Gaussian 09 GINC-KIMIK2068 CBGUSER 000215270 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:12,11,9,8,7,13,10,4,6,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1/rA:20OON1C3C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s1s7;s8s9;s2;s3s10;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15265.inp" -scrdir="/scratch/" chk=000215270.chk nprocshared=4 mem=3GB #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 000215270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 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 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 (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 1 1 2 2 3 4 4 4 5 6 7 7 8 8 9 9 10 11 12 12 12 5 10 6 12 13 5 6 7 8 9 10 14 11 15 11 16 13 17 18 19 20 1.3912 1.4314 1.3665 1.4519 1.1564 1.4232 1.4147 1.4409 1.3982 1.3976 1.3696 1.077 1.3912 1.0848 1.4107 1.0849 1.4148 1.0928 1.0938 1.0938 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 5 5 6 1 1 4 2 2 4 4 4 10 5 5 11 6 6 11 1 1 7 8 8 9 2 2 2 18 18 19 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 10 12 6 7 7 4 8 8 4 9 9 10 14 14 11 15 15 11 16 16 7 13 13 9 17 17 18 19 20 19 20 20 104.651 117.8786 117.4632 106.6443 135.8926 110.3984 125.3035 124.298 113.9972 126.4923 119.5105 106.331 125.2307 128.4382 115.8458 121.4284 122.7258 120.3693 120.9531 118.6777 111.9753 113.9614 134.0633 122.5132 119.1973 118.2895 110.2563 110.2566 101.551 112.1319 111.0823 111.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 3 3 13 13 10 10 14 14 -1 -2 179.433 estimate D2E/DX2|estimate D2E/DX2 180.023 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 10 10 5 5 12 12 6 6 6 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 2 2 4 4 4 4 14 14 5 5 15 15 6 6 16 16 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 10 10 6 6 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 8 7 13 4 9 18 19 20 1 8 1 8 2 9 2 9 10 14 10 14 11 15 11 15 11 16 11 16 1 13 1 13 9 17 9 17 8 17 8 17 -0.0001 179.9996 0.0007 -179.999 179.9993 -0.0012 62.1767 -62.1732 -179.9982 179.9999 0.0002 -0.0005 179.9998 179.9996 0.0001 0.0002 -179.9994 0.0009 179.9998 -179.9996 -0.0007 179.9998 0.0002 -0.0005 179.9999 -179.9995 0.0001 0.0 179.9996 -0.001 179.9987 -179.9999 -0.0002 0.0006 -179.9999 -179.9998 -0.0003 -0.0004 -179.9999 -180.0 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 120 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3974 LenP2D= 14109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.88D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01005 0.01697 0.01746 0.01886 0.01893 0.01921 0.02005 0.02016 0.02022 0.02050 0.02086 0.02117 0.02135 0.02162 0.02236 0.07797 0.09948 0.10612 0.12280 0.15985 0.16000 0.16000 0.16000 0.16081 0.16794 0.20086 0.22188 0.23428 0.23991 0.24662 0.25002 0.25574 0.31208 0.33873 0.34161 0.34381 0.34501 0.35351 0.35433 0.36084 0.36895 0.37956 0.39102 0.39786 0.41640 0.42743 0.43287 0.45066 0.45514 0.45936 0.47150 0.48999 0.54992 1.15307 RFO step: Lambda=-3.33891902D-06. 