Gaussian 09 GINC-KIMIK2021 CBGUSER 000046646 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 185.11090319999994 0 1 AuxInfo=1/0/N:13,11,7,8,9,10,14,5,6,12,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26FOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6s7;s6s8;s2;s3s4;s11;s1s12;s7;s8;s9;s10;s4;s11;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22077.inp" -scrdir="/scratch/" chk=000046646.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000046646 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 1 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 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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 13 13 13 14 14 14 6 11 12 5 12 19 7 8 9 10 9 15 10 16 17 18 13 20 21 14 22 23 24 25 26 1.3601 1.361 1.4268 1.2266 1.3951 1.4014 1.0179 1.3948 1.3948 1.395 1.395 1.3947 1.0871 1.395 1.081 1.0859 1.0867 1.514 1.0972 1.0955 1.5079 1.0936 1.095 1.0951 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 12 4 4 7 2 2 9 5 5 9 5 5 10 6 6 7 6 6 8 2 2 2 13 13 20 3 3 4 11 11 11 22 22 23 1 1 1 12 12 25 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 19 19 7 8 8 9 10 10 9 15 15 10 16 16 7 17 17 8 18 18 13 20 21 20 21 21 4 14 14 22 23 24 23 24 24 12 25 26 25 26 26 117.0732 128.1342 115.2427 116.6231 120.0167 119.9785 120.0048 120.0067 119.9995 119.9938 119.9971 120.7603 119.2416 120.0042 124.281 115.7148 120.0089 122.3213 117.647 119.9912 120.2536 119.7552 109.0065 111.8488 109.1811 107.4212 109.7729 109.5803 127.4074 120.8983 111.6943 110.9864 110.6057 110.6288 108.8011 108.8322 106.8702 111.226 108.0394 108.0534 109.9148 109.8786 109.6828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 6 12 12 19 19 5 5 19 19 4 4 8 8 4 4 7 7 2 2 10 10 2 2 9 9 5 5 15 15 5 5 16 16 2 2 2 20 20 20 21 21 21 3 3 3 4 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 6 6 11 11 11 5 5 5 5 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 9 10 13 20 21 7 8 7 8 3 14 3 14 9 15 9 15 10 16 10 16 7 17 7 17 8 18 8 18 6 17 6 17 6 18 6 18 22 23 24 22 23 24 22 23 24 1 25 26 1 25 26 -30.0022 150.0999 -150.6009 -31.9628 89.4881 -179.9686 0.0967 -0.0063 -179.941 -0.0198 -179.9934 -179.9817 0.0448 -179.9347 0.4342 0.0 -179.6311 179.9386 -0.0424 0.004 -179.9771 -179.8944 -1.6693 0.0035 178.2286 179.8984 -0.096 0.0005 -179.9939 -0.0037 -178.3105 179.633 1.3262 -0.0042 179.9902 179.9784 -0.0272 -179.4005 -58.5367 59.6809 59.2252 -179.9109 -61.6934 -59.856 61.0078 179.2254 -0.4084 -120.0154 119.1925 179.5671 59.9601 -60.832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 156 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= 5886 NPrTT= 30220 LenC2= 5163 LenP2D= 17446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 4.60D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00309 0.00486 0.00524 0.01593 0.01896 0.01998 0.02059 0.02154 0.02155 0.02157 0.02163 0.02166 0.02211 0.02251 0.02531 0.04106 0.05177 0.05660 0.05759 0.05803 0.07155 0.08947 0.11271 0.13594 0.13960 0.15075 0.15928 0.16003 0.16018 0.16037 0.16134 0.16239 0.16296 0.16989 0.21790 0.22162 0.22938 0.23185 0.23495 0.23866 0.24582 0.25048 0.28686 0.29711 0.31145 0.31993 0.33086 0.34088 0.34215 0.34313 0.34373 0.34560 0.34686 0.35123 0.35197 0.35621 0.35789 0.36030 0.37829 0.41246 0.42329 0.43747 0.44485 0.45510 0.46426 0.46918 0.47446 0.48153 0.53890 0.55335 0.81354 RFO step: Lambda=-6.04003245D-08. 1 2 0.00089233 0.00000068 0.00000030 0.00000004 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 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 2.78131 2.65146 2.78964 2.39811 2.69582 2.60184 1.93952 2.67602 2.68881 2.67917 2.67850 2.66530 2.07403 2.65470 2.06299 2.06637 2.06782 2.88401 2.09735 2.09728 2.89786 2.08853 2.08481 2.08488 2.08483 2.08467 2.05512 2.24437 2.04022 1.99859 2.05626 2.14309 2.08384 2.17673 2.01865 2.08780 2.11111 2.09277 2.07931 2.08788 2.08634 2.10896 2.08529 2.11881 2.07909 2.11045 2.06739 2.10535 1.86454 1.90969 1.90935 1.94207 1.94235 1.89544 2.22086 2.06943 1.99290 1.92180 1.93119 1.93117 1.89417 1.89408 1.89043 1.94424 1.87561 1.87557 1.91812 1.91889 1.93074 0.00510 -3.13633 3.13096 -1.04796 1.02655 -3.13736 0.00408 0.00257 -3.13918 -0.00194 3.13943 3.14128 -0.00053 3.14084 -0.00039 -0.00061 3.14135 -3.14069 0.00054 0.00075 -3.14121 -3.14056 0.00033 0.00087 -3.14143 3.14071 -0.00052 -0.00073 3.14122 -0.00021 -3.14111 3.14102 0.00013 -0.00009 3.14114 -3.14131 -0.00009 3.13959 -1.04963 1.04576 1.05615 -3.13307 -1.03768 -1.06040 1.03357 3.12895 -3.14060 1.06582 -1.06340 0.00119 -2.07557 2.07840 0.00011 