Gaussian 09 GINC-KIMIK2123 CBGUSER 000028532 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.0938 0 1 AuxInfo=1/0/N:10,11,9,12,8,6,7,5,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:17O1O1NNN1C3C3C3C3C3C3C2HHHHH/rB:;s1s2;;;s3;s4;s7;s6s8;s6;s7s10;s5s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3179.inp" -scrdir="/scratch/" chk=000028532.chk nprocshared=8 mem=31GB #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 000028532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 2 2 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 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 2 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 3 3 6 7 16 17 12 9 10 8 11 9 12 13 11 14 15 1.2548 1.2548 1.42 1.4137 1.0117 1.0106 1.1588 1.3949 1.3949 1.3949 1.3949 1.3949 1.4321 1.0885 1.3949 1.087 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 7 7 16 3 3 9 4 4 8 7 7 9 6 6 8 6 6 11 7 7 10 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 6 6 16 17 17 9 10 10 8 11 11 9 12 12 8 13 13 11 14 14 10 15 15 122.0291 118.9812 118.9897 119.6829 120.8745 119.4425 120.0318 119.9711 119.997 121.2205 118.7778 120.0017 119.997 121.253 118.75 120.0012 121.084 118.9147 120.007 122.0194 117.9736 119.9959 120.7653 119.2387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 5 5 12 12 8 8 17 17 -1 -2 180.0032 estimate D2E/DX2|estimate D2E/DX2 180.0019 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 1 1 2 2 16 16 17 17 3 3 10 10 3 3 9 9 4 4 11 11 4 4 8 8 7 7 12 12 6 6 14 14 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 11 11 11 11 9 10 9 10 8 11 8 11 8 13 8 13 11 14 11 14 9 12 9 12 10 15 10 15 6 13 6 13 7 15 7 15 179.9576 -0.0003 -0.0581 179.984 179.963 -0.0368 0.0495 -179.9504 -179.9484 0.0326 0.0095 179.9905 179.9627 -0.0425 0.0047 179.9996 -179.9951 0.0001 0.0047 180.0 -179.9906 -0.0017 0.0095 179.9985 -0.0142 -179.9957 179.9904 0.009 -0.0142 179.9966 179.9907 0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 102 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 17 17 17 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= 3403 NPrTT= 18033 LenC2= 3173 LenP2D= 11538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.75D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01427 0.01510 0.01510 0.01667 0.01926 0.01965 0.02154 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.06655 0.09797 0.12530 0.15893 0.16001 0.16008 0.16051 0.20220 0.22310 0.23370 0.24710 0.24968 0.25001 0.25061 0.28815 0.34970 0.35092 0.35150 0.38781 0.40906 0.42376 0.42640 0.44719 0.44870 0.45685 0.45888 0.46457 0.46674 0.50061 0.75588 0.81434 1.20741 RFO step: Lambda=-1.16063940D-07. 1 2 0.00044812 0.00000034 0.00000030 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 2.44673 2.44565 2.77832 2.60164 1.92187 1.92709 2.26282 2.65854 2.68103 2.72912 2.70161 2.66791 2.71109 2.06539 2.64112 2.06581 2.06980 2.16354 2.05751 2.06213 2.10844 2.11061 2.06414 2.08156 2.08420 2.11742 2.10316 2.11349 2.06653 2.10224 2.06796 2.11298 2.08256 2.08869 2.11194 2.08708 2.07611 2.11999 2.11054 2.08028 2.09237 3.08880 3.14132 3.14138 -0.00021 0.00011 -3.14148 -3.14158 0.00000 0.00001 