Gaussian 09 GINC-KIMIK2035 CBGUSER 000289925 EM64L-G09RevD.01 13-Apr-2018 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 158.1567 0 1 AuxInfo=1/0/N:9,8,10,6,11,4,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:16SO1N2C3C3C3C3C3C3C3C3HHHHH/rB:;;;s1s3s4;s4;s1s6;s4;s8;s3s9;s2s7;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22078.inp" -scrdir="/scratch/" chk=000289925.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 000289925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 4 6 6 7 8 8 9 9 10 11 5 7 11 5 10 5 6 8 7 12 11 9 13 10 14 15 16 1.7483 1.7529 1.2129 1.3525 1.353 1.4234 1.4474 1.4067 1.3608 1.0866 1.4718 1.3901 1.0899 1.4186 1.0886 1.0975 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 6 1 1 3 4 4 7 1 1 6 4 4 9 8 8 10 3 3 9 2 2 7 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 10 6 8 8 3 4 4 7 12 12 6 11 11 9 13 13 10 14 14 9 15 15 7 16 16 91.8993 115.8677 112.157 117.4918 130.3512 124.3418 110.4747 125.1834 112.9814 122.4887 124.5298 112.4875 119.9195 127.593 118.2429 120.3718 121.3853 119.9274 120.6986 119.374 123.2868 116.0607 120.6525 122.0816 121.6563 116.2621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 10 10 5 5 6 6 8 8 5 5 8 8 5 5 6 6 4 4 12 12 1 1 6 6 4 4 13 13 8 8 14 14 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 7 7 5 5 10 10 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 3 4 6 11 1 4 9 15 1 3 1 3 7 12 7 12 9 13 9 13 1 11 1 11 2 16 2 16 10 14 10 14 3 15 3 15 -179.9997 0.0001 -0.003 179.9962 -179.9991 0.0011 -0.0002 179.9985 0.0026 -179.9976 179.9989 -0.0012 -0.005 179.9995 179.9993 0.0037 0.0004 -179.9977 179.996 -0.0021 0.0051 -179.9941 -179.9995 0.0014 179.9457 -0.089 -0.0552 179.91 0.0003 -179.9999 179.9984 -0.0018 -0.0005 -179.9992 179.9997 0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 100 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 16 16 16 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= 3240 NPrTT= 16535 LenC2= 3033 LenP2D= 10751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.26D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01139 0.01503 0.01615 0.01751 0.01793 0.01916 0.01963 0.02036 0.02044 0.02123 0.02155 0.02235 0.07300 0.13253 0.15738 0.16001 0.16011 0.16042 0.20855 0.22110 0.22320 0.23284 0.23907 0.24642 0.25147 0.26558 0.29797 0.32823 0.33958 0.34826 0.34979 0.35200 0.35879 0.37993 0.38464 0.42123 0.43254 0.46366 0.49790 0.52214 0.53218 0.89598 RFO step: Lambda=-6.85988324D-07. 1 2 0.00028225 0.00000014 0.00001004 0.00001004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.42875 3.44970 2.38587 2.54956 2.57515 2.72133 2.71691 2.69011 2.62793 2.06549 2.77749 2.65691 2.06929 2.69170 2.06683 2.06947 2.11029 1.55378 2.02301 1.97017 2.03436 2.27865 2.13707 1.94841 2.19770 1.98026 2.18151 2.12142 1.97215 2.09270 2.21834 2.06720 2.10111 2.11488 2.08942 2.11189 2.08187 2.15467 2.02148 2.10703 2.15008 2.11476 2.01834 3.14157 -0.00003 0.00005 -3.14153 3.14158 0.00000 0.00000 -3.14159 0.00001 -3.14159 -3.14159 0.00000 0.00003 3.14157 -3.14156 -0.00002 0.00000 -3.14159 -3.14159 0.00000 -0.00005 3.14152 3.14159 -0.00003 -3.14067 -0.00084 0.00094 3.14077 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00020 0.00018 0.00048 -0.00011 0.00011 0.00016 -0.00002 0.00006 0.00014 0.00003 0.00000 0.00015 0.00003 0.00000 0.00004 -0.00003 0.00004 -0.00006 