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00008 0.00002 0.00000 0.00003 0.00001 -0.00003 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00008 0.00000 -0.00007 -0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00006 0.00010 0.00004 0.00002 -0.00007 -0.00003 -0.00012 -0.00009 0.00006 0.00007 0.00009 -0.00060 -0.00061 -0.00033 -0.00034 0.00031 0.00004 0.00004 -0.00022 0.00002 -0.00004 0.00003 -0.00003 -0.00002 0.00000 -0.00003 0.00000 0.00004 0.00003 0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00004 0.00005 0.00002 0.00000 0.00000 -0.00003 -0.00010 -0.00009 -0.00008 -0.00009 -0.00009 -0.00008 -0.00015 -0.00014 -0.00013 -0.00039 -0.00049 -0.00043 -0.00015 -0.00025 -0.00018 0.00025 0.00003 0.00000 0.00002 0.00003 -0.00001 -0.00003 0.00006 0.00000 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 0.00003 0.00005 0.00013 0.00003 0.00000 -0.00001 -0.00004 0.00006 0.00004 -0.00005 0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00003 0.00003 0.00001 -0.00005 0.00004 -0.00003 -0.00004 0.00007 -0.00001 -0.00002 0.00003 0.00004 0.00003 0.00009 -0.00001 -0.00008 -0.00006 -0.00006 -0.00013 0.00019 0.00005 -0.00005 -0.00003 -0.00001 0.00001 0.00002 0.00005 -0.00020 -0.00010 0.00024 -0.00002 0.00002 -0.00032 -0.00022 0.00031 0.00033 0.00033 -0.00140 -0.00146 -0.00063 -0.00069 0.00083 0.00074 0.00007 -0.00002 0.00000 -0.00006 0.00006 0.00000 -0.00009 0.00004 -0.00016 -0.00003 0.00009 0.00015 -0.00001 0.00005 -0.00017 -0.00002 -0.00008 0.00007 0.00002 -0.00004 0.00008 0.00002 0.00017 0.00001 0.00004 -0.00012 0.00030 0.00030 0.00027 0.00025 0.00024 0.00022 0.00039 0.00038 0.00036 0.00060 0.00066 0.00049 0.00068 0.00075 0.00058 0.00033 0.00005 0.00000 0.00005 0.00003 -0.00004 -0.00001 0.00007 0.00002 0.00004 -0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00003 0.00004 0.00006 0.00014 0.00003 0.00000 -0.00001 -0.00005 0.00005 0.00000 -0.00006 0.00002 0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00007 0.00005 0.00000 -0.00002 0.00003 0.00001 -0.00006 0.00006 -0.00004 -0.00003 0.00007 -0.00002 -0.00002 0.00004 0.00000 0.00003 0.00007 0.00002 -0.00007 -0.00005 0.00002 -0.00013 0.00011 0.00004 -0.00001 -0.00004 -0.00001 0.00001 0.00002 -0.00001 -0.00010 -0.00006 0.00026 -0.00009 0.00000 -0.00044 -0.00031 0.00037 0.00041 0.00041 -0.00200 -0.00207 -0.00096 -0.00103 0.00114 0.00078 0.00012 -0.00024 0.00002 -0.00010 0.00009 -0.00003 -0.00012 0.00004 -0.00019 -0.00003 0.00013 0.00018 0.00000 0.00005 -0.00022 -0.00004 -0.00010 0.00008 0.00000 -0.00005 0.00013 0.00008 0.00019 0.00001 0.00003 -0.00015 0.00021 0.00021 0.00019 0.00015 0.00016 0.00014 0.00025 0.00025 0.00024 0.00020 0.00017 0.00007 0.00053 0.00050 0.00040 2.78164 2.65151 2.78964 2.39816 2.69586 2.60180 1.93952 2.67609 2.68883 2.67922 2.67848 2.66528 2.07404 2.65469 2.06300 2.06638 2.06783 2.88404 2.09739 2.09734 2.89800 2.08856 2.08481 2.08487 2.08479 2.08472 2.05512 2.24431 2.04025 1.99863 2.05625 2.14310 2.08384 2.17675 2.01858 2.08786 2.11111 2.09274 2.07934 2.08789 2.08628 2.10902 2.08525 2.11877 2.07916 2.11043 2.06737 2.10539 1.86454 1.90972 1.90942 1.94209 1.94228 1.89539 2.22088 2.06929 1.99301 1.92184 1.93118 1.93113 1.89416 1.89409 1.89045 1.94423 1.87551 1.87552 1.91838 1.91880 1.93074 0.00466 -3.13664 3.13133 -1.04755 1.02696 -3.13936 0.00201 0.00161 -3.14021 -0.00080 3.14021 3.14140 -0.00078 3.14086 -0.00049 -0.00051 3.14132 -3.14080 0.00058 0.00056 -3.14124 -3.14043 0.00051 0.00087 -3.14138 3.14049 -0.00056 -0.00083 3.14130 -0.00021 -3.14116 3.14115 0.00020 0.00011 3.14115 -3.14127 -0.00023 3.13980 -1.04942 1.04595 1.05630 -3.13291 -1.03754 -1.06015 1.03381 3.12919 -3.14040 1.06599 -1.06333 0.00173 -2.07507 2.07880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000015 0.003270 0.000892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.693094e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 13 13 13 14 14 14 6 11 12 5 12 19 7 8 9 10 9 15 10 16 17 18 13 20 21 14 22 23 24 25 26 1.4718 1.4031 1.4762 1.269 1.4266 1.3768 1.0264 1.4161 1.4229 1.4178 1.4174 1.4104 1.0975 1.4048 1.0917 1.0935 1.0942 1.5262 1.1099 1.1098 1.5335 1.1052 1.1032 1.1033 1.1032 1.1032 -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 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 6 5 5 12 4 4 7 2 2 9 5 5 9 5 5 10 6 6 7 6 6 8 2 2 2 13 13 20 3 3 4 11 11 11 22 22 23 1 1 1 12 12 25 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 12 19 19 7 8 8 9 10 10 9 15 15 10 16 16 7 17 17 8 18 18 13 20 21 20 21 21 4 14 14 22 23 24 23 24 24 12 25 26 25 26 26 117.7495 128.5929 116.8963 114.5108 117.8148 122.7902 