1 2 3 0.00140847 0.00000120 0.00000000 0.00000082 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.65926 2.70702 2.63590 2.77450 2.26399 2.69072 2.69163 2.72405 2.65329 2.67007 2.62480 2.05407 2.66465 2.06332 2.69370 2.06626 2.67687 2.06948 2.09135 2.09135 2.07715 1.83970 2.05263 2.07411 1.86810 2.34098 1.91735 2.19672 2.16912 2.02119 2.19748 2.06452 1.86310 2.21819 2.20190 2.01523 2.12989 2.13806 2.10510 2.10664 2.07145 1.93653 2.04374 2.30291 2.13829 2.07764 2.06725 1.93783 1.93783 1.83315 1.91734 1.91809 1.91809 3.12506 3.14146 0.00002 -3.14158 -0.00003 3.14158 3.14159 -0.00001 1.06923 -1.06922 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 -0.00002 3.14159 3.14157 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 0.00004 -3.14158 -3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00019 -0.00050 -0.00018 0.00005 -0.00108 0.00010 0.00022 0.00010 0.00004 -0.00021 0.00010 -0.00002 0.00011 0.00000 0.00011 0.00006 0.00020 0.00002 -0.00004 -0.00004 0.00001 0.00007 -0.00029 -0.00012 -0.00009 0.00021 -0.00006 0.00007 -0.00001 0.00013 -0.00030 0.00018 -0.00003 0.00014 -0.00011 0.00002 0.00003 -0.00005 -0.00009 0.00001 0.00008 0.00010 0.00030 -0.00040 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00009 -0.00001 -0.00004 -0.00004 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00018 0.00013 0.00010 -0.00021 -0.00007 -0.00002 0.00002 -0.00011 -0.00005 -0.00001 -0.00011 -0.00008 -0.00007 -0.00013 -0.00010 -0.00001 -0.00002 -0.00012 -0.00012 0.00002 0.00007 0.00055 -0.00001 -0.00004 0.00005 -0.00003 0.00005 -0.00002 -0.00022 0.00020 0.00002 0.00005 0.00019 -0.00024 0.00001 0.00005 -0.00006 -0.00006 0.00016 -0.00011 -0.00005 0.00028 -0.00023 0.00005 -0.00003 -0.00002 -0.00002 -0.00002 0.00025 -0.00005 -0.00007 -0.00007 0.00019 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00057 -0.00153 -0.00019 0.00006 -0.00080 0.00026 0.00045 0.00017 0.00001 -0.00051 0.00032 -0.00008 0.00028 -0.00002 0.00018 0.00016 0.00038 0.00006 -0.00012 -0.00012 0.00001 0.00016 -0.00137 -0.00048 -0.00016 0.00064 -0.00021 0.00025 -0.00004 0.00043 -0.00119 0.00077 -0.00017 0.00133 -0.00116 0.00009 0.00032 -0.00041 -0.00052 0.00008 0.00043 0.00038 0.00181 -0.00219 0.00018 -0.00021 0.00003 0.00005 0.00005 0.00059 -0.00019 -0.00024 -0.00024 -0.00004 0.00037 -0.00005 -0.00005 0.00010 0.00003 0.00001 0.00000 -0.00009 0.00008 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00007 0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00011 -0.00003 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00064 -0.00171 -0.00006 0.00016 -0.00101 0.00018 0.00043 0.00019 -0.00010 -0.00056 0.00031 -0.00019 0.00020 -0.00009 0.00005 0.00005 0.00037 0.00004 -0.00023 -0.00023 0.00003 0.00023 -0.00082 -0.00049 -0.00020 0.00068 -0.00024 0.00030 -0.00006 0.00020 -0.00099 0.00079 -0.00012 0.00152 -0.00139 0.00010 0.00037 -0.00047 -0.00058 0.00025 0.00033 0.00033 0.00209 -0.00242 0.00023 -0.00024 0.00001 0.00003 0.00003 0.00084 -0.00024 -0.00032 -0.00032 0.00015 0.00035 -0.00005 -0.00005 0.00010 0.00003 0.00001 0.00000 -0.00013 0.00013 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00007 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00010 -0.00003 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.65990 2.70531 2.63584 2.77466 2.26298 2.69090 2.69206 2.72424 2.65319 2.66951 2.62511 2.05388 2.66485 2.06323 2.69374 2.06632 2.67724 2.06952 2.09111 2.09111 2.07719 1.83993 2.05181 2.07362 1.86790 2.34166 1.91711 2.19702 2.16905 2.02139 2.19648 2.06531 1.86297 