0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00006 -0.00007 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00093 0.00103 0.00061 -0.00007 0.00009 0.00004 -0.00026 0.00019 0.00035 0.00006 -0.00031 0.00012 0.00006 0.00003 0.00003 0.00000 0.00020 -0.00037 -0.00011 0.00009 -0.00018 0.00009 -0.00038 0.00016 0.00022 0.00014 0.00051 -0.00065 -0.00002 0.00005 -0.00003 0.00006 -0.00003 -0.00003 -0.00005 0.00010 -0.00005 0.00006 0.00006 -0.00012 -0.00006 -0.00003 -0.00006 0.00003 0.00003 -0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 0.00001 0.00001 -0.00084 0.00086 -0.00084 0.00086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00003 0.00013 -0.00022 0.00016 0.00026 0.00013 -0.00002 -0.00004 0.00004 0.00010 0.00021 0.00002 -0.00005 0.00007 -0.00007 -0.00011 0.00008 0.00017 0.00011 0.00000 -0.00011 0.00024 -0.00018 -0.00006 -0.00007 -0.00018 0.00026 0.00007 -0.00014 0.00007 -0.00003 0.00006 -0.00003 0.00006 -0.00018 0.00012 -0.00013 -0.00023 0.00036 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00006 -0.00003 -0.00006 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00107 0.00106 0.00074 -0.00029 0.00024 0.00029 -0.00013 0.00017 0.00031 0.00011 -0.00021 0.00032 0.00007 -0.00002 0.00010 -0.00008 0.00009 -0.00030 0.00006 0.00020 -0.00018 -0.00002 -0.00014 -0.00002 0.00016 0.00007 0.00032 -0.00039 0.00005 -0.00009 0.00004 0.00003 0.00003 -0.00006 0.00001 -0.00008 0.00007 -0.00007 -0.00017 0.00024 -0.00004 0.00005 -0.00002 0.00003 0.00003 -0.00005 -0.00006 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00006 0.00001 0.00001 -0.00090 0.00083 -0.00090 0.00083 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 3.42982 3.45076 2.38661 2.54927 2.57540 2.72162 2.71678 2.69028 2.62823 2.06560 2.77728 2.65724 2.06937 2.69168 2.06693 2.06939 2.11038 1.55349 2.02307 1.97037 2.03418 2.27863 2.13693 1.94839 2.19786 1.98033 2.18183 2.12102 1.97219 2.09261 2.21839 2.06723 2.10113 2.11482 2.08943 2.11181 2.08195 2.15460 2.02131 2.10727 2.15004 2.11482 2.01833 -3.14159 0.00000 -0.00001 -3.14158 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 3.14158 -3.14159 -0.00002 -3.14157 -0.00001 0.00004 -3.14158 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000478 0.000074 0.001212 0.000282 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.305144e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 4 4 4 6 6 7 8 8 9 9 10 11 5 7 11 5 10 5 6 8 7 12 11 9 13 10 14 15 16 1.8144 1.8255 1.2626 1.3492 1.3627 1.4401 1.4377 1.4235 1.3906 1.093 1.4698 1.406 1.095 1.4244 1.0937 1.0951 1.1167 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0002|-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 5 5 5 5 6 1 1 3 4 4 7 1 1 6 4 4 9 8 8 10 3 3 9 2 2 7 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 7 10 6 8 8 3 4 4 7 12 12 6 11 11 9 13 13 10 14 14 9 15 15 7 16 16 89.0253 115.91 112.8826 116.5602 130.5572 122.4451 111.6358 125.9191 113.4606 124.9912 121.5482 112.9956 119.9027 127.1017 118.442 120.3845 121.1735 119.715 121.0024 119.2826 123.4537 115.8224 120.7239 123.1905 121.1671 115.6424 -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 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 7 7 5 5 10 10 5 5 6 6 8 8 5 5 8 8 5 5 6 6 4 4 12 12 1 1 6 6 4 4 13 13 8 8 14 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 7 7 5 5 10 10 