119.395 124.7175 115.6602 119.6223 120.9577 119.9067 119.1356 119.6269 119.5386 120.8345 119.4781 121.3987 119.1232 120.9199 118.4525 120.6276 106.8301 109.4172 109.398 111.2724 111.2884 108.6007 127.246 118.5693 114.1847 110.1111 110.6493 110.6481 108.5281 108.5225 108.3139 111.397 107.4648 107.4624 109.9002 109.9443 110.6233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 6 6 6 12 12 19 19 5 5 19 19 4 4 8 8 4 4 7 7 2 2 10 10 2 2 9 9 5 5 15 15 5 5 16 16 2 2 2 20 20 20 21 21 21 3 3 3 4 4 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 6 6 11 11 11 5 5 5 5 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 9 10 13 20 21 7 8 7 8 3 14 3 14 9 15 9 15 10 16 10 16 7 17 7 17 8 18 8 18 6 17 6 17 6 18 6 18 22 23 24 22 23 24 22 23 24 1 25 26 1 25 0.2923 -179.6987 179.3908 -60.0437 58.8169 -179.7574 0.2338 0.1472 -179.8616 -0.1112 179.8759 179.9823 -0.0306 179.9568 -0.0225 -0.0347 179.986 -179.9481 0.031 0.0429 -179.978 -179.9407 0.0187 0.0501 -179.9906 179.9496 -0.0296 -0.042 179.9789 -0.012 -179.9723 179.9675 0.0072 -0.0049 179.9739 -179.9837 -0.0049 179.8853 -60.1392 59.9176 60.5129 -179.5117 -59.4549 -60.7565 59.2189 179.2757 -179.9432 61.0671 -60.9281 0.0684 -118.9212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 185.11090319999994 AuxInfo=1/0/N:13,11,7,8,9,10,14,5,6,12,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26FOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6s7;s6s8;s2;s3s4;s11;s1s12;s7;s8;s9;s10;s4;s11;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.863335 0.000000 2.639068 6.519936 0.000000 3.598229 5.545918 2.357336 0.000000 4.864442 4.150789 3.010568 1.395129 0.000000 7.534049 1.360996 5.267438 4.184923 2.789794 0.000000 6.014445 3.658607 4.389531 2.416379 1.394830 2.416117 0.000000 5.263064 3.658596 2.863451 2.415925 1.394844 2.416064 2.415986 0.000000 7.260906 2.386929 5.348614 3.690677 2.415801 1.395029 1.394737 2.789660 0.000000 6.652085 2.386792 4.188174 3.690673 2.416113 1.394971 2.789940 1.394983 2.416135 0.000000 9.784563 1.426800 7.584585 6.324793 4.965976 2.378166 4.153398 4.750749 2.783634 3.614838 0.000000 2.368322 6.505134 1.226608 1.401416 2.514953 5.168993 3.753371 2.959375 4.927770 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22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13094 0.86139 1.02185 0.91585 1.22064 1.29310 1.42723 0.38624 0.42391 0.49374 1.13219 0.85949 0.93641 0.88685 0.99811 1.21917 1.26433 0.15229 0.36560 0.42898 1.13248 0.85920 0.97558 0.84414 1.32637 1.05764 1.01438 0.42674 0.19392 0.36879 1.15910 0.83113 0.82150 0.74051 0.97941 0.98387 1.17463 0.11962 0.15591 0.48945 1.17429 0.81408 0.76544 0.25639 0.82460 0.95872 0.83618 -0.10241 -0.22997 0.19494 1.17436 0.81402 0.77668 0.25578 0.79359 0.95686 0.82628 -0.05077 -0.09232 0.19172 1.17429 0.81406 0.74401 0.54714 0.92517 0.92635 0.80135 0.13502 0.14242 0.26078 1.17430 0.81406 0.75167 0.53650 0.94745 0.93614 0.76796 0.06032 0.10395 0.23352 1.17428 0.81411 0.74819 0.51272 0.93300 0.92498 0.80164 0.05130 0.11852 0.27263 1.17432 0.81404 0.74914 0.55271 0.92376 0.94177 0.77829 0.05321 0.16747 0.24417 1.17433 0.81422 0.74775 0.58568 0.84187 0.85488 0.92349 0.05163 0.11237 0.15436 1.17445 0.81417 0.79084 0.22249 0.89380 0.87211 0.75659 0.09642 0.05451 0.16169 1.17419 0.81430 0.72724 0.67553 0.88903 0.91511 0.93099 0.14925 0.18708 0.22657 1.17428 0.81410 0.75623 0.59760 0.78553 0.84506 0.99599 0.08044 0.10650 0.16482 0.52042 0.25578 0.51050 0.17677 0.51989 0.22848 0.51522 0.22885 0.50119 0.20095 0.51914 0.27194 0.52220 0.26847 0.51233 0.27870 0.51246 0.25517 0.51208 0.25765 0.51752 0.26617 0.51735 0.26545 2.8258 5.7893 -0.8040 6.4921 -85.4495 -76.2714 -83.5802 -11.6785 -3.6946 -0.0221 -3.6825 5.4956 -1.8131 -11.6785 -3.6946 -0.0221 107.7024 4.3523 1.8612 -8.9158 78.2263 -7.4095 -18.2084 -2.8564 2.1638 3.6333 -5553.6738 -441.3573 -140.8898 -132.3068 -56.6999 -10.3025 -0.6517 25.1331 -0.6797 -950.9469 -876.3892 -108.1329 -2.5002 9.3750 3.3514 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 0 185.11090319999994 AuxInfo=1/0/N:13,11,7,8,9,10,14,5,6,12,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26FOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6s7;s6s8;s2;s3s4;s11;s1s12;s7;s8;s9;s10;s4;s11;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.213600 0.000000 3.652751 6.654787 0.000000 2.636980 5.662693 2.370883 0.000000 4.023397 4.236337 3.036574 1.426568 0.000000 6.812341 1.403092 5.392993 4.262074 2.836592 0.000000 4.636072 3.760741 4.428759 2.434268 1.416087 2.442805 0.000000 5.112004 3.693970 2.961585 2.501629 1.422855 2.455364 