2.21970 2.20051 2.01533 2.13026 2.13759 2.10452 2.10689 2.07178 1.93686 2.04583 2.30049 2.13853 2.07740 2.06726 1.93786 1.93786 1.83399 1.91711 1.91777 1.91777 3.12520 3.14181 -0.00003 3.14156 0.00006 -3.14157 3.14159 -0.00001 1.06910 -1.06909 -3.14159 -3.14159 0.00000 -0.00001 3.14158 3.14159 0.00000 0.00001 -3.14158 0.00005 -3.14158 -3.14156 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -0.00007 3.14157 3.14156 0.00002 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001077 0.000155 0.006981 0.001408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.850990e-06 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 1 1 2 2 3 4 4 4 5 6 7 7 8 8 9 9 10 11 12 12 12 5 10 6 12 13 5 6 7 8 9 10 14 11 15 11 16 13 17 18 19 20 1.4072 1.4325 1.3949 1.4682 1.1981 1.4239 1.4243 1.4415 1.4041 1.4129 1.389 1.087 1.4101 1.0919 1.4254 1.0934 1.4165 1.0951 1.1067 1.1067 1.0992 -DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0011|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 5 6 5 5 6 1 1 4 2 2 4 4 4 10 5 5 11 6 6 11 1 1 7 8 8 9 2 2 2 18 18 19 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 10 12 6 7 7 4 8 8 4 9 9 10 14 14 11 15 15 11 16 16 7 13 13 9 17 17 18 19 20 19 20 20 105.4072 117.6073 118.8378 107.0341 134.1281 109.8559 125.8629 124.2812 115.8056 125.9061 118.2884 106.7475 127.0927 126.1598 115.4643 122.0339 122.5018 120.6132 120.7015 118.6853 110.9552 117.0976 131.9472 122.5152 119.0399 118.4449 111.0294 111.0294 105.0318 109.8558 109.8984 109.8984 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-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 A33 3 13 10 14 -1 179.0525 -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 10 10 5 5 12 12 6 6 6 6 6 7 7 5 5 7 7 5 5 6 6 1 1 4 4 2 2 4 4 4 4 14 14 5 5 15 15 6 6 16 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 10 10 6 6 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 8 7 13 4 9 18 19 20 1 8 1 8 2 9 2 9 10 14 10 14 11 15 11 15 11 16 11 16 1 13 1 13 9 17 9 17 8 17 8 0.001 180.0009 -0.0019 -180.0007 179.9996 -0.0003 61.2626 -61.2619 -179.9996 -180.0 0.0 0.0002 180.0003 180.0001 0.0 -0.0003 -180.0003 -0.0014 -180.0003 -180.0011 0.0 180.0 0.0 0.0 -180.0001 -180.0001 0.0 0.0 180.0001 0.0021 180.0006 180.001 -0.0005 0.0 -180.0001 180.0001 0.0 0.0 180.0001 -180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:12,11,9,8,7,13,10,4,6,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1/rA:20OON1C3C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s1s7;s8s9;s2;s3s10;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.640587 0.000000 3.417476 6.662572 0.000000 2.311061 2.332598 4.808546 0.000000 1.391176 3.633999 4.655787 1.423186 0.000000 3.620152 1.366506 6.196109 1.414665 2.425643 0.000000 2.322042 3.015019 3.655483 1.440863 2.297010 2.646614 0.000000 2.477579 4.227504 5.890428 2.494567 1.398164 2.865213 3.648704 0.000000 4.141931 2.468248 7.164890 2.429483 2.759836 1.397604 3.843134 2.456664 0.000000 1.431367 4.296271 2.571205 2.249833 2.234164 3.655256 1.369619 3.597203 4.595933 0.000000 3.686211 3.729491 7.019325 2.807670 2.363548 2.436552 4.211041 1.391225 1.410664 4.555230 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6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13242 0.85920 