Gaussian 09 GINC-KIMIK2077 CBGUSER 000201544 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 146.0831 0 1 AuxInfo=1/0/N:11,9,10,7,6,8,4,3,5,1,2/E:(10,11)/CRV:4.3,5.3,6.3,7.2,10.1,11.1/rA:20O1O1NN2NC3C3C3CCCHHHHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4s5;s6;s3;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18112.inp" -scrdir="/scratch/" chk=000201544.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 000201544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 1 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 (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 1 2 3 3 3 4 4 5 6 6 7 9 9 9 10 10 10 11 11 11 5 5 6 8 10 7 8 8 7 9 11 12 13 14 15 16 17 18 19 20 1.2095 1.2293 1.3875 1.4126 1.4648 1.3728 1.3727 1.4613 1.4294 1.4732 1.4773 1.1016 1.1028 1.1017 1.1053 1.1051 1.1157 1.0996 1.1049 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 7 1 1 2 3 3 7 4 4 6 3 3 4 6 6 6 12 12 13 3 3 3 15 15 16 7 7 7 18 18 19 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 10 10 8 2 8 8 7 9 9 6 11 11 4 5 5 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 106.7992 125.4639 127.7368 106.3801 124.7609 118.7973 116.4418 106.3458 124.1047 129.5495 109.9594 122.7975 127.2431 110.5155 125.9777 123.5067 112.0984 111.0669 112.0377 106.8578 107.6265 106.8536 110.862 110.8791 111.1511 108.7515 107.4969 107.5649 111.5789 111.1509 111.5828 107.0181 108.2536 107.0252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 6 6 10 10 6 6 6 8 8 8 8 8 7 7 1 1 2 2 3 3 9 9 3 3 3 7 7 7 4 4 4 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 7 9 7 9 4 5 4 5 15 16 17 15 16 17 6 11 3 5 3 4 3 4 4 11 4 11 12 13 14 12 13 14 18 19 20 18 19 20 0.0312 179.9963 179.9036 -0.1313 -0.0317 -179.99 -179.9003 0.1414 -62.0914 58.8102 178.4078 117.7541 -121.3443 -1.7467 0.0018 -179.9998 0.0183 179.9779 -179.8144 0.2324 0.1846 -179.7686 -0.0212 179.9806 -179.9838 0.018 59.6023 179.062 -61.5245 -120.441 -0.9814 118.4322 -119.247 0.1252 119.5091 60.751 -179.8767 -60.4928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3397 LenP2D= 12147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.32D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00835 0.00880 0.01066 0.01120 0.01271 0.01354 0.01444 0.01482 0.01718 0.01882 0.07209 0.07249 0.07483 0.07525 0.07580 0.07618 0.09682 0.15173 0.15837 0.16000 0.16000 0.16000 0.16001 0.16004 0.16066 0.16248 0.20260 0.24090 0.25000 0.25000 0.25002 0.25030 0.26834 0.29708 0.32120 0.33109 0.33126 0.33170 0.33388 0.33504 0.33552 0.33727 0.33824 0.34374 0.35143 0.36116 0.36601 0.40210 0.43115 0.47995 0.48960 0.63994 0.68534 0.96292 RFO step: Lambda=-3.67179319D-06. 