2.451070 0.000000 6.045123 2.498915 5.438502 3.740025 2.459549 1.417758 1.410413 2.840149 0.000000 6.406550 2.387484 4.314941 3.769602 2.444230 1.417403 2.812407 1.404809 2.450635 0.000000 8.939955 1.476215 7.855772 6.540698 5.154136 2.465089 4.310862 4.918826 2.901323 3.740325 0.000000 2.482863 6.623364 1.269026 1.376833 2.526097 5.260244 3.755310 3.058339 4.974928 4.458852 7.655140 0.000000 10.409892 2.411006 9.064816 7.949454 6.537281 3.730325 5.800916 6.103440 4.398873 4.788458 1.526152 8.990451 0.000000 1.471807 8.043956 2.413143 2.444829 3.834098 6.655988 4.840295 4.568850 6.180641 5.959008 8.980120 1.533482 10.370561 0.000000 4.265600 4.658970 4.932931 2.647218 2.181669 3.433833 1.097528 3.447498 2.168219 3.909927 4.962996 4.021789 6.486858 4.801217 0.000000 5.131559 4.563606 2.243155 2.745004 2.178965 3.447816 3.438452 1.091685 3.931809 2.176557 5.881896 2.771041 6.963960 4.293192 4.347462 0.000000 6.679305 2.795220 6.464997 4.598554 3.441164 2.195700 2.164754 3.933447 1.093478 3.451809 2.601023 5.903152 4.116927 6.997881 2.476961 5.025048 0.000000 7.288498 2.564241 4.764915 4.671546 3.442578 2.164319 3.906463 2.176497 3.432632 1.094245 4.037310 5.155861 4.775375 6.686786 5.003942 2.521837 4.347083 0.000000 2.064265 6.182462 3.223016 1.026351 2.100761 4.788111 2.573812 3.397279 3.981559 4.544651 6.875736 2.030165 8.348586 2.474947 2.337445 3.757332 4.653712 5.522428 0.000000 8.777786 2.121411 7.969080 6.492779 5.167752 2.753521 4.196860 5.113503 2.848557 4.075131 1.109871 7.666995 2.188609 8.920981 4.718175 6.116204 2.360082 4.506391 6.732564 0.000000 8.759748 2.121138 7.952572 6.476337 5.152644 2.744486 4.181382 5.101235 2.835115 4.066174 1.109834 7.649765 2.188782 8.902535 4.702027 6.104409 2.347555 4.500801 6.715934 1.802595 0.000000 11.073857 3.384083 9.986890 8.707975 7.324463 4.599259 6.437833 7.031858 5.029989 5.769441 2.170376 9.823067 1.105201 11.149027 6.990333 7.943166 4.527866 5.840337 9.011128 2.533921 2.535711 0.000000 10.705550 2.664130 9.153376 8.201035 6.787935 3.996874 6.174888 6.228468 4.817072 4.883584 2.175722 9.168012 1.103234 10.581685 6.924407 7.011329 4.660051 4.727030 8.664784 3.105368 2.533032 1.792626 0.000000 10.719064 2.662294 9.165311 8.212448 6.797774 4.001323 6.184450 6.236200 4.824232 4.888505 2.175738 9.180433 1.103273 10.595458 6.934930 7.018949 4.666476 4.729197 8.676504 2.534305 3.105485 1.792594 1.788647 0.000000 2.087586 8.621536 2.743952 3.167003 4.488043 7.253006 5.521847 5.112165 6.833227 6.495713 9.589988 2.172659 10.955560 1.103245 5.501570 4.737552 7.661278 7.161026 3.231683 9.630674 9.440408 11.750683 11.072547 11.232246 0.000000 2.087491 8.625928 2.743697 3.168431 4.490452 7.256883 5.526001 5.113290 6.837818 6.497944 9.596732 2.173158 10.964538 1.103160 5.506387 4.736652 7.666695 7.162639 3.233212 9.465935 9.618491 11.760533 11.227240 11.096102 1.814238 0.000000 2.3523286 0.2379496 0.2170032 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= 157 157 157 157 157 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 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 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= 5886 NPrTT= 30220 LenC2= 5161 LenP2D= 17333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.40D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 159 159 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -692.166779044580 -692.095781082468 0.070997962112 -692.318235617622 -0.222454535154 -692.395873024025 -0.077637406403 -692.431905153491 -0.036032129467 -692.433729415447 -0.001824261956 -692.434002477966 -0.000273062518 -692.434060009097 -0.000057531131 -692.434065511371 -0.000005502274 -692.434003284246 0.000062227125 -692.434003267661 0.000000016585 -692.434003465383 -0.000000197721 -692.434003477584 -0.000000012202 -692.434003497258 -0.000000019674 -692.434003498277 -0.000000001019 -692.434003498274 0.000000000002 -692.434003498275 -0.000000000001 -692.434003498 17 6.902225719084e+02 -3.310873228533e+03 1.083320428807e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11177322e+00 2.27768542e+00 -3.16329479e-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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.042415084 -0.036764194 -0.002486427 0.013363569 -0.032112549 0.004207733 0.007194501 -0.045977057 0.001270008 -0.021572192 0.003183666 -0.001609798 -0.006639116 -0.006756895 -0.000629600 -0.006071763 0.008540541 0.000581353 0.002243811 0.008040087 0.000199999 0.012934248 -0.022233343 0.002399819 -0.007371825 0.017030968 -0.000051604 0.000297821 -0.007088735 0.001879837 0.021004528 