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 3 4 6 11 1 4 9 15 1 3 1 3 7 12 7 12 9 13 9 13 1 11 1 11 2 16 2 16 10 14 10 14 3 15 3 -180.0014 -0.0016 0.0026 -179.9962 -180.0005 -0.0002 0.0001 180.0004 0.0003 180.0001 180.0003 0.0 0.0017 -180.0011 180.0018 -0.001 0.0003 180.0 180.0002 -0.0001 -0.0029 179.9957 -180.0003 -0.0016 -179.9474 -0.0483 0.054 -180.0469 -0.0004 -180.0004 -180.0001 -0.0001 0.0002 179.9999 180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.1567 AuxInfo=1/0/N:9,8,10,6,11,4,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:16SO1N2C3C3C3C3C3C3C3C3HHHHH/rB:;;;s1s3s4;s4;s1s6;s4;s8;s3s9;s2s7;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 3.927964 0.000000 2.748335 6.195980 0.000000 2.612169 4.358080 2.464507 0.000000 1.748259 4.850946 1.352477 1.423411 0.000000 2.597898 2.946530 3.679316 1.447427 2.382268 0.000000 1.752918 2.352321 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74104 1.22734 0.97799 1.00623 1.09315 0.83545 1.79135 1.79918 1.80677 0.21115 0.20961 0.20915 0.61895 0.72495 0.81148 0.25765 0.47559 0.82614 1.13249 0.85919 0.98038 0.83481 1.26794 1.18150 0.93985 0.35521 0.26282 0.33472 1.15971 0.83036 0.88548 0.74501 0.92493 1.17262 0.83853 -0.15712 0.26017 0.27049 1.17431 0.81397 0.75855 0.36216 0.92969 0.90417 0.79774 -0.16044 -0.33827 0.21516 1.17428 0.81391 0.74575 0.68535 0.88533 0.90464 0.82576 0.07408 0.20704 0.26388 1.17433 0.81399 0.75022 0.55921 0.90662 0.95675 0.76895 0.11403 0.11826 0.19334 1.17436 0.81392 0.75849 0.56134 0.92565 0.87119 0.83428 -0.03540 -0.05512 0.30352 1.17438 0.81404 0.75812 0.53072 0.92765 0.95531 0.73738 0.01707 0.18014 0.22053 1.17437 0.81415 0.75731 0.49468 0.94182 0.92242 0.76406 0.05434 -0.00996 0.24519 1.17443 0.81416 0.77062 0.50246 0.92413 0.90756 0.74774 0.15433 0.15262 0.21652 1.17453 0.81394 0.79401 0.44617 0.91261 0.93819 0.68136 0.10367 0.12901 0.14746 0.50924 0.19747 0.51563 0.22311 0.51506 0.24617 0.51434 0.23559 0.51854 0.29840 2.7915 -1.5279 0.0022 3.1823 -72.6016 -69.1765 -72.0809 -11.8136 -0.0087 -0.0009 -1.3153 2.1098 -0.7945 -11.8136 -0.0087 -0.0009 101.8873 -56.9470 0.0225 2.0789 10.0916 0.0391 -1.7147 -10.0748 0.0126 0.0036 -2093.2406 -574.9998 -78.5220 -110.3246 -0.1535 -3.0171 0.0048 -0.0136 0.0051 -429.1093 -357.4713 -117.4545 -0.0102 -0.0169 14.1224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.1567 AuxInfo=1/0/N:9,8,10,6,11,4,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:16SO1N2C3C3C3C3C3C3C3C3HHHHH/rB:;;;s1s3s4;s4;s1s6;s4;s8;s3s9;s2s7;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 4.049150 0.000000 2.781900 6.275830 0.000000 2.700493 4.406309 2.484672 0.000000 1.814417 4.933317 1.349167 1.440064 0.000000 2.692548 3.000273 3.691920 1.437726 2.398121 0.000000 1.825502 2.405406 3.882023 2.364932 2.551839 1.390640 0.000000 4.037222 5.578353 2.873752 1.423547 2.435885 2.599049 3.750364 0.000000 4.545985 6.818147 2.454767 2.430995 2.737567 3.819828 4.761358 1.405978 0.000000 4.014423 7.073954 1.362711 2.790054 2.298685 4.207632 4.774567 2.447656 1.424384 0.000000 2.857957 1.262550 5.294053 3.784995 3.990614 2.561267 1.469784 5.117854 6.206455 6.239800 0.000000 3.739152 2.813520 4.679523 2.250339 3.438885 1.093011 2.172352 2.995899 4.366136 5.014740 2.859297 0.000000 4.891843 5.688603 3.968770 2.191452 3.443298 2.915972 4.249449 1.095024 2.183969 3.449989 5.466362 