Gaussian 09 GINC-KIMIK2026 CBGUSER 000221607 EM64L-G09RevD.01 4-Dec-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 214.1106999999999 0 1 AuxInfo=1/0/N:16,13,15,10,9,11,7,8,14,12,6,3,4,5,1,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23OOO1O1O1NC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;;s2;s7s8;s7;s1s10;s1s3s7;s8;s2s6;s13s14;s11;s9;s10;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27722.inp" -scrdir="/scratch/" chk=000221607.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 000221607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 11 13 13 14 15 16 16 16 11 12 8 14 12 6 6 14 9 10 12 9 13 17 11 18 16 15 19 15 20 21 22 23 1.4158 1.4362 1.4004 1.4046 1.1909 1.2197 1.2169 1.4531 1.3428 1.4551 1.5134 1.4427 1.3879 1.1018 1.357 1.0813 1.4647 1.4269 1.0758 1.381 1.0795 1.1055 1.1055 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 4 4 5 9 9 10 2 2 9 7 7 8 7 7 11 1 1 10 1 1 3 8 8 15 2 2 6 13 13 14 11 11 11 21 21 22 1 2 6 6 6 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 12 14 5 14 14 10 12 12 9 13 13 8 17 17 11 18 18 10 16 16 3 7 7 15 19 19 6 15 15 14 20 20 21 22 23 22 23 23 107.6228 104.8001 126.0037 116.3908 117.6055 131.828 123.0034 105.1687 116.8558 110.4348 132.7095 125.2446 120.3446 114.4108 109.0879 123.2453 127.6668 111.8437 113.4492 134.7072 118.763 106.2769 134.9602 107.2651 127.0753 125.6597 114.4754 111.3765 134.1481 106.1235 126.8431 127.0334 111.5376 111.5377 112.2426 105.9726 107.6168 107.6169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 14 14 8 8 4 4 5 5 10 10 12 12 9 9 12 12 9 9 10 10 2 2 13 13 2 2 9 9 7 7 18 18 1 1 1 10 10 10 8 8 19 19 2 2 6 6 1 1 1 1 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 11 11 12 12 8 8 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 16 16 16 16 16 16 15 15 15 15 15 15 15 15 10 16 3 7 9 13 6 15 2 15 2 15 8 17 8 17 11 18 11 18 1 3 1 3 7 17 7 17 15 19 15 19 1 16 1 16 21 22 23 21 22 23 14 20 14 20 13 20 13 20 0.0001 179.9998 -179.9996 -0.0003 179.9999 0.0006 -179.9957 0.0002 -179.9627 0.0427 0.0386 -179.956 0.0027 -179.9987 -179.9967 0.002 -179.9998 0.0016 -0.0003 -179.9989 179.9999 -0.0009 0.0004 179.9995 -0.0378 179.9635 179.9613 -0.0374 -0.0012 179.9987 179.9997 -0.0004 0.0002 -179.9994 179.9987 -0.0009 59.1533 -59.1283 -179.9876 -120.8471 120.8713 0.012 0.0012 -179.9985 -179.9987 0.0016 -0.0009 179.9989 179.9939 -0.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 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 23 23 23 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= 6105 NPrTT= 32235 LenC2= 5407 LenP2D= 18322. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.33D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00758 0.00989 0.01045 0.01233 0.01524 0.01620 0.01643 0.01761 0.01790 0.01853 0.01882 0.01958 0.02081 0.02132 0.02193 0.02207 0.02845 0.07517 0.07622 0.09827 0.12645 0.14770 0.16000 0.16000 0.16001 0.16009 0.16108 0.20166 0.22037 0.22727 0.23372 0.24048 0.24984 0.25000 0.25000 0.25005 0.25145 0.25963 0.28541 0.29893 0.31762 0.33075 0.33085 0.33430 0.33512 0.35075 0.35940 0.36118 0.36673 0.36805 0.38434 0.39371 0.40158 0.41687 0.41919 0.45036 0.46605 0.48185 0.51443 0.57006 0.67286 0.96158 1.00752 RFO step: Lambda=-2.27716143D-07. 1 2 0.00074503 0.00000095 0.00000146 0.00000114 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.69776 2.74982 2.68216 2.63863 2.34063 2.45718 2.44735 2.70637 2.61826 2.73621 2.83483 2.69582 2.66687 2.07313 2.60904 2.05387 2.81048 2.69577 2.05643 2.63589 2.05346 2.08992 2.08991 2.08080 1.86245 1.84931 2.18696 2.02594 2.07028 2.32174 2.09616 1.86528 2.07589 1.89706 2.31024 2.20989 2.04983 2.02347 1.88479 2.20407 2.19432 1.95643 2.01006 2.31670 2.12578 1.85583 2.30158 1.88311 2.18631 2.21377 2.05236 1.94269 2.28814 1.85262 2.23999 2.19057 1.93134 1.93133 1.93159 1.86629 1.90086 1.90088 0.00032 -3.14133 -3.14087 -0.00053 -3.14158 -0.00001 3.14159 0.00001 3.14158 -0.00003 0.00011 -3.14151 -0.00005 3.14153 -3.14154 0.00004 3.14131 -0.00012 -0.00038 3.14138 -3.14111 -0.00095 0.00056 3.14072 -0.00004 3.14157 3.14158 0.00001 0.00000 3.14159 3.14157 -0.00003 0.00005 -3.14148 3.14148 -0.00005 1.03292 -1.03255 -3.14141 -2.10874 2.10897 0.00011 0.00000 3.14159 -3.14158 0.00001 -0.00001 3.14159 -3.14158 0.00002 -0.00008 0.00010 -0.00003 0.00002 -0.00017 0.00003 0.00013 -0.00008 -0.00001 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00003 -0.00001 0.00001 -0.00006 0.00001 0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00004 -0.00002 -0.00002 0.00003 -0.00004 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00004 0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00004 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00007 0.00010 -0.00021 0.00013 0.00020 0.00014 -0.00055 0.00013 0.00006 -0.00019 -0.00011 0.00002 -0.00002 -0.00001 -0.00005 0.00006 -0.00016 -0.00003 0.00007 -0.00005 -0.00004 -0.00004 0.00001 0.00007 -0.00015 -0.00009 0.00004 