0.010515809 -0.007694575 0.009049804 0.035812722 -0.000099028 0.002717405 -0.008836331 0.003931342 0.019589188 0.034354441 0.001096638 -0.002898023 0.006619829 -0.000187185 -0.010586776 0.001267966 -0.000898355 0.005481332 0.001838593 0.000122470 0.003450140 -0.004088090 0.000111926 -0.002929161 0.004703637 -0.000283903 -0.007683857 0.005218574 -0.002970659 0.001645661 0.009040303 0.004128559 0.004550952 0.004854601 -0.002517559 0.003938395 -0.001973161 0.004739058 -0.001653551 -0.003011828 -0.005098179 0.001717522 0.008850146 -0.007602939 0.000642470 0.008970300 0.007461070 0.045977057 0.012844702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -692.467577525989 -692.467603738498 -0.000026212509 -692.467602729686 0.000001008812 -692.467603959523 -0.000001229837 -692.467603964063 -0.000000004540 -692.467603976647 -0.000000012584 -692.467603976880 -0.000000000233 -692.467603976905 -0.000000000025 -692.467603976913 -0.000000000007 -692.467603977 9 6.891771872793e+02 -3.288151178877e+03 1.072687657127e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 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 -24.273386 -18.790832 -18.749786 -14.051685 -10.017388 -9.993847 -9.965411 -9.959414 -9.955617 -9.918232 -9.914005 -9.906200 -9.905805 -9.895988 -1.090074 -0.966897 -0.961506 -0.873627 -0.778170 -0.713553 -0.691164 -0.684322 -0.656351 -0.594257 -0.566328 -0.560165 -0.518464 -0.502528 -0.481632 -0.458950 -0.455627 -0.432305 -0.431682 -0.419872 -0.401751 -0.383389 -0.378207 -0.373614 -0.360721 -0.353234 -0.350893 -0.341187 -0.329738 -0.326458 -0.319255 -0.311005 -0.289863 -0.281927 -0.247524 -0.232585 -0.217754 -0.183641 -0.053948 -0.043589 -0.000546 0.002369 0.051664 0.070182 0.080885 0.086830 0.095834 0.105266 0.111571 0.142347 0.143869 0.155854 0.159395 0.160701 0.166733 0.178792 0.180121 0.180953 0.182907 0.187328 0.199184 0.222422 0.248656 0.254241 0.259030 0.266712 0.267591 0.280107 0.283057 0.289876 0.291473 0.300735 0.310830 0.315462 0.331413 0.335862 0.340286 0.351644 0.368063 0.378998 0.390112 0.393725 0.400300 0.411111 0.414040 0.433149 0.445782 0.454774 0.468997 0.492211 0.492783 0.507029 0.544948 0.570809 0.581050 0.611631 0.631531 0.636786 0.652659 0.690998 0.720358 0.753367 0.758005 0.799713 0.813363 0.821222 0.837145 0.861361 0.887626 0.905627 0.923393 0.940048 0.945872 0.950861 0.966550 0.974261 1.022046 1.035056 1.049471 1.059966 1.062884 1.067037 1.075350 1.085648 1.152261 1.177161 1.197938 1.223194 1.274613 1.312741 1.346752 1.397733 1.469056 1.679460 1.801148 1.850240 22.274991 22.386779 22.496322 22.527810 22.542508 22.571607 22.621417 22.624341 22.706474 22.771071 31.488355 41.538013 41.565168 52.924428 37.169720 29.116084 29.117619 22.044445 15.957367 15.958023 15.956950 15.959604 15.956917 15.954671 15.954841 15.954510 15.954443 15.956359 3.661470 2.524379 2.478160 2.133050 1.596873 1.638569 1.721253 1.614370 1.795327 1.557983 1.563336 1.610013 1.594400 1.350663 1.572858 2.293360 1.275821 1.035864 1.902602 1.525905 1.324506 1.239262 1.437042 1.840636 1.866091 1.566100 1.329537 1.409915 2.858193 1.611225 1.488728 2.055755 1.745544 2.061639 1.896125 1.150818 2.450560 1.799111 1.922303 1.392058 1.958156 2.490578 1.950788 1.491306 1.456002 1.168109 1.268921 1.830782 1.272893 1.560433 1.358836 1.354556 1.213557 1.271987 1.620281 1.656086 1.454753 1.100336 1.611029 1.692830 1.816969 1.258454 1.170962 1.904696 1.111266 1.393537 1.615445 1.119710 1.627263 1.394638 1.683362 1.576303 1.730981 1.311912 1.750814 1.298938 1.942362 1.890866 2.069077 1.942261 1.540072 2.572122 1.957221 1.420006 1.783499 2.489024 1.480979 2.284411 2.588504 1.501204 2.401710 3.250130 2.154174 1.986644 2.072515 3.165438 2.507086 2.492459 2.202448 2.221305 2.638710 2.654667 2.739105 2.505606 2.796208 2.960696 2.652300 2.989272 2.951010 2.909341 2.955514 2.979746 3.233382 2.911472 3.009003 2.883615 2.718888 3.094722 2.945730 2.882037 2.621265 2.514926 2.643823 2.710566 2.727272 2.846802 2.955006 2.618403 2.689608 2.735503 2.822744 3.775575 3.161434 5.050414 5.389899 6.123090 57.409380 57.410772 57.404710 57.391248 57.397558 57.408097 57.392040 57.382762 57.397813 57.382549 80.072374 105.845528 105.841571 135.443611 6.891771872793D+02 PT3704S 2017-05-13T22:36:19.000+02:00 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 N C C C C C C C C C C H H H H H H H H H H H H -0.174898 -0.243430 -0.199243 -0.455139 0.507751 0.353814 -0.470589 -0.325849 -0.351367 -0.398878 -0.260590 0.162926 -0.689289 -0.320559 0.223800 0.312731 0.251633 0.255928 0.297868 0.208917 0.209332 0.208974 0.232367 