0.96050 0.90346 1.07348 1.09394 1.24564 0.23926 0.28570 0.45124 1.13227 0.85939 0.94384 0.88689 1.05727 1.09169 1.30454 0.21850 0.28739 0.47043 1.16037 0.82963 0.94862 0.76077 1.08439 0.80478 0.84395 0.15015 0.19009 0.21724 1.17423 0.81393 0.75084 0.40723 0.92094 0.89780 0.84148 -0.10432 -0.09101 0.24433 1.17439 0.81382 0.77496 0.31443 0.74927 0.97671 0.83392 0.04436 -0.07400 0.19761 1.17439 0.81382 0.77581 0.30632 0.93253 0.81004 0.81801 -0.05672 0.00635 0.19199 1.17430 0.81405 0.75047 0.54992 0.88603 0.97088 0.78644 0.05276 0.21654 0.22454 1.17427 0.81417 0.74639 0.53438 0.91802 0.93600 0.80758 0.05997 0.15292 0.24328 1.17425 0.81413 0.74415 0.52230 0.93885 0.90167 0.82317 0.16680 0.02376 0.28920 1.17433 0.81410 0.76569 0.30219 0.91819 0.74994 0.90953 -0.03198 -0.12019 0.21869 1.17439 0.81411 0.75581 0.52596 0.92797 0.93179 0.75331 -0.00929 0.06841 0.23908 1.17433 0.81427 0.75203 0.68400 0.70045 0.97291 0.97713 0.05543 0.22185 0.18110 1.17448 0.81362 0.78185 0.25004 0.95550 0.81977 0.81313 0.16195 0.24438 0.19195 0.51047 0.18776 0.51377 0.22088 0.51801 0.23453 0.51620 0.25151 0.51604 0.25479 0.51604 0.25479 0.51328 0.23810 7.1755 0.2326 0.0003 7.1792 -81.2654 -66.8503 -76.5995 4.5317 -0.0013 0.0004 -6.3603 8.0548 -1.6945 4.5317 -0.0013 0.0004 156.4857 -7.2641 -0.0037 9.7194 -1.5076 0.0053 -12.4967 3.1505 -0.0010 -0.0010 -2935.8735 -773.7018 -85.4090 173.2058 -0.0376 4.6394 0.0003 -0.0051 -0.0024 -528.0028 -440.9887 -174.5605 0.0068 -0.0027 8.4265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:12,11,9,8,7,13,10,4,6,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1/rA:20OON1C3C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s1s7;s8s9;s2;s3s10;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.700191 0.000000 3.514267 6.708207 0.000000 2.317065 2.388338 4.863640 0.000000 1.407218 3.695212 4.753490 1.423866 0.000000 3.648775 1.394859 6.245376 1.424350 2.452057 0.000000 2.324757 3.043268 3.684935 1.441507 2.303881 2.639293 0.000000 2.503339 4.294647 6.008830 2.500179 1.404061 2.903040 3.660229 0.000000 4.176313 2.500734 7.245613 2.435707 2.780732 1.412938 3.845596 2.486165 0.000000 1.432492 4.354348 2.614503 2.271809 2.259075 3.682739 1.388983 3.627509 4.631143 0.000000 3.723015 3.781067 7.131884 2.813977 2.379526 2.465677 4.221651 1.410073 1.425443 4.594090 0.000000 6.042835 1.468201 8.175262 3.733394 4.900966 2.449349 4.510626 5.202047 2.908085 5.807193 4.332819 0.000000 2.430480 5.605500 1.198053 3.673327 3.586457 5.066583 2.562471 4.883987 6.047682 1.416539 5.958339 7.073075 0.000000 3.372356 2.993482 3.915157 2.269233 3.359609 3.092692 1.086967 4.675080 4.454034 2.211883 5.073343 4.411249 2.982412 0.000000 2.815830 5.385945 6.265804 3.489457 2.188576 3.994869 4.486213 1.091862 3.484321 4.159616 2.198866 6.274279 5.238113 5.548082 0.000000 5.269691 2.795667 8.290005 3.437714 3.873418 2.183928 4.791869 3.456814 1.093420 5.679514 2.173411 2.610939 7.094055 5.267662 4.365164 0.000000 4.646127 4.666056 8.120371 3.908789 3.380807 3.443604 5.315101 2.164895 2.172157 5.629998 1.095123 4.970602 6.964808 6.165287 2.528617 2.471908 0.000000 6.331402 2.132259 8.650987 4.097564 5.121597 2.770533 5.002712 5.247541 2.894272 6.229305 4.256681 1.106694 7.529055 5.004330 6.277110 2.406429 4.762481 