0.00003 0.00000 0.00004 -0.00003 -0.00009 0.00011 -0.00003 -0.00012 -0.00008 0.00019 0.00008 0.00017 -0.00024 -0.00015 0.00011 0.00003 -0.00011 0.00003 0.00007 -0.00009 -0.00001 0.00011 0.00003 0.00012 -0.00014 0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00003 0.00004 0.00003 0.00003 -0.00010 -0.00008 -0.00023 0.00016 0.00000 0.00001 0.00000 -0.00001 0.00013 0.00014 -0.00013 -0.00013 0.00001 0.00001 -0.00003 -0.00002 0.00009 0.00003 0.00012 0.00007 -0.00015 0.00030 -0.00018 0.00027 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00022 -0.00016 0.00024 -0.00036 -0.00017 -0.00002 0.00017 -0.00019 -0.00006 0.00028 0.00010 0.00004 0.00003 0.00004 0.00002 -0.00012 -0.00004 0.00003 0.00005 0.00006 0.00006 0.00006 -0.00001 0.00003 0.00010 0.00010 -0.00003 -0.00007 0.00010 -0.00011 0.00002 -0.00010 -0.00006 0.00016 0.00010 0.00016 -0.00026 -0.00003 -0.00026 0.00030 0.00013 0.00003 -0.00015 0.00015 -0.00014 -0.00001 0.00008 -0.00007 -0.00001 0.00002 -0.00014 0.00012 0.00001 0.00018 -0.00019 0.00011 0.00010 0.00009 -0.00013 -0.00009 -0.00009 -0.00113 -0.00092 -0.00266 0.00189 -0.00001 0.00001 -0.00001 -0.00002 -0.00011 -0.00010 0.00010 0.00011 0.00010 0.00017 -0.00029 -0.00022 0.00100 0.00040 0.00134 0.00075 -0.00171 0.00349 -0.00200 0.00320 0.00007 0.00000 0.00005 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00016 -0.00042 0.00044 0.00017 -0.00016 -0.00012 -0.00014 0.00011 0.00014 0.00013 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00023 0.00015 -0.00005 0.00003 -0.00023 0.00003 0.00012 -0.00039 -0.00006 0.00000 0.00009 0.00000 0.00005 0.00001 0.00003 -0.00003 -0.00006 -0.00020 0.00000 0.00012 0.00001 0.00002 0.00002 0.00000 0.00010 -0.00005 0.00002 0.00002 -0.00003 0.00010 -0.00008 -0.00002 -0.00019 0.00005 0.00014 -0.00002 0.00008 -0.00006 0.00004 -0.00010 0.00005 -0.00002 0.00014 -0.00012 0.00004 -0.00011 0.00006 -0.00001 -0.00008 0.00009 0.00005 -0.00002 -0.00002 0.00003 0.00018 -0.00021 0.00008 0.00007 0.00006 -0.00010 -0.00006 -0.00006 -0.00123 -0.00100 -0.00289 0.00205 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00004 -0.00003 -0.00002 0.00011 0.00018 -0.00032 -0.00024 0.00108 0.00043 0.00147 0.00081 -0.00185 0.00379 -0.00218 0.00347 0.00008 0.00001 0.00005 -0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00018 -0.00046 0.00047 0.00019 -0.00016 -0.00013 -0.00014 0.00013 0.00015 0.00014 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 2.69753 2.74997 2.68210 2.63866 2.34040 2.45720 2.44747 2.70599 2.61820 2.73620 2.83492 2.69582 2.66692 2.07314 2.60907 2.05384 2.81042 2.69558 2.05643 2.63601 2.05347 2.08993 2.08993 2.08081 1.86255 1.84926 2.18698 2.02596 2.07025 2.32183 2.09608 1.86527 2.07570 1.89711 2.31037 2.20988 2.04990 2.02341 1.88483 2.20397 2.19438 1.95641 2.01020 2.31657 2.12582 1.85572 2.30164 1.88310 2.18623 2.21386 2.05240 1.94266 2.28812 1.85265 2.24018 2.19036 1.93141 1.93140 1.93165 1.86619 1.90081 1.90082 -0.00091 3.14086 3.13943 0.00152 -3.14159 0.00001 3.14157 -0.00001 -3.14158 0.00000 0.00007 -3.14153 0.00005 -3.14148 3.14134 -0.00019 -3.14079 0.00031 0.00109 -3.14100 3.14022 0.00284 -0.00161 -3.13899 0.00005 3.14158 -3.14155 -0.00002 0.00000 3.14158 -3.14159 -0.00001 -0.00013 3.14125 -3.14123 0.00014 1.03276 -1.03268 -3.14156 -2.10861 2.10913 0.00025 -0.00001 3.14159 -3.14158 0.00001 0.00001 -3.14158 -3.14157 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000031 0.003225 0.000745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.177030e-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 1 1 2 2 3 4 5 6 7 7 7 8 8 9 10 10 11 13 13 14 15 16 16 16 11 12 8 14 12 6 6 14 9 10 12 9 13 17 11 18 16 15 19 15 20 21 22 23 1.4276 1.4551 1.4193 1.3963 1.2386 1.3003 1.2951 1.4322 1.3855 1.4479 1.5001 1.4266 1.4112 1.0971 1.3806 1.0869 1.4872 1.4265 1.0882 1.3949 1.0866 1.1059 1.1059 1.1011 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 8 4 4 5 9 9 10 2 2 9 7 7 8 7 7 11 1 1 10 1 1 3 8 8 15 2 2 6 13 13 14 11 11 11 21 21 22 1 2 6 6 6 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 12 14 5 14 14 10 12 12 9 13 13 8 17 17 11 18 18 10 16 16 3 7 7 15 19 19 6 15 15 14 20 20 21 22 23 22 23 23 106.7103 105.9575 125.3037 116.0779 118.6184 133.0257 120.1014 106.8729 118.9398 108.6934 132.3667 126.6176 117.4464 115.936 107.9907 126.2838 125.7255 112.095 115.1682 132.7369 121.7983 106.331 131.8706 107.894 125.2665 126.8395 117.5914 111.3077 131.101 106.1474 128.3422 125.5104 110.6574 110.6571 110.6719 106.9306 108.9115 108.9124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 14 14 8 8 4 4 5 5 10 10 12 12 9 9 12 12 9 9 10 10 2 2 13 13 2 2 9 9 7 7 18 18 1 1 1 10 10 10 8 8 19 19 2 2 6 1 1 1 1 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 11 11 12 12 8 8 14 14 14 14 14 14 9 9 9 9 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 16 16 16 16 16 16 15 15 15 15 15 15 15 10 16 3 7 9 13 6 15 2 15 2 15 8 17 8 17 11 18 11 18 1 3 1 3 7 17 7 17 15 19 15 19 1 16 1 16 