Gaussian 09 GINC-KIMIK2070 CBGUSER 000119162 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.07639999999998 -2 1 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.2,8.2,9.1,10.1/rA:18O1O1N2N2CCCCC3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s6;s3s7;s4s8s9;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6697.inp" -scrdir="/scratch/" chk=000119162.chk nprocshared=4 mem=3GB #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 000119162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 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 (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 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 3 4 9 10 6 7 11 12 8 13 14 9 15 16 10 17 18 10 1.369 1.369 1.2901 1.2901 1.5281 1.5243 1.0972 1.0959 1.5241 1.0971 1.0959 1.5023 1.0921 1.0973 1.5025 1.0921 1.0974 1.4969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 2 6 6 6 7 7 11 5 5 5 8 8 13 5 5 5 9 9 15 6 6 6 10 10 17 3 3 7 4 4 8 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 10 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 7 10 10 8 9 9 112.4785 112.4778 111.368 109.4794 109.4121 109.8145 109.4818 107.1902 111.384 109.4743 109.4074 109.8094 109.4806 107.1899 110.809 106.8874 109.6618 115.059 107.2593 107.0407 110.8173 106.8988 109.6532 115.0583 107.2533 107.0351 123.9348 118.9677 117.0842 123.9394 118.9596 117.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 5 5 15 15 16 16 6 6 17 17 18 18 3 3 7 7 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 7 10 8 9 8 13 14 8 13 14 8 13 14 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 3 10 3 10 3 10 4 9 4 9 4 9 4 8 4 8 0.7924 179.4239 0.7784 179.4607 60.4485 -61.1859 -178.3754 -61.1853 177.1803 59.9907 -178.381 59.9846 -57.205 -53.419 -179.4982 64.7999 68.0199 -58.0592 -173.7612 -174.5487 59.3721 -56.3298 -53.3765 -179.4681 64.8347 68.063 -58.0286 -173.7257 -174.5098 59.3986 -56.2985 -138.4333 42.9115 -17.0508 164.2939 101.8974 -76.7578 -138.4325 42.8625 -17.029 164.266 101.9076 -76.7974 -36.5272 142.2449 142.1976 -39.0304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2817 LenP2D= 10403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.62D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00317 0.00676 0.00715 0.01078 0.01306 0.02764 0.03064 0.03146 0.04223 0.04262 0.04745 0.05004 0.05102 0.05763 0.06052 0.07057 0.07704 0.08036 0.08871 0.09060 0.09607 0.11245 0.12212 0.16981 0.17501 0.23392 0.24185 0.25000 0.25001 0.27315 0.29117 0.29190 0.31540 0.31606 0.33230 0.33700 0.33977 0.33999 0.34014 0.34136 0.34494 0.34567 0.36855 0.39780 0.51178 0.55234 0.70031 0.73460 RFO step: Lambda=-1.44296932D-07. 1 2 0.00099451 0.00000058 0.00000041 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.64681 2.64681 2.57494 2.57494 2.93035 2.92358 2.10308 2.11441 2.92358 2.10308 2.11441 2.90936 2.10955 2.11270 2.90936 2.10955 2.11270 2.80447 2.02789 2.02790 1.93316 1.89113 1.92593 1.90044 1.94047 1.87080 1.93316 1.89113 1.92593 1.90044 1.94047 1.87080 1.97155 1.98464 1.88965 1.82711 1.92678 1.86085 1.97156 1.98463 1.88965 1.82711 1.92678 1.86085 2.08128 2.15930 2.04260 2.08128 2.15930 2.04260 -0.05662 3.08724 -0.05663 3.08723 1.02183 -1.06165 -3.10495 -1.06165 3.13806 1.09476 -3.10495 1.09476 -0.94854 -0.91262 -2.99184 1.22679 1.16524 -0.91397 -2.97854 -3.06064 1.14333 -0.92123 -0.91261 -2.99183 1.22679 1.16525 -0.91397 -2.97853 -3.06063 1.14333 -0.92123 -2.42386 0.71561 -0.25564 2.88384 1.74078 -1.40293 -2.42388 0.71560 -0.25565 2.88383 1.74077 -1.40294 -0.62264 2.52117 2.52117 -0.61820 0.00014 0.00014 0.00007 0.00007 -0.00006 0.00004 0.00001 -0.00002 0.00004 0.00001 -0.00002 -0.00005 -0.00001 0.00003 -0.00005 -0.00001 0.00003 -0.00004 0.00003 0.00003 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00024 0.00024 0.00009 0.00009 -0.00010 0.00012 0.00005 0.00008 0.00012 0.00005 0.00009 -0.00006 -0.00008 0.00015 -0.00006 -0.00008 0.00015 0.00015 -0.00010 -0.00009 -0.00009 -0.00001 0.00027 -0.00013 -0.00007 0.00004 -0.00009 -0.00001 0.00027 -0.00013 -0.00007 0.00004 0.00033 -0.00009 -0.00010 0.00013 0.00005 -0.00035 0.00033 -0.00009 -0.00010 0.00013 0.00005 -0.00035 -0.00021 0.00020 0.00002 -0.00021 0.00020 0.00002 -0.00004 -0.00027 -0.00004 -0.00027 -0.00011 0.00011 -0.00008 0.00012 0.00034 0.00015 -0.00008 0.00014 -0.00005 0.00010 -0.00025 0.00031 -0.00005 -0.00041 0.00016 -0.00013 -0.00048 0.00008 0.00010 -0.00025 0.00031 -0.00005 -0.00040 0.00016 -0.00013 -0.00048 0.00008 -0.00080 -0.00059 -0.00062 -0.00041 -0.00094 -0.00072 -0.00080 -0.00059 -0.00062 -0.00040 -0.00093 -0.00072 0.00139 0.00117 0.00117 0.00094 0.00012 0.00012 0.00005 0.00005 -0.00020 0.00005 0.00000 -0.00012 0.00004 0.00000 -0.00012 -0.00012 0.00002 0.00001 -0.00012 0.00002 0.00001 -0.00023 0.00003 0.00000 -0.00014 0.00011 0.00018 0.00010 -0.00022 -0.00001 -0.00015 0.00011 0.00018 0.00010 -0.00022 -0.00001 0.00011 -0.00002 -0.00003 -0.00006 0.00003 -0.00005 0.00011 -0.00002 -0.00003 -0.00006 0.00004 -0.00005 0.00014 -0.00016 0.00002 0.00014 -0.00016 0.00002 0.00011 -0.00025 0.00012 -0.00024 0.00019 0.00009 -0.00007 0.00008 -0.00002 -0.00017 -0.00007 -0.00017 -0.00033 -0.00013 -0.00013 -0.00004 -0.00002 -0.00002 0.00007 -0.00010 -0.00010 -0.00001 -0.00014 -0.00013 -0.00004 -0.00003 -0.00003 0.00006 -0.00011 -0.00011 -0.00001 -0.00055 -0.00022 -0.00055 -0.00021 -0.00062 -0.00028 -0.00054 -0.00021 -0.00054 -0.00021 -0.00061 -0.00027 0.00114 0.00079 0.00079 0.00044 0.00036 0.00035 0.00014 0.00014 -0.00029 0.00017 0.00005 -0.00004 0.00017 0.00005 -0.00004 -0.00018 -0.00005 0.00016 -0.00018 -0.00005 0.00016 -0.00008 -0.00007 -0.00009 -0.00024 0.00010 0.00045 -0.00003 -0.00029 0.00003 -0.00024 0.00010 0.00045 -0.00003 -0.00029 0.00003 0.00045 -0.00011 -0.00013 0.00007 0.00008 -0.00040 0.00045 -0.00011 -0.00013 0.00008 0.00008 -0.00040 -0.00007 0.00003 0.00004 -0.00008 0.00004 0.00004 0.00007 -0.00052 0.00008 -0.00051 0.00008 0.00020 -0.00015 0.00020 0.00032 -0.00003 -0.00015 -0.00003 -0.00037 -0.00003 -0.00038 0.00027 -0.00007 -0.00042 0.00023 -0.00023 -0.00058 0.00007 -0.00004 -0.00039 0.00027 -0.00008 -0.00043 0.00022 -0.00024 -0.00058 0.00007 -0.00136 -0.00081 -0.00117 -0.00062 -0.00155 -0.00101 -0.00134 -0.00080 -0.00116 -0.00061 -0.00154 -0.00099 0.00253 0.00196 0.00196 0.00138 2.64717 2.64716 2.57508 2.57508 2.93005 2.92375 2.10313 2.11437 2.92375 2.10313 2.11437 2.90918 2.10949 2.11286 2.90918 2.10949 2.11286 2.80439 2.02782 2.02781 1.93292 1.89123 1.92637 1.90041 1.94018 1.87083 1.93292 1.89123 1.92637 1.90041 1.94018 1.87083 1.97200 1.98453 1.88952 1.82718 1.92686 1.86045 1.97200 1.98452 1.88952 1.82719 1.92686 1.86045 2.08121 2.15933 2.04264 2.08121 2.15933 2.04264 -0.05656 3.08672 -0.05655 3.08672 1.02191 -1.06145 -3.10510 -1.06145 3.13838 1.09474 -3.10509 1.09474 -0.94891 -0.91265 -2.99222 1.22706 1.16517 -0.91440 -2.97831 -3.06087 1.14275 -0.92116 -0.91265 -2.99222 1.22706 1.16517 -0.91440 -2.97830 -3.06087 1.14275 -0.92116 -2.42522 0.71481 -0.25681 2.88322 1.73923 -1.40393 -2.42522 0.71481 -0.25681 2.88322 1.73923 -1.40394 -0.62011 2.52313 2.52313 -0.61682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000029 0.004259 0.000995 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.939553e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 3 4 9 10 6 7 11 12 8 13 14 9 15 16 10 17 18 10 1.4006 1.4006 1.3626 1.3626 1.5507 1.5471 1.1129 1.1189 1.5471 1.1129 1.1189 1.5396 1.1163 1.118 1.5396 1.1163 1.118 1.4841 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 2 6 6 6 7 7 11 5 5 5 8 8 13 5 5 5 9 9 15 6 6 6 10 10 17 3 3 7 4 4 8 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 9 10 7 11 12 11 12 12 8 13 14 13 14 14 9 15 16 15 16 16 10 17 18 17 18 18 7 10 10 8 9 9 116.1896 116.1901 110.7618 108.3538 110.3475 108.8873 111.1808 107.1889 110.762 108.3537 110.3474 108.8873 111.1808 107.1889 112.9616 113.7113 108.2689 104.6856 110.3964 106.619 112.9618 113.7112 108.2691 104.6857 110.3962 106.6188 119.2487 123.7186 117.0326 119.2488 123.7186 117.0325 -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 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 1 1 2 2 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 5 5 15 15 16 16 6 6 17 17 18 18 3 3 7 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 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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 0 132.07639999999998 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.2,8.2,9.1,10.1/rA:18O1O1N2N2CCCCC3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s6;s3s7;s4s8s9;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.498075 0.000000 1.368954 4.159729 0.000000 4.159572 1.368958 2.836001 0.000000 3.952845 4.898511 3.619033 4.174193 0.000000 4.898494 3.952957 4.174255 3.619145 1.528098 0.000000 2.652243 4.708505 2.466775 3.649643 1.524274 2.521080 0.000000 4.709004 2.652401 3.650135 2.466961 2.521188 1.524115 3.001211 0.000000 2.211055 3.615456 1.290070 2.403126 2.491439 2.907246 1.502287 2.558591 0.000000 3.615526 2.211035 2.403241 1.290051 2.907271 2.491568 2.558388 1.502453 1.496910 0.000000 4.006398 5.238594 3.719426 4.535815 1.097161 2.158011 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2.36921 2.02737 1.30306 1.29189 0.85065 -0.17964 0.04820 -0.33707 -0.21114 -0.11334 0.04196 0.06162 0.13289 -0.05892 0.04058 -0.05759 0.00196 -0.01055 -0.01544 0.00003 -0.00002 0.00005 0.00004 -0.00022 -0.00010 -0.00011 -0.00009 -0.00033 -0.00010 0.00702 -0.00481 0.03959 0.01038 0.06947 0.01608 0.08010 0.08785 -0.05646 0.04130 -0.05877 -0.12615 -0.04580 -0.01476 0.14492 -0.02819 -0.07998 -0.09235 0.08624 0.03263 -0.06360 0.05444 0.03022 -0.01391 0.05022 -0.02874 -0.00749 -0.00518 0.05668 -0.00411 -0.01849 0.02747 -0.04369 0.06439 0.03329 -0.02709 0.08211 -0.01996 0.05475 -0.01760 -0.02289 0.01001 -0.02218 0.01699 0.00441 -0.00832 -0.02125 0.04965 0.08562 -0.02952 -0.08722 -0.06728 0.06562 -0.04245 -0.02557 -0.01525 0.00738 0.01166 -0.05806 -0.04969 0.08824 0.00981 -0.00910 -0.01187 0.06188 0.00758 -0.01002 -0.07889 -0.01543 0.00246 -0.00610 0.14540 0.03589 -0.13348 0.04969 -0.20045 0.07033 0.05059 0.25244 0.35566 0.26068 0.17535 -0.06715 0.29308 -0.15474 0.32934 -0.06469 0.57626 0.62367 -0.60344 0.64221 -0.52309 -0.29403 -0.07607 0.08248 -0.08168 0.01835 -0.00259 -0.00402 0.00258 -0.00669 0.00442 -0.00545 -0.00073 0.00093 -0.00326 -0.00041 0.00007 -0.00014 -0.00064 0.00017 0.00043 0.00258 0.00176 0.00032 