Gaussian 09 GINC-KIMIK2070 CBGUSER 000214627 EM64L-G09RevD.01 25-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 220.1432999999999 0 1 AuxInfo=1/0/N:16,15,13,12,14,9,8,10,11,7,17,3,4,5,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,16.1/rA:25OO1N2N2NN2C3C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s3;s4s5;s1;s7;s7;s2s8;s1;s8;s9;s10s11;s12s13;s9;s3s4s11;s12;s13;s14;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12266.inp" -scrdir="/scratch/" chk=000214627.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 000214627 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 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 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 5 5 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 16 16 16 7 11 10 5 17 6 17 6 25 8 9 10 12 13 16 14 14 17 15 18 15 19 20 21 22 23 24 1.4 1.3866 1.2124 1.3536 1.3716 1.2893 1.4289 1.3757 1.0203 1.3975 1.4168 1.4849 1.4093 1.3944 1.4881 1.4764 1.3455 1.4628 1.389 1.0941 1.4077 1.0913 1.0939 1.0896 1.0964 1.1027 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 5 6 3 3 6 4 1 1 8 7 7 10 7 7 13 2 2 8 1 1 14 8 8 15 9 9 15 10 10 11 12 12 13 9 9 9 22 22 23 3 3 4 1 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 11 17 17 6 25 25 5 8 9 9 10 12 12 13 16 16 8 14 14 14 17 17 15 18 18 15 19 19 11 20 20 13 21 21 22 23 24 23 24 24 4 11 11 116.9528 103.8672 107.3519 111.6957 122.8985 125.4058 108.1869 122.8301 114.0333 123.1366 120.4757 118.1942 121.3302 116.8338 120.2328 122.9334 123.5399 123.0391 113.421 124.3967 109.5079 126.0955 119.972 118.5591 121.4689 121.19 119.5767 119.2333 121.9237 115.9117 122.1646 120.6734 120.0704 119.2562 113.0554 111.1359 111.1329 107.5979 107.5978 105.9785 108.8983 125.4548 125.647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 11 11 7 7 17 17 5 5 17 6 6 3 25 1 1 9 9 1 1 8 8 7 7 12 12 7 7 10 10 7 7 16 16 7 7 7 13 13 13 2 2 8 8 1 1 17 17 1 1 14 14 8 8 18 18 9 9 19 19 1 1 1 1 3 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 7 7 11 11 5 5 17 17 6 17 17 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 15 8 9 14 17 6 25 4 11 5 3 11 4 4 10 12 10 12 13 16 13 16 2 14 2 14 15 18 15 18 15 19 15 19 22 23 24 22 23 24 11 20 11 20 10 20 10 20 3 4 3 4 13 21 13 21 12 21 12 21 0.0105 -179.9921 -0.0086 179.9943 0.0269 -179.9956 -0.0222 179.9908 0.0064 0.0102 179.9972 -0.0217 -179.9985 -0.0036 179.9964 179.9993 -0.0007 -179.9968 0.0068 0.0005 -179.9959 179.9867 -0.0052 -0.0133 179.9947 0.0005 -179.999 -179.9995 0.001 -0.0002 -179.9994 179.9961 -0.0031 -179.9001 -58.7812 58.9832 0.1037 121.2226 -121.013 -179.9847 0.0163 0.0073 -179.9917 -0.0005 179.9984 179.9962 -0.0049 179.9742 -0.0106 -0.0229 179.9923 -0.0002 179.9997 179.9993 -0.0009 0.0001 -179.9998 179.9992 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 150 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6315 LenP2D= 21491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.49D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00924 0.01021 0.01258 0.01287 0.01475 0.01554 0.01660 0.01735 0.01798 0.01810 0.01935 0.01955 0.01955 0.02008 0.02014 0.02060 0.02096 0.02106 0.02150 0.02410 0.07282 0.07347 0.14799 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16060 0.20793 0.22104 0.23506 0.23909 0.24923 0.24972 0.24997 0.25000 0.25000 0.25000 0.25370 0.30209 0.33388 0.33389 0.33669 0.33903 0.34080 0.34345 0.34382 0.34661 0.34849 0.35507 0.36742 0.39011 0.39907 0.41053 0.43532 0.44284 0.44703 0.44952 0.45868 0.46597 0.47489 0.48681 0.50422 0.53566 0.57964 0.61487 0.93251 RFO step: Lambda=-6.68122389D-05 EMin= 9.23968739D-03 1 2 3 0.00217407 0.00000352 0.00000000 0.00000261 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.67230 2.63293 2.41289 2.57842 2.58853 2.55140 2.65854 2.64447 1.92786 2.68348 2.68337 2.81542 2.68236 2.66709 2.86177 2.77492 2.60131 2.76334 2.65321 2.06863 2.68838 2.07177 2.06531 2.06918 2.08428 2.08833 2.08838 2.06799 1.76717 1.86988 2.00250 2.14334 2.13734 1.82280 2.11934 2.01215 2.15169 2.10361 2.06596 2.11362 2.03098 2.10903 2.14318 2.14546 2.13901 1.99872 2.15008 1.95684 2.17626 2.09256 2.05425 2.13638 2.12728 2.06811 2.08780 2.12662 2.07088 2.08568 2.09791 2.09842 2.08686 1.93178 1.94159 1.94152 1.89669 1.89660 1.85318 1.96243 2.14836 2.17240 0.00003 -3.14156 -0.00001 3.14156 -0.00078 3.14142 0.00050 -3.14131 -0.00039 -0.00007 -3.14145 0.00076 -3.14144 0.00001 -3.14158 -3.14158 0.00002 3.14159 0.00008 0.00000 -3.14151 -3.14154 -0.00007 0.00005 3.14152 -0.00001 3.14159 3.14158 0.00000 -0.00002 3.14157 3.14149 -0.00010 -3.14019 -1.02961 1.03259 0.00149 2.11206 -2.10891 3.14156 -0.00005 0.00009 -3.14152 -0.00005 3.14156 3.14156 -0.00002 3.14155 -0.00029 -0.00006 3.14129 0.00000 -3.14158 3.14158 0.00000 0.00002 -3.14159 -3.14157 0.00000 0.00001 -0.00099 -0.00219 -0.00212 0.00205 0.00055 -0.00201 -0.00225 -0.00001 -0.00053 0.00003 -0.00027 -0.00031 -0.00023 -0.00030 -0.00037 -0.00101 0.00059 -0.00041 -0.00005 -0.00062 -0.00017 -0.00015 -0.00012 -0.00032 -0.00014 -0.00014 0.00004 -0.00037 -0.00119 0.00017 -0.00024 0.00007 0.00116 -0.00011 0.00004 0.00007 -0.00024 -0.00016 0.00040 -0.00002 0.00016 -0.00013 -0.00024 0.00004 0.00020 0.00029 -0.00018 -0.00011 0.00009 -0.00005 -0.00004 -0.00015 0.00017 -0.00001 -0.00018 0.00013 0.00005 0.00018 -0.00011 -0.00007 0.00034 0.00001 0.00001 -0.00019 -0.00019 -0.00001 0.00022 -0.00059 0.00037 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 -0.00003 -0.00002 0.00003 0.00000 -0.00001 -0.00005 -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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00023 0.00013 -0.00007 -0.00006 0.00034 -0.00037 -0.00016 0.00001 -0.00011 -0.00022 -0.00039 -0.00014 -0.00011 -0.00010 -0.00052 -0.00005 -0.00002 -0.00010 -0.00001 -0.00020 -0.00003 0.00000 -0.00006 -0.00006 -0.00005 -0.00005 -0.00014 -0.00043 0.00045 0.00078 -0.00027 -0.00051 -0.00084 0.00003 -0.00005 0.00002 -0.00009 -0.00002 0.00010 0.00001 0.00006 -0.00007 -0.00017 -0.00004 0.00022 0.00012 -0.00008 -0.00004 -0.00003 -0.00005 0.00008 -0.00002 -0.00001 0.00003 -0.00014 0.00027 -0.00013 0.00003 0.00001 -0.00004 -0.00001 -0.00013 -0.00013 0.00007 0.00007 0.00016 0.00005 -0.00019 0.00014 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00005 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00231 -0.00138 -0.00417 0.00420 0.00178 -0.00514 -0.00485 -0.00004 -0.00086 0.00000 -0.00094 -0.00072 -0.00037 -0.00065 -0.00160 -0.00159 0.00164 -0.00082 -0.00016 -0.00145 -0.00047 -0.00046 -0.00033 -0.00092 -0.00045 -0.00045 0.00017 -0.00258 -0.00345 0.00143 -0.00144 0.00000 0.00216 -0.00052 0.00009 0.00043 -0.00074 -0.00076 0.00150 0.00001 0.00070 -0.00070 -0.00129 -0.00001 0.00130 0.00092 -0.00041 -0.00052 0.00031 -0.00036 0.00005 -0.00066 0.00080 -0.00015 -0.00113 0.00136 -0.00023 0.00067 -0.00045 -0.00023 0.00184 0.00000 0.00000 -0.00105 -0.00104 0.00011 0.00244 -0.00347 0.00103 -0.00009 -0.00010 0.00006 0.00010 0.00277 0.00060 -0.00174 -0.00101 0.00144 0.00018 -0.00055 -0.00277 -0.00061 -0.00005 -0.00003 -0.00004 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00027 0.00021 -0.00030 0.00019 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00013 -0.00020 -0.00006 -0.00014 -0.00021 -0.00007 0.00024 0.00027 -0.00025 -0.00021 0.00012 0.00009 0.00007 0.00003 -0.00033 0.00048 -0.00028 0.00053 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00011 -0.00254 -0.00125 -0.00424 0.00413 0.00213 -0.00551 -0.00501 -0.00003 -0.00097 -0.00022 -0.00133 -0.00086 -0.00049 -0.00074 -0.00213 -0.00163 0.00161 -0.00093 -0.00017 -0.00165 -0.00050 -0.00046 -0.00039 -0.00098 -0.00050 -0.00051 0.00003 -0.00301 -0.00301 0.00221 -0.00171 -0.00051 0.00133 -0.00049 0.00004 0.00045 -0.00083 -0.00078 0.00161 0.00001 0.00076 -0.00077 -0.00146 -0.00006 0.00152 0.00104 -0.00049 -0.00055 0.00028 -0.00041 0.00012 -0.00067 0.00079 -0.00012 -0.00127 0.00163 -0.00036 0.00070 -0.00044 -0.00027 0.00183 -0.00013 -0.00013 -0.00098 -0.00097 0.00027 0.00248 -0.00366 0.00118 -0.00009 -0.00010 0.00006 0.00010 0.00272 0.00059 -0.00170 -0.00099 0.00142 0.00018 -0.00054 -0.00272 -0.00060 -0.00005 -0.00003 -0.00004 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00027 0.00021 -0.00029 0.00019 0.00001 -0.00001 0.00004 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00013 -0.00022 -0.00005 -0.00014 -0.00023 -0.00006 0.00023 0.00027 -0.00025 -0.00021 0.00012 0.00008 0.00007 0.00003 -0.00032 0.00047 -0.00028 0.00052 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 2.67242 2.63039 2.41164 2.57418 2.59266 2.55352 2.65303 2.63946 1.92783 2.68251 2.68315 2.81409 2.68150 2.66660 2.86103 2.77280 2.59967 2.76495 2.65228 2.06846 2.68673 2.07128 2.06485 2.06879 2.08330 2.08783 2.08787 2.06803 1.76416 1.86687 2.00471 2.14164 2.13684 1.82412 2.11885 2.01219 2.15215 2.10278 2.06518 2.11523 2.03099 2.10979 2.14241 2.14400 2.13895 2.00024 2.15112 1.95635 2.17571 2.09284 2.05385 2.13650 2.12661 2.06890 2.08768 2.12535 2.07252 2.08532 2.09861 2.09798 2.08660 1.93362 1.94146 1.94139 1.89571 1.89563 1.85345 1.96491 2.14470 2.17358 -0.00006 3.14153 0.00005 -3.14152 0.00194 -3.14117 -0.00120 3.14088 0.00103 0.00011 3.14120 -0.00196 3.14115 -0.00004 3.14158 3.14156 0.00000 -3.14157 0.00009 0.00001 -3.14151 3.14138 0.00014 -0.00024 -3.14148 0.00000 3.14158 -3.14156 0.00002 -0.00001 3.14157 3.14151 -0.00009 -3.14032 -1.02984 1.03254 0.00135 2.11183 -2.10898 -3.14140 0.00022 -0.00015 3.14146 0.00007 -3.14155 -3.14156 0.00001 3.14122 0.00018 -0.00034 -3.14138 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14157 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002248 0.000492 0.009222 0.002176 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.400842e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 5 5 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 16 16 16 7 11 10 5 17 6 17 6 25 8 9 10 12 13 16 14 14 17 15 18 15 19 20 21 22 23 24 1.4141 1.3933 1.2768 1.3644 1.3698 1.3501 1.4068 1.3994 1.0202 1.42 1.42 1.4899 1.4194 1.4114 1.5144 1.4684 1.3766 1.4623 1.404 1.0947 1.4226 1.0963 1.0929 1.095 1.103 1.1051 1.1051 -DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = -0.0022|-DE/DX = -0.0021|-DE/DX = 0.0021|-DE/DX = 0.0006|-DE/DX = -0.002|-DE/DX = -0.0022|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.001|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 5 6 3 3 6 4 1 1 8 7 7 10 7 7 13 2 2 8 1 1 14 8 8 15 9 9 15 10 10 11 12 12 13 9 9 9 22 22 23 3 3 4 1 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 11 17 17 6 25 25 5 8 9 9 10 12 12 13 16 16 8 14 14 14 17 17 15 18 18 15 19 19 11 20 20 13 21 21 22 23 24 23 24 24 4 11 11 118.4873 101.2516 107.1363 114.7346 122.8046 122.4608 104.4386 121.4294 115.2876 123.283 120.5279 118.3706 121.1015 116.3663 120.8388 122.7949 122.9257 122.556 114.5182 123.1907 112.1188 124.6905 119.8947 117.7 122.4053 121.8842 118.4937 119.6221 121.8465 118.6529 119.5006 120.2013 120.2304 119.5683 110.6831 111.245 111.2407 108.6726 108.6671 106.1796 112.4389 123.0919 124.4692 -DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0012|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0012|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0006|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 11 11 7 7 17 17 5 5 17 6 6 3 25 1 1 9 9 1 1 8 8 7 7 12 12 7 7 10 10 7 7 16 16 7 7 7 13 13 13 2 2 8 8 1 1 17 17 1 1 14 14 8 8 18 18 9 9 19 1 1 1 1 3 3 3 3 4 4 4 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 7 7 11 11 5 5 17 17 6 17 17 6 6 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 14 14 14 14 14 14 14 14 17 17 17 17 15 15 15 15 15 15 15 8 9 14 17 6 25 4 11 5 3 11 4 4 10 12 10 12 13 16 13 16 2 14 2 14 15 18 15 18 15 19 15 19 22 23 24 22 23 24 11 20 11 20 10 20 10 20 3 4 3 4 13 21 13 21 12 21 12 0.0018 180.0019 -0.0007 -180.0017 -0.0446 -180.0096 0.0287 180.0163 -0.0221 -0.0042 180.0084 0.0438 180.009 0.0007 180.001 180.0006 0.0009 -180.0001 0.0045 0.0 -179.9954 180.0032 -0.0041 0.0029 -180.0044 -0.0008 179.9998 -180.0006 0.0001 -0.001 179.9988 179.9943 -0.0059 -179.9195 -58.9926 59.1633 0.0853 121.0123 -120.8318 -180.002 -0.003 0.0053 180.0043 -0.0031 -180.0021 -180.002 -0.0009 179.9974 -0.0166 -0.0037 -180.0176 -0.0001 -179.9991 -180.0008 0.0002 0.0011 -179.9999 -179.9987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1432999999999 AuxInfo=1/0/N:16,15,13,12,14,9,8,10,11,7,17,3,4,5,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,16.1/rA:25OO1N2N2NN2C3C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s3;s4s5;s1;s7;s7;s2s8;s1;s8;s9;s10s11;s12s13;s9;s3s4s11;s12;s13;s14;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.123788 0.000000 3.644616 5.321600 0.000000 2.762440 6.138104 2.278766 0.000000 4.421709 6.649014 1.353600 2.159178 0.000000 4.020556 7.055820 2.258692 1.289269 1.375732 0.000000 1.400043 3.620279 4.866100 4.159719 5.767248 5.420571 0.000000 2.456571 2.380005 5.244157 5.104062 6.357647 6.283274 1.397527 0.000000 2.362883 4.848799 6.007261 4.853241 6.733140 6.141875 1.416820 2.474912 0.000000 2.911512 1.212414 4.525660 5.038244 5.793453 6.039761 2.502619 1.484931 3.826021 0.000000 1.386570 3.574160 2.519670 2.572541 3.571168 3.600039 2.375388 2.786866 3.631736 2.467975 0.000000 3.716907 2.894082 6.649278 6.443713 7.765741 7.652593 2.408401 1.409331 2.838414 2.523406 4.194580 0.000000 3.634725 5.078794 7.237850 6.230969 8.052434 7.520230 2.394889 2.811191 1.394440 4.295926 4.768287 2.430176 0.000000 2.416739 2.366779 3.051214 3.819977 4.335047 4.689895 2.784632 2.475420 4.196716 1.476417 1.345458 3.796340 5.052070 0.000000 4.161386 4.279218 7.513054 6.911064 8.502788 8.180350 2.763659 2.423091 2.441137 3.791656 4.994651 1.388983 1.407682 4.895087 0.000000 2.736278 6.134850 6.140867 4.489602 6.581351 5.719325 2.518891 3.823150 1.488054 5.017495 4.121531 4.325997 2.532780 5.038214 3.823236 0.000000 2.327440 4.866866 1.371610 1.428935 2.145579 2.191564 3.632946 4.238579 4.682811 3.854556 1.462796 5.641387 5.957373 2.503799 6.358118 4.769409 0.000000 4.606722 2.601677 7.174441 7.253777 8.377777 8.410146 3.395531 2.158125 3.932424 2.721911 4.846726 1.094080 3.430646 4.168169 2.170924 5.419827 6.309217 0.000000 4.513288 6.149731 8.155003 6.948155 8.879357 8.229439 3.393733 3.902300 2.153511 5.387125 5.737717 3.409947 1.091292 6.113479 2.161698 2.758433 6.836080 4.322767 0.000000 3.411091 2.615659 2.823638 4.225570 4.177054 4.841893 3.878493 3.461433 5.290384 2.188137 2.138673 4.688517 6.124961 1.093904 5.879102 6.094210 2.801303 4.882000 7.193872 0.000000 5.250480 4.965536 8.579528 7.997294 9.587074 9.268535 3.853248 3.412735 3.418025 4.673271 6.064999 2.152515 2.160591 5.883099 1.089646 4.691596 7.441736 2.506132 2.473160 6.822251 0.000000 3.826298 7.005444 7.220367 5.480896 7.605948 6.669958 3.450695 4.639008 2.166633 5.943505 5.212721 4.879382 2.680409 6.086905 4.084294 1.096412 5.850247 5.958611 2.448006 7.155658 4.761597 0.000000 2.699351 6.348210 5.792198 4.035895 6.129042 5.211914 2.829525 4.160822 2.147907 5.197541 3.997379 4.824502 3.265722 5.026003 4.465475 1.102674 4.450388 5.895225 3.534189 6.027372 5.364382 1.774555 0.000000 2.702126 6.349515 5.795523 4.039338 6.132395 5.215323 2.830818 4.161700 2.147864 5.199017 4.000127 4.824449 3.264529 5.028233 4.464583 1.102666 4.453633 5.895182 3.532239 6.029692 5.363073 1.774548 1.761014 0.000000 5.430192 7.382464 2.091312 3.137293 1.020320 2.135459 6.761477 7.287852 7.750683 6.616813 4.513348 