Gaussian 09 GINC-KIMIK2030 CBGUSER 000136067 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.099 0 1 AuxInfo=1/0/N:5,6,9,10,8,7,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:16N2N2C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s3;s1s3;s2s4;s1s5;s2s6;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10086.inp" -scrdir="/scratch/" chk=000136067.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000136067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 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 1.0078250 2 2 0 0 0 0 0 0 0 0 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 (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 2 3 3 3 4 4 5 5 6 6 7 8 9 10 7 9 8 10 4 6 7 5 8 9 11 10 12 13 14 15 16 1.3528 1.3512 1.3529 1.3512 1.4051 1.4 1.3965 1.4 1.3963 1.386 1.0853 1.386 1.0853 1.0865 1.0866 1.0852 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 6 3 3 5 4 4 9 3 3 10 1 1 3 2 2 4 1 1 5 2 2 6 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 10 6 7 7 5 8 8 9 11 11 10 12 12 3 13 13 4 14 14 5 15 15 6 16 16 116.496 116.4902 119.4971 117.3088 123.1941 119.4971 117.307 123.1959 118.0944 121.6124 120.2931 118.0944 121.6124 120.2931 124.3703 114.3805 121.2492 124.3779 114.3751 121.2469 124.2333 115.101 120.6657 124.2333 115.101 120.6657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 10 10 8 8 6 6 7 7 4 4 7 7 4 4 6 6 3 3 8 8 3 3 5 5 4 4 11 11 3 3 12 12 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 9 9 8 8 10 10 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 3 13 5 15 4 14 6 16 5 8 5 8 10 12 10 12 1 13 1 13 9 11 9 11 2 14 2 14 1 15 1 15 2 16 2 16 0.0 180.0 0.0 180.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 179.9938 180.0 -0.0062 0.0 180.0 180.0 0.0 0.0 -179.9938 180.0 0.0062 0.0 180.0 180.0 0.0 0.0 180.0 179.9939 -0.0061 0.0 180.0 -179.9939 0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 2628 NPrTT= 13758 LenC2= 2554 LenP2D= 9671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 9.43D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02076 0.02093 0.02101 0.02173 0.02181 0.02186 0.02190 0.02193 0.02200 0.02288 0.02290 0.02301 0.02305 0.12928 0.16000 0.16000 0.16000 0.16020 0.16422 0.22242 0.22325 0.23237 0.23955 0.24764 0.26653 0.34302 0.35220 0.35361 0.35369 0.35422 0.35532 0.36475 0.41463 0.42515 0.43714 0.45225 0.47334 0.48440 0.48809 0.52705 0.53931 0.57621 RFO step: Lambda=-9.52777141D-07. 1 2 0.00031095 0.00000013 0.00000010 0.00000002 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 2.54400 2.62320 2.54400 2.62319 2.73073 2.70435 2.71680 2.70435 2.71680 2.63993 2.07025 2.63993 2.07025 2.07447 2.07447 2.06899 2.06899 2.05482 2.05482 2.06189 2.05421 2.16708 2.06189 2.05422 2.16708 2.07782 2.10030 2.10506 2.07782 2.10031 2.10506 2.16009 2.03248 2.09062 2.16008 2.03248 2.09063 2.15754 2.00928 2.11636 2.15754 2.00928 2.11636 0.00000 -3.14159 0.00000 3.14159 0.00000 3.14159 0.00000 -3.14159 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 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00005 0.00015 0.00005 0.00015 -0.00050 -0.00004 0.00006 -0.00004 0.00006 0.00009 -0.00008 0.00009 -0.00008 -0.00001 0.00000 -0.00002 -0.00002 -0.00007 -0.00007 0.00013 0.00004 -0.00017 0.00013 0.00004 -0.00017 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00008 -0.00006 -0.00008 0.00015 -0.00006 -0.00008 0.00015 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 -0.00011 0.00012 -0.00011 0.00012 -0.00007 0.00001 0.00004 0.00001 0.00004 -0.00011 0.00001 -0.00011 0.00001 0.00002 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00003 0.00002 0.00014 -0.00016 0.00002 0.00014 -0.00016 -0.00004 -0.00005 0.00009 -0.00004 -0.00005 0.00009 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 0.00008 0.00035 0.00008 0.00035 -0.00123 -0.00008 0.00014 -0.00009 0.00014 0.00023 -0.00022 0.00023 -0.00022 -0.00001 -0.00001 -0.00006 -0.00006 -0.00013 -0.00013 0.00041 0.00006 -0.00047 0.00041 0.00006 -0.00047 -0.00018 -0.00004 0.00023 -0.00018 -0.00005 0.00023 -0.00002 -0.00050 0.00053 -0.00002 -0.00050 0.00052 -0.00014 -0.00068 0.00082 -0.00014 -0.00068 0.00082 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 -0.00003 0.00047 -0.00003 0.00048 -0.00130 -0.00008 0.00018 -0.00008 0.00018 0.00012 -0.00021 0.00012 -0.00021 0.00000 0.00001 -0.00009 -0.00009 -0.00012 -0.00012 0.00043 0.00003 -0.00047 0.00043 0.00003 -0.00047 -0.00016 -0.00009 0.00025 -0.00016 -0.00010 0.00026 -0.00001 -0.00036 0.00037 0.00000 -0.00036 0.00037 -0.00018 -0.00073 0.00091 -0.00018 -0.00073 0.00091 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 2.54398 2.62367 2.54398 2.62367 2.72943 2.70427 2.71699 2.70428 2.71699 2.64005 2.07004 2.64006 2.07004 2.07447 2.07447 2.06890 2.06890 2.05469 2.05470 2.06232 2.05425 2.16661 2.06232 2.05425 2.16661 2.07766 2.10021 2.10531 2.07766 2.10021 2.10531 2.16008 2.03212 2.09099 2.16008 2.03212 2.09099 2.15737 2.00855 2.11727 2.15737 2.00856 2.11726 0.00000 -3.14159 0.00000 -3.14159 0.00000 3.14159 0.00000 3.14159 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 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000498 0.000083 0.001157 0.000311 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.676045e-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 2 3 3 3 4 4 5 5 6 6 7 8 9 10 7 9 8 10 4 6 7 5 8 9 11 10 12 13 14 15 16 1.3462 1.3881 1.3462 1.3881 1.445 1.4311 1.4377 1.4311 1.4377 1.397 1.0955 1.397 1.0955 1.0978 1.0978 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 8 4 4 6 3 3 5 4 4 9 3 3 10 1 1 3 2 2 4 1 1 5 2 2 6 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 10 6 7 7 5 8 8 9 11 11 10 12 12 3 13 13 4 14 14 5 15 15 6 16 16 117.7323 117.7325 118.1376 117.6978 124.1646 118.1375 117.6979 124.1645 119.0504 120.3385 120.611 119.0504 120.3387 120.6109 123.7638 116.4525 119.7837 123.7636 116.4524 119.784 123.618 115.1234 121.2585 123.6181 115.1235 121.2584 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 9 9 7 7 10 10 8 8 6 6 7 7 4 4 7 7 4 4 6 6 3 3 8 8 3 3 5 5 4 4 11 11 3 3 12 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 7 7 9 9 8 8 10 10 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 3 13 5 15 4 14 6 16 5 8 5 8 10 12 10 12 1 13 1 13 9 11 9 11 2 14 2 14 1 15 1 15 2 16 2 -0.0001 -180.0 0.0001 -180.0 0.0001 180.0 -0.0001 180.0 180.0 0.0 0.0 180.0 0.0 -179.9999 -180.0001 0.0 0.0 -180.0001 180.0 -0.0001 0.0 179.9999 180.0001 0.0 0.0 180.0001 -180.0 0.0001 -0.0001 180.0 -180.0 0.0001 0.0001 -180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.099 AuxInfo=1/0/N:5,6,9,10,8,7,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:16N2N2C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s3;s1s3;s2s4;s1s5;s2s6;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 5.061752 0.000000 2.431728 2.807944 0.000000 2.807944 2.431728 1.405123 0.000000 2.419489 3.714983 2.423129 1.399998 0.000000 3.714983 2.419489 1.399998 2.423129 3.699828 0.000000 1.352827 4.203384 1.396469 2.392691 2.735226 2.459841 0.000000 4.203249 1.352865 2.392553 1.396335 2.459744 2.735124 3.657156 0.000000 1.351173 4.820713 2.744578 2.389300 1.386048 4.144577 2.299302 3.695205 0.000000 4.820713 1.351173 2.389300 2.744578 4.144577 1.386048 3.695321 2.299264 4.950612 0.000000 