0.230268 0.216316 0.217205 0.00000 -9.99385 -9.96541 -9.95941 -9.95562 -9.91823 -9.91400 -9.90620 -9.90580 -9.89599 -1.09007 -0.96690 -0.96151 -0.87363 -0.77817 -0.71355 -0.69116 -0.68432 -0.65635 -0.59426 -0.56633 -0.56016 -0.51846 -0.50253 -0.48163 -0.45895 -0.45563 -0.43231 -0.43168 -0.41987 -0.40175 -0.38339 -0.37821 -0.37361 -0.36072 -0.35323 -0.35089 -0.34119 -0.32974 -0.32646 -0.31926 -0.31101 -0.28986 -0.28193 -0.24752 -0.23259 -0.21775 -0.18364 -0.05395 -0.04359 -0.00055 0.00237 0.05166 0.07018 0.08088 0.08683 0.09583 0.10527 0.11157 0.14235 0.14387 0.15585 0.15940 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13100 0.86140 1.02026 0.93160 1.39954 1.11423 1.39407 0.51930 0.37880 0.50033 1.13234 0.85934 0.94530 0.90907 0.97264 1.16082 1.29363 0.17629 0.35608 0.45780 1.13253 0.85918 0.97392 0.86445 1.30611 1.02655 1.04125 0.44351 0.23088 0.37664 1.15913 0.83112 0.82448 0.74098 0.97168 1.01856 1.13489 0.11392 0.19850 0.44667 1.17435 0.81414 0.76195 0.30743 0.80365 0.93634 0.84192 -0.10605 -0.19831 0.17077 1.17445 0.81405 0.77584 0.30086 0.77508 0.93465 0.82418 -0.05441 -0.06398 0.17493 1.17434 0.81407 0.74481 0.57199 0.91484 0.91177 0.79853 0.13634 0.14076 0.24584 1.17436 0.81409 0.75209 0.54977 0.93858 0.90978 0.77445 0.06695 0.11432 0.22890 1.17431 0.81416 0.74647 0.52126 0.92265 0.90380 0.81204 0.05034 0.11321 0.27029 1.17435 0.81408 0.74889 0.56639 0.91475 0.92255 0.78920 0.04139 0.16140 0.23795 1.17442 0.81422 0.74761 0.60844 0.80348 0.83023 0.94629 0.04092 0.10978 0.16960 1.17450 0.81421 0.79129 0.25217 0.88158 0.85610 0.76197 0.09367 0.06496 0.16265 1.17422 0.81433 0.72527 0.69069 0.86834 0.91462 0.93638 0.13297 0.19282 0.23460 1.17453 0.81401 0.76537 0.64123 0.94465 0.62710 0.96925 0.14384 0.04378 0.19071 0.51510 0.26162 0.50594 0.18853 0.51631 0.23702 0.51121 0.23712 0.48521 0.17543 0.51468 0.27800 0.51471 0.27825 0.50763 0.28538 0.50834 0.25868 0.50831 0.25861 0.50864 0.24659 0.50866 0.24650 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 N C C C C C C C C C C H H H H H H H H H H H H -0.250530 -0.263306 -0.255022 -0.439932 0.493788 0.344351 -0.453303 -0.323281 -0.328535 -0.370954 -0.244995 0.146890 -0.684239 -0.314475 0.223278 0.305529 0.246671 0.251670 0.339360 0.207321 0.207045 0.206993 0.232978 0.233083 0.244777 0.244836 0.00000 7.35031667e-01 1.16610690e+00 -3.88487921e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8683 2.9639 -0.9874 3.6401 -66.2123 -83.9840 -83.6611 2.5074 -1.9888 -0.1075 11.7402 -6.0315 -5.7087 2.5074 -1.9888 -0.1075 -10.3146 -31.0096 12.0916 16.4519 9.2549 -5.2190 -16.9439 -9.1994 0.6379 -12.5585 -4564.5941 -563.1986 -159.5836 286.4408 64.4284 177.4408 46.6115 139.9418 61.5108 -1092.5033 -869.8627 -124.1047 55.1206 49.4597 45.8880 0 -692.467604 5.468E-9 2.904E-5 8.7285324,-4.4842804,-4.2442519,1.8641695,-1.4786559,-0.0798873 C01 [X(C10H12F1N1O2)] 0.7350317 1.1661069 -0.3884879 @ 0.000008665 0.000110730 -0.000029665 0.000015812 0.000008892 0.000004569 -0.000010205 -0.000006581 0.000016695 -0.000009163 0.000033463 0.000033686 -0.000022138 -0.000040210 -0.000012962 -0.000016333 -0.000027399 0.000002732 0.000039219 0.000014369 -0.000004443 0.000017491 0.000005563 0.000009493 -0.000023278 0.000038180 -0.000006043 0.000010200 -0.000002914 -0.000014715 -0.000030545 -0.000046738 0.000002482 0.000026967 0.000019543 -0.000080031 0.000008610 -0.000008102 0.000003973 -0.000015822 -0.000132383 0.000097261 -0.000005524 0.000003171 -0.000000135 -0.000007621 -0.000000686 0.000001701 0.000006266 -0.000004250 -0.000000342 0.000003015 -0.000000382 0.000000545 0.000010504 -0.000012369 0.000012745 -0.000001698 0.000011618 -0.000010807 0.000009906 0.000021883 0.000010036 0.000007890 0.000005500 0.000002368 -0.000000503 -0.000001614 0.000003595 -0.000004294 0.000006048 0.000000524 -0.000014094 0.000021155 -0.000023108 -0.000003328 -0.000016488 -0.000020155 185.11090319999994 AuxInfo=1/0/N:13,11,7,8,9,10,14,5,6,12,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26FOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6s7;s6s8;s2;s3s4;s11;s1s12;s7;s8;s9;s10;s4;s11;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000046646 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12FNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.11090319999994 0 1 AuxInfo=1/0/N:13,11,7,8,9,10,14,5,6,12,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26FOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6s7;s6s8;s2;s3s4;s11;s1s12;s7;s8;s9;s10;s4;s11;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23352.inp" -scrdir="/scratch/" chk=000046646-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 