3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00001 0.00000 -3.14159 -0.00001 3.14158 3.14159 -0.00001 -0.00001 3.14158 3.14159 -0.00001 0.00000 -0.00002 -0.00007 -0.00008 0.00001 0.00001 -0.00004 0.00005 0.00002 0.00008 0.00000 -0.00005 -0.00003 0.00002 0.00001 0.00002 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00009 0.00012 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00008 0.00005 -0.00001 0.00001 -0.00004 -0.00005 -0.00003 0.00015 -0.00002 -0.00012 -0.00001 -0.00003 -0.00006 -0.00002 0.00000 0.00005 -0.00001 -0.00004 0.00013 0.00004 -0.00017 -0.00005 -0.00008 0.00013 0.00003 -0.00003 0.00000 -0.00001 -0.00029 0.00031 -0.00005 0.00000 0.00005 -0.00007 -0.00012 0.00019 0.00001 -0.00014 0.00013 0.00010 0.00000 0.00016 0.00017 -0.00015 -0.00015 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00009 -0.00026 0.00003 0.00001 -0.00002 0.00014 0.00006 0.00011 0.00001 -0.00006 -0.00007 0.00008 0.00007 0.00006 0.00000 0.00006 -0.00007 0.00002 -0.00017 0.00002 0.00015 -0.00001 0.00012 -0.00012 -0.00009 0.00000 0.00009 -0.00011 -0.00023 0.00034 0.00013 -0.00014 0.00001 0.00006 0.00000 -0.00006 -0.00006 0.00007 -0.00001 -0.00016 0.00157 0.00003 0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00001 0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00018 -0.00021 0.00003 0.00002 -0.00006 0.00009 0.00003 0.00026 -0.00001 -0.00018 -0.00008 0.00005 0.00001 0.00004 0.00000 0.00011 -0.00008 -0.00003 -0.00004 0.00007 -0.00003 -0.00005 0.00004 0.00001 -0.00006 -0.00003 0.00009 -0.00012 -0.00052 0.00065 0.00008 -0.00014 0.00006 -0.00001 -0.00012 0.00013 -0.00004 -0.00007 0.00011 -0.00007 0.00156 0.00020 0.00020 -0.00015 -0.00015 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 2.44674 2.44562 2.77814 2.60143 1.92189 1.92711 2.26276 2.65863 2.68106 2.72938 2.70160 2.66773 2.71101 2.06544 2.64113 2.06585 2.06980 2.16365 2.05743 2.06210 2.10839 2.11068 2.06411 2.08151 2.08424 2.11744 2.10310 2.11347 2.06662 2.10212 2.06744 2.11363 2.08264 2.08854 2.11200 2.08706 2.07600 2.12012 2.11049 2.08021 2.09248 3.08873 3.14288 3.14158 -0.00001 -0.00004 3.14155 3.14158 0.00000 -0.00001 -3.14159 3.14158 0.00000 -0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00002 -0.00002 3.14157 3.14159 0.00000 0.00001 -3.14159 0.00002 -3.14159 -3.14156 0.00002 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000028 0.002223 0.000448 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.353532e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 4 5 6 6 7 7 8 8 9 10 10 11 3 3 6 7 16 17 12 9 10 8 11 9 12 13 11 14 15 1.2948 1.2942 1.4702 1.3767 1.017 1.0198 1.1974 1.4068 1.4187 1.4442 1.4296 1.4118 1.4346 1.093 1.3976 1.0932 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 2 7 7 16 3 3 9 4 4 8 7 7 9 6 6 8 6 6 11 7 7 10 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 6 6 16 17 17 9 10 10 8 11 11 9 12 12 8 13 13 11 14 14 10 15 15 123.9618 117.8868 118.1514 120.8045 120.9293 118.2662 119.2646 119.4159 121.3195 120.5021 121.0943 118.4036 120.4498 118.4854 121.0649 119.3217 119.6729 121.0053 119.5806 118.9526 121.4667 120.9248 119.1912 119.884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 5 12 8 17 -1 176.9751 -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 1 1 2 2 16 16 17 17 3 3 10 10 3 3 9 9 4 4 11 11 4 4 8 8 7 7 12 12 6 6 14 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 11 11 11 9 10 9 10 8 11 8 11 8 13 8 13 11 14 11 14 9 12 9 12 10 15 10 15 6 13 6 13 7 15 7 179.9877 -0.0122 0.0062 180.0064 180.0005 -0.0001 0.0005 -180.0001 180.0001 0.0003 -0.0001 -179.9998 -179.9997 0.0001 0.0005 -179.9998 179.9999 0.0 0.0005 180.0005 180.0005 0.0006 -0.0001 -179.9999 -0.0004 -180.0007 -180.0004 -0.0007 -0.0004 179.9995 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.0938 AuxInfo=1/0/N:10,11,9,12,8,6,7,5,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:17O1O1NNN1C3C3C3C3C3C3C2HHHHH/rB:;s1s2;;;s3;s4;s7;s6s8;s6;s7s10;s5s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.195266 0.000000 1.254834 1.254779 0.000000 6.321549 6.332956 5.623266 0.000000 7.053629 5.872471 5.895384 3.614734 0.000000 2.306036 2.306090 1.420021 4.203277 4.822068 0.000000 4.940911 4.941733 4.209805 1.413706 3.522607 2.789784 0.000000 4.721640 4.122622 3.714557 2.447199 2.590869 2.416032 1.394945 0.000000 3.570166 2.728472 2.438177 3.717979 3.483517 1.394855 2.416059 1.394921 0.000000 2.727084 3.569687 2.437438 3.698215 5.380257 1.394862 2.415917 2.789710 2.415929 0.000000 4.121211 4.721682 3.714064 2.417188 4.850389 2.416059 1.394855 2.416058 2.789807 1.394863 0.000000 5.984362 5.000408 4.870590 2.870736 1.158803 3.715344 2.463639 1.432066 2.432752 4.221550 3.735650 0.000000 3.931724 2.443821 2.684033 4.588887 3.430894 2.167530 3.395090 2.144500 1.088488 3.409592 3.878154 2.627519 0.000000 2.459467 3.945638 2.698284 4.549171 6.466989 2.176018 3.386919 3.876232 3.414188 1.087009 2.132992 5.308223 4.328717 0.000000 4.769497 5.676665 4.582176 2.649133 5.681437 3.396030 2.163048 3.406343 3.876858 2.146819 1.087121 4.622950 4.965247 2.435772 0.000000 6.715094 7.010220 6.174074 1.011691 4.600761 4.774699 2.106795 3.354146 4.519943 3.998211 2.608929 3.882254 5.465049 4.667755 2.404612 0.000000 7.035969 6.774337 6.215421 1.010640 3.001090 4.811591 2.118090 2.675247 4.060755 4.525480 3.338869 2.553355 4.760045 5.448817 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-0.47793 -0.64701 -0.00411 -1.40454 0.06808 -0.00085 1.85624 -0.14110 0.77121 1.28364 0.22766 -0.11321 -1.00568 0.53401 1.48390 0.34336 0.82273 0.80613 -0.44983 0.05189 -0.38732 0.19704 -0.45492 -0.08382 0.69421 -0.20737 0.02440 -0.05740 0.00024 -0.00708 -0.02374 0.02980 -0.04445 -0.02617 -0.01373 -0.03065 0.04619 -0.00963 0.00816 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13266 0.85890 0.98458 0.91932 1.09468 1.17996 1.04858 0.28951 0.33225 0.36652 1.13267 0.85890 0.98473 0.91922 1.36930 0.90516 1.04866 0.44204 0.17935 0.36563 1.15951 0.83051 0.89665 0.58329 1.01789 0.97059 0.98548 0.15718 0.06877 0.30671 1.15905 0.83138 0.81374 0.76577 0.95469 0.98744 1.20391 0.19818 0.22035 0.54236 1.16037 0.82964 0.94746 0.75177 0.97482 0.92335 0.83811 0.17066 0.17301 0.21497 1.17422 0.81402 0.76519 0.28565 0.82176 0.93961 0.88253 -0.08146 -0.24594 0.22404 1.17442 0.81387 0.77262 0.34073 0.86033 0.94090 0.76866 -0.02317 -0.15204 0.17092 1.17415 0.81399 0.74863 0.36752 0.90880 