3.387528 4.095010 3.419095 2.175030 1.085304 4.593502 3.819741 2.744268 2.148630 4.803275 0.000000 4.095010 3.387528 2.175030 3.419095 4.593502 1.085304 2.744316 3.819640 4.803275 2.148630 5.555858 0.000000 2.055225 4.881558 2.169016 3.394915 3.820249 2.737327 1.086451 4.555124 3.258001 4.108845 4.903913 2.574551 0.000000 4.881481 2.055278 3.394875 2.168954 2.737234 3.820245 4.555206 1.086551 4.108754 3.258032 2.574451 4.903910 5.521345 0.000000 2.060945 5.804645 3.829029 3.384738 2.152493 5.228945 3.262518 4.601485 1.085237 6.017248 2.487006 5.863387 4.110065 4.845621 0.000000 5.804645 2.060945 3.384738 3.829029 5.228945 2.152493 4.601588 3.262505 6.017248 1.085237 5.863387 2.487006 4.845718 4.110114 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15979 0.83029 0.89557 0.73630 1.12025 0.99526 0.80602 0.18864 -0.02819 0.27966 1.15979 0.83029 0.89558 0.73635 1.12020 0.99526 0.80602 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-112.4496 0.0007 2.5450 0.0029 0.0005 -0.0009 -264.7060 -209.0067 -99.6036 0.0004 -0.0016 5.7782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:5,6,9,10,8,7,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:16N2N2C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s3;s1s3;s2s4;s1s5;s2s6;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 5.133738 0.000000 2.455716 2.862021 0.000000 2.862023 2.455714 1.445039 0.000000 2.454755 3.773903 2.467104 1.431083 0.000000 3.773903 2.454754 1.431081 2.467103 3.765774 0.000000 1.346227 4.298190 1.437671 2.467044 2.788186 2.534891 0.000000 4.298192 1.346228 2.467045 1.437671 2.534892 2.788188 3.770713 0.000000 1.388137 4.892821 2.791402 2.437444 1.396992 4.222312 2.340612 3.784132 0.000000 4.892821 1.388134 2.437443 2.791400 4.222312 1.396993 3.784132 2.340613 5.037655 0.000000 3.438303 4.144640 3.469066 2.198178 1.095528 4.659686 3.883009 2.802446 2.170344 4.878618 0.000000 4.144643 3.438301 2.198179 3.469066 4.659688 1.095528 2.802449 3.883011 4.878621 2.170344 5.625360 0.000000 2.081833 4.966809 2.199970 3.468399 3.885533 2.796202 1.097762 4.661508 3.323717 4.179412 4.979927 2.616919 0.000000 4.966813 2.081832 3.468401 2.199972 2.796207 3.885533 4.661509 1.097760 4.179415 3.323715 2.616920 4.979927 5.625940 0.000000 2.101473 5.888026 3.884963 3.443623 2.176612 5.316040 3.303413 4.701488 1.094863 6.115362 2.522977 5.946793 4.177665 4.927489 0.000000 5.888026 2.101471 3.443621 3.884961 5.316040 2.176613 4.701488 3.303414 6.115362 1.094863 5.946790 2.522975 4.927485 4.177662 7.198249 0.000000 3.1851081 1.2059930 0.8747733 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= 111 111 111 111 111 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 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= 2628 NPrTT= 13758 LenC2= 2552 LenP2D= 9613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 9.63D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -417.290249859064 -417.324107578098 -0.033857719034 -417.364469080627 -0.040361502529 -417.369597484616 -0.005128403989 -417.373745681632 -0.004148197016 -417.373845718827 -0.000100037195 -417.373851367734 -0.000005648907 -417.373853891696 -0.000002523962 -417.373712801897 0.000141089798 -417.373713007512 -0.000000205615 -417.373712989040 0.000000018472 -417.373713032519 -0.000000043479 -417.373713033727 -0.000000001208 -417.373713033794 -0.000000000066 -417.373713033816 -0.000000000022 -417.373713033819 -0.000000000004 -417.373713034 16 4.160712267073e+02 -1.901336186698e+03 6.023733421346e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21041201. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.88135387e-05 1.03661134e-04 6.99851313e-10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.004770250 0.026786239 0.000001494 0.004802618 -0.026776197 -0.000001494 0.002663135 0.013161639 0.000000697 -0.002583245 -0.013090779 -0.000000698 0.013327737 -0.008899227 -0.000006728 -0.013310222 0.008899732 0.000006728 0.033322208 0.014548727 0.000000644 -0.033443006 -0.014689871 -0.000000643 0.010709578 -0.023079436 0.000000548 -0.010723128 0.023072707 -0.000000548 -0.001122372 -0.006184161 0.000004208 0.001121945 0.006184029 -0.000004208 -0.002185345 0.007793403 -0.000000458 0.002190475 -0.007727190 0.000000458 0.006331670 -0.004271631 -0.000000632 -0.006331799 0.004272015 0.000000632 0.033443006 0.011751329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -417.382762762736 -417.382788810946 -0.000026048210 -417.382785656005 0.000003154941 -417.382789895336 -0.000004239331 -417.382789991030 -0.000000095695 -417.382790002319 -0.000000011289 -417.382790003868 -0.000000001549 -417.382790003996 -0.000000000127 -417.382790004000 -0.000000000004 -417.382790004 9 4.153686032822e+02 -1.884584980699e+03 5.944587935229e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21040143. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -14.016747 -14.016746 -9.956168 -9.956150 -9.950513 -9.950504 -9.948272 -9.948053 -9.935413 -9.935400 -0.886536 -0.873640 -0.762573 -0.738135 -0.692656 -0.618468 -0.598510 -0.575460 -0.496560 -0.490379 -0.467658 -0.430481 -0.409727 -0.406747 -0.392806 -0.390993 -0.371472 -0.346755 -0.326593 -0.289370 -0.274406 -0.230661 -0.224022 -0.210687 -0.108407 -0.078750 -0.038826 0.011346 0.090837 0.099853 0.104664 0.120923 0.123823 0.126300 0.139598 0.150108 0.155197 0.203170 0.207066 0.216128 0.238201 0.251552 0.257007 0.266670 0.276111 0.282814 0.289265 0.304156 0.331565 0.332303 0.353361 0.356159 0.367269 0.377525 0.383428 0.391603 0.393738 0.403688 0.405059 0.413987 0.450194 0.484593 0.494118 0.503492 0.527047 0.573231 0.576981 0.622282 0.624284 0.626026 0.631045 0.703178 0.720357 0.721872 0.731499 0.829315 0.846061 0.882099 0.936554 0.938981 0.949844 0.973373 0.999613 1.096383 1.139396 1.155335 1.194582 1.233246 1.292054 1.352119 1.452238 1.465496 22.267599 22.466728 22.503536 22.577916 22.615473 22.637649 22.677460 22.718062 31.497163 31.498055 22.046643 22.046645 15.953361 15.955288 15.955388 15.956376 15.953869 15.952598 15.953244 15.954619 1.781549 1.895790 1.801486 1.639132 1.711307 1.714515 1.652561 1.444098 1.489228 1.163583 1.526739 1.276141 1.488624 1.277947 1.446431 1.006095 1.361786 1.243100 1.463327 1.121910 1.405188 1.252332 1.921183 1.872221 1.582104 1.587913 1.497430 1.883455 1.145453 1.816574 1.387898 1.378768 1.382312 1.264884 1.196392 1.641980 1.297413 0.927662 1.432651 1.290165 1.275266 1.908366 0.815724 1.000661 1.455692 1.302448 1.851710 1.808904 2.011301 1.372203 1.321990 2.224072 1.505817 1.451897 2.842621 1.422252 2.362242 1.460108 2.212189 2.897644 2.386506 1.579412 2.519397 2.439577 2.416225 2.565119 1.733041 2.066813 2.607118 3.438384 2.013698 2.567019 2.272845 1.874628 1.901004 2.660331 2.647851 2.644170 2.736217 2.596465 2.974047 2.989826 2.919432 2.763907 2.700450 2.802634 3.167858 2.764592 2.903274 2.732026 3.637279 3.675558 57.410649 57.400539 57.406175 57.404042 57.400296 57.405495 57.394206 57.382507 80.069790 80.068907 4.153686032822D+02 PT257.800S 2017-07-10T22:08:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C C C H H H H H H 0.016422 0.016413 0.373287 0.373447 -0.311736 -0.311723 -0.483133 -0.483178 -0.355187 -0.355198 0.247133 0.247130 0.261411 0.261360 0.251775 