000046646 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1 0 0 2 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000262 0.000058 0.028575 0.010788 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.006823e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.8187331028 164 384 164 52 52 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 0 185.11090319999994 AuxInfo=1/0/N:13,11,7,8,9,10,14,5,6,12,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26FOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6s7;s6s8;s2;s3s4;s11;s1s12;s7;s8;s9;s10;s4;s11;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.213600 0.000000 3.652751 6.654786 0.000000 2.636981 5.662692 2.370882 0.000000 4.023397 4.236337 3.036574 1.426568 0.000000 6.812341 1.403092 5.392992 4.262073 2.836592 0.000000 4.636072 3.760742 4.428758 2.434268 1.416087 2.442806 0.000000 5.112004 3.693969 2.961585 2.501629 1.422856 2.455363 2.451070 0.000000 6.045123 2.498915 5.438501 3.740025 2.459549 1.417758 1.410414 2.840149 0.000000 6.406550 2.387484 4.314940 3.769601 2.444230 1.417403 2.812408 1.404809 2.450636 0.000000 8.939955 1.476216 7.855771 6.540698 5.154137 2.465090 4.310863 4.918826 2.901323 3.740326 0.000000 2.482863 6.623364 1.269025 1.376834 2.526097 5.260243 3.755310 3.058339 4.974928 4.458852 7.655140 0.000000 10.409893 2.411007 9.064816 7.949454 6.537282 3.730326 5.800917 6.103440 4.398873 4.788459 1.526152 8.990451 0.000000 1.471806 8.043955 2.413144 2.444830 3.834097 6.655988 4.840294 4.568850 6.180641 5.959007 8.980120 1.533483 10.370562 0.000000 4.265600 4.658970 4.932932 2.647218 2.181669 3.433833 1.097528 3.447499 2.168220 3.909928 4.962996 4.021790 6.486858 4.801217 0.000000 5.131559 4.563606 2.243154 2.745003 2.178965 3.447816 3.438452 1.091686 3.931809 2.176557 5.881896 2.771041 6.963960 4.293191 4.347462 0.000000 6.679306 2.795220 6.464997 4.598554 3.441164 2.195701 2.164754 3.933447 1.093478 3.451809 2.601023 5.903153 4.116927 6.997882 2.476962 5.025048 0.000000 7.288498 2.564240 4.764914 4.671545 3.442578 2.164318 3.906463 2.176497 3.432632 1.094245 4.037310 5.155861 4.775375 6.686786 5.003943 2.521837 4.347083 0.000000 2.064266 6.182462 3.223016 1.026352 2.100761 4.788111 2.573811 3.397279 3.981559 4.544651 6.875736 2.030166 8.348586 2.474947 2.337445 3.757332 4.653713 5.522428 0.000000 8.777786 2.121412 7.969080 6.492778 5.167752 2.753521 4.196860 5.113503 2.848557 4.075132 1.109872 7.666994 2.188609 8.920981 4.718175 6.116204 2.360081 4.506391 6.732563 0.000000 8.759749 2.121139 7.952572 6.476337 5.152644 2.744487 4.181382 5.101235 2.835116 4.066175 1.109835 7.649765 2.188782 8.902535 4.702027 6.104410 2.347555 4.500801 6.715934 1.802595 0.000000 11.073857 3.384083 9.986889 8.707975 7.324463 4.599260 6.437833 7.031857 5.029989 5.769441 2.170375 9.823067 1.105201 11.149027 6.990333 7.943166 4.527866 5.840337 9.011128 2.533922 2.535711 0.000000 10.705551 2.664130 9.153375 8.201034 6.787936 3.996874 6.174889 6.228468 4.817072 4.883584 2.175722 9.168012 1.103234 10.581684 6.924407 7.011329 4.660051 4.727030 8.664784 3.105368 2.533031 1.792625 0.000000 10.719064 2.662295 9.165311 8.212448 6.797774 4.001323 6.184450 6.236200 4.824231 4.888506 2.175737 9.180433 1.103273 10.595458 6.934929 7.018949 4.666475 4.729197 8.676504 2.534305 3.105485 1.792594 1.788647 0.000000 2.087585 8.621536 2.743952 3.167003 4.488042 7.253006 5.521846 5.112165 6.833227 6.495713 9.589988 2.172659 10.955560 1.103246 5.501570 4.737551 7.661278 7.161026 3.231683 9.630674 9.440408 11.750682 11.072547 11.232246 0.000000 2.087490 8.625928 2.743697 3.168431 4.490452 7.256882 5.526000 5.113290 6.837818 6.497943 9.596732 2.173158 10.964539 1.103160 5.506387 4.736652 7.666695 7.162639 3.233212 9.465935 9.618491 11.760532 11.227240 11.096102 1.814238 0.000000 C10H12FNO2 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 0 185.11090319999994 AuxInfo=1/0/N:13,11,7,8,9,10,14,5,6,12,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,13.1/rA:26FOO1NC3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;s4;s2;s5;s5;s6s7;s6s8;s2;s3s4;s11;s1s12;s7;s8;s9;s10;s4;s11;s11;s13;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3523285 0.2379496 0.2170032 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= 5886 NPrTT= 30220 LenC2= 5161 LenP2D= 17333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.40D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 158 158 158 159 159 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -692.216874762412 -692.082591905095 0.134282857317 -692.343370530307 -0.260778625212 -692.413205186086 -0.069834655779 -692.462357408683 -0.049152222597 -692.467100317966 -0.004742909283 -692.467499905798 -0.000399587833 -692.467576770402 -0.000076864604 -692.467589432447 -0.000012662045 -692.467579165244 0.000010267203 -692.467578929566 0.000000235678 -692.467579409569 -0.000000480003 -692.467579428234 -0.000000018665 -692.467579469521 -0.000000041287 -692.467579470647 -0.000000001127 -692.467579470677 -0.000000000030 -692.467579470697 -0.000000000020 -692.467579471 17 6.891772738807e+02 -3.288151291212e+03 1.072687704758e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790986. 