2.901975 0.000000 5.639493 7.751064 3.423304 3.435239 3.829703 4.757286 5.794470 2.181076 1.093717 2.179233 7.219031 5.158602 2.536143 0.000000 4.867936 8.138217 2.087181 3.884964 3.276931 5.299001 5.806741 3.444286 2.195910 1.095115 7.261620 6.107792 4.364850 2.518867 0.000000 2.920425 2.073751 5.631476 4.550330 4.434632 3.503100 2.197249 5.946795 6.905490 6.733108 1.116716 3.943641 6.414677 7.960615 7.686537 0.000000 2.4340667 0.6423993 0.5082594 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3240 NPrTT= 16535 LenC2= 3024 LenP2D= 10684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.34D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -834.993138388058 -834.814499031775 0.178639356283 -835.114076970487 -0.299577938712 -835.152783057772 -0.038706087285 -835.206137938008 -0.053354880236 -835.211172653546 -0.005034715537 -835.211990517555 -0.000817864010 -835.212104245359 -0.000113727803 -835.212122171386 -0.000017926027 -835.212123142161 -0.000000970775 -835.212185620259 -0.000062478098 -835.212185646675 -0.000000026416 -835.212185642069 0.000000004606 -835.212185749772 -0.000000107702 -835.212185762745 -0.000000012973 -835.212185763160 -0.000000000416 -835.212185763179 -0.000000000018 -835.212185763182 -0.000000000003 -835.212185763 18 8.327369353709e+02 -3.212477031901e+03 9.204798357674e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09825125e+00 -6.01129548e-01 8.67074609e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.007320303 0.049518561 0.000005454 -0.044195421 -0.057779739 -0.000062563 -0.003012733 0.007878470 -0.000003227 -0.016591503 -0.007175588 -0.000007489 0.018561959 -0.007325885 0.000004130 0.023707067 -0.024840142 0.000001652 -0.020062889 0.003027762 -0.000013963 -0.001743692 -0.009384348 0.000000850 0.010715831 -0.000865355 0.000001516 0.005691824 0.002549209 -0.000001140 0.038855190 0.041724198 0.000087089 -0.004684858 -0.002502070 -0.000000036 -0.000016746 -0.003561264 0.000000959 0.003394053 -0.001508578 -0.000000536 -0.001417512 -0.000419875 0.000001057 -0.001880267 0.010664643 -0.000013753 0.057779739 0.016989365 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -835.221199415045 -835.221613419456 -0.000414004411 -835.221459569146 0.000153850311 -835.221651818067 -0.000192248921 -835.221660002024 -0.000008183957 -835.221702292223 -0.000042290199 -835.221701443934 0.000000848289 -835.221702448715 -0.000001004781 -835.221702485438 -0.000000036723 -835.221702524138 -0.000000038700 -835.221702527844 -0.000000003706 -835.221702527945 -0.000000000101 -835.221702527954 -0.000000000009 -835.221702527944 0.000000000010 -835.221702528 14 8.321217103890e+02 -3.192937001109e+03 9.111063971480e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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= 8256 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 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 -88.137813 -18.775753 -14.029792 -10.003465 -9.991524 -9.964207 -9.963656 -9.954702 -9.951199 -9.945128 -9.940005 -7.739116 -5.760971 -5.756679 -5.750275 -0.964872 -0.903266 -0.820311 -0.762290 -0.707010 -0.691750 -0.631324 -0.579802 -0.573557 -0.512531 -0.480980 -0.468142 -0.443917 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15.953626 15.955069 15.953926 15.955374 18.392483 17.454581 17.460119 17.470999 2.662351 1.841001 