0.90057 0.87895 -0.11704 -0.23171 0.23076 1.17435 0.81390 0.75535 0.60029 0.91450 0.98109 0.73047 0.14341 0.21656 0.19313 1.17438 0.81402 0.75859 0.55118 0.96063 0.93447 0.72707 0.14839 0.11269 0.20157 1.17427 0.81411 0.74711 0.53157 0.91340 0.93968 0.80642 0.05434 0.13584 0.25348 1.17452 0.81361 0.78143 0.29989 0.89700 0.87261 0.80671 0.21016 0.21768 0.20434 0.50663 0.17934 0.50942 0.19620 0.51566 0.23950 0.49462 0.18098 0.49179 0.15993 -4.2239 5.8053 0.0033 7.1793 -84.4842 -64.4043 -69.2470 -10.3076 -0.0033 0.0043 -11.7724 8.3076 3.4648 -10.3076 -0.0033 0.0043 -60.8865 41.4870 -0.0035 -3.1486 60.5047 0.0464 8.3665 -7.5397 0.0079 -0.0014 -2173.3507 -693.6704 -68.0269 -149.4338 0.0003 -63.3107 0.0106 0.0008 0.0021 -499.5558 -333.4087 -147.6582 0.0410 -0.0270 6.7478 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:10,11,9,12,8,6,7,5,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:17O1O1NNN1C3C3C3C3C3C3C2HHHHH/rB:;s1s2;;;s3;s4;s7;s6s8;s6;s7s10;s5s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.285492 0.000000 1.294755 1.294184 0.000000 6.385777 6.395640 5.679622 0.000000 7.232004 6.047926 6.057821 3.536221 0.000000 2.370369 2.373163 1.470223 4.209407 4.921216 0.000000 5.036593 5.047779 4.302901 1.376728 3.531555 2.832693 0.000000 4.802602 4.181261 3.775282 2.449370 2.631170 2.432627 1.444188 0.000000 3.641708 2.769889 2.482533 3.734495 3.591874 1.406840 2.478992 1.411797 0.000000 2.774128 3.655814 2.494655 3.718531 5.465366 1.418740 2.459850 2.835754 2.463137 0.000000 4.171327 4.806406 3.774112 2.443805 4.899105 2.433893 1.429631 2.468552 2.839995 1.397620 0.000000 6.093517 5.092709 4.960765 2.828194 1.197432 3.755121 2.473906 1.434647 2.478237 4.270132 3.772308 0.000000 3.972478 2.430161 2.687320 4.630332 3.621418 2.167058 3.476545 2.185729 1.092957 3.447310 3.932726 2.730755 0.000000 2.425247 3.974898 2.689627 4.617571 6.558482 2.170123 3.459267 3.928458 3.440477 1.093178 2.177949 5.363001 4.330126 0.000000 4.828045 5.776247 4.655477 2.684098 5.708623 3.428811 2.184244 3.461810 3.935284 2.162968 1.095289 4.653749 5.027999 2.514046 0.000000 6.810877 7.107180 6.263891 1.017008 4.508245 4.813074 2.088956 3.377163 4.562960 4.048353 2.659105 3.844825 5.526046 4.780680 2.464873 0.000000 7.097959 6.820091 6.262906 1.019770 2.866146 4.810821 2.092489 2.659696 4.062418 4.547993 3.372105 2.479362 4.790595 5.514358 3.701138 1.748292 0.000000 1.8131851 0.6060992 0.4542542 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3403 NPrTT= 18033 LenC2= 3166 LenP2D= 11481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.08D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -583.347147670705 -583.442992256750 -0.095844586045 -583.574910741605 -0.131918484855 -583.218524674162 0.356386067443 -583.588832481651 -0.370307807489 -583.617261057896 -0.028428576246 -583.617940027237 -0.000678969341 -583.624124603309 -0.006184576072 -583.624218417374 -0.000093814065 -583.624227079010 -0.000008661635 -583.624227655844 -0.000000576835 -583.624246566741 -0.000018910896 -583.624246652364 -0.000000085623 -583.624246645213 0.000000007151 -583.624246667915 -0.000000022702 -583.624246686034 -0.000000018118 -583.624246687208 -0.000000001174 -583.624246687441 -0.000000000233 -583.624246687461 -0.000000000020 -583.624246687459 0.000000000002 -583.624246687 20 5.817263466169e+02 -2.621799199214e+03 8.270916812875e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451954. IVT= 71104 IEndB= 71104 NGot= 4160749568 MDV= 4124421595 LenX= 4124421595 LenY= 4124404254 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.66179151e+00 2.28397029e+00 1.28663028e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.035589895 0.039951771 -0.000046218 0.000226432 -0.053612542 0.000007694 -0.002558301 -0.000259753 0.000064005 0.026929415 -0.012106625 0.000016561 -0.064075324 -0.053070461 -0.000013102 -0.018056567 0.002026376 -0.000038481 -0.054712199 0.034278514 -0.000003720 -0.002857757 -0.027059784 0.000020091 0.002577818 -0.013841503 -0.000016285 -0.003150964 0.023330040 0.000013744 0.020140657 0.007649413 -0.000005768 0.058590484 0.052427486 0.000012456 0.004135530 -0.002357348 0.000003695 0.006881560 -0.001973137 -0.000004794 -0.002018315 0.004472135 0.000001820 -0.001649278 0.003814386 -0.000005093 -0.005993084 -0.003668967 -0.000006603 0.064075324 0.022725713 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -583.638236799928 -583.638370274921 -0.000133474993 -583.638364527279 0.000005747642 -583.638372467774 -0.000007940495 -583.638372619646 -0.000000151872 -583.638373834671 -0.000001215025 -583.638373896536 -0.000000061865 -583.638373901230 -0.000000004694 -583.638373901962 -0.000000000733 -583.638373902033 -0.000000000070 -583.638373902041 -0.000000000008 -583.638373902038 0.000000000002 -583.638373902 12 5.809603179157e+02 -2.602040026438e+03 8.177574629849e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451954. IVT= 71104 IEndB= 71104 NGot= 4160749568 MDV= 4124421595 LenX= 4124421595 LenY= 4124404254 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798990 -18.798799 -14.211477 -14.063635 -14.041890 -10.014444 -9.982200 -9.980302 -9.973942 -9.961597 -9.957031 -9.952093 -1.107768 -0.952261 -0.903179 -0.861303 -0.826698 -0.754234 -0.738094 -0.656885 -0.631003 -0.585354 -0.537037 -0.526777 -0.497167 -0.476501 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0.50546 0.20365 0.51223 0.24867 0.49120 0.18018 0.48584 0.15892 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C C C H H H H H -0.216667 -0.213913 0.017236 -0.657250 -0.016599 0.411761 0.314517 0.309388 -0.497614 -0.352980 -0.354170 -0.267042 0.309488 0.290886 0.239098 0.328621 0.355240 0.00000 -1.74149796e+00 2.31124184e+00 2.98927240e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4264 5.8746 0.0001 7.3556 -84.9157 -63.9580 -69.8742 -11.0752 0.0023 0.0011 -11.9997 8.9579 3.0418 -11.0752 0.0023 0.0011 -59.5419 38.7485 -0.0170 -5.3813 64.2600 -0.0066 8.2503 -7.5403 -0.0059 -0.0034 -2283.5249 -694.1086 -69.3092 -165.5819 0.0513 -62.5037 0.0101 0.0214 0.0010 -508.3782 -348.4246 -148.9547 0.0139 0.0131 5.5314 0 -583.6383739 3.156E-9 5.257E-5 -8.9214978,6.6600139,2.2614839,-8.2341251,0.001728,0.0008369 C01 [X(C7H5N3O2)] -1.741498 2.3112418 0.0000299 @ -0.000016680 0.000023882 0.000014891 -0.000023129 0.000019915 0.000014486 -0.000025594 -0.000028331 -0.000041577 0.000068911 -0.000051680 0.000000059 0.000040583 0.000017447 -0.000011285 0.000125732 -0.000005720 0.000010338 -0.000095055 0.000110217 -0.000001460 0.000086526 -0.000237481 -0.000009964 -0.000089678 0.000076224 0.000001703 -0.000022158 -0.000000622 0.000002101 -0.000013074 0.000019914 0.000000191 -0.000067265 0.000061891 0.000021391 0.000017595 -0.000018293 -0.000000649 0.000015987 0.000006468 -0.000000209 -0.000004872 0.000000136 -0.000000374 0.000007382 0.000011438 0.000000138 -0.000005210 -0.000005406 0.000000221 158.0938 AuxInfo=1/0/N:10,11,9,12,8,6,7,5,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:17O1O1NNN1C3C3C3C3C3C3C2HHHHH/rB:;s1s2;;;s3;s4;s7;s6s8;s6;s7s10;s5s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000028532 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H5N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.0938 0 1 AuxInfo=1/0/N:10,11,9,12,8,6,7,5,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:17O1O1NNN1C3C3C3C3C3C3C2HHHHH/rB:;s1s2;;;s3;s4;s7;s6s8;s6;s7s10;s5s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3969.inp" -scrdir="/scratch/" chk=000028532-Freq.chk nprocshared=8 mem=31GB #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 000028532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 2 2 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 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| 0.000290 0.000061 0.001675 0.000593 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.441261e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 619.6838919124 130 308 130 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:10,11,9,12,8,6,7,5,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:17O1O1NNN1C3C3C3C3C3C3C2HHHHH/rB:;s1s2;;;s3;s4;s7;s6s8;s6;s7s10;s5s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.285492 0.000000 1.294754 1.294184 0.000000 6.385777 6.395641 5.679622 0.000000 7.232004 6.047925 6.057821 3.536221 0.000000 2.370369 2.373162 1.470222 4.209407 4.921215 0.000000 5.036593 5.047779 4.302901 1.376728 3.531554 2.832694 0.000000 4.802601 4.181260 3.775282 2.449370 2.631170 2.432627 1.444188 0.000000 3.641708 2.769888 2.482533 3.734495 3.591873 1.406840 2.478993 1.411796 0.000000 2.774127 3.655814 2.494655 3.718531 5.465366 1.418741 2.459850 2.835754 2.463137 0.000000 4.171327 4.806406 3.774113 2.443805 4.899104 2.433894 1.429630 2.468551 2.839995 1.397621 0.000000 6.093516 5.092709 4.960765 2.828194 1.197432 3.755121 2.473906 1.434647 2.478237 4.270132 3.772307 0.000000 3.972477 2.430160 2.687321 4.630332 3.621417 2.167058 3.476545 2.185729 1.092957 3.447310 3.932725 2.730755 0.000000 2.425247 3.974898 2.689626 4.617572 6.558482 2.170123 3.459267 3.928458 3.440477 1.093178 2.177950 5.363001 4.330126 0.000000 4.828045 5.776246 4.655476 2.684097 5.708623 3.428811 2.184243 3.461810 3.935284 2.162968 1.095289 4.653749 5.027998 2.514046 0.000000 6.810876 7.107179 6.263891 1.017007 4.508245 4.813074 2.088956 3.377163 4.562959 4.048353 2.659104 3.844825 5.526046 4.780680 2.464873 0.000000 7.097959 6.820090 6.262906 1.019771 2.866146 4.810821 2.092489 2.659696 4.062418 4.547993 3.372105 2.479361 4.790595 5.514359 3.701139 