21 22 23 21 22 23 14 20 14 20 13 20 13 0.0181 180.015 180.0415 -0.0304 -179.9993 -0.0005 179.9996 0.0006 -180.0006 -0.0019 0.0062 -179.995 -0.003 -180.0038 180.0033 0.0024 -180.0161 -0.0068 -0.0217 -180.0125 180.0274 -0.0547 0.0322 -180.0499 -0.002 179.9988 -180.0005 0.0004 0.0002 179.9996 -180.0013 -0.0018 0.0026 180.0065 -180.0066 -0.0027 59.1821 -59.1607 -179.9898 -120.8218 120.8354 0.0063 0.0002 179.9999 -179.9993 0.0004 -0.0005 -180.0002 -179.9994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1106999999999 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0.00553 -0.01446 0.00341 -0.00080 -0.12189 -0.06005 -0.06351 -0.03757 -0.00561 0.00636 0.00961 0.00878 -0.01066 -0.00303 1 O 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 O 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 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 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 1 O 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 O 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 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 1.13244 0.85919 0.95939 0.89840 1.17162 1.00064 1.24387 0.35313 0.16116 0.46947 1.13241 0.85919 0.96102 0.89911 1.04516 1.14619 1.22891 0.23706 0.29842 0.44612 1.13247 0.85916 0.98043 0.82840 1.23415 1.17097 0.99995 0.32667 0.26558 0.33555 1.13261 0.85892 0.98306 0.91122 0.91799 1.36975 1.05903 0.16308 0.43193 0.35602 1.13261 0.85890 0.98383 0.90755 1.24353 1.05082 1.05246 0.35086 0.24071 0.35457 1.15945 0.83060 0.89899 0.53777 0.98886 1.00407 1.00834 0.06134 0.15265 0.29127 1.17433 0.81395 0.75598 0.41403 0.89211 0.93691 0.79327 -0.06053 -0.21593 0.23111 1.17444 0.81387 0.77982 0.31537 0.95469 0.74602 0.84093 -0.12884 -0.11718 0.20047 1.17428 0.81393 0.74536 0.59933 0.90294 0.97130 0.77517 0.07568 0.18149 0.22018 1.17423 0.81405 0.74199 0.57941 0.96004 0.88545 0.82790 0.12948 0.10526 0.25018 1.17453 0.81386 0.78432 0.32041 0.85589 0.87166 0.77531 -0.03635 -0.14046 0.19929 1.17456 0.81380 0.80450 0.23938 0.91422 0.81590 0.74707 0.16314 0.09557 0.15243 1.17430 0.81416 0.75185 0.53373 0.88541 0.96451 0.80071 0.01666 0.17784 0.25089 1.17436 0.81402 0.77868 0.26840 0.71906 0.88955 0.92709 -0.01418 -0.00918 0.20772 1.17435 0.81417 0.75819 0.50727 0.97023 0.88961 0.77354 0.15508 0.04693 0.22021 1.17412 0.81434 0.72413 0.71813 0.94448 0.88134 0.94035 0.22358 0.15364 0.21816 0.50526 0.22410 0.50675 0.16838 0.51301 0.20505 0.50774 0.19650 0.50230 0.24044 0.50230 0.24044 0.50583 0.24394 -0.6540 -1.7222 -0.0007 1.8422 -114.2515 -82.5539 -90.3002 26.2483 -0.0462 0.0178 -18.5496 13.1480 5.4016 26.2483 -0.0462 0.0178 -24.1753 -20.4522 1.3720 8.8947 -1.8959 0.5217 -1.0671 2.4181 0.4453 -0.1546 -4881.6486 -1247.7680 -93.5372 305.8368 -2.1735 87.8830 0.8889 -1.1908 0.7665 -916.3163 -685.1523 -247.2320 0.6170 -0.7287 -39.8085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1106999999999 AuxInfo=1/0/N:16,13,15,10,9,11,7,8,14,12,6,3,4,5,1,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23OOO1O1O1NC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;;s2;s7s8;s7;s1s10;s1s3s7;s8;s2s6;s13s14;s11;s9;s10;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.102486 0.000000 2.356057 5.311139 0.000000 8.566718 3.579241 8.874044 0.000000 6.892250 2.701052 7.717821 2.305283 0.000000 7.292222 2.419320 7.725609 1.300281 1.295080 0.000000 2.365464 2.942670 2.502970 6.516550 5.219476 5.309470 0.000000 4.875829 1.419336 4.460649 4.562646 4.093561 3.597111 2.512502 0.000000 3.676450 2.451357 3.034328 5.911335 5.096960 4.844954 1.385522 1.426567 0.000000 2.329583 2.975723 3.587916 6.287627 4.564078 4.998751 1.447939 3.225557 2.598827 0.000000 1.427593 4.355423 3.492589 7.595416 5.726744 6.297425 2.288580 4.525315 3.655320 1.380645 0.000000 1.455142 4.440395 1.238606 8.016302 6.666157 6.807670 1.500127 3.860089 2.500975 2.368081 2.313022 0.000000 6.222579 2.300019 5.498145 4.274919 4.548319 3.670088 3.861162 1.411246 2.596160 4.634150 5.935299 5.096664 0.000000 6.498542 1.396302 6.583438 2.319269 2.346283 1.432152 4.304326 2.248082 3.595903 4.348343 5.721945 5.790858 2.255530 0.000000 7.105103 2.304501 6.720449 2.923042 3.688443 2.573544 4.766218 2.294292 3.703600 5.188853 6.561791 6.152703 1.426542 1.394854 0.000000 2.460848 5.447782 4.783085 8.350519 6.256203 7.059042 3.761355 5.853043 5.107494 2.627737 1.487240 3.694461 7.260480 6.734894 7.733110 0.000000 4.056913 3.419292 2.713794 6.702181 6.110292 5.734374 2.127060 2.146533 1.097055 3.524036 4.376499 2.663346 2.857936 4.393140 4.190037 5.862308 0.000000 3.372889 2.455217 4.621007 5.416549 3.540632 4.116305 2.267243 3.178135 3.039585 1.086860 2.199958 3.424497 4.505942 3.703979 4.759460 3.031835 4.096298 0.000000 6.672550 3.347904 5.564432 5.177099 5.628409 4.701287 4.379520 2.224688 3.005446 5.375534 6.593639 5.402866 1.088215 3.312573 2.254058 7.990818 2.852971 5.402815 0.000000 8.188778 3.345765 7.726371 2.829875 4.232837 2.973890 