0.000000 6.331393 2.132259 8.650967 4.097557 5.121588 2.770528 5.002704 5.247531 2.894266 6.229304 4.256673 1.106693 7.529057 5.004321 6.277100 2.406426 4.762472 1.811501 0.000000 6.746448 2.049615 8.490014 4.437680 5.726168 3.322268 4.938748 6.179926 3.977540 6.305279 5.396265 1.099183 7.460436 4.595896 7.265085 3.705368 6.065819 1.805830 1.805830 0.000000 1.5706314 0.5161083 0.3894505 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 22449 LenC2= 3970 LenP2D= 14050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.26D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -589.493247728323 -589.544797459635 -0.051549731312 -589.589932606028 -0.045135146392 -589.289995930353 0.299936675674 -589.627982931628 -0.337987001275 -589.653695721416 -0.025712789788 -589.654300095081 -0.000604373665 -589.654335748024 -0.000035652943 -589.654346595783 -0.000010847759 -589.654348393268 -0.000001797485 -589.654411380193 -0.000062986925 -589.654411390577 -0.000000010384 -589.654411521691 -0.000000131114 -589.654411570922 -0.000000049231 -589.654411585778 -0.000000014855 -589.654411586773 -0.000000000996 -589.654411586803 -0.000000000030 -589.654411586794 0.000000000010 -589.654411587 18 5.874121778887e+02 -2.786295733723e+03 9.035801325171e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.82303956e+00 9.15176659e-02 1.05121220e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.003689176 0.003394989 0.000002034 -0.000609018 0.012984270 0.000000729 -0.088989390 0.016803544 -0.000009359 -0.006274899 -0.013716206 -0.000001981 0.006101316 0.000151460 0.000000646 -0.010074204 0.001149696 -0.000001014 0.015273086 0.002546325 0.000002532 -0.010151195 -0.003603561 -0.000001048 0.005785587 0.000165195 -0.000000336 -0.019007109 -0.010971224 0.000008985 0.010188821 -0.008588488 0.000000720 -0.006830542 0.012640601 0.000000309 0.085062589 -0.010668291 -0.000001922 -0.003001720 0.007098585 0.000000289 -0.001753052 -0.004706497 -0.000000009 0.005772623 0.001051118 0.000000061 0.000835007 -0.001564651 -0.000000106 0.006523283 -0.002409128 -0.004910202 0.006522861 -0.002409391 0.004909865 0.008315131 0.000651652 -0.000000193 0.088989390 0.017177613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -589.661776141137 -589.661813763959 -0.000037622821 -589.661804296927 0.000009467031 -589.661815699991 -0.000011403063 -589.661886653662 -0.000070953671 -589.661885323290 0.000001330372 -589.661886911735 -0.000001588445 -589.661886876373 0.000000035362 -589.661886930023 -0.000000053649 -589.661886930580 -0.000000000557 -589.661886930826 -0.000000000247 -589.661886930838 -0.000000000012 -589.661886930843 -0.000000000005 -589.661886931 13 5.868319303330e+02 -2.771576181416e+03 8.965759509421e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13243 0.85920 0.96028 0.90620 1.06492 1.09419 1.24688 0.24488 0.28815 0.45262 1.13233 0.85936 0.94585 0.89783 1.04671 1.07825 1.30529 0.22531 0.29393 0.47399 1.16048 0.82958 0.95595 0.78420 1.04775 0.80026 0.84108 0.16043 0.20383 0.23309 1.17424 0.81395 0.75104 0.41151 0.91691 0.89873 0.83882 -0.10851 -0.10420 0.24485 1.17441 0.81384 0.77418 0.32518 0.74209 0.97143 0.83479 0.03895 -0.07883 0.19867 1.17443 0.81385 0.77272 0.34228 0.92612 0.79604 0.81318 -0.05605 0.01121 0.19569 