1 2 3 0.00134134 0.00000118 0.00000000 0.00000109 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.42999 2.47347 2.64650 2.65359 2.79264 2.62283 2.55154 2.73361 2.67836 2.83016 2.83983 2.09137 2.08138 2.09165 2.08624 2.08583 2.07207 2.08966 2.08096 2.08961 1.84857 2.14933 2.28527 1.84524 2.15777 2.06212 2.06330 1.85499 2.14785 2.28035 1.91973 2.12410 2.23935 1.95625 2.18761 2.13932 1.95717 1.91211 1.95709 1.88153 1.87187 1.88087 1.91668 1.91526 1.89799 1.90261 1.91440 1.91692 1.95299 1.90157 1.95356 1.88811 1.87740 1.88806 0.00031 3.14107 3.13732 -0.00510 -0.00024 -3.14070 -3.13675 0.00597 -1.07143 1.01968 3.11683 2.06433 -2.12774 -0.03059 0.00014 3.14125 0.00006 3.14056 -3.14049 0.00235 0.00034 -3.14001 -0.00028 -3.14135 -3.14096 0.00116 1.03739 3.12580 -1.06986 -2.10525 -0.01685 2.07069 -2.08655 0.00045 2.08774 1.05446 3.14146 -1.05443 -0.00038 -0.00029 -0.00048 -0.00014 -0.00021 -0.00033 0.00046 -0.00048 0.00015 -0.00011 0.00007 0.00007 0.00002 0.00007 -0.00003 -0.00002 -0.00002 0.00008 0.00001 0.00008 0.00012 0.00027 -0.00039 -0.00002 -0.00028 0.00046 -0.00018 0.00009 -0.00002 -0.00007 -0.00004 0.00003 0.00001 -0.00015 -0.00037 0.00052 0.00004 -0.00002 0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00004 0.00005 0.00001 0.00001 0.00009 -0.00001 0.00007 -0.00005 -0.00006 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00005 -0.00005 0.00004 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00051 -0.00049 -0.00024 0.00015 -0.00013 -0.00009 0.00044 -0.00072 0.00016 -0.00019 -0.00032 -0.00008 -0.00003 -0.00007 0.00004 0.00004 0.00020 -0.00009 -0.00002 -0.00009 0.00032 0.00022 -0.00054 -0.00008 0.00077 -0.00014 -0.00062 -0.00020 0.00022 -0.00003 0.00022 -0.00015 -0.00007 -0.00026 -0.00023 0.00050 0.00006 0.00037 0.00004 -0.00029 0.00006 -0.00027 0.00030 0.00032 -0.00006 0.00014 -0.00035 -0.00036 0.00003 0.00028 0.00003 -0.00024 0.00012 -0.00025 0.00001 -0.00006 0.00012 0.00005 0.00001 0.00004 -0.00011 -0.00008 -0.00036 0.00020 -0.00008 -0.00022 0.00034 0.00006 0.00004 0.00007 -0.00003 -0.00006 -0.00038 -0.00034 0.00037 0.00041 -0.00003 -0.00007 0.00005 0.00002 0.00020 0.00012 0.00005 0.00010 0.00003 -0.00004 0.00004 -0.00005 -0.00015 0.00008 -0.00001 -0.00011 -0.00015 -0.00005 -0.00103 0.00003 -0.00043 -0.00072 0.00090 -0.00096 0.00018 -0.00026 0.00036 0.00027 0.00008 0.00026 -0.00010 -0.00009 -0.00033 0.00028 0.00003 0.00029 0.00019 0.00034 -0.00054 0.00036 -0.00218 0.00171 0.00046 0.00046 -0.00022 -0.00024 -0.00038 0.00021 0.00017 -0.00063 -0.00044 0.00108 0.00024 -0.00036 0.00024 -0.00001 -0.00012 0.00000 -0.00031 -0.00032 -0.00016 0.00044 0.00016 0.00017 0.00060 -0.00031 0.00049 -0.00021 -0.00037 -0.00024 -0.00015 0.00022 -0.00046 -0.00009 -0.00038 -0.00042 -0.00004 -0.00007 0.00072 0.00088 0.00080 0.00032 0.00048 0.00041 -0.00083 -0.00079 0.00075 0.00079 -0.00022 -0.00026 -0.00051 -0.00055 0.00061 0.00057 0.00020 0.00015 0.00035 0.00025 0.00016 0.00083 0.00072 0.00064 -0.00050 -0.00059 -0.00079 -0.00044 -0.00054 -0.00074 -0.00066 -0.00054 -0.00127 0.00018 -0.00056 -0.00081 0.00134 -0.00167 0.00034 -0.00045 0.00004 0.00019 0.00005 0.00018 -0.00005 -0.00005 -0.00014 0.00019 0.00001 0.00019 0.00051 0.00056 -0.00108 0.00028 -0.00141 0.00157 -0.00016 0.00026 0.00000 -0.00026 -0.00016 0.00006 0.00010 -0.00090 -0.00067 0.00157 0.00031 0.00001 0.00028 -0.00031 -0.00007 -0.00027 -0.00001 