5.844177 3.352856 4.738395 6.266800 7.642356 7.211493 2.266959 2.210706 1.086645 8.791722 5.122517 5.795103 2.753180 0.000000 2.746473 6.146472 5.033698 9.052557 6.964285 7.768503 4.326828 6.490886 5.676034 3.330920 2.143705 4.060267 7.890708 7.434792 8.405042 1.105936 6.355884 3.787051 8.581411 9.463793 0.000000 2.746311 6.146303 5.033448 9.052342 6.964150 7.768304 4.326778 6.490714 5.675904 3.330980 2.143700 4.060333 7.890501 7.434590 8.404818 1.105934 6.355751 3.787143 8.581202 9.463552 1.777230 0.000000 3.399800 5.243409 5.623934 7.783155 5.580478 6.521806 4.174517 5.906142 5.411324 2.812947 2.140220 4.453075 7.276247 6.412331 7.546000 1.101114 6.298856 2.799381 8.114630 8.562776 1.795805 1.795814 0.000000 1.0064250 0.2736453 0.2154391 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6105 NPrTT= 32235 LenC2= 5373 LenP2D= 18120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.45D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -814.585567952905 -814.584970308623 0.000597644282 -812.459053999614 2.125916309009 -814.718254987129 -2.259200987515 -814.937792107526 -0.219537120397 -814.974117251838 -0.036325144312 -814.995267558446 -0.021150306608 -815.004441300036 -0.009173741590 -815.007009010893 -0.002567710857 -815.007123649102 -0.000114638209 -815.007169217854 -0.000045568752 -815.007171085771 -0.000001867917 -815.007196678762 -0.000025592991 -815.007186710482 0.000009968280 -815.007197612977 -0.000010902495 -815.007198086023 -0.000000473046 -815.007198099013 -0.000000012991 -815.007198131322 -0.000000032308 -815.007198137827 -0.000000006505 -815.007198138112 -0.000000000285 -815.007198138208 -0.000000000096 -815.007198138212 -0.000000000004 -815.007198138 22 8.125302562849e+02 -3.953600512690e+03 1.302768863207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.57293960e-01 -6.77549635e-01 -2.58747401e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.007025003 0.008219262 -0.000008120 -0.013741697 -0.001288005 -0.000019595 0.036232236 -0.070684334 0.000140616 -0.101269295 -0.009839875 -0.000027064 0.056370052 0.085332446 -0.000094484 0.037643917 -0.069765348 0.000108866 0.032240969 0.029984876 -0.000017314 0.028788449 -0.000373163 0.000030386 -0.029805669 -0.034496295 0.000027117 -0.020068745 -0.008382258 -0.000003080 0.011220686 0.000132474 0.000009054 -0.038053334 0.051440766 -0.000109254 -0.009327520 -0.001118827 0.000000027 0.007373635 0.007538779 -0.000000076 -0.003357849 -0.002012397 0.000001510 0.001087371 0.019673409 -0.000028541 0.001739130 0.003887377 -0.000011842 -0.000608319 0.005246344 -0.000007403 0.002573508 -0.008298644 0.000010082 -0.005654155 0.000021691 -0.000006065 0.000389866 -0.001752053 -0.000992321 0.000387306 -0.001750727 0.000996709 -0.001185542 -0.001715497 0.000000791 0.101269295 0.025258245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -815.030326958508 -815.030643287597 -0.000316329090 -815.030629621220 0.000013666378 -815.030646270475 -0.000016649255 -815.030645951272 0.000000319202 -815.030646598941 -0.000000647669 -815.030648880253 -0.000002281311 -815.030727035723 -0.000078155471 -815.030727233525 -0.000000197801 -815.030727029391 0.000000204134 -815.030727234835 -0.000000205444 -815.030727251360 -0.000000016525 -815.030727252690 -0.000000001330 -815.030727252899 -0.000000000210 -815.030727252948 -0.000000000048 -815.030727252952 -0.000000000004 -815.030727253 16 8.115509760554e+02 -3.918524369689e+03 1.285897884411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699037. IVT= 111512 IEndB= 111512 NGot= 939524096 MDV= 823504660 LenX= 823504660 LenY= 823473943 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.880526 -18.835356 -18.807542 -18.805798 -18.794793 -14.224601 -10.053223 -10.040482 -10.019829 -10.004365 -9.968326 -9.966792 -9.963583 -9.961929 -9.932065 -9.927377 -1.119441 -1.071956 -1.037981 -0.978467 -0.960044 -0.801872 -0.792042 -0.771047 -0.737619 -0.707396 -0.651903 -0.613417 -0.592855 -0.559988 -0.547706 -0.520313 -0.504545 -0.489727 -0.478826 -0.451883 -0.441773 -0.437147 -0.434824 -0.432133 -0.418807 -0.413153 -0.396203 -0.393084 -0.389463 -0.370924 -0.369419 -0.342527 -0.326925 -0.324378 -0.304169 -0.272475 -0.268701 -0.265140 -0.259201 -0.246564 -0.217042 -0.162244 -0.124824 -0.046497 -0.039625 -0.012156 0.023576 0.044899 0.054123 0.059038 0.072851 0.082222 0.090864 0.095782 0.100206 0.111773 0.129255 0.132776 0.145367 0.150625 0.150847 0.165060 0.190110 0.200837 0.208573 0.216000 0.223358 0.232003 0.235217 0.253025 0.256009 0.262066 0.266467 0.288195 0.288611 0.293041 0.303077 0.313583 0.327524 0.338438 0.340459 0.350539 0.355882 0.368182 0.371193 0.382253 0.387297 0.401052 0.416843 0.418603 0.440700 0.449825 0.461625 0.465740 0.493440 0.507719 0.522148 0.537484 0.549670 0.553892 0.578985 0.596280 0.620225 0.636848 0.644951 0.659529 0.704356 0.711150 0.713116 0.736100 0.747466 0.749172 0.762828 0.784333 0.789877 0.823536 0.840019 0.847869 