0.00117 -0.00004 0.01111 -0.00533 0.00068 0.01462 0.02287 0.02703 0.04408 -0.04425 0.02047 -0.03863 -0.08772 -0.06454 0.00809 0.09353 -0.04618 -0.09933 -0.07847 0.07605 0.03862 -0.09653 0.10262 0.03463 -0.00682 0.04962 -0.04826 -0.02044 -0.01581 0.33456 -0.25003 -0.09363 0.49460 -0.53214 0.19203 0.51808 -0.74796 0.59488 0.81479 0.68120 -0.51508 -0.65157 0.37170 -0.99057 -0.23767 -0.71049 -0.59727 -0.00283 0.32295 1.00120 -0.57157 -0.45911 -0.72700 0.22515 -0.57894 -1.09050 -0.26601 0.04961 -0.73770 -0.67334 -0.26123 0.93729 0.85619 -0.26398 0.39079 0.97090 0.10909 -0.00284 -0.68806 -0.04910 0.20335 -1.42815 -0.20981 0.33782 -0.32482 -0.34832 -0.45639 -0.18978 -1.20724 -0.38983 -1.15688 -1.26508 -1.33089 -0.03041 -1.04965 0.26308 -0.57405 0.18132 -1.93292 -1.39674 0.70022 -1.57037 -0.02751 0.52158 0.19460 0.16134 0.50138 -0.08057 0.02826 0.04064 0.01758 -0.09459 -0.05527 0.03654 0.02690 0.00202 0.03228 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13259 0.85932 0.95101 0.93462 0.86715 1.29544 1.16742 0.30640 0.56306 0.54366 1.13259 0.85932 0.95101 0.93461 0.86710 1.29546 1.16744 0.30635 0.56308 0.54370 1.16003 0.83000 0.91410 0.73934 0.86132 1.09755 0.86369 0.01559 0.28761 0.29104 1.16003 0.83000 0.91412 0.73931 0.86136 1.09757 0.86362 0.01559 0.28757 0.29105 1.17433 0.81418 0.72990 0.58699 0.87321 0.88573 0.89491 0.09591 0.15376 0.19739 1.17433 0.81418 0.72991 0.58690 0.87323 0.88576 0.89493 0.09584 0.15379 0.19745 1.17425 0.81415 0.72913 0.58726 0.92642 0.87588 0.88083 0.19660 0.13177 0.18152 1.17425 0.81415 0.72913 0.58726 0.92640 0.87589 0.88083 0.19660 0.13184 0.18148 1.17427 0.81403 0.75106 0.33936 0.88778 0.85363 0.87378 -0.00294 0.10109 0.27780 1.17427 0.81403 0.75106 0.33945 0.88776 0.85358 0.87379 -0.00292 0.10115 0.27782 0.52010 0.30454 0.52608 0.35272 0.52011 0.30454 0.52610 0.35267 0.51440 0.28304 0.51968 0.32449 0.51441 0.28301 0.51967 0.32455 0.0011 -10.2563 0.0002 10.2563 -118.9243 -91.1399 -64.7102 -0.0004 2.7184 0.0001 -27.3328 0.4516 26.8812 -0.0004 2.7184 0.0001 0.0140 8.0167 0.0004 -0.0070 -62.2845 0.0120 0.0000 6.3567 0.0024 7.9021 -1493.0408 -969.6118 -130.3964 0.0164 7.2314 0.0034 -0.0038 -9.3598 -0.0052 -434.6328 -205.8848 -169.1429 0.0172 7.0194 0.0027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.2,8.2,9.1,10.1/rA:18O1O1N2N2CCCCC3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s6;s3s7;s4s8s9;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.788602 0.000000 1.400631 4.423859 0.000000 4.423857 1.400632 3.076244 0.000000 4.091314 5.063449 3.726122 4.318964 0.000000 5.063433 4.091335 4.318960 3.726129 1.550672 0.000000 2.735349 4.872892 2.505380 3.786702 1.547092 2.549297 0.000000 4.872883 2.735363 3.786701 2.505382 2.549299 1.547092 3.001797 0.000000 2.345859 3.750658 1.362600 2.510817 2.573353 2.978810 1.539566 2.578676 0.000000 3.750653 2.345866 2.510817 1.362600 2.978813 2.573356 2.578678 1.539566 1.484061 0.000000 4.161776 5.352282 3.813311 4.646200 1.112904 2.174847 2.178702 2.778312 2.868856 3.293659 0.000000 4.745723 6.050696 4.623598 5.337194 1.118896 2.205244 2.212760 3.523831 3.543845 4.029244 1.796236 0.000000 5.352270 4.161804 4.646201 3.813326 2.174845 1.112904 2.778307 2.178702 3.293660 2.868863 3.087462 2.538804 0.000000 6.050677 4.745745 5.337187 4.623604 2.205244 1.118895 3.523829 2.212760 4.029241 3.543846 2.538805 2.518206 1.796236 0.000000 2.162032 5.784075 2.507421 4.599261 2.242470 3.543789 1.116325 3.976454 2.118456 3.451030 2.528052 