8.697046 9.063822 5.141747 9.481821 7.592567 3.129031 9.258428 9.898228 4.818216 10.562254 8.608528 7.121205 7.124556 0.000000 0.9188090 0.3164585 0.2357293 -14.06795 -10.01579 -10.00515 -9.98987 -9.98746 -9.93265 -9.92832 -9.92682 -9.92048 -9.91705 -9.91662 -9.89604 -1.10124 -1.04570 -0.97535 -0.92351 -0.84383 -0.80938 -0.76243 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0.77784 0.45867 0.91398 0.81613 0.84005 -0.06592 0.14698 0.23949 0.51022 0.21108 0.51751 0.23562 0.50334 0.21169 0.51778 0.24448 0.51300 0.26573 0.50640 0.24406 0.50641 0.24409 0.47872 0.15109 1.6287 1.8459 -0.0005 2.4617 -67.8524 -110.7668 -97.9971 -16.7663 0.0006 -0.0009 24.3530 -18.5613 -5.7917 -16.7663 0.0006 -0.0009 102.2335 41.1719 0.0384 -15.0427 -30.0963 0.0115 13.3300 -4.6572 0.0141 -0.0004 -2903.4362 -1647.1514 -104.6613 -219.3500 -0.0858 -150.8736 -0.0786 -0.1396 -0.0849 -1008.2075 -737.1361 -268.5170 -0.0118 -0.0730 9.5427 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1432999999999 AuxInfo=1/0/N:16,15,13,12,14,9,8,10,11,7,17,3,4,5,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,16.1/rA:25OO1N2N2NN2C3C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s3;s4s5;s1;s7;s7;s2s8;s1;s8;s9;s10s11;s12s13;s9;s3s4s11;s12;s13;s14;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.191960 0.000000 3.663969 5.286369 0.000000 2.786206 6.178127 2.307953 0.000000 4.442770 6.629138 1.364439 2.173336 0.000000 4.106714 7.134286 2.327624 1.350140 1.399395 0.000000 1.414122 3.702298 4.886337 4.198399 5.795729 5.520646 0.000000 2.471941 2.432698 5.222568 5.127172 6.350830 6.362354 1.420037 0.000000 2.394072 4.927244 6.056160 4.926744 6.796601 6.276239 1.419978 2.499192 0.000000 2.915220 1.276848 4.461134 5.024999 5.742066 6.075369 2.526952 1.489854 3.852424 0.000000 1.393288 3.653434 2.490361 2.538923 3.535104 3.627346 2.412570 2.819175 3.674648 2.486824 0.000000 3.748292 2.920643 6.633789 6.487082 7.770189 7.750507 2.438625 1.419442 2.874430 2.533627 4.237492 0.000000 3.673497 5.136297 7.279191 6.314543 8.115570 7.664614 2.405902 2.827116 1.411364 4.316762 4.817325 2.450443 0.000000 2.436391 2.409260 2.993678 3.808604 4.288440 4.725029 2.822799 2.488310 4.239114 1.468426 1.376551 3.812151 5.088708 0.000000 4.207465 4.322321 7.533940 6.986590 8.546177 8.314099 2.794164 2.443902 2.477280 3.815724 5.051751 1.404019 1.422627 4.929981 0.000000 2.800430 6.249045 6.250934 4.608763 6.703675 5.896374 2.552328 3.878279 1.514383 5.075483 4.191837 4.388592 2.569167 5.117445 3.879929 0.000000 2.369355 4.922361 1.369791 1.406839 2.113615 2.218422 3.688266 4.275028 4.757346 3.860462 1.462298 5.690315 6.035625 2.514856 6.432679 4.882582 0.000000 4.624357 2.586350 7.120378 7.270937 8.344349 8.476772 3.420308 2.158169 3.968666 2.715237 4.871500 1.094673 3.458701 4.158923 2.194741 5.482546 6.331448 0.000000 4.551037 6.212580 8.206542 7.039194 8.954425 8.382191 3.402655 3.923415 2.161075 5.413095 5.786058 3.439018 1.096336 6.153543 2.183494 2.771955 6.917521 4.364694 0.000000 3.413405 2.682143 2.697534 4.161086 4.061883 4.808018 3.915307 3.489029 5.330379 2.211292 2.138000 4.722732 6.166811 1.092916 5.927229 6.162368 2.758453 4.896905 7.238013 0.000000 5.302000 5.002973 8.600957 8.079362 9.633185 9.408445 3.889010 3.439197 3.458538 4.702857 6.127004 2.172156 2.181782 5.920656 1.094965 4.749797 7.520326 2.542045 2.504845 6.875594 0.000000 3.889859 7.087550 7.348152 5.636052 7.761408 6.888299 3.463240 4.663803 2.165584 5.977427 5.283080 4.901069 2.672859 6.153859 4.092961 1.102953 5.978843 5.982760 2.415073 7.215502 4.769101 0.000000 2.772771 6.474377 5.925257 4.169267 6.271320 5.400804 2.870122 4.223319 2.174268 5.265234 4.077404 4.891967 3.302444 5.118411 4.524908 1.105099 4.577347 5.961739 3.547930 6.105744 5.424745 1.793939 0.000000 2.775057 6.475349 5.927960 4.172113 6.274278 5.403599 2.871184 4.224015 2.174231 5.266440 4.079722 4.891864 3.301413 5.120268 4.524100 1.105121 4.580091 5.961646 3.546282 6.107706 5.423586 1.793896 1.767243 0.000000 5.451326 7.350058 2.100172 3.149007 1.020178 2.128745 6.789190 7.277304 7.813351 6.561034 4.480938 8.695206 9.124797 5.093131 9.520393 7.715614 3.100942 9.215639 9.972181 4.700503 10.602543 8.767035 7.264441 7.267431 0.000000 0.8994471 0.3110852 0.2314751 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6298 LenP2D= 21382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.84D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -792.072698705823 -791.330699914591 0.741998791233 -792.079440710869 -0.748740796279 -792.319774021257 -0.240333310388 -792.337870344106 -0.018096322849 -792.351759435658 -0.013889091552 -792.353970158570 -0.002210722912 -792.354226017126 -0.000255858556 -792.354257825472 -0.000031808347 -792.354272171973 -0.000014346500 -792.354282643094 -0.000010471121 -792.354290112571 -0.000007469477 -792.354359440915 -0.000069328344 -792.354358625653 0.000000815262 -792.354359722438 -0.000001096784 -792.354359722730 -0.000000000293 -792.354359759580 -0.000000036850 -792.354359763657 -0.000000004077 -792.354359763891 -0.000000000234 -792.354359763920 -0.000000000029 -792.354359763942 -0.000000000021 -792.354359764 21 7.895733294448e+02 -4.074151755215e+03 1.379393814926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.40782943e-01 7.26233255e-01 -2.15155576e-04 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000081395 -0.002165335 -0.000008661 -0.029800145 -0.080914758 -0.000007340 -0.014386869 -0.023959443 -0.000060143 -0.050831220 -0.006985924 -0.000010475 -0.013012067 -0.008589572 0.000045914 0.056349486 0.031470207 -0.000025137 -0.002682784 0.016207520 0.000002521 -0.000477764 -0.007955660 -0.000005341 0.001073230 -0.002672994 0.000006399 0.029261563 0.072945755 0.000017625 0.022859901 0.024270552 0.000012447 -0.003098050 -0.010457300 -0.000001623 -0.005933428 0.004736894 0.000000400 -0.009133677 -0.027707365 -0.000015178 -0.011441307 -0.000898741 -0.000002605 0.009252460 0.011212097 0.000017287 0.023693782 0.002231492 0.000042403 0.001185670 -0.000970281 -0.000000460 -0.000613002 0.003167218 0.000001769 0.002988965 0.003357646 0.000003237 -0.003707405 -0.000679061 0.000000227 -0.004996843 0.000978228 0.000001040 0.002054529 0.000327700 0.000867444 0.002061392 0.000332460 -0.000887638 -0.000747814 0.002718663 0.000005889 0.080914758 0.018228692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -792.367464640591 -792.367579638522 -0.000114997931 -792.367490831523 0.000088807000 -792.367635994177 -0.000145162654 -792.367647137137 -0.000011142960 -792.367737895691 -0.000090758553 -792.367737263251 0.000000632440 -792.367738118970 -0.000000855719 -792.367738127147 -0.000000008177 -792.367738181532 -0.000000054385 -792.367738188507 -0.000000006975 -792.367738188699 -0.000000000192 -792.367738188802 -0.000000000103 -792.367738188790 0.000000000012 -792.367738189 14 7.888228424725e+02 -4.051912910287e+03 1.368748374016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 402653184 MDV= 251296429 LenX= 251296429 LenY= 251261392 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.852278 -18.743986 -14.143424 -14.111079 -14.093659 -14.070790 -10.019630 -10.008841 -9.993489 -9.991018 -9.939479 -9.935449 -9.932515 -9.926914 -9.923241 -9.921266 -9.901959 -1.086111 -1.039305 -0.936088 -0.912190 -0.847231 -0.804982 -0.758136 -0.722979 -0.713341 -0.664893 -0.645416 -0.635152 -0.605328 -0.583392 -0.549466 -0.534369 -0.506657 -0.491102 -0.474715 -0.470678 -0.442923 -0.428500 -0.423465 -0.399226 -0.381218 -0.378254 -0.364354 -0.355357 -0.354862 -0.353652 -0.349364 -0.332474 -0.329700 -0.322727 -0.311249 -0.307370 -0.295492 -0.271210 -0.252761 -0.237994 -0.221699 -0.202348 -0.121846 -0.105238 -0.074826 -0.048807 -0.011208 0.015847 0.034198 0.037057 0.086864 0.090578 0.101230 0.108045 0.108272 0.124912 0.130942 0.133510 0.137332 0.142781 0.152334 0.166139 0.173114 0.188839 0.195879 0.203973 0.227033 0.227262 0.230792 0.238343 0.249322 0.252632 0.256629 0.263473 0.271795 0.282898 0.299508 0.301808 0.311632 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2.360125 3.240336 2.243711 2.186588 2.195034 2.784962 2.310116 2.329260 2.447390 2.666669 2.272857 2.441286 2.676311 2.453357 2.706000 2.841769 2.635859 2.924424 2.916927 2.863712 2.894436 2.822429 2.867496 2.967754 2.533706 2.759428 2.771123 3.168848 2.857037 2.933296 2.917296 3.451630 2.760606 3.185778 3.765370 2.928704 3.462121 3.534821 3.530891 5.208176 5.398845 57.411858 57.410039 57.413624 57.410610 57.406243 57.394286 57.395920 57.399552 57.395623 57.387636 57.384292 80.110985 80.064321 80.056380 80.053476 105.843664 105.843172 7.888228424725D+02 PT805S 2017-11-25T03:32:14.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N N C C C C C C C C C C C H H H H H H H H -0.242124 -0.194096 -0.016196 -0.078235 -0.345873 0.006422 0.021038 0.204865 0.375755 0.129862 0.396848 -0.391130 -0.417736 -0.451449 -0.229931 -0.791354 -0.115424 0.278700 0.246861 0.284973 0.237734 0.221272 0.249537 0.249496 0.370186 0.00000 -14.07079 -10.01963 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6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13231 0.85933 0.94919 0.90397 1.01908 1.17407 1.24894 0.18628 0.32842 0.44732 1.13255 0.85915 0.97587 0.86887 1.30639 1.07132 0.98134 0.43661 0.24572 0.36336 1.16008 0.82990 0.91726 0.81522 0.83604 1.09615 0.88504 -0.03244 0.22504 0.27346 1.16014 0.82980 0.92471 0.81121 0.88462 1.07329 0.85226 0.04426 0.23184 0.27817 1.15945 0.83081 0.86788 0.70227 0.99841 0.91408 1.10969 0.21341 0.16043 0.40901 1.16046 0.82956 0.95282 0.84401 0.94970 0.89770 0.86361 0.09839 0.12659 0.27000 1.17441 0.81364 0.76825 0.40192 0.72966 0.97271 0.83684 0.09002 -0.02609 0.20609 1.17431 0.81382 0.75143 0.44665 0.93118 0.89618 0.79915 -0.08642 -0.19035 0.24862 1.17437 0.81393 0.75612 0.38399 0.92021 0.90028 0.76839 -0.14055 -0.13794 0.20674 1.17452 0.81387 0.78269 0.31163 0.91730 0.87293 0.71711 0.03471 0.05550 0.18294 1.17440 0.81387 0.77657 0.29792 0.85131 0.86346 0.82855 -0.11227 -0.03866 0.19752 1.17438 0.81402 0.75367 0.57769 0.90969 0.96182 0.74078 0.08388 0.15097 0.21712 1.17442 0.81403 0.75489 0.56739 0.91794 0.93505 0.75024 0.08159 0.15960 0.24364 1.17432 0.81398 0.74831 0.57530 0.93410 0.92401 0.77716 0.12394 0.09856 0.24565 1.17440 0.81413 0.75440 