1.748815 1.727147 1.753620 2.029171 1.683216 1.634256 1.749525 1.423751 1.314989 1.371814 1.654916 1.498097 1.077467 1.654761 1.539895 1.794189 1.428028 1.774344 1.957148 1.465722 1.297099 1.476934 1.914006 1.618065 2.295641 1.778867 1.711825 1.658400 1.999855 1.815445 2.730908 1.846290 1.220543 1.176690 1.478252 1.335584 1.346037 1.201339 1.462419 1.492697 1.450536 1.153427 1.503861 1.313518 1.158454 1.283609 1.889694 1.738668 1.336578 1.379496 2.221467 1.754363 2.101486 1.572095 1.507591 1.424049 2.173442 2.588070 2.655119 2.293664 1.521523 2.498921 2.300337 1.536658 1.957304 3.088498 2.582622 2.508174 2.591755 2.601286 1.955025 3.136750 2.088207 2.595784 2.404338 2.093695 2.649222 2.028675 2.476580 2.656637 2.616070 2.879363 2.830937 2.618743 2.968304 2.967826 2.857370 3.016655 3.194765 2.656539 2.592870 2.606908 2.818377 3.114125 3.761418 5.019570 13.838193 13.886424 13.868443 29.837168 57.409195 57.410290 57.410830 57.393765 57.397953 57.399722 57.392097 57.385277 80.068503 105.846564 495.365712 8.321217103890D+02 PT440S 2018-04-13T00:21:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N C C C C C C C C H H H H H 0.376845 -0.148910 0.069822 0.542953 -0.580016 -0.355701 -0.152231 -0.315327 -0.158387 -0.364559 -0.140946 0.293293 0.261260 0.238770 0.250071 0.183062 0.00000 -9.96421 -9.96366 -9.95470 -9.95120 -9.94513 -9.94000 -7.73912 -5.76097 -5.75668 -5.75027 -0.96487 -0.90327 -0.82031 -0.76229 -0.70701 -0.69175 -0.63132 -0.57980 -0.57356 -0.51253 -0.48098 -0.46814 -0.44392 -0.42365 -0.40311 -0.39713 -0.38586 -0.37534 -0.36796 -0.35511 -0.33292 -0.31936 -0.29995 -0.24805 -0.23381 -0.23197 -0.22154 -0.12968 -0.07811 -0.05760 -0.03058 0.00566 0.02950 0.07111 0.08985 0.10459 0.10931 0.11975 0.12449 0.16159 0.17656 0.18514 0.20144 0.22116 0.23740 0.23827 0.25680 0.26155 0.28667 0.29348 0.29936 0.31193 0.32797 0.33085 0.34328 0.35086 0.35969 0.37262 0.37734 0.38157 0.40510 0.41595 0.41624 0.43873 0.45518 0.45532 0.46434 0.50676 0.53167 0.56095 0.56437 0.57810 0.59514 0.61825 0.62708 0.65179 0.67341 0.69383 0.71133 0.71569 0.76792 0.80373 0.84668 0.86942 0.88788 0.91470 0.93001 0.95855 1.00210 1.02658 1.08467 1.10499 1.15303 1.19664 1.30659 1.36478 1.43825 1.63213 5.07028 5.09559 5.21218 7.48060 22.27241 22.41189 22.45991 22.54285 22.56382 22.60532 22.67881 22.72561 31.50867 41.49979 191.75545 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 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 -88.13781 -18.77575 -14.02979 -10.00346 -9.99152 -9.96421 -9.96366 -9.95470 -9.95120 -9.94513 -9.94000 -7.73912 -5.76097 -5.75668 -5.75027 -0.96487 -0.90327 -0.82031 -0.76229 -0.70701 -0.69175 -0.63132 -0.57980 -0.57356 -0.51253 -0.48098 -0.46814 -0.44392 -0.42365 -0.40311 -0.39713 -0.38586 -0.37534 -0.36796 -0.35511 -0.33292 -0.31936 -0.29995 -0.24805 -0.23381 -0.23197 -0.22154 -0.12968 -0.07811 -0.05760 -0.03058 0.00566 0.02950 0.07111 0.08985 0.10459 0.10931 0.11975 0.12449 0.16159 0.17656 0.18514 0.20144 0.22116 0.23740 0.23827 0.25680 0.26155 0.28667 0.29348 0.29936 0.31193 0.32797 0.33085 0.34328 0.35086 0.35969 0.37262 0.37734 0.38157 0.40510 0.41595 0.41624 0.43873 0.45518 0.45532 0.46434 0.50676 0.53167 0.56095 0.56437 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74109 1.22727 0.97893 1.00583 1.09674 0.85719 1.79053 1.79702 1.80713 0.21154 0.21033 0.20942 0.60398 