0.871950 0.889825 0.902915 0.935927 0.951166 0.978512 0.994040 1.033233 1.037180 1.041925 1.080848 1.116877 1.136783 1.175776 1.255038 1.292973 1.312698 1.334106 1.371957 1.558216 1.634626 1.688702 1.711136 1.729026 22.250453 22.369823 22.413628 22.437325 22.497917 22.560700 22.603260 22.664305 22.690380 22.719618 31.325535 41.442429 41.471820 41.485352 41.513777 41.539546 29.115115 29.115392 29.117092 29.117238 29.116651 22.046869 15.955631 15.954693 15.955247 15.956599 15.954803 15.953792 15.953350 15.954436 15.953021 15.955159 2.448204 2.516902 2.452104 2.738837 2.803792 1.776320 1.888602 1.918024 1.729230 1.748915 1.811443 1.814682 1.859318 1.897391 1.518343 1.604745 2.335930 1.603313 1.711194 2.347941 1.353652 1.573493 1.585774 1.659060 1.728024 1.624440 1.171585 2.026856 1.350239 1.777982 2.028139 2.214510 1.481236 1.848885 1.585486 2.323573 1.672869 2.418999 2.424846 2.567593 1.657930 2.153973 2.079881 2.271338 1.919797 1.786728 2.714285 1.802793 2.259526 2.658972 1.684097 1.505933 2.628883 1.452782 1.618410 1.668739 1.740250 1.665698 2.151910 0.948122 1.406952 1.286789 1.564891 1.926153 2.361483 1.326448 1.597596 1.271039 1.552573 1.291644 2.180421 2.069907 1.951446 1.396398 1.565566 1.321169 1.664292 1.870697 2.002373 1.371128 2.224682 2.014513 1.441743 2.305522 2.162985 2.006750 2.120918 1.526050 1.509498 2.267374 2.213995 2.404950 1.517164 2.824816 2.523758 2.581414 2.396522 2.045115 2.416843 2.451062 2.473533 2.913381 2.520561 2.628534 2.479530 2.394528 2.698250 2.502780 2.173520 2.377357 2.548995 2.596560 2.470530 2.630677 2.652457 2.643125 2.651983 2.821103 2.634927 2.751001 2.681549 2.770326 2.961846 2.623487 2.939059 2.911777 2.520952 2.934001 2.800224 3.115407 2.686473 3.209612 2.630369 2.729268 3.627485 2.950864 3.034923 4.912618 5.157852 5.371755 5.420386 5.370218 57.407758 57.403908 57.404399 57.411233 57.399875 57.398752 57.389303 57.396348 57.389519 57.389148 80.066957 105.851847 105.843649 105.847512 105.841458 105.839199 8.115509760554D+02 PT1140.100S Mon Dec 4 19:19:14 2017 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 O O O O O N C C C C C C C C C C H H H H H H H -0.249311 -0.253589 -0.133330 -0.183605 -0.175834 0.066670 0.264774 0.420396 -0.459650 -0.467995 0.381525 0.079440 -0.370059 0.244478 -0.309581 -0.792270 0.270643 0.324867 0.281940 0.295752 0.257254 0.257255 0.250229 0.00000 -14.22460 -10.05322 -10.04048 -10.01983 -10.00436 -9.96833 -9.96679 -9.96358 -9.96193 -9.93206 -9.92738 -1.11944 -1.07196 -1.03798 -0.97847 -0.96004 -0.80187 -0.79204 -0.77105 -0.73762 -0.70740 -0.65190 -0.61342 -0.59286 -0.55999 -0.54771 -0.52031 -0.50454 -0.48973 -0.47883 -0.45188 -0.44177 -0.43715 -0.43482 -0.43213 -0.41881 -0.41315 -0.39620 -0.39308 -0.38946 -0.37092 -0.36942 -0.34253 -0.32693 -0.32438 -0.30417 -0.27248 -0.26870 -0.26514 -0.25920 -0.24656 -0.21704 -0.16224 -0.12482 -0.04650 -0.03962 -0.01216 0.02358 0.04490 0.05412 0.05904 0.07285 0.08222 0.09086 0.09578 0.10021 0.11177 0.12926 0.13278 0.14537 0.15062 0.15085 0.16506 0.19011 0.20084 0.20857 0.21600 0.22336 0.23200 0.23522 0.25303 0.25601 0.26207 0.26647 0.28820 0.28861 0.29304 0.30308 0.31358 0.32752 0.33844 0.34046 0.35054 0.35588 0.36818 0.37119 0.38225 0.38730 0.40105 0.41684 0.41860 0.44070 0.44983 0.46163 0.46574 0.49344 0.50772 0.52215 0.53748 0.54967 0.55389 0.57899 0.59628 0.62023 0.63685 0.64495 0.65953 0.70436 0.71115 0.71312 0.73610 0.74747 0.74917 0.76283 0.78433 0.78988 0.82354 0.84002 0.84787 0.87195 0.88982 0.90292 0.93593 0.95117 0.97851 0.99404 1.03323 1.03718 1.04193 1.08085 1.11688 1.13678 1.17578 1.25504 1.29297 1.31270 1.33411 1.37196 1.55822 1.63463 1.68870 1.71114 1.72903 22.25045 22.36982 22.41363 22.43733 22.49792 22.56070 22.60326 22.66431 22.69038 22.71962 31.32553 41.44243 41.47182 41.48535 41.51378 41.53955 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 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 -18.88053 -18.83536 -18.80754 -18.80580 -18.79479 -14.22460 -10.05322 -10.04048 -10.01983 -10.00436 -9.96833 -9.96679 -9.96358 -9.96193 -9.93206 -9.92738 -1.11944 -1.07196 -1.03798 -0.97847 -0.96004 -0.80187 -0.79204 -0.77105 -0.73762 -0.70740 -0.65190 -0.61342 -0.59286 -0.55999 -0.54771 -0.52031 -0.50454 -0.48973 -0.47883 -0.45188 -0.44177 -0.43715 -0.43482 -0.43213 -0.41881 -0.41315 -0.39620 -0.39308 -0.38946 -0.37092 -0.36942 -0.34253 -0.32693 -0.32438 -0.30417 -0.27248 -0.26870 -0.26514 -0.25920 -0.24656 -0.21704 -0.16224 -0.12482 -0.04650 -0.03962 -0.01216 0.02358 0.04490 0.05412 0.05904 0.07285 0.08222 0.09086 0.09578 0.10021 0.11177 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0.00237 0.01155 0.00891 -0.00745 -0.00087 1 O 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 O 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 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13248 0.85916 0.96179 0.90555 1.16979 0.98642 1.24047 0.35604 0.16942 0.46781 1.13240 0.85921 0.96032 0.89810 1.03486 