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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 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 -14.01675 -14.01675 -9.95617 -9.95615 -9.95051 -9.95050 -9.94827 -9.94805 -9.93541 -9.93540 -0.88654 -0.87364 -0.76257 -0.73814 -0.69266 -0.61847 -0.59851 -0.57546 -0.49656 -0.49038 -0.46766 -0.43048 -0.40973 -0.40675 -0.39281 -0.39099 -0.37147 -0.34675 -0.32659 -0.28937 -0.27441 -0.23066 -0.22402 -0.21069 -0.10841 -0.07875 -0.03883 0.01135 0.09084 0.09985 0.10466 0.12092 0.12382 0.12630 0.13960 0.15011 0.15520 0.20317 0.20707 0.21613 0.23820 0.25155 0.25701 0.26667 0.27611 0.28281 0.28926 0.30416 0.33156 0.33230 0.35336 0.35616 0.36727 0.37752 0.38343 0.39160 0.39374 0.40369 0.40506 0.41399 0.45019 0.48459 0.49412 0.50349 0.52705 0.57323 0.57698 0.62228 0.62428 0.62603 0.63104 0.70318 0.72036 0.72187 0.73150 0.82932 0.84606 0.88210 0.93655 0.93898 0.94984 0.97337 0.99961 1.09638 1.13940 1.15533 1.19458 1.23325 1.29205 1.35212 1.45224 1.46550 22.26760 22.46673 22.50354 22.57792 22.61547 22.63765 22.67746 22.71806 31.49716 31.49805 0.59247 -0.02525 -0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.06712 -0.07601 0.05002 0.01092 0.00644 0.03834 0.02475 0.00790 -0.01911 0.00796 0.02537 0.01211 -0.00399 -0.01328 -0.01463 0.00000 0.00924 0.00000 0.00273 0.00000 0.00000 0.00000 -0.03969 0.03694 0.00000 0.00000 0.00000 0.00000 0.00239 0.00000 0.02956 0.02093 -0.02727 -0.00720 -0.02350 0.03927 0.02060 0.02540 0.03059 0.01524 0.00000 0.00327 -0.00235 -0.00135 0.00000 0.00000 -0.00190 -0.01305 0.00368 0.00000 -0.01683 0.00045 -0.00266 0.00000 0.00337 0.00000 0.01867 0.00000 -0.00691 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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 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15982 0.83029 0.89509 0.74833 1.12262 0.97868 0.80426 0.19244 -0.01463 0.28361 1.15982 0.83029 0.89509 0.74833 1.12262 0.97868 0.80426 0.19245 -0.01463 0.28361 1.17436 0.81387 0.75733 0.43158 0.92906 0.91735 0.76291 -0.10317 -0.24934 0.21579 1.17436 0.81387 0.75733 0.43158 0.92906 0.91735 0.76291 -0.10316 -0.24934 0.21579 1.17438 0.81401 0.75397 0.55248 0.91681 0.94738 0.75224 -0.02603 0.17574 0.24078 1.17438 0.81401 0.75397 0.55248 0.91681 0.94738 0.75224 -0.02603 0.17574 0.24078 1.17441 0.81404 0.76529 0.54022 0.88157 0.95677 0.74351 0.18350 0.18274 0.21675 1.17441 0.81404 0.76529 0.54022 0.88157 0.95677 0.74351 0.18349 0.18274 0.21675 1.17443 0.81420 0.76782 0.50073 0.96430 0.86141 0.75351 0.16723 0.09996 0.22664 1.17443 0.81420 0.76782 0.50073 0.96430 0.86142 0.75351 0.16723 0.09996 0.22664 0.51174 0.24895 0.51174 0.24895 0.51501 0.23105 0.51501 0.23105 0.51541 0.23681 0.51541 0.23681 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C C C H H H H H H -0.000510 -0.000510 0.350249 0.350247 -0.301745 -0.301746 -0.458795 -0.458795 -0.330230 -0.330231 0.239306 0.239306 0.253946 0.253947 0.247781 0.247781 0.00000 -1.60335822e-06 -1.88245954e-06 2.75510454e-10 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0000 0.0000 -67.7749 -48.1871 -60.6174 -9.9341 -0.0001 0.0002 -8.9151 10.6727 -1.7576 -9.9341 -0.0001 0.0002 -0.0026 -0.0010 0.0000 -0.0008 -0.0007 0.0000 -0.0008 -0.0004 0.0000 0.0000 -1257.9232 -422.9349 -64.9231 -121.6221 0.0000 2.1385 -0.0015 0.0017 -0.0032 -272.7643 -217.2869 -103.5204 -0.0004 0.0003 5.7082 0 -417.38279 5.789E-9 1.795E-4 -6.628164,7.934896,-1.3067321,-7.3857924,-0.0000821,0.0001352 C01 [X(C8H6N2)] -0.0000016 -0.0000019 0. @ 0.000112755 0.000179884 0.000000163 -0.000112745 -0.000181815 -0.000000163 -0.000179665 -0.000712788 0.000000059 