0.69163 0.81083 0.30004 0.49116 0.85035 1.13258 0.85912 0.98327 0.85916 1.24922 1.16021 0.94035 0.37254 0.28409 0.34817 1.15973 0.83035 0.88668 0.75057 0.92551 1.16709 0.83802 -0.15161 0.25765 0.27361 1.17434 0.81399 0.75875 0.37348 0.92793 0.89629 0.79523 -0.16589 -0.35694 0.21616 1.17437 0.81391 0.74336 0.71258 0.87123 0.88667 0.81067 0.08228 0.19691 0.25997 1.17436 0.81400 0.75191 0.57755 0.90781 0.94855 0.75751 0.10055 0.11599 0.19718 1.17448 0.81394 0.75677 0.57280 0.91084 0.84182 0.81980 -0.03390 -0.03188 0.30217 1.17441 0.81406 0.75798 0.54355 0.91785 0.94998 0.73322 0.01924 0.17797 0.22488 1.17439 0.81417 0.75743 0.50223 0.93611 0.91816 0.75999 0.05178 -0.00730 0.24666 1.17445 0.81416 0.77123 0.50428 0.92165 0.90421 0.74565 0.15526 0.14910 0.21824 1.17460 0.81399 0.79143 0.47342 0.90348 0.92196 0.67057 0.10273 0.11547 0.16422 0.50535 0.20118 0.51291 0.22801 0.51238 0.25031 0.51488 0.23367 0.51126 0.30832 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N C C C C C C C C H H H H H 0.318997 -0.188707 0.062392 0.566651 -0.551961 -0.345410 -0.126823 -0.313141 -0.153624 -0.358241 -0.131859 0.293471 0.259082 0.237315 0.251447 0.180412 0.00000 1.29246952e+00 -5.85720846e-01 -3.90653473e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2851 -1.4888 -0.0010 3.6067 -73.6427 -68.8872 -72.6688 -12.1927 0.0035 0.0022 -1.9098 2.8457 -0.9359 -12.1927 0.0035 0.0022 112.5410 -58.4803 0.0009 2.8604 10.9490 -0.0166 -0.8879 -11.1229 -0.0013 -0.0065 -2158.9762 -600.9351 -79.7753 -119.8047 0.1114 -4.4239 0.0017 0.0444 -0.0062 -440.0537 -366.9920 -123.2392 0.0273 0.0125 14.7314 0 -835.2217025 3.775E-9 1.304E-4 -1.4198706,2.1156799,-0.6958094,-9.0649798,0.0025915,0.0016037 C01 [X(C8H5N1O1S1)] 1.2924695 -0.5857208 -0.0003907 @ -0.000091988 0.000297658 -0.000007452 -0.000262607 -0.000403301 -0.000067016 -0.000185172 0.000015267 0.000002637 -0.000113233 -0.000090355 0.000003388 0.000298843 0.000078064 0.000000684 0.000103604 -0.000124172 -0.000005785 -0.000130183 -0.000039587 -0.000050618 -0.000098533 -0.000074830 0.000001446 0.000108424 0.000099066 -0.000000979 0.000129566 -0.000082059 0.000000348 0.000250704 0.000335989 0.000188983 -0.000018893 -0.000028770 -0.000000291 0.000007647 -0.000026692 0.000000213 0.000026896 -0.000031122 -0.000000256 -0.000039569 0.000023089 -0.000000431 0.000014496 0.000051755 -0.000064870 158.1567 AuxInfo=1/0/N:9,8,10,6,11,4,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:16SO1N2C3C3C3C3C3C3C3C3HHHHH/rB:;;;s1s3s4;s4;s1s6;s4;s8;s3s9;s2s7;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000289925 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H5NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.1567 0 1 AuxInfo=1/0/N:9,8,10,6,11,4,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:16SO1N2C3C3C3C3C3C3C3C3HHHHH/rB:;;;s1s3s4;s4;s1s6;s4;s8;s3s9;s2s7;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6357.inp" -scrdir="/scratch/" chk=000289925-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 000289925 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 31.9720718 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000395 0.000131 0.001152 0.000375 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.844562e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 614.4872098872 128 296 128 42 42 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.1567 