1.17434 0.81405 0.75082 0.56366 0.88036 0.96507 0.78035 0.04930 0.21168 0.22824 1.17430 0.81419 0.74627 0.54673 0.90912 0.93289 0.80222 0.05511 0.14797 0.24573 1.17430 0.81414 0.74440 0.53560 0.93364 0.89362 0.81430 0.16074 0.02227 0.29050 1.17434 0.81414 0.76449 0.30521 0.91626 0.74753 0.90418 -0.04905 -0.10329 0.22135 1.17443 0.81414 0.75591 0.53730 0.92000 0.92564 0.74990 -0.00227 0.06934 0.24313 1.17435 0.81431 0.74907 0.68968 0.69341 0.97183 0.96910 0.05722 0.22678 0.18506 1.17453 0.81370 0.78371 0.28554 0.94053 0.80886 0.79955 0.14800 0.24499 0.20053 0.50665 0.19808 0.51031 0.22744 0.51444 0.24271 0.51463 0.25411 0.51109 0.26181 0.51109 0.26181 0.51240 0.23732 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C C C H H H H H H H -0.249762 -0.258860 -0.016648 0.162659 0.205284 0.210539 -0.417875 -0.374536 -0.383505 0.304835 -0.187496 -0.530809 -0.199939 0.295274 0.262250 0.242853 0.231262 0.227099 0.227099 0.250275 0.00000 2.88363084e+00 -8.64917348e-03 -2.48133138e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.3295 -0.0220 -0.0001 7.3295 -80.9850 -67.1420 -77.1196 5.1883 0.0006 0.0000 -5.9028 7.9402 -2.0374 5.1883 0.0006 0.0000 164.9546 -9.4911 -0.0028 13.6411 -2.8896 -0.0028 -11.6147 2.9250 -0.0008 0.0007 -2976.7299 -795.3893 -86.5483 205.6424 0.0137 13.3202 -0.0026 0.0000 -0.0040 -540.4586 -452.6654 -180.0040 -0.0026 0.0008 9.9678 0 -589.6618869 3.846E-9 2.787E-4 -4.3886125,5.903356,-1.5147435,3.8573384,0.0004318,0.0000347 C01 [X(C10H7N1O2)] 2.8836308 -0.0086492 -0.0000248 @ -0.000216636 0.000588737 -0.000003034 -0.000068049 -0.000128666 0.000000089 0.001050583 -0.000237471 -0.000004160 -0.000123103 0.000187721 0.000001618 0.000132349 -0.000163911 0.000000172 0.000193704 -0.000218445 0.000000379 0.000007220 0.000224199 -0.000003290 -0.000101238 -0.000019492 0.000000250 0.000107140 0.000329506 -0.000000036 0.000178573 -0.000977913 0.000000683 -0.000005624 -0.000027802 0.000000188 0.000010174 -0.000125677 -0.000000066 -0.001187732 0.000528543 0.000007825 -0.000122688 -0.000013924 -0.000000393 0.000030754 -0.000014633 -0.000000038 0.000057276 0.000039613 -0.000000089 0.000001273 -0.000026784 -0.000000107 -0.000005560 0.000028692 0.000030903 -0.000005556 0.000028726 -0.000030889 0.000067139 -0.000001018 -0.000000007 166.11249999999995 AuxInfo=1/0/N:12,11,9,8,7,13,10,4,6,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1/rA:20OON1C3C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s1s7;s8s9;s2;s3s10;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000215270 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H7NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:12,11,9,8,7,13,10,4,6,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1/rA:20OON1C3C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s1s7;s8s9;s2;s3s10;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14207.inp" -scrdir="/scratch/" chk=000215270-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 000215270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 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 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 (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| 0.001184 0.000281 0.009431 0.002237 