1.15203 1.22999 0.21978 0.30950 0.44411 1.13256 0.85909 0.98338 0.85415 1.25490 1.11061 0.99953 0.37177 0.25681 0.35020 1.13279 0.85881 0.99242 0.93620 0.86682 1.35093 1.05951 0.18698 0.44943 0.37905 1.13279 0.85879 0.99358 0.93393 1.26190 0.96685 1.04777 0.39543 0.24007 0.37466 1.15960 0.83056 0.88970 0.62925 0.96573 0.97451 0.99117 0.06967 0.12777 0.31283 1.17435 0.81398 0.75708 0.42449 0.88926 0.92839 0.78886 -0.06411 -0.21253 0.23619 1.17448 0.81388 0.77976 0.33193 0.94922 0.73874 0.83869 -0.13638 -0.10707 0.20421 1.17430 0.81395 0.74724 0.60155 0.90171 0.96605 0.76592 0.06212 0.18033 0.22235 1.17426 0.81408 0.74262 0.58081 0.94343 0.89135 0.82246 0.11922 0.11161 0.24948 1.17459 0.81390 0.78458 0.34748 0.85477 0.85367 0.76510 -0.02899 -0.13148 0.20432 1.17463 0.81384 0.80297 0.26903 0.89306 0.81065 0.73853 0.16124 0.07886 0.16399 1.17434 0.81416 0.75300 0.54345 0.88294 0.95781 0.78828 0.01222 0.17094 0.25004 1.17434 0.81408 0.77918 0.25041 0.72735 0.89244 0.91692 -0.02185 -0.01490 0.19988 1.17437 0.81417 0.75926 0.51436 0.96816 0.88460 0.76833 0.14506 0.05586 0.21942 1.17414 0.81434 0.72483 0.72312 0.94385 0.86971 0.94096 0.21470 0.15050 0.21642 0.50539 0.21815 0.50471 0.18265 0.50776 0.21594 0.50369 0.19881 0.50194 0.24122 0.50194 0.24122 0.50605 0.24462 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 O O O O O N C C C C C C C C C C H H H H H H H -0.248923 -0.240296 -0.173014 -0.212936 -0.205778 0.049228 0.264030 0.412544 -0.435511 -0.449329 0.362062 0.093208 -0.347175 0.282146 -0.303597 -0.772569 0.276459 0.312641 0.276305 0.297502 0.256833 0.256837 0.249333 0.00000 2.03334601e-01 -6.05677192e-01 5.27335197e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5168 -1.5395 0.0013 1.6239 -117.2013 -82.7256 -90.8224 29.0792 -0.0668 0.0190 -20.2849 14.1908 6.0940 29.0792 -0.0668 0.0190 16.1225 -14.6291 1.4207 13.3837 -0.0625 0.6007 2.0293 3.0348 0.4706 -0.1614 -5209.1215 -1257.4422 -94.4267 324.6996 -2.7081 84.0563 0.8570 -1.2898 0.7805 -961.3826 -728.1545 -249.5670 0.6401 -0.8188 -44.7343 0 -815.0307273 5.232E-9 6.327E-5 -15.0812996,10.5505296,4.53077,21.6196409,-0.0496681,0.0140931 C01 [X(C10H7N1O5)] 0.2033346 -0.6056772 0.0005273 @ -0.000059640 0.000148601 -0.000049204 0.000057068 0.000005626 -0.000001424 -0.000104889 0.000141440 -0.000057222 -0.000022045 -0.000026343 0.000005284 0.000079912 0.000106872 0.000005022 -0.000015049 -0.000146365 -0.000014655 -0.000063946 0.000039523 -0.000062796 -0.000008493 0.000021788 0.000007281 0.000029953 0.000011876 -0.000006936 -0.000013716 0.000012151 0.000014661 0.000130859 -0.000057590 -0.000001178 0.000100319 -0.000271049 0.000159491 -0.000081057 0.000015170 0.000000071 -0.000052619 0.000072798 0.000004415 0.000059425 -0.000084551 -0.000000445 -0.000039205 0.000002145 -0.000001549 -0.000010255 -0.000003719 -0.000000839 0.000000971 -0.000016059 -0.000000465 0.000007912 -0.000008392 0.000000136 -0.000013445 0.000019976 -0.000000169 0.000007912 0.000007107 0.000000221 0.000007249 0.000006891 -0.000000081 0.000002781 0.000002104 0.000000382 214.1106999999999 AuxInfo=1/0/N:16,13,15,10,9,11,7,8,14,12,6,3,4,5,1,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23OOO1O1O1NC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;;s2;s7s8;s7;s1s10;s1s3s7;s8;s2s6;s13s14;s11;s9;s10;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000221607 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H7NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1106999999999 0 1 AuxInfo=1/0/N:16,13,15,10,9,11,7,8,14,12,6,3,4,5,1,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23OOO1O1O1NC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;;s2;s7s8;s7;s1s10;s1s3s7;s8;s2s6;s13s14;s11;s9;s10;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14020.inp" -scrdir="/scratch/" chk=000221607-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 000221607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000271 0.000068 0.005863 0.001733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.195646e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1006.0448069531 174 412 174 57 57 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 23 23 23 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 0 214.1106999999999 AuxInfo=1/0/N:16,13,15,10,9,11,7,8,14,12,6,3,4,5,1,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23OOO1O1O1NC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;;s2;s7s8;s7;s1s10;s1s3s7;s8;s2s6;s13s14;s11;s9;s10;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.102486 0.000000 2.356057 5.311139 0.000000 8.566718 3.579240 8.874044 0.000000 6.892251 2.701052 7.717821 2.305282 0.000000 7.292222 2.419319 7.725609 1.300281 1.295080 0.000000 2.365464 2.942670 2.502971 6.516550 5.219476 5.309470 0.000000 4.875829 1.419336 4.460649 4.562646 4.093561 3.597111 2.512503 0.000000 3.676450 2.451357 3.034328 5.911335 5.096960 4.844954 1.385523 1.426568 0.000000 2.329583 2.975723 3.587916 