AuxInfo=1/0/N:9,8,10,6,11,4,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:16SO1N2C3C3C3C3C3C3C3C3HHHHH/rB:;;;s1s3s4;s4;s1s6;s4;s8;s3s9;s2s7;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 0.000000 4.049150 0.000000 2.781899 6.275829 0.000000 2.700492 4.406308 2.484672 0.000000 1.814417 4.933316 1.349167 1.440064 0.000000 2.692548 3.000272 3.691920 1.437726 2.398121 0.000000 1.825502 2.405406 3.882023 2.364932 2.551838 1.390641 0.000000 4.037222 5.578353 2.873752 1.423548 2.435885 2.599050 3.750364 0.000000 4.545985 6.818146 2.454768 2.430995 2.737567 3.819828 4.761358 1.405977 0.000000 4.014423 7.073954 1.362711 2.790054 2.298685 4.207632 4.774567 2.447656 1.424385 0.000000 2.857957 1.262550 5.294053 3.784995 3.990614 2.561267 1.469784 5.117854 6.206455 6.239800 0.000000 3.739152 2.813519 4.679523 2.250340 3.438885 1.093011 2.172352 2.995900 4.366136 5.014740 2.859297 0.000000 4.891843 5.688604 3.968770 2.191453 3.443298 2.915972 4.249449 1.095023 2.183968 3.449989 5.466363 2.901976 0.000000 5.639493 7.751064 3.423305 3.435239 3.829704 4.757287 5.794470 2.181077 1.093718 2.179233 7.219032 5.158603 2.536142 0.000000 4.867935 8.138216 2.087181 3.884964 3.276931 5.299001 5.806741 3.444287 2.195911 1.095115 7.261620 6.107793 4.364850 2.518868 0.000000 2.920426 2.073751 5.631476 4.550330 4.434632 3.503100 2.197249 5.946795 6.905490 6.733109 1.116716 3.943641 6.414678 7.960616 7.686537 0.000000 C8H5NOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.1567 AuxInfo=1/0/N:9,8,10,6,11,4,7,5,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:16SO1N2C3C3C3C3C3C3C3C3HHHHH/rB:;;;s1s3s4;s4;s1s6;s4;s8;s3s9;s2s7;s6;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;; 2.4340667 0.6423994 0.5082595 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= 3240 NPrTT= 16535 LenC2= 3024 LenP2D= 10684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.34D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -835.002207047539 -834.485201815114 0.517005232425 -834.903590015951 -0.418388200837 -835.121099384900 -0.217509368949 -835.205393330964 -0.084293946064 -835.217421897757 -0.012028566792 -835.221142046833 -0.003720149076 -835.221616828446 -0.000474781614 -835.221655188884 -0.000038360437 -835.221658084512 -0.000002895628 -835.221707667352 -0.000049582840 -835.221707391005 0.000000276348 -835.221707755547 -0.000000364542 -835.221707808391 -0.000000052845 -835.221707841419 -0.000000033027 -835.221707843012 -0.000000001594 -835.221707843043 -0.000000000031 -835.221707843071 -0.000000000028 -835.221707843 18 8.321216955416e+02 -3.192937023248e+03 9.111064099764e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 939524096 MDV= 905369723 LenX= 905369723 LenY= 905352898 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= 8256 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163174. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.08D-15 1.96D-09 XBig12= 7.44D+02 1.73D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.08D-15 1.96D-09 XBig12= 2.04D+02 3.24D+00. 48 vectors produced by pass 2 Test12= 7.08D-15 1.96D-09 XBig12= 1.75D+00 1.65D-01. 48 vectors produced by pass 3 Test12= 7.08D-15 1.96D-09 XBig12= 3.70D-03 8.48D-03. 45 vectors produced by pass 4 Test12= 7.08D-15 1.96D-09 XBig12= 8.81D-07 1.46D-04. 