0.53252 0.94601 0.90931 0.75275 0.14977 -0.04207 0.24222 1.17417 0.81431 0.72301 0.72811 0.93542 0.86486 0.93684 0.20540 0.15583 0.23737 1.17436 0.81384 0.78032 0.42872 0.91839 0.82414 0.83970 -0.08094 0.12670 0.23638 0.50879 0.20867 0.51506 0.24355 0.50414 0.21099 0.51475 0.24911 0.51057 0.27273 0.50548 0.24513 0.50547 0.24517 0.48089 0.15309 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N N C C C C C C C C C C C H H H H H H H H -0.248895 -0.241176 -0.005767 -0.090287 -0.365459 0.007162 0.032545 0.215431 0.354464 0.136801 0.347329 -0.384018 -0.398811 -0.415347 -0.233448 -0.775330 -0.061611 0.282544 0.241391 0.284871 0.236146 0.216700 0.249388 0.249353 0.366023 0.00000 6.55040336e-01 8.62483669e-01 5.20041125e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6649 2.1922 0.0013 2.7528 -67.2132 -111.7153 -98.5911 -18.0829 0.0054 -0.0025 25.2933 -19.2088 -6.0845 -18.0829 0.0054 -0.0025 93.4141 49.9104 0.0503 -13.4569 -34.2001 0.0465 12.6810 -4.0067 0.0292 0.0024 -2988.3076 -1695.9998 -105.8564 -233.6923 0.1052 -135.2836 -0.1136 -0.0982 -0.0902 -1015.0118 -753.4533 -275.1855 -0.0153 -0.0513 14.6669 0 -792.3677382 6.939E-9 8.884E-4 18.8049649,-14.2812594,-4.5237055,-13.4441922,0.0040444,-0.0018791 C01 [X(C11H8N4O2)] 0.6550403 0.8624837 0.00052 @ 0.000754217 -0.000757693 -0.000000912 0.000647761 0.002094297 0.000006076 0.003103569 -0.000675183 0.000088930 -0.001548547 -0.000826630 -0.000026132 -0.001897129 0.001395325 -0.000090241 0.000600343 -0.003225274 0.000082226 -0.000315722 -0.000468364 -0.000000291 -0.000189487 -0.000264920 0.000004645 0.000161291 0.000062003 -0.000000432 -0.000182203 -0.001403189 -0.000017261 -0.001770632 -0.000703304 -0.000003419 -0.000025796 0.000541999 0.000000771 -0.000207299 -0.000119299 0.000001538 0.000315625 0.000488579 0.000007071 0.000549966 0.000213627 -0.000000014 -0.000468627 -0.000256449 -0.000002382 0.000273959 0.003990317 -0.000040547 0.000023468 0.000048919 -0.000000154 0.000032159 -0.000190208 -0.000000183 -0.000066740 0.000137489 0.000001438 0.000121994 -0.000004349 -0.000000027 0.000406946 -0.000046479 -0.000001027 -0.000129575 0.000060554 -0.000089863 -0.000128017 0.000058733 0.000093317 -0.000061525 -0.000150501 -0.000013129 220.1432999999999 AuxInfo=1/0/N:16,15,13,12,14,9,8,10,11,7,17,3,4,5,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,16.1/rA:25OO1N2N2NN2C3C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s3;s4s5;s1;s7;s7;s2s8;s1;s8;s9;s10s11;s12s13;s9;s3s4s11;s12;s13;s14;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000214627 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H8N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.1432999999999 0 1 AuxInfo=1/0/N:16,15,13,12,14,9,8,10,11,7,17,3,4,5,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,16.1/rA:25OO1N2N2NN2C3C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s3;s4s5;s1;s7;s7;s2s8;s1;s8;s9;s10s11;s12s13;s9;s3s4s11;s12;s13;s14;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6229.inp" -scrdir="/scratch/" chk=000214627-Freq.chk nprocshared=4 mem=3GB #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 000214627 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 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 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.003990 0.000888 0.016577 0.004162 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.461895e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.9739606678 186 440 186 59 59 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1432999999999 AuxInfo=1/0/N:16,15,13,12,14,9,8,10,11,7,17,3,4,5,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,16.1/rA:25OO1N2N2NN2C3C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s3;s4s5;s1;s7;s7;s2s8;s1;s8;s9;s10s11;s12s13;s9;s3s4s11;s12;s13;s14;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.191960 0.000000 3.663969 5.286369 0.000000 2.786207 6.178127 2.307953 0.000000 4.442771 6.629138 1.364439 2.173335 0.000000 4.106714 7.134286 2.327624 1.350140 1.399395 0.000000 1.414121 3.702298 4.886337 4.198399 5.795728 5.520645 0.000000 2.471940 2.432698 5.222567 5.127172 6.350829 6.362353 1.420037 0.000000 2.394072 4.927245 6.056160 4.926744 6.796600 6.276239 1.419978 2.499192 0.000000 2.915219 1.276848 4.461134 5.024999 5.742066 6.075368 2.526952 1.489853 3.852424 0.000000 1.393288 3.653434 2.490361 2.538923 3.535103 3.627345 2.412570 2.819175 3.674648 2.486824 0.000000 3.748291 2.920643 6.633789 6.487083 7.770190 7.750507 2.438626 1.419443 2.874430 2.533627 4.237493 0.000000 3.673497 5.136297 7.279192 6.314543 8.115570 7.664614 2.405903 2.827117 1.411364 4.316761 4.817325 2.450443 0.000000 2.436391 2.409260 2.993678 3.808604 4.288441 4.725029 2.822799 2.488310 4.239115 1.468426 1.376552 3.812151 5.088708 0.000000 4.207464 4.322321 7.533940 6.986590 8.546177 8.314099 2.794165 2.443903 2.477280 3.815724 5.051751 1.404019 1.422627 4.929981 0.000000 2.800430 6.249046 6.250934 4.608763 6.703675 5.896374 2.552328 3.878279 1.514383 5.075483 4.191837 4.388593 2.569168 5.117446 3.879929 0.000000 2.369355 4.922361 1.369792 1.406839 2.113616 2.218421 3.688265 4.275027 