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= 13530 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= 7.19D-15 1.23D-09 XBig12= 4.22D+02 1.64D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 1.35D+02 2.61D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 5.09D-01 9.61D-02. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 3.80D-04 3.10D-03. 55 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 8.29D-08 3.39D-05. 11 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 5.83D-12 2.86D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 1.28D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 380 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.399 9.614 119.474 0.098 0.034 63.594 337.349 22.478 266.662 0.322 0.114 96.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT973.600S 2017-05-13T22:40:32.000+02:00 -24.27338 -18.79083 -18.74979 -14.05168 -10.01739 -9.99385 -9.96541 -9.95941 -9.95562 -9.91823 -9.91400 -9.90620 -9.90580 -9.89599 -1.09007 -0.96690 -0.96151 -0.87362 -0.77817 -0.71355 -0.69117 -0.68432 -0.65635 -0.59426 -0.56633 -0.56016 -0.51847 -0.50253 -0.48163 -0.45895 -0.45563 -0.43230 -0.43168 -0.41987 -0.40175 -0.38339 -0.37820 -0.37361 -0.36072 -0.35323 -0.35089 -0.34119 -0.32974 -0.32646 -0.31925 -0.31100 -0.28986 -0.28193 -0.24752 -0.23259 -0.21775 -0.18364 -0.05395 -0.04359 -0.00055 0.00236 0.05167 0.07018 0.08088 0.08683 0.09583 0.10527 0.11157 0.14235 0.14387 0.15585 0.15940 0.16070 0.16673 0.17879 0.18012 0.18095 0.18290 0.18733 0.19919 0.22241 0.24866 0.25425 0.25901 0.26671 0.26757 0.28009 0.28306 0.28987 0.29146 0.30074 0.31083 0.31544 0.33141 0.33584 0.34031 0.35165 0.36807 0.37900 0.39010 0.39371 0.40031 0.41112 0.41408 0.43316 0.44579 0.45478 0.46901 0.49224 0.49280 0.50703 0.54497 0.57081 0.58107 0.61164 0.63154 0.63678 0.65264 0.69102 0.72035 0.75337 0.75802 0.79971 0.81335 0.82123 0.83714 0.86136 0.88762 0.90564 0.92339 0.94004 0.94587 0.95086 0.96655 0.97426 1.02205 1.03505 1.04943 1.05997 1.06288 1.06704 1.07535 1.08564 1.15224 1.17715 1.19792 1.22316 1.27462 1.31271 1.34674 1.39773 1.46905 1.67947 1.80116 1.85024 22.27499 22.38677 22.49633 22.52780 22.54251 22.57160 22.62142 22.62435 22.70647 22.77107 31.48836 41.53801 41.56517 52.92443 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 N C C C C C C C C C C H H H H H H H H H H H H -0.250522 -0.263380 -0.255020 -0.439860 0.493736 0.344622 -0.453335 -0.323191 -0.328751 -0.370963 -0.244856 0.146853 -0.684241 -0.314576 0.223264 0.305503 0.246683 0.251683 0.339348 0.207280 0.207006 0.206990 0.232978 0.233076 0.244805 0.244868 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 O O N C C C C C C C C C C -0.250522 -0.263380 -0.255020 -0.100512 0.493736 0.344622 -0.230071 -0.017688 -0.082069 -0.119280 0.169431 0.146853 -0.011197 0.175097 0.00000 -6.52417658e-01 -1.27489047e+00 4.36460775e-03 2.12399242e+02 9.61360507e+00 1.19473778e+02 9.76876615e-02 3.39409003e-02 6.35937129e+01 -11.8691 -6.6026 -4.6822 0.0007 0.0007 0.0010 37.5041 47.3404 86.9986 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 37.5035 47.3156 86.9941 89.0728 108.1539 117.1062 155.1455 190.8918 197.7735 248.5967 290.7339 354.9743 373.8044 406.1692 414.9027 477.9291 494.7681 519.4265 570.6510 622.6740 642.4233 723.4150 750.3417 757.3140 804.6385 831.2981 838.9824 852.1728 902.3491 914.1318 925.2041 955.6412 983.8550 997.3227 1000.4357 1037.3651 1116.0407 1125.2729 1135.9821 1165.3414 1181.1352 1211.8661 1220.9631 1261.5828 1270.4305 1308.0012 1331.4394 1361.2076 1380.9513 1400.3387 1427.4871 1438.4525 1461.4581 1477.0236 1487.5193 1503.7848 1530.8789 1594.0329 1619.8670 1631.4220 2951.1935 2997.1337 3009.0959 3036.7371 3094.6257 3106.3579 3113.4148 3118.3186 3161.5247 3168.7339 3193.0966 3486.5887 4.2643 4.9637 4.6840 5.3447 2.6995 1.8767 5.0267 5.2355 8.0890 1.1803 4.3689 6.0160 5.6955 4.3038 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