12 vectors produced by pass 5 Test12= 7.08D-15 1.96D-09 XBig12= 6.82D-11 1.45D-06. 2 vectors produced by pass 6 Test12= 7.08D-15 1.96D-09 XBig12= 1.18D-14 2.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 251 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.996 3.634 111.458 0.007 0.001 41.211 449.851 4.580 276.418 0.029 -0.005 60.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT422.900S 2018-04-13T00:23:39.000+02:00 -88.13781 -18.77575 -14.02979 -10.00346 -9.99152 -9.96421 -9.96366 -9.95470 -9.95120 -9.94513 -9.94000 -7.73912 -5.76097 -5.75668 -5.75028 -0.96487 -0.90327 -0.82031 -0.76229 -0.70701 -0.69175 -0.63132 -0.57980 -0.57356 -0.51253 -0.48098 -0.46814 -0.44392 -0.42365 -0.40311 -0.39714 -0.38586 -0.37534 -0.36796 -0.35511 -0.33293 -0.31936 -0.29995 -0.24805 -0.23381 -0.23197 -0.22154 -0.12968 -0.07811 -0.05760 -0.03058 0.00566 0.02950 0.07111 0.08985 0.10459 0.10931 0.11975 0.12449 0.16159 0.17656 0.18514 0.20144 0.22116 0.23739 0.23828 0.25680 0.26156 0.28667 0.29347 0.29936 0.31192 0.32796 0.33086 0.34328 0.35086 0.35969 0.37262 0.37735 0.38158 0.40511 0.41595 0.41624 0.43873 0.45518 0.45532 0.46434 0.50676 0.53166 0.56096 0.56437 0.57810 0.59514 0.61825 0.62708 0.65179 0.67340 0.69383 0.71133 0.71570 0.76792 0.80373 0.84669 0.86943 0.88788 0.91471 0.93001 0.95855 1.00211 1.02657 1.08468 1.10500 1.15303 1.19665 1.30659 1.36477 1.43825 1.63214 5.07028 5.09559 5.21217 7.48061 22.27241 22.41189 22.45991 22.54285 22.56382 22.60532 22.67881 22.72561 31.50867 41.49979 191.75545 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O N C C C C C C C C H H H H H 0.318998 -0.188711 0.062376 0.566659 -0.551963 -0.345432 -0.126785 -0.313144 -0.153627 -0.358246 -0.131873 0.293475 0.259085 0.237317 0.251452 0.180419 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S O N C C C C C C C C 0.318998 -0.188711 0.062376 0.566659 -0.551963 -0.051957 -0.126785 -0.054059 0.083690 -0.106794 0.048546 0.00000 1.30712174e+00 5.52237426e-01 3.90181160e-04 1.93995980e+02 3.63426098e+00 1.11457637e+02 7.29645092e-03 6.01692298e-04 4.12105951e+01 -11.9844 -1.9852 -0.0030 -0.0030 -0.0023 5.7255 88.0332 147.5421 164.6742 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 88.0318 147.5416 164.6736 195.7810 287.9801 336.7370 394.9002 442.7910 465.6660 481.5177 514.0053 563.4762 625.1335 690.8905 753.7989 757.6016 802.2638 859.9666 886.9455 936.0446 974.2776 985.6128 1030.7581 1062.2462 1105.1591 1122.6834 1182.2668 1240.1242 1316.7064 1354.5813 1376.1462 1388.4622 1439.2774 1501.4250 1550.5300 1579.7158 1593.6178 2906.4412 3143.4835 3150.7019 3178.3325 3179.7938 7.6869 8.2184 3.2203 4.5619 3.9636 8.6177 9.0221 4.2691 8.1599 4.0544 10.1744 3.0733 7.1265 7.4050 6.1459 3.1657 1.3913 4.7943 1.4601 1.4332 1.7391 1.3969 2.8011 4.2011 4.3628 1.4797 1.4202 1.8618 2.8258 5.9444 2.3898 1.3251 2.4514 6.1236 6.7311 6.3188 6.7463 1.0858 1.0881 1.0928 1.0994 1.0953 0.0351 0.1054 0.0515 0.1030 0.1937 0.5757 0.8290 0.4932 1.0425 0.5539 1.5838 0.5749 1.6409 2.0825 2.0575 1.0705 0.5276 2.0890 0.6768 0.7399 0.9726 0.7995 1.7534 2.7930 3.1395 1.0988 1.1696 1.6870 2.8865 6.4264 2.6665 1.5051 2.9919 8.1332 9.5345 9.2906 10.0946 5.4042 6.3348 6.3915 6.5436 6.5252 2.8674 6.5253 17.0749 2.0294 0.0027 5.5472 0.9906 0.0466 2.3345 15.5617 15.0681 2.8288 0.0051 3.3930 50.2738 21.3247 25.7345 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