4.757346 3.860461 1.462297 5.690315 6.035625 2.514856 6.432678 4.882582 0.000000 4.624357 2.586350 7.120378 7.270938 8.344349 8.476772 3.420309 2.158169 3.968666 2.715237 4.871501 1.094673 3.458701 4.158923 2.194741 5.482547 6.331448 0.000000 4.551037 6.212580 8.206542 7.039195 8.954425 8.382191 3.402656 3.923416 2.161075 5.413095 5.786058 3.439019 1.096336 6.153543 2.183494 2.771955 6.917521 4.364694 0.000000 3.413404 2.682144 2.697534 4.161086 4.061883 4.808018 3.915307 3.489028 5.330379 2.211293 2.138001 4.722733 6.166811 1.092916 5.927230 6.162368 2.758453 4.896906 7.238013 0.000000 5.301999 5.002973 8.600957 8.079362 9.633185 9.408445 3.889011 3.439198 3.458538 4.702857 6.127005 2.172156 2.181782 5.920656 1.094965 4.749797 7.520326 2.542045 2.504845 6.875594 0.000000 3.889859 7.087551 7.348152 5.636052 7.761407 6.888300 3.463241 4.663803 2.165584 5.977427 5.283080 4.901069 2.672860 6.153859 4.092961 1.102953 5.978843 5.982761 2.415073 7.215502 4.769101 0.000000 2.772771 6.474378 5.925257 4.169268 6.271320 5.400804 2.870123 4.223319 2.174269 5.265234 4.077404 4.891967 3.302444 5.118412 4.524908 1.105099 4.577347 5.961740 3.547930 6.105745 5.424746 1.793939 0.000000 2.775058 6.475350 5.927960 4.172114 6.274279 5.403599 2.871185 4.224015 2.174231 5.266441 4.079722 4.891865 3.301413 5.120268 4.524100 1.105121 4.580091 5.961646 3.546282 6.107706 5.423586 1.793895 1.767243 0.000000 5.451326 7.350059 2.100173 3.149007 1.020178 2.128745 6.789189 7.277303 7.813351 6.561034 4.480938 8.695206 9.124798 5.093132 9.520393 7.715615 3.100943 9.215639 9.972181 4.700502 10.602543 8.767035 7.264441 7.267432 0.000000 C11H8N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1432999999999 AuxInfo=1/0/N:16,15,13,12,14,9,8,10,11,7,17,3,4,5,6,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,15.2,16.1/rA:25OO1N2N2NN2C3C3C3C3C3C3C3C3C3CC3HHHHHHHH/rB:;;;s3;s4s5;s1;s7;s7;s2s8;s1;s8;s9;s10s11;s12s13;s9;s3s4s11;s12;s13;s14;s15;s16;s16;s16;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8994471 0.3110852 0.2314751 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= 7021 NPrTT= 36966 LenC2= 6298 LenP2D= 21382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.84D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -792.080423177144 -791.237902477609 0.842520699535 -792.077168327071 -0.839265849461 -792.323528723280 -0.246360396209 -792.342313266246 -0.018784542966 -792.362925600098 -0.020612333852 -792.367167088428 -0.004241488330 -792.367513694475 -0.000346606048 -792.367587429259 -0.000073734783 -792.367610016308 -0.000022587049 -792.367635111263 -0.000025094955 -792.367649000746 -0.000013889482 -792.367651086396 -0.000002085650 -792.367736893971 -0.000085807576 -792.367736626511 0.000000267461 -792.367737091878 -0.000000465368 -792.367737118447 -0.000000026569 -792.367737156789 -0.000000038342 -792.367737159593 -0.000000002804 -792.367737159982 -0.000000000390 -792.367737160049 -0.000000000067 -792.367737160062 -0.000000000013 -792.367737160 22 7.888228426407e+02 -4.051912917352e+03 1.368748376884e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 402653184 MDV= 251296125 LenX= 251296125 LenY= 251261088 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509258. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.61D-15 1.28D-09 XBig12= 6.42D+02 1.46D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.61D-15 1.28D-09 XBig12= 3.25D+02 2.97D+00. 75 vectors produced by pass 2 Test12= 9.61D-15 1.28D-09 XBig12= 1.73D+00 1.22D-01. 75 vectors produced by pass 3 Test12= 9.61D-15 1.28D-09 XBig12= 2.10D-03 6.35D-03. 65 vectors produced by pass 4 Test12= 9.61D-15 1.28D-09 XBig12= 4.87D-07 8.01D-05. 19 vectors produced by pass 5 Test12= 9.61D-15 1.28D-09 XBig12= 5.93D-11 1.01D-06. 2 vectors produced by pass 6 Test12= 9.61D-15 1.28D-09 XBig12= 5.93D-15 9.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 386 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.363 -4.843 179.214 -0.011 0.010 63.283 428.781 -41.902 472.158 -0.028 0.036 98.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1287.300S 2017-11-25T03:37:46.000+01:00 -18.85228 -18.74399 -14.14342 -14.11108 -14.09366 -14.07079 -10.01963 -10.00884 -9.99349 -9.99102 -9.93948 -9.93545 -9.93252 -9.92691 -9.92324 -9.92127 -9.90196 -1.08611 -1.03931 -0.93609 -0.91219 -0.84723 -0.80498 -0.75814 -0.72298 -0.71334 -0.66489 -0.64542 -0.63515 -0.60533 -0.58339 -0.54947 -0.53437 -0.50666 -0.49110 -0.47471 -0.47068 -0.44292 -0.42850 -0.42347 -0.39923 -0.38122 -0.37825 -0.36435 -0.35536 -0.35486 -0.35365 -0.34936 -0.33247 -0.32970 -0.32273 -0.31125 -0.30737 -0.29549 -0.27121 -0.25276 -0.23799 -0.22170 -0.20235 -0.12185 -0.10524 -0.07483 -0.04881 -0.01121 0.01585 0.03420 0.03706 0.08686 0.09058 0.10123 0.10804 0.10827 0.12491 0.13094 0.13351 0.13733 0.14278 0.15233 0.16614 0.17311 0.18884 0.19588 0.20397 0.22703 0.22726 0.23079 0.23834 0.24932 0.25263 0.25663 0.26347 0.27179 0.28290 0.29951 0.30181 0.31163 0.32547 0.33230 0.33409 0.34081 0.34592 0.35679 0.35843 0.36322 0.37978 0.38430 0.38805 0.39357 0.40126 0.41396 0.41646 0.42903 0.43900 0.44917 0.45073 0.45286 0.46600 0.47594 0.48586 