1.748293 0.000000 C7H5N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:10,11,9,12,8,6,7,5,4,3,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,8.1,11.1,12.1/rA:17O1O1NNN1C3C3C3C3C3C3C2HHHHH/rB:;s1s2;;;s3;s4;s7;s6s8;s6;s7s10;s5s8;s9;s10;s11;s4;s4;/rC:;;;;;;;;;;;;;;;;; 1.8131851 0.6060992 0.4542542 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= 3403 NPrTT= 18033 LenC2= 3166 LenP2D= 11481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.08D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -583.350734534042 -583.446609446463 -0.095874912420 -583.575732764427 -0.129123317965 -583.085809761390 0.489923003037 -583.583706159382 -0.497896397992 -583.615118200118 -0.031412040736 -583.629425491652 -0.014307291534 -583.637993849939 -0.008568358287 -583.638385967307 -0.000392117368 -583.638403722112 -0.000017754805 -583.638405263555 -0.000001541443 -583.638387264744 0.000017998811 -583.638387173985 0.000000090759 -583.638387365826 -0.000000191841 -583.638387345600 0.000000020226 -583.638387387379 -0.000000041779 -583.638387395653 -0.000000008274 -583.638387395986 -0.000000000332 -583.638387396051 -0.000000000065 -583.638387396047 0.000000000004 -583.638387396 20 5.809601803361e+02 -2.602039791253e+03 8.177573316087e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452166. IVT= 71316 IEndB= 71316 NGot= 4160749568 MDV= 4124421383 LenX= 4124421383 LenY= 4124404042 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= 8515 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 4160749264 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386122. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.84D-15 1.85D-09 XBig12= 8.28D+02 2.41D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.84D-15 1.85D-09 XBig12= 4.31D+02 5.48D+00. 51 vectors produced by pass 2 Test12= 6.84D-15 1.85D-09 XBig12= 1.11D+00 1.58D-01. 51 vectors produced by pass 3 Test12= 6.84D-15 1.85D-09 XBig12= 1.59D-03 6.40D-03. 45 vectors produced by pass 4 Test12= 6.84D-15 1.85D-09 XBig12= 4.83D-07 1.42D-04. 15 vectors produced by pass 5 Test12= 6.84D-15 1.85D-09 XBig12= 4.56D-11 1.01D-06. 2 vectors produced by pass 6 Test12= 6.84D-15 1.85D-09 XBig12= 1.70D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 266 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.580 2.756 121.269 -0.004 -0.002 39.618 445.699 14.295 315.570 -0.017 -0.009 56.564 (Enter /mnt/data/applications/G09/g09/l716.exe) PT369.800S Wed May 3 21:39:41 2017 -18.79899 -18.79880 -14.21147 -14.06364 -14.04189 -10.01445 -9.98220 -9.98031 -9.97394 -9.96160 -9.95704 -9.95210 -1.10777 -0.95226 -0.90318 -0.86130 -0.82670 -0.75423 -0.73809 -0.65689 -0.63100 -0.58536 -0.53704 -0.52678 -0.49717 -0.47650 -0.46950 -0.45679 -0.43150 -0.42933 -0.40599 -0.40443 -0.36196 -0.34191 -0.32672 -0.32465 -0.32407 -0.27281 -0.26450 -0.25761 -0.23839 -0.22958 -0.13740 -0.10481 -0.05594 -0.04417 0.00823 0.02190 0.04868 0.06243 0.08766 0.09731 0.10997 0.12742 0.13936 0.14103 0.16345 0.17587 0.20846 0.21932 0.22750 0.23121 0.25837 0.26984 0.28143 0.29550 0.29650 0.31227 0.32500 0.33923 0.34422 0.35613 0.36060 0.36246 0.37100 0.38188 0.39164 0.40302 0.43035 0.45299 0.46357 0.48484 0.49321 