2.647696 3.843221 4.413242 0.000000 3.242830 5.100448 3.109162 4.038410 2.174351 2.860101 1.117991 3.498779 2.195428 3.026870 3.088638 2.484778 2.634566 3.848533 1.791641 0.000000 5.784067 2.162053 4.599261 2.507426 3.543789 2.242469 3.976450 1.116325 3.451028 2.118457 3.843225 4.413242 2.528049 2.647695 5.004015 4.286742 0.000000 5.100443 3.242830 4.038411 3.109155 2.860110 2.174352 3.498788 1.117991 3.026873 2.195426 2.634579 3.848541 3.088638 2.484777 4.286758 4.235333 1.791640 0.000000 1.6698481 1.1341574 0.7072727 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2804 LenP2D= 10300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.75D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 113 113 113 113 113 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -492.208602213010 -492.049834912815 0.158767300195 -492.141381567564 -0.091546654749 -491.816134520583 0.325247046981 -492.523908333073 -0.707773812490 -492.534247023356 -0.010338690284 -492.543176062004 -0.008929038648 -492.543193831231 -0.000017769227 -492.543384104343 -0.000190273112 -492.543393452958 -0.000009348616 -492.543394920082 -0.000001467123 -492.543395727965 -0.000000807883 -492.543357374481 0.000038353484 -492.543357492198 -0.000000117717 -492.543357458361 0.000000033837 -492.543357499533 -0.000000041171 -492.543357502234 -0.000000002701 -492.543357502694 -0.000000000460 -492.543357502723 -0.000000000028 -492.543357502714 0.000000000009 -492.543357502714 -0.000000000001 -492.543357503 21 4.912886447794e+02 -2.214236501104e+03 7.134577941626e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24058623. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.45338814e-04 -4.03513308e+00 6.81519298e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.038552256 0.014971024 -0.001922082 0.038553828 0.014975883 0.001908897 -0.028158516 0.039265595 0.017439784 0.028182289 0.039276970 -0.017432201 0.006063675 -0.004829725 -0.008398017 -0.006080088 -0.004896200 0.008344748 0.000391425 -0.010455070 0.001941559 -0.000441031 -0.010308005 -0.001857928 0.053487016 -0.035420393 0.000635502 -0.053480501 -0.035500142 -0.000615610 -0.001391977 0.001584438 0.009030391 -0.006040838 -0.013629055 -0.004519303 0.001386685 0.001571615 -0.009048534 0.006060453 -0.013651287 0.004525078 -0.010735281 0.013552126 0.002913949 -0.000025755 -0.005032291 -0.013002843 0.010742481 0.013544441 -0.002930431 0.000038391 -0.005019923 0.012987040 0.053487016 0.018802411 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -492.571813463084 -492.571844671667 -0.000031208583 -492.571844824924 -0.000000153257 -492.571844983262 -0.000000158338 -492.571845201236 -0.000000217974 -492.571845209740 -0.000000008504 -492.571845211123 -0.000000001383 -492.571845211198 -0.000000000075 -492.571845211204 -0.000000000006 -492.571845211204 0.000000000000 -492.571845211 10 4.903170457349e+02 -2.184665305920e+03 6.990178521177e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24056133. IVT= 60346 IEndB= 60346 NGot= 402653184 MDV= 379564548 LenX= 379564548 LenY= 379550651 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.00374 0.07420 0.10439 0.09589 0.45361 0.26716 0.25219 0.29718 0.08791 -0.18020 -0.19205 0.14457 0.45241 0.59234 0.65824 0.64396 -0.59635 0.05664 -0.15774 0.06901 -0.10929 0.01923 -0.00288 -0.00396 -0.00523 -0.00796 0.00152 0.00132 -0.00356 0.00133 0.00342 -0.00045 -0.00011 -0.00019 -0.00075 0.00015 -0.00054 0.00084 0.00278 0.00067 0.00087 0.00222 -0.00517 -0.00502 0.00103 -0.01858 -0.01781 0.02254 0.03796 -0.05273 0.03224 -0.01847 -0.09561 -0.00010 0.04515 0.11324 0.00504 0.04103 0.12256 -0.06422 -0.03261 -0.10812 -0.09914 0.02878 -0.02507 0.06731 0.06307 0.00826 0.03824 0.26825 -0.31048 -0.14363 -0.44591 -0.55434 -0.13552 0.23798 -0.64945 0.51313 -0.74659 -0.97190 0.32227 -0.00004 0.69171 1.05682 -0.06179 0.89185 -0.44962 0.01190 0.15176 -0.90804 -0.27920 -0.49870 -0.13072 -0.52126 -0.75922 -0.95905 -0.08419 -0.69735 -0.68720 -0.30559 0.18841 -1.04252 -0.10181 -0.66435 -0.17474 0.12149 -0.98623 0.38105 -0.48557 -0.01740 -1.13747 -0.26131 -0.20448 -0.79449 0.15347 0.48002 0.22398 0.04310 -1.01449 -0.66798 -0.89994 -0.65590 -1.37477 -1.33987 -0.35298 0.41570 0.42846 -0.28022 -1.36839 -1.36290 -0.96969 -1.63666 0.21779 -0.11060 0.55324 0.20915 0.62847 -0.08465 0.02261 0.03427 -0.00953 -0.09099 -0.04364 0.00462 0.05186 0.00595 -0.03543 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13266 0.85926 0.95717 0.94358 0.85718 1.28132 1.16192 0.31363 0.56076 0.53759 1.13266 0.85926 0.95717 0.94358 0.85718 1.28134 1.16191 0.31363 0.56077 0.53759 1.16017 0.82994 0.91595 0.79194 0.83271 1.07382 0.85474 0.02199 0.32104 0.31390 1.16017 0.82994 0.91595 0.79194 0.83272 1.07383 0.85473 0.02199 0.32104 0.31390 1.17440 0.81422 0.72773 0.60999 0.85963 0.87444 0.88706 0.08384 0.14906 0.20084 1.17440 0.81422 0.72773 0.60999 0.85963 0.87444 0.88706 0.08384 0.14905 0.20084 1.17430 0.81420 0.72249 0.62678 0.93037 0.85499 0.86593 0.22114 0.11214 0.19501 1.17430 0.81420 0.72249 0.62678 0.93037 0.85500 0.86593 0.22115 0.11214 0.19501 1.17440 0.81409 0.75117 0.38646 0.87490 0.82787 0.85410 -0.02398 0.08508 0.27909 1.17440 0.81409 0.75117 0.38646 0.87490 0.82787 0.85411 -0.02397 0.08507 0.27910 0.51387 0.31768 0.51643 0.36927 0.51387 0.31768 0.51643 0.36927 0.49750 0.28834 0.51280 0.34107 0.49750 0.28835 0.51280 0.34107 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C H H H H H H H H -0.605076 -0.605077 -0.116210 -0.116210 -0.381192 -0.381191 -0.517363 -0.517362 -0.023185 -0.023186 0.168449 0.114293 0.168448 0.114293 0.214159 0.146126 0.214158 0.146126 -2.00000 -1.25973995e-04 -3.94815029e+00 3.64698299e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 -10.0352 0.0001 10.0352 -122.8527 -92.5516 -65.3281 -0.0014 0.8838 -0.0003 -29.2752 1.0258 28.2493 -0.0014 0.8838 -0.0003 -0.0160 7.4876 0.0075 -0.0089 -66.5151 0.0025 -0.0035 6.3351 0.0034 5.5935 -1652.3890 -1016.2354 -129.2416 -0.0185 -18.9921 -0.0107 -0.0121 -19.5455 -0.0109 -471.6772 -220.8951 -175.5879 -0.0038 1.5707 -0.0009 0 -492.5718452 8.249E-9 5.373E-5 -21.7653783,0.7626829,21.0026954,-0.0010517,0.6570494,-0.0002205 C01 [X(C6H8N2O2)] 0.0000884 -4.25742 -0.0001063 @ -0.000135630 -0.000001574 -0.000031553 0.000134266 -0.000003160 0.000031697 0.000085447 0.000051940 0.000019277 -0.000085751 0.000053243 -0.000019501 0.000103271 -0.000093238 0.000000514 -0.000103114 -0.000093594 -0.000000670 0.000053000 0.000105786 0.000050001 -0.000052936 0.000106301 -0.000049411 0.000039985 -0.000081766 -0.000011177 -0.000039102 -0.000081940 0.000010847 -0.000013632 0.000006215 0.000004028 -0.000027550 0.000035004 -0.000001908 0.000013649 0.000006209 -0.000003982 0.000027704 0.000034906 0.000001937 0.000009623 -0.000006297 -0.000015074 -0.000002736 -0.000015704 -0.000033738 -0.000009235 -0.000006371 0.000015074 0.000002740 -0.000015960 0.000033639 132.07639999999998 