0.48615 0.51808 0.54488 0.54584 0.54696 0.56160 0.56404 0.58147 0.59569 0.59818 0.61504 0.62729 0.63291 0.66173 0.69345 0.70817 0.75289 0.76367 0.77271 0.78559 0.80332 0.81292 0.85327 0.86365 0.88411 0.91533 0.93891 0.94507 0.96732 0.98481 1.01665 1.04733 1.05662 1.06585 1.07966 1.10441 1.11758 1.15004 1.16969 1.17618 1.23706 1.25639 1.28473 1.31781 1.34736 1.36189 1.43909 1.45921 1.68222 1.74189 22.24628 22.42531 22.49221 22.54828 22.58442 22.60654 22.62465 22.66735 22.67966 22.71244 22.77319 31.27391 31.37577 31.43237 31.49665 41.50462 41.56225 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N N C C C C C C C C C C C H H H H H H H H -0.248888 -0.241172 -0.005767 -0.090290 -0.365464 0.007163 0.032527 0.215449 0.354457 0.136791 0.347337 -0.384008 -0.398814 -0.415349 -0.233448 -0.775336 -0.061607 0.282544 0.241390 0.284873 0.236147 0.216700 0.249389 0.249354 0.366024 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N N C C C C C C C C C C C -0.248888 -0.241172 -0.005767 -0.090290 0.000560 0.007163 0.032527 0.215449 0.354457 0.136791 0.347337 -0.101464 -0.157423 -0.130476 0.002699 -0.059894 -0.061607 0.00000 6.49891420e-01 -8.66361186e-01 -5.19471691e-04 2.33363003e+02 -4.84337645e+00 1.79214089e+02 -1.06702718e-02 9.54393233e-03 6.32825578e+01 -0.0005 0.0004 0.0009 2.4061 10.1519 18.2056 44.8290 58.1196 93.2803 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.5142 58.0198 93.2802 108.7883 116.6259 155.3635 207.8265 222.1007 242.1043 282.2010 318.5038 323.3726 376.2850 475.7075 491.3303 501.1461 517.0531 539.5088 593.3033 601.9927 640.3691 672.4302 685.8910 728.3643 746.6552 760.3767 812.6363 816.4961 848.6260 866.7135 895.5891 916.6120 933.9909 944.6209 987.1277 998.0320 1009.7954 1041.5005 1049.6547 1079.6879 1117.0360 1129.4329 1155.2237 1175.9786 1187.3308 1214.0496 1268.1865 1271.5166 1334.7292 1391.5245 1397.3627 1407.4853 1411.4536 1458.8132 1460.7510 1467.5738 1478.9417 1557.7035 1590.3574 1605.5128 1629.1107 2988.0449 3068.6913 3096.6303 3132.0936 3151.0136 3169.4028 3184.1800 3600.3462 8.8040 5.0060 6.2802 6.2137 1.0766 4.9573 4.2802 4.3354 4.8776 8.6286 6.2290 6.2263 6.3655 4.0496 8.3374 5.8112 6.3174 3.7476 6.5489 9.7455 9.6051 6.1748 3.7657 1.2533 4.4372 2.7153 5.7585 1.5826 7.1706 6.2842 1.5524 4.2105 1.3720 9.0261 8.5937 1.3423 1.8502 4.7295 1.5308 1.8503 6.9609 3.7416 4.4306 1.5239 2.2560 4.7257 1.7178 2.2909 4.9216 3.0453 1.8257 1.3793 2.9828 5.5385 1.0436 3.0224 1.2678 9.5808 7.7615 6.6262 8.4868 1.0366 1.0970 1.1008 1.0882 1.0911 1.0988 1.0929 1.0850 0.0103 0.0099 0.0322 0.0433 0.0086 0.0705 0.1089 0.1260 0.1684 0.4049 0.3723 0.3836 0.5310 0.5399 1.1858 0.8599 0.9951 0.6427 1.3582 2.0808 2.3207 1.6450 1.0438 0.3917 1.4575 0.9250 2.2405 0.6216 3.0426 2.7813 0.7336 2.0843 0.7051 4.7453 4.9337 0.7878 1.1116 3.0226 0.9937 1.2708 5.1174 2.8121 3.4837 1.2416 1.8738 4.1038 1.6277 2.1822 5.1658 3.4742 2.1004 1.6099 3.5011 6.9446 1.3120 3.8353 1.6338 13.6969 11.5661 10.0634 13.2708 5.4530 6.0864 6.2192 6.2896 6.3826 6.5030 6.5284 8.2861 6.7113 0.3712 2.7218 0.0117 0.4642 4.7984 3.6249 0.3312 0.3425 0.6727 4.2311 8.4760 0.1172 0.4779 2.1265 1.6575 6.8853 0.0987 6.2555 0.1539 5.9836 2.4087 0.4080 108.6660 6.0798 46.5901 6.2135 40.3017 19.9149 1.7529 29.1740 14.9219 0.1923 1.3258 24.9021 0.7223 1.0172 9.3583 7.6156 45.0332 13.0803 4.1583 12.2664 11.4249 22.3256 21.8499 0.3719 2.2451 258.5792 3.5992 16.9781 15.4367 11.4281 18.5524 14.7133 36.0950 9.3434 242.8453 5.6535 25.1027 78.1687 17.1327 11.1642 19.7154 9.3083 7.8747 18.2642 1.7486 155.9603 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 0.45 0.00 0.00 -0.44 0.00 0.00 0.30 0.00 0.00 -0.23 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 0.11 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.16 0.00 0.00 -0.11 0.00 0.00 0.13 0.00 0.00 0.09 0.01 -0.01 0.09 -0.01 0.01 0.09 0.00 0.00 0.56 0.00 0.00 -0.18 0.00 0.00 -0.08 0.00 0.00 -0.03 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 0.21 0.00 0.00 -0.08 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 0.19 0.00 0.00 0.13 0.00 0.00 -0.11 0.00 0.00 0.26 0.00 0.00 -0.23 0.00 0.00 -0.05 0.00 0.00 0.27 0.00 0.00 0.17 0.00 0.00 -0.09 0.00 0.00 0.42 0.00 0.00 -0.11 -0.18 0.03 -0.37 0.18 -0.03 -0.37 0.00 0.00 0.18 -0.04 -0.14 0.00 0.12 -0.06 0.00 -0.10 0.08 0.00 0.21 0.00 0.00 0.01 0.24 0.00 0.21 0.19 0.00 -0.04 -0.07 0.00 0.02 -0.04 0.00 -0.13 -0.01 0.00 0.07 -0.08 0.00 -0.01 -0.16 0.00 0.03 0.06 0.00 -0.12 0.08 0.00 0.04 -0.14 0.00 -0.04 0.12 0.00 -0.26 -0.07 0.00 0.02 -0.07 0.00 0.11 0.09 0.00 -0.17 0.12 0.00 0.08 -0.18 0.00 -0.04 0.18 0.00 -0.33 0.01 0.00 -0.27 -0.13 0.00 -0.27 -0.13 0.00 -0.04 0.37 0.00 0.00 0.00 -0.21 0.00 0.00 0.36 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 0.12 0.00 0.00 0.15 0.00 0.00 -0.12 0.00 0.00 -0.09 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.21 0.00 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 0.00 0.26 0.00 0.00 -0.15 0.00 0.00 -0.06 0.00 0.00 0.12 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 0.14 0.22 -0.07 0.44 -0.22 0.07 0.44 0.00 0.00 0.23 0.00 0.00 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