0.52081 0.52852 0.52857 0.56095 0.57915 0.59422 0.61326 0.62304 0.64521 0.66468 0.67442 0.70269 0.71194 0.73538 0.77679 0.80820 0.83083 0.86462 0.88643 0.91672 0.92977 0.95727 0.97326 1.02369 1.05679 1.08500 1.16049 1.16635 1.28130 1.30293 1.35891 1.39285 1.43009 1.54241 1.75340 22.21536 22.49159 22.53700 22.57968 22.62171 22.67066 22.73120 31.34285 31.44467 31.46777 41.44904 41.55898 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C C C H H H H H -0.216679 -0.213901 0.017222 -0.657251 -0.016572 0.411880 0.314577 0.309296 -0.497617 -0.353028 -0.354211 -0.267081 0.309493 0.290904 0.239106 0.328622 0.355242 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N C C C C C C C -0.216679 -0.213901 0.017222 0.026613 -0.016572 0.411880 0.314577 0.309296 -0.188124 -0.062124 -0.115105 -0.267081 0.00000 -1.86269913e+00 2.21477420e+00 2.95726945e-05 1.80579736e+02 2.75614830e+00 1.21269386e+02 -4.44366738e-03 -1.65403907e-03 3.96182641e+01 0.0002 0.0005 0.0007 4.8655 4.8831 10.0986 63.7865 108.0867 117.9666 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.7842 108.0846 117.9666 141.9971 213.0474 287.8724 348.2004 359.9556 397.9880 453.4296 462.2673 488.3308 509.4850 552.9471 575.6704 583.4661 635.9946 694.3835 728.1992 757.2519 785.5216 839.5794 898.3245 952.5883 988.8828 1026.8766 1080.6185 1153.2436 1182.4194 1219.9740 1272.4195 1334.3237 1357.2583 1413.5178 1446.3850 1502.6567 1576.2495 1620.8311 1651.4887 2167.3786 3146.7938 3184.0684 3185.6599 3530.2215 3674.5083 14.1818 5.5683 11.5563 5.7591 6.5411 6.6106 9.4764 4.8938 4.0035 6.7052 1.1208 2.5530 8.8529 1.3029 5.6501 5.0665 8.1343 7.0489 9.4499 3.6867 5.7695 1.6149 6.1154 1.4429 1.3405 1.6067 2.0003 1.3922 3.3418 7.1568 1.4805 2.3606 10.3817 7.9962 5.4537 3.5025 7.5411 4.3377 1.3272 12.6150 1.0903 1.0938 1.0949 1.0469 1.1031 0.0340 0.0383 0.0948 0.0684 0.1749 0.3228 0.6769 0.3736 0.3736 0.8122 0.1411 0.3587 1.3539 0.2347 1.1032 1.0162 1.9385 2.0025 2.9524 1.2456 2.0975 0.6707 2.9076 0.7714 0.7723 0.9982 1.3762 1.0909 2.7528 6.2758 1.4123 2.4763 11.2679 9.4132 6.7222 4.6595 11.0392 6.7140 2.1327 34.9147 6.3608 6.5336 6.5467 7.6867 8.7755 1.2059 0.0005 7.1068 1.4682 0.0261 4.1627 0.3186 2.5216 0.0263 3.0611 42.7871 27.9170 1.6280 235.9815 3.9216 1.4103 9.9965 17.3450 14.7274 0.9859 0.3684 47.1342 5.1830 22.5644 0.2912 0.6854 20.5545 57.3914 8.0043 518.1162 29.3988 39.0703 83.4532 32.0488 13.1537 44.7810 36.5947 105.8588 312.5722 44.5733 8.2326 1.4574 7.5884 145.9773 42.3446 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.63 0.00 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.32 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 0.14 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.18 0.00 0.00 -0.20 0.00 0.00 -0.14 0.00 0.00 0.19 0.00 0.00 0.15 0.00 0.00 0.04 0.00 0.00 0.36 0.00 0.00 -0.02 0.00 0.00 -0.18 0.00 0.00 0.02 0.00 0.00 -0.10 0.00 0.00 -0.18 0.00 0.00 -0.27 0.00 0.00 -0.18 0.00 0.00 -0.05 0.00 0.00 -0.18 0.00 0.00 -0.34 0.00 0.00 -0.19 0.00 0.00 0.46 0.00 0.00 0.49 -0.01 0.18 0.00 0.25 0.10 0.00 0.10 0.07 0.00 0.01 -0.23 0.00 -0.49 0.53 0.00 0.05 -0.08 0.00 0.03 -0.16 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