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.2,8.2,9.1,10.1/rA:18O1O1N2N2CCCCC3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s6;s3s7;s4s8s9;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000119162 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H8N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.07639999999998 -2 1 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.2,8.2,9.1,10.1/rA:18O1O1N2N2CCCCC3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s6;s3s7;s4s8s9;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7199.inp" -scrdir="/scratch/" chk=000119162-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 000119162 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 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 (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| 0.000141 0.000053 0.013111 0.004102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.662423e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 502.7585930904 116 272 116 38 38 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.2,8.2,9.1,10.1/rA:18O1O1N2N2CCCCC3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s6;s3s7;s4s8s9;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.788601 0.000000 1.400631 4.423858 0.000000 4.423857 1.400632 3.076244 0.000000 4.091314 5.063449 3.726122 4.318964 0.000000 5.063433 4.091335 4.318960 3.726129 1.550672 0.000000 2.735350 4.872891 2.505380 3.786701 1.547092 2.549296 0.000000 4.872883 2.735362 3.786701 2.505381 2.549299 1.547092 3.001796 0.000000 2.345859 3.750658 1.362600 2.510817 2.573353 2.978810 1.539566 2.578676 0.000000 3.750653 2.345865 2.510817 1.362600 2.978813 2.573356 2.578677 1.539566 1.484061 0.000000 4.161776 5.352281 3.813311 4.646199 1.112904 2.174846 2.178702 2.778312 2.868855 3.293659 0.000000 4.745724 6.050696 4.623599 5.337193 1.118896 2.205244 2.212761 3.523831 3.543845 4.029245 1.796236 0.000000 5.352271 4.161804 4.646201 3.813325 2.174845 1.112904 2.778307 2.178702 3.293661 2.868864 3.087462 2.538803 0.000000 6.050677 4.745744 5.337187 4.623604 2.205243 1.118896 3.523828 2.212760 4.029241 3.543846 2.538805 2.518206 1.796237 0.000000 2.162032 5.784075 2.507422 4.599261 2.242470 3.543789 1.116326 3.976454 2.118456 3.451031 2.528053 2.647696 3.843221 4.413242 0.000000 3.242831 5.100447 3.109162 4.038410 2.174351 2.860100 1.117991 3.498778 2.195428 3.026870 3.088638 2.484779 2.634565 3.848532 1.791642 0.000000 5.784067 2.162053 4.599261 2.507426 3.543789 2.242468 3.976449 1.116324 3.451028 2.118456 3.843225 4.413241 2.528049 2.647695 5.004015 4.286741 0.000000 5.100443 3.242830 4.038412 3.109156 2.860110 2.174352 3.498788 1.117992 3.026873 2.195426 2.634579 3.848541 3.088639 2.484776 4.286759 4.235333 1.791640 0.000000 C6H8N2O2(2-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.07639999999998 AuxInfo=1/0/N:5,6,7,8,9,10,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:5.3,6.3,7.2,8.2,9.1,10.1/rA:18O1O1N2N2CCCCC3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s6;s3s7;s4s8s9;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;; 1.6698482 1.1341576 0.7072728 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= 2926 NPrTT= 15112 LenC2= 2804 LenP2D= 10300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.75D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 113 113 113 113 113 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -492.264928279234 -492.143201140094 0.121727139140 -492.212092472333 -0.068891332239 -491.742916623790 0.469175848543 -492.554473930574 -0.811557306784 -492.563544240509 -0.009070309936 -492.571518508298 -0.007974267789 -492.571704949425 -0.000186441127 -492.571772165991 -0.000067216566 -492.571772974668 -0.000000808677 -492.571840005357 -0.000067030689 -492.571839125198 0.000000880159 -492.571840123411 -0.000000998214 -492.571840115402 0.000000008009 -492.571840130540 -0.000000015138 -492.571840140212 -0.000000009672 -492.571840140309 -0.000000000097 -492.571840140359 -0.000000000049 -492.571840140352 0.000000000006 -492.571840140 19 4.903170658938e+02 -2.184665393689e+03 6.990178945640e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24056325. IVT= 60538 IEndB= 60538 NGot= 402653184 MDV= 379564356 LenX= 379564356 LenY= 379550459 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24050435. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.20D-15 1.75D-09 XBig12= 8.34D+02 2.68D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.20D-15 1.75D-09 XBig12= 5.97D+02 3.84D+00. 54 vectors produced by pass 2 Test12= 5.20D-15 1.75D-09 XBig12= 1.95D+00 2.62D-01. 54 vectors produced by pass 3 Test12= 5.20D-15 1.75D-09 XBig12= 3.53D-03 1.38D-02. 42 vectors produced by pass 4 Test12= 5.20D-15 1.75D-09 XBig12= 1.24D-06 1.81D-04. 5 vectors produced by pass 5 Test12= 5.20D-15 1.75D-09 XBig12= 1.81D-10 1.60D-06. 2 vectors produced by pass 6 Test12= 5.20D-15 1.75D-09 XBig12= 1.13D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 265 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.541 0.000 105.714 0.679 0.000 60.674 415.137 0.001 195.197 22.685 0.000 105.592 (Enter /mnt/data/applications/G09/g09/l716.exe) PT425.900S 2017-08-22T14:03:20.000+02:00 -18.35904 -18.35904 -13.67054 -13.67053 -9.63362 -9.63354 -9.59523 -9.59522 -9.57202 -9.57188 -0.55263 -0.54701 -0.45667 -0.38247 -0.37256 -0.31449 -0.28741 -0.23704 -0.18881 -0.14332 -0.11671 -0.09404 -0.05903 -0.05152 -0.04965 -0.03993 -0.02832 -0.01620 -0.00142 0.03053 0.04019 0.05412 0.09341 0.10204 0.15506 0.20682 0.21107 0.21696 0.29694 0.32659 0.35976 0.37575 0.38127 0.39553 0.41417 0.42639 0.42663 0.44644 0.46627 0.47209 0.47781 0.48071 0.49943 0.50932 0.51933 0.53684 0.55163 0.56542 0.58226 0.59885 0.62411 0.65057 0.65256 0.67480 0.68881 0.71340 0.71533 0.73230 0.74649 0.78586 0.79790 0.80013 0.80936 0.82399 0.85471 0.86658 0.90430 0.92408 0.92420 0.95250 0.98231 0.98567 1.00165 1.05908 1.09033 1.09052 1.10120 1.13468 1.22153 1.22792 1.23218 1.24665 1.25935 1.35437 1.37277 1.38529 1.39798 1.44434 1.47882 1.54547 1.62398 1.65432 1.74193 1.75405 1.89534 1.95412 22.70671 22.86577 22.89433 22.95094 22.98006 23.02104 31.84972 31.85779 41.85882 41.87468 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C H H H H H H H H -0.605075 -0.605076 -0.116205 -0.116206 -0.381139 -0.381139 -0.517410 -0.517409 -0.023192 -0.023193 0.168433 0.114282 0.168432 0.114282 0.214167 0.146139 0.214166 0.146140 -2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N C C C C C C -0.605075 -0.605076 -0.116205 -0.116206 -0.098424 -0.098424 -0.157103 -0.157103 -0.023192 -0.023193 -2.00000 -3.84974969e-05 4.25741560e+00 2.10106060e-06 1.41540659e+02 8.39941121e-05 1.05714353e+02 6.78748084e-01 3.97186993e-05 6.06735955e+01 -17.6644 -15.6942 -0.0007 -0.0002 0.0006 8.7451 67.0402 106.2362 172.1191 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 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 66.8352 106.2187 172.1101 186.4378 273.0707 292.4862 331.9297 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