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.980362e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 698.5064054003 144 340 144 45 45 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:12,11,9,8,7,13,10,4,6,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1/rA:20OON1C3C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s1s7;s8s9;s2;s3s10;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.700191 0.000000 3.514267 6.708207 0.000000 2.317065 2.388337 4.863641 0.000000 1.407218 3.695212 4.753491 1.423866 0.000000 3.648776 1.394859 6.245376 1.424349 2.452057 0.000000 2.324758 3.043268 3.684936 1.441507 2.303881 2.639293 0.000000 2.503339 4.294646 6.008831 2.500179 1.404061 2.903039 3.660229 0.000000 4.176313 2.500733 7.245613 2.435707 2.780732 1.412939 3.845596 2.486165 0.000000 1.432493 4.354348 2.614503 2.271809 2.259075 3.682739 1.388983 3.627509 4.631144 0.000000 3.723016 3.781066 7.131884 2.813977 2.379526 2.465677 4.221651 1.410073 1.425443 4.594090 0.000000 6.042835 1.468201 8.175263 3.733394 4.900966 2.449349 4.510626 5.202047 2.908085 5.807193 4.332819 0.000000 2.430480 5.605499 1.198053 3.673327 3.586457 5.066583 2.562471 4.883987 6.047682 1.416539 5.958339 7.073075 0.000000 3.372356 2.993482 3.915158 2.269233 3.359609 3.092692 1.086966 4.675080 4.454034 2.211883 5.073343 4.411248 2.982411 0.000000 2.815830 5.385944 6.265804 3.489457 2.188576 3.994869 4.486213 1.091862 3.484321 4.159617 2.198866 6.274279 5.238113 5.548082 0.000000 5.269691 2.795666 8.290005 3.437714 3.873418 2.183928 4.791869 3.456813 1.093419 5.679514 2.173411 2.610939 7.094055 5.267661 4.365164 0.000000 4.646126 4.666055 8.120371 3.908788 3.380807 3.443603 5.315101 2.164895 2.172156 5.629998 1.095122 4.970602 6.964807 6.165286 2.528617 2.471907 0.000000 6.331403 2.132259 8.650987 4.097564 5.121596 2.770533 5.002712 5.247541 2.894271 6.229306 4.256681 1.106693 7.529055 5.004329 6.277110 2.406429 4.762480 0.000000 6.331393 2.132259 8.650968 4.097556 5.121587 2.770528 5.002703 5.247530 2.894265 6.229304 4.256672 1.106694 7.529056 5.004321 6.277099 2.406425 4.762472 1.811501 0.000000 6.746448 2.049616 8.490015 4.437680 5.726168 3.322268 4.938748 6.179925 3.977539 6.305279 5.396264 1.099182 7.460436 4.595896 7.265085 3.705368 6.065818 1.805830 1.805830 0.000000 C10H7NO2 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 0 166.11249999999995 AuxInfo=1/0/N:12,11,9,8,7,13,10,4,6,5,3,2,1/CRV:2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1/rA:20OON1C3C3C3C3C3C3C3C3CC2HHHHHHH/rB:;;;s1s4;s2s4;s4;s5;s6;s1s7;s8s9;s2;s3s10;s7;s8;s9;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 1.5706316 0.5161082 0.3894505 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= 4278 NPrTT= 22449 LenC2= 3970 LenP2D= 14050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 5.26D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -589.512132437626 -589.558750565797 -0.046618128171 -589.587437813491 -0.028687247695 -589.323863915238 0.263573898254 -589.639938790062 -0.316074874824 -589.660879115929 -0.020940325868 -589.661728218638 -0.000849102709 -589.661792120852 -0.000063902214 -589.661809787111 -0.000017666259 -589.661811998279 -0.000002211168 -589.661890732694 -0.000078734415 -589.661890555445 0.000000177249 -589.661890920618 -0.000000365173 -589.661890943424 -0.000000022806 -589.661890974825 -0.000000031401 -589.661890977945 -0.000000003120 -589.661890978457 -0.000000000513 -589.661890978483 -0.000000000025 -589.661890978475 0.000000000008 -589.661890978 19 5.868319002666e+02 -2.771576105126e+03 8.965759084808e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 939524096 MDV= 884939315 LenX= 884939315 LenY= 884918138 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.07D-15 1.59D-09 XBig12= 6.76D+02 1.94D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.07D-15 1.59D-09 XBig12= 2.90D+02 4.48D+00. 60 vectors produced by pass 2 Test12= 7.07D-15 1.59D-09 XBig12= 2.34D+00 2.40D-01. 60 vectors produced by pass 3 Test12= 7.07D-15 1.59D-09 XBig12= 1.37D-03 7.18D-03. 49 vectors produced by pass 4 Test12= 7.07D-15 1.59D-09 XBig12= 8.46D-07 1.74D-04. 13 vectors produced by pass 5 Test12= 7.07D-15 1.59D-09 XBig12= 8.44D-11 1.01D-06. 2 vectors produced by pass 6 Test12= 7.07D-15 1.59D-09 XBig12= 5.58D-15 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 304 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.296 -13.901 126.227 0.001 -0.001 51.724 445.100 -27.379 262.391 0.004 -0.003 76.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT698.500S 2017-11-24T03:40:49.000+01:00 -18.84708 -18.81622 -14.02987 -10.00506 -9.99190 -9.98430 -9.96839 -9.96312 -9.94240 -9.93874 -9.93233 -9.92548 -9.92543 -1.03482 -0.99227 -0.84669 -0.80189 -0.75875 -0.71060 -0.70251 -0.65830 -0.61520 -0.57438 -0.55048 -0.51723 -0.49237 -0.46577 -0.45292 -0.43421 -0.43155 -0.42072 -0.39845 -0.38978 -0.36226 -0.36067 -0.35288 -0.33581 -0.32782 -0.31374 -0.31189 -0.30241 -0.29406 -0.26922 -0.23302 -0.20524 -0.09564 -0.04734 -0.04121 -0.02831 0.02215 0.06028 0.07016 0.07506 0.08780 0.09579 0.09895 0.12014 0.12834 0.14117 0.15049 0.15304 0.15931 0.18657 0.19775 0.20189 0.21334 0.21393 0.23751 0.24135 0.24753 0.26863 0.27592 0.27715 0.29446 0.30224 0.31774 0.32778 0.32839 0.33703 0.35273 0.35724 0.36077 0.37157 0.38352 0.38569 0.39166 0.40292 0.41413 0.41858 0.43596 0.45810 0.48351 0.48835 0.51507 0.51739 0.55328 0.56525 0.58747 0.61421 0.61986 0.62801 0.66401 0.68778 0.69627 0.73145 0.74178 0.77939 0.78359 0.81421 0.84222 0.86361 0.89444 0.91723 0.93064 0.95462 1.00619 1.01761 1.02902 1.03208 1.05236 1.09363 1.10392 1.15182 1.17771 1.18948 1.29373 1.32208 1.35880 1.42022 1.73729 1.77022 22.23569 22.40660 22.49224 22.51948 22.55572 22.59747 22.63636 22.65820 22.71443 22.76438 31.47919 41.50919 41.53560 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 O O N C C C C C C C C C C H H H H H H H -0.249742 -0.258847 -0.016653 0.162670 0.205207 0.210486 -0.417864 -0.374516 -0.383480 0.304823 -0.187481 -0.530785 -0.199938 0.295274 0.262251 0.242863 0.231265 0.227096 0.227096 0.250275 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.249742 -0.258847 -0.016653 0.162670 0.205207 0.210486 -0.122590 -0.112265 -0.140617 0.304823 0.043783 0.173683 -0.199938 0.00000 -2.88209704e+00 9.36835125e-02 -2.43193864e-05 2.05295889e+02 -1.39011769e+01 1.26226849e+02 7.24432744e-04 -8.64467988e-04 5.17238995e+01 -2.5287 -0.0007 0.0007 0.0008 7.4764 12.1449 81.8585 108.1149 116.7030 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 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