0.000180492 0.000711532 -0.000000059 -0.000178371 -0.000175715 0.000000187 0.000176836 0.000175779 -0.000000186 -0.000148012 0.000106097 -0.000000160 0.000147534 -0.000103701 0.000000161 0.000033956 -0.000255857 -0.000000275 -0.000033321 0.000257512 0.000000275 -0.000017880 0.000080686 -0.000000039 0.000018122 -0.000080668 0.000000039 0.000078901 -0.000009631 0.000000048 -0.000078585 0.000008718 -0.000000048 0.000030283 0.000111016 0.000000067 -0.000030299 -0.000111049 -0.000000067 124.099 AuxInfo=1/0/N:5,6,9,10,8,7,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:16N2N2C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s3;s1s3;s2s4;s1s5;s2s6;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000136067 EM64L-G09RevD.01 10-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H6N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 124.099 0 1 AuxInfo=1/0/N:5,6,9,10,8,7,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:16N2N2C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s3;s1s3;s2s4;s1s5;s2s6;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31567.inp" -scrdir="/scratch/" chk=000136067-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 000136067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 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 1.0078250 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000683 0.000172 0.001442 0.000504 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.166309e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 457.3747983576 112 264 112 34 34 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 0 124.099 AuxInfo=1/0/N:5,6,9,10,8,7,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:16N2N2C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s3;s1s3;s2s4;s1s5;s2s6;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 5.133739 0.000000 2.455716 2.862021 0.000000 2.862023 2.455714 1.445039 0.000000 2.454755 3.773903 2.467104 1.431082 0.000000 3.773903 2.454754 1.431080 2.467102 3.765773 0.000000 1.346227 4.298190 1.437671 2.467043 2.788185 2.534891 0.000000 4.298192 1.346229 2.467046 1.437671 2.534891 2.788188 3.770713 0.000000 1.388137 4.892821 2.791402 2.437444 1.396992 4.222312 2.340612 3.784131 0.000000 4.892821 1.388134 2.437442 2.791399 4.222311 1.396993 3.784131 2.340612 5.037654 0.000000 3.438303 4.144641 3.469066 2.198178 1.095528 4.659686 3.883008 2.802445 2.170344 4.878617 0.000000 4.144643 3.438301 2.198178 3.469066 4.659687 1.095528 2.802449 3.883011 4.878621 2.170344 5.625360 0.000000 2.081833 4.966810 2.199970 3.468399 3.885533 2.796203 1.097763 4.661508 3.323717 4.179412 4.979927 2.616919 0.000000 4.966813 2.081832 3.468401 2.199972 2.796206 3.885533 4.661508 1.097760 4.179415 3.323714 2.616920 4.979927 5.625941 0.000000 2.101473 5.888026 3.884964 3.443623 2.176613 5.316040 3.303413 4.701488 1.094863 6.115362 2.522977 5.946793 4.177665 4.927489 0.000000 5.888026 2.101471 3.443621 3.884961 5.316039 2.176613 4.701488 3.303414 6.115362 1.094863 5.946790 2.522975 4.927485 4.177662 7.198250 0.000000 C8H6N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.099 AuxInfo=1/0/N:5,6,9,10,8,7,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2/rA:16N2N2C3C3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s3;s1s3;s2s4;s1s5;s2s6;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;; 3.1851083 1.2059931 0.8747734 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= 2628 NPrTT= 13758 LenC2= 2552 LenP2D= 9613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 9.63D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -417.309373590999 -417.337923808542 -0.028550217543 -417.372160741783 -0.034236933241 -417.321418871898 0.050741869885 -417.377922990288 -0.056504118389 -417.382903952180 -0.004980961892 -417.382916193922 -0.000012241742 -417.382918040316 -0.000001846394 -417.382800366907 0.000117673409 -417.382800568446 -0.000000201539 -417.382800555041 0.000000013405 -417.382800575547 -0.000000020505 -417.382800576166 -0.000000000619 -417.382800576251 -0.000000000085 -417.382800576261 -0.000000000010 -417.382800576265 -0.000000000004 -417.382800576 16 4.153685628024e+02 -1.884584940359e+03 5.944587786224e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21040327. IVT= 57742 IEndB= 57742 NGot= 939524096 MDV= 919441399 LenX= 919441399 LenY= 919428414 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= 6328 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21034112. 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= 6328 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= 5.20D-15 1.96D-09 XBig12= 4.03D+02 1.44D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.20D-15 1.96D-09 XBig12= 1.17D+02 2.11D+00. 48 vectors produced by pass 2 Test12= 5.20D-15 1.96D-09 XBig12= 1.03D+00 1.39D-01. 48 vectors produced by pass 3 Test12= 5.20D-15 1.96D-09 XBig12= 1.37D-03 5.29D-03. 37 vectors produced by pass 4 Test12= 5.20D-15 1.96D-09 XBig12= 2.85D-07 7.67D-05. 11 vectors produced by pass 5 Test12= 5.20D-15 1.96D-09 XBig12= 8.35D-12 4.64D-07. 2 vectors produced by pass 6 Test12= 5.20D-15 1.96D-09 XBig12= 9.04D-16 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.57D-15 Solved reduced A of dimension 242 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.132 -4.596 104.744 0.000 -0.001 38.826 312.917 -1.530 239.670 0.001 -0.002 57.197 (Enter /mnt/data/applications/G09/g09/l716.exe) PT378.900S 2017-07-10T22:10:49.000+02:00 -14.01675 -14.01675 -9.95617 -9.95615 -9.95051 -9.95051 -9.94827 -9.94805 -9.93541 -9.93540 -0.88654 -0.87364 -0.76257 -0.73814 -0.69265 -0.61847 -0.59851 -0.57546 -0.49656 -0.49038 -0.46766 -0.43048 -0.40973 -0.40675 -0.39281 -0.39099 -0.37147 -0.34675 -0.32659 -0.28937 -0.27441 -0.23066 -0.22402 -0.21069 -0.10841 -0.07875 -0.03883 0.01135 0.09084 0.09985 0.10467 0.12092 0.12383 0.12630 0.13960 0.15011 0.15520 0.20317 0.20707 0.21613 0.23820 0.25155 0.25701 0.26667 0.27611 0.28281 0.28927 0.30416 0.33156 0.33230 0.35336 0.35615 0.36726 0.37753 0.38343 0.39161 0.39374 0.40369 0.40506 0.41399 0.45019 0.48459 0.49411 0.50349 0.52705 0.57323 0.57698 0.62228 0.62429 0.62603 0.63105 0.70316 0.72037 0.72188 0.73150 0.82931 0.84607 0.88210 0.93655 0.93898 0.94985 0.97337 0.99961 1.09638 1.13940 1.15533 1.19458 1.23325 1.29205 1.35212 1.45224 1.46550 22.26760 22.46673 22.50354 22.57792 22.61547 22.63765 22.67746 22.71806 31.49716 31.49805 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N C C C C C C C C H H H H H H -0.000522 -0.000522 0.350231 0.350229 -0.301749 -0.301750 -0.458774 -0.458774 -0.330220 -0.330220 0.239307 0.239307 0.253949 0.253951 0.247779 0.247779 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 N N C C C C C C C C -0.000522 -0.000522 0.350231 0.350229 -0.062442 -0.062443 -0.204825 -0.204823 -0.082441 -0.082441 0.00000 1.62099163e-06 2.36170937e-06 -3.15062438e-11 1.37131650e+02 -4.59625599e+00 1.04743888e+02 3.17536061e-04 -8.74951536e-04 3.88260279e+01 -11.6382 -0.0009 -0.0003 0.0006 3.2061 7.2232 166.9772 180.2586 344.9304 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 166.9772 180.2586 344.9304 348.5130 467.6934 475.8996 486.3427 530.8802 649.5247 665.5214 777.5558 784.2680 791.7856 806.5924 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