6.287627 4.564079 4.998751 1.447939 3.225557 2.598827 0.000000 1.427593 4.355422 3.492589 7.595415 5.726744 6.297424 2.288579 4.525315 3.655319 1.380644 0.000000 1.455142 4.440396 1.238606 8.016302 6.666157 6.807670 1.500127 3.860089 2.500975 2.368081 2.313022 0.000000 6.222579 2.300020 5.498146 4.274918 4.548319 3.670087 3.861163 1.411246 2.596160 4.634150 5.935299 5.096665 0.000000 6.498542 1.396302 6.583438 2.319269 2.346282 1.432152 4.304326 2.248082 3.595903 4.348342 5.721944 5.790858 2.255530 0.000000 7.105104 2.304501 6.720449 2.923041 3.688442 2.573544 4.766218 2.294292 3.703601 5.188852 6.561790 6.152703 1.426541 1.394855 0.000000 2.460848 5.447782 4.783085 8.350518 6.256203 7.059042 3.761354 5.853043 5.107494 2.627737 1.487240 3.694461 7.260480 6.734893 7.733109 0.000000 4.056913 3.419292 2.713794 6.702180 6.110292 5.734374 2.127061 2.146533 1.097055 3.524036 4.376499 2.663346 2.857937 4.393140 4.190037 5.862308 0.000000 3.372889 2.455217 4.621007 5.416549 3.540633 4.116306 2.267243 3.178135 3.039585 1.086860 2.199957 3.424497 4.505942 3.703979 4.759460 3.031835 4.096298 0.000000 6.672550 3.347904 5.564433 5.177098 5.628408 4.701286 4.379521 2.224688 3.005447 5.375534 6.593639 5.402866 1.088215 3.312573 2.254058 7.990818 2.852972 5.402815 0.000000 8.188779 3.345764 7.726372 2.829874 4.232836 2.973889 5.844177 3.352856 4.738396 6.266800 7.642356 7.211493 2.266959 2.210706 1.086645 8.791721 5.122517 5.795103 2.753180 0.000000 2.746473 6.146473 5.033698 9.052557 6.964286 7.768503 4.326828 6.490887 5.676034 3.330921 2.143706 4.060267 7.890708 7.434792 8.405042 1.105936 6.355884 3.787051 8.581412 9.463793 0.000000 2.746311 6.146303 5.033448 9.052342 6.964151 7.768305 4.326778 6.490715 5.675905 3.330980 2.143701 4.060333 7.890501 7.434590 8.404818 1.105934 6.355751 3.787143 8.581203 9.463553 1.777229 0.000000 3.399801 5.243409 5.623934 7.783155 5.580479 6.521806 4.174517 5.906142 5.411324 2.812947 2.140221 4.453076 7.276247 6.412330 7.546000 1.101114 6.298856 2.799380 8.114630 8.562776 1.795805 1.795815 0.000000 C10H7NO5 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 0 214.1106999999999 AuxInfo=1/0/N:16,13,15,10,9,11,7,8,14,12,6,3,4,5,1,2/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23OOO1O1O1NC3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;;s4s5;;s2;s7s8;s7;s1s10;s1s3s7;s8;s2s6;s13s14;s11;s9;s10;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0064252 0.2736453 0.2154391 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= 6105 NPrTT= 32235 LenC2= 5373 LenP2D= 18120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 1.45D-03 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -814.594454396007 -814.589217075999 0.005237320007 -812.443216469881 2.146000606118 -814.612726038307 -2.169509568427 -812.973088367561 1.639637670746 -814.994085518129 -2.020997150567 -814.996177713556 -0.002092195427 -815.023405124587 -0.027227411031 -815.028790624091 -0.005385499504 -815.030442937499 -0.001652313408 -815.030561501138 -0.000118563639 -815.030597793009 -0.000036291871 -815.030608617972 -0.000010824962 -815.030621510878 -0.000012892906 -815.030623459839 -0.000001948961 -815.030727158681 -0.000103698841 -815.030726564651 0.000000594029 -815.030727357834 -0.000000793183 -815.030727309499 0.000000048335 -815.030727438881 -0.000000129382 -815.030727463697 -0.000000024816 -815.030727467118 -0.000000003421 -815.030727467207 -0.000000000088 -815.030727467221 -0.000000000015 -815.030727467222 -0.000000000001 -815.030727467 25 8.115509427048e+02 -3.918524292592e+03 1.285897815467e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699321. IVT= 111796 IEndB= 111796 NGot= 939524096 MDV= 823504376 LenX= 823504376 LenY= 823473659 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= 15225 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118594582. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 9.26D-15 1.39D-09 XBig12= 3.67D+03 5.72D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 9.26D-15 1.39D-09 XBig12= 1.12D+03 6.15D+00. 69 vectors produced by pass 2 Test12= 9.26D-15 1.39D-09 XBig12= 3.14D+00 1.94D-01. 69 vectors produced by pass 3 Test12= 9.26D-15 1.39D-09 XBig12= 4.20D-03 1.13D-02. 64 vectors produced by pass 4 Test12= 9.26D-15 1.39D-09 XBig12= 1.19D-06 1.08D-04. 19 vectors produced by pass 5 Test12= 9.26D-15 1.39D-09 XBig12= 1.23D-10 1.85D-06. 2 vectors produced by pass 6 Test12= 9.26D-15 1.39D-09 XBig12= 1.74D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 361 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.989 13.223 169.473 -0.002 -0.003 56.217 1029.524 42.022 406.595 0.002 -0.017 83.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1069.200S Mon Dec 4 19:23:58 2017 -18.88053 -18.83536 -18.80754 -18.80580 -18.79479 -14.22460 -10.05323 -10.04048 -10.01983 -10.00437 -9.96833 -9.96679 -9.96359 -9.96193 -9.93207 -9.92738 -1.11944 -1.07196 -1.03798 -0.97847 -0.96004 -0.80187 -0.79204 -0.77105 -0.73762 -0.70740 -0.65190 -0.61342 -0.59286 -0.55999 -0.54771 -0.52031 -0.50454 -0.48973 -0.47883 -0.45188 -0.44177 -0.43715 -0.43483 -0.43213 -0.41881 -0.41315 -0.39620 -0.39309 -0.38946 -0.37092 -0.36942 -0.34253 -0.32693 -0.32438 -0.30417 -0.27248 -0.26870 -0.26514 -0.25920 -0.24656 -0.21704 -0.16225 -0.12483 -0.04650 -0.03963 -0.01216 0.02358 0.04490 0.05412 0.05904 0.07284 0.08221 0.09086 0.09578 0.10020 0.11177 0.12925 0.13277 0.14537 0.15062 0.15085 0.16506 0.19011 0.20084 0.20857 0.21599 0.22335 0.23201 0.23523 0.25302 0.25600 0.26206 0.26646 0.28819 0.28861 0.29304 0.30307 0.31358 0.32752 0.33843 0.34046 0.35054 0.35588 0.36819 0.37120 0.38225 0.38730 0.40105 0.41684 0.41861 0.44069 0.44983 0.46162 0.46574 0.49344 0.50772 0.52214 0.53748 0.54967 0.55388 0.57899 0.59629 0.62024 0.63685 0.64495 0.65954 0.70435 0.71115 0.71311 0.73608 0.74746 0.74916 0.76281 0.78433 0.78986 0.82352 0.84002 0.84787 0.87194 0.88982 0.90290 0.93592 0.95117 0.97851 0.99403 1.03322 1.03718 1.04190 1.08085 1.11686 1.13678 1.17575 1.25504 1.29296 1.31270 1.33410 1.37194 1.55818 1.63464 1.68872 1.71113 1.72901 22.25045 22.36982 22.41363 22.43732 22.49792 22.56070 22.60326 22.66430 22.69038 22.71962 31.32554 41.44243 41.47182 41.48535 41.51377 41.53955 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 O O O O O N C C C C C C C C C C H H H H H H H -0.248941 -0.240296 -0.173003 -0.212939 -0.205771 0.049251 0.264028 0.412601 -0.435556 -0.449359 0.362079 0.093208 -0.347185 0.282092 -0.303602 -0.772558 0.276472 0.312668 0.276312 0.297500 0.256828 0.256832 0.249339 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 O O O O O N C C C C C C C C C C -0.248941 -0.240296 -0.173003 -0.212939 -0.205771 0.049251 0.264028 0.412601 -0.159084 -0.136691 0.362079 0.093208 -0.070873 0.282092 -0.006102 -0.009559 0.00000 1.77884032e-01 -6.13644402e-01 -4.68191054e-04 3.23989109e+02 1.32231053e+01 1.69472852e+02 -1.61564959e-03 -3.01822209e-03 5.62172874e+01 -3.8965 -1.7473 0.0005 0.0006 0.0009 1.4956 45.5940 55.9158 56.4037 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.5936 55.9082 56.4017 94.2086 139.3971 153.1826 164.1244 172.8031 196.5165 225.2513 278.6332 323.4304 343.7975 411.1510 473.6933 502.2192 543.5883 561.4939 592.0749 594.2502 646.2879 666.3574 677.8661 719.8608 729.4315 749.8711 809.0032 810.4158 855.1479 859.9473 902.7828 905.7252 915.1502 924.5257 954.6263 1000.3870 1029.2671 1042.1640 1125.9693 1145.9162 1179.4548 1208.3552 1229.9064 1261.6606 1295.3042 1335.1066 1349.3039 1390.8441 1403.9849 1446.8968 1454.6486 1487.2933 1539.2645 1594.6553 1638.6332 1704.0409 2986.8642 3063.3444 3116.3231 3135.3236 3230.0723 3241.7176 3259.4755 6.6688 7.1829 10.9632 5.0342 1.3387 7.0798 3.4133 5.9983 4.0462 12.2408 3.7297 5.0587 4.9633 9.9821 4.3236 7.9031 5.7375 5.4222 6.9921 4.4114 6.1330 4.2402 7.1804 9.8720 4.2681 8.4886 1.3389 6.0421 1.3470 8.9118 1.3738 8.7612 1.4505 6.7456 3.1159 1.6550 1.2659 1.5376 3.0387 3.9023 2.2277 2.4402 3.5819 2.1809 4.9373 5.6891 5.1856 2.6608 1.2653 1.0437 1.1295 6.0412 6.3613 6.4862 8.6398 12.6751 1.0380 1.0966 1.0987 1.0897 1.0962 1.0994 1.1031 0.0082 0.0132 0.0205 0.0263 0.0153 0.0979 0.0542 0.1055 0.0921 0.3659 0.1706 0.3118 0.3456 0.9942 0.5716 1.1744 0.9989 1.0072 1.4442 0.9178 1.5093 1.1093 1.9440 3.0141 1.3380 2.8123 0.5163 2.3380 0.5804 3.8829 0.6597 4.2345 0.7157 3.3971 1.6730 0.9759 0.7902 0.9839 2.2698 3.0191 1.8259 2.0992 3.1923 2.0454 4.8807 5.9749 5.5625 3.0326 1.4695 1.2873 1.4082 7.8734 8.8801 9.7179 13.6684 21.6850 5.4558 6.0632 6.2867 6.3113 6.7383 6.8071 6.9052 9.3926 3.7398 1.3751 0.8621 0.0548 0.2715 0.2882 1.7565 0.0322 3.1341 0.0351 7.7636 0.7295 1.2430 0.0409 1.3733 0.5607 0.9612 27.4037 0.5659 13.1005 0.3418 13.0411 35.0572 13.3428 10.6790 58.4273 45.9571 26.1775 40.4692 22.6242 7.1399 8.6682 0.1713 22.3375 18.0110 17.7258 11.5455 60.0988 157.6043 7.1135 122.1532 556.4202 31.9771 61.6311 121.8476 14.6697 76.1245 28.2684 17.5170 95.1563 124.1337 5.8435 232.4186 32.9396 445.8991 5.7090 6.0747 6.7933 0.6770 0.3614 5.7035 6.2538 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.29 0.00 0.00 -0.02 0.00 0.00 0.35 0.00 0.00 0.10 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 0.13 0.00 0.00 -0.23 0.00 0.00 -0.04 0.00 0.00 -0.22 0.00 0.00 -0.27 0.00 0.00 0.04 0.00 0.00 -0.19 0.00 0.00 -0.34 0.00 0.00 -0.31 0.01 -0.10 -0.28 -0.01 0.10 -0.28 0.00 0.00 -0.37 -0.12 0.09 0.00 0.07 -0.10 0.00 0.07 0.07 0.00 0.17 0.19 0.00 0.30 -0.01 0.00 0.18 0.06 0.00 -0.05 -0.08 0.00 0.00 -0.13 0.00 0.00 -0.14 0.00 -0.16 -0.09 0.00 -0.20 0.01 0.00 -0.02 0.03 0.00 -0.06 -0.06 0.00 0.07 -0.01 0.00 -0.01 0.01 0.00 -0.32 0.06 0.00 0.02 -0.13 0.00 -0.20 -0.15 0.00 -0.12 -0.07 0.00 -0.03 0.07 0.00 -0.34 0.12 0.00 -0.34 0.12 0.00 -0.39 -0.01 0.00 0.00 0.00 0.18 0.00 0.00 -0.21 0.00 0.00 0.25 0.00 0.00 0.56 0.00 0.00 -0.30 0.00 0.00 0.07 0.00 0.00 -0.13 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