0.00000 -0.00021 0.00059 -0.00018 -0.00019 0.00063 -0.00002 0.00052 -0.00046 -0.00026 -0.00049 -0.00014 0.00016 -0.00034 -0.00004 -0.00037 -0.00038 -0.00015 -0.00015 0.00036 0.00108 0.00072 0.00011 0.00082 0.00047 -0.00080 -0.00072 0.00072 0.00072 -0.00060 -0.00060 -0.00014 -0.00014 0.00058 0.00050 0.00025 0.00017 0.00055 0.00037 0.00021 0.00093 0.00075 0.00059 -0.00045 -0.00065 -0.00094 -0.00036 -0.00055 -0.00085 2.42932 2.47292 2.64523 2.65377 2.79208 2.62202 2.55289 2.73193 2.67869 2.82971 2.83987 2.09156 2.08143 2.09183 2.08619 2.08578 2.07193 2.08985 2.08097 2.08981 1.84908 2.14989 2.28419 1.84552 2.15635 2.06369 2.06314 1.85525 2.14785 2.28009 1.91957 2.12416 2.23945 1.95536 2.18693 2.14090 1.95748 1.91212 1.95737 1.88122 1.87181 1.88060 1.91667 1.91526 1.89778 1.90319 1.91422 1.91673 1.95362 1.90155 1.95409 1.88765 1.87714 1.88757 0.00017 3.14123 3.13698 -0.00514 -0.00061 -3.14108 -3.13690 0.00581 -1.07107 1.02076 3.11755 2.06444 -2.12692 -0.03013 -0.00066 3.14053 0.00078 3.14128 -3.14109 0.00175 0.00020 -3.14016 0.00030 -3.14085 -3.14071 0.00132 1.03794 3.12617 -1.06964 -2.10432 -0.01610 2.07128 -2.08701 -0.00020 2.08679 1.05410 3.14091 -1.05529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000520 0.000155 0.005821 0.001341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.230406e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 3 3 4 4 5 6 6 7 9 9 9 10 10 10 11 11 11 5 5 6 8 10 7 8 8 7 9 11 12 13 14 15 16 17 18 19 20 1.2859 1.3089 1.4005 1.4042 1.4778 1.3879 1.3502 1.4466 1.4173 1.4977 1.5028 1.1067 1.1014 1.1069 1.104 1.1038 1.0965 1.1058 1.1012 1.1058 -DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 6 6 8 7 1 1 2 3 3 7 4 4 6 3 3 4 6 6 6 12 12 13 3 3 3 15 15 16 7 7 7 18 18 19 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 10 10 8 2 8 8 7 9 9 6 11 11 4 5 5 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 105.9153 123.1477 130.9364 105.7242 123.631 118.1508 118.2182 106.2829 123.0626 130.6545 109.9927 121.702 128.3054 112.085 125.3407 122.5742 112.1377 109.5559 112.1329 107.8036 107.2505 107.7661 109.8174 109.7363 108.7468 109.0113 109.6871 109.8313 111.8981 108.9519 111.9309 108.1808 107.5669 108.1777 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 8 8 10 10 6 6 10 10 6 6 6 8 8 8 8 8 7 7 1 1 2 2 3 3 9 9 3 3 3 7 7 7 4 4 4 6 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 10 10 7 7 8 8 8 8 8 8 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 7 9 7 9 4 5 4 5 15 16 17 15 16 17 6 11 3 5 3 4 3 4 4 11 4 11 12 13 14 12 13 14 18 19 20 18 19 0.0175 179.9701 179.7552 -0.2923 -0.0136 -179.9489 -179.7228 0.342 -61.3887 58.4235 178.5811 118.2773 -121.9105 -1.7529 0.008 179.9803 0.0035 179.9409 -179.9366 0.1346 0.0194 -179.9094 -0.0163 -179.9862 -179.9639 0.0662 59.4379 179.0949 -61.2983 -120.6222 -0.9652 118.6416 -119.5507 0.0257 119.6186 60.4161 179.9925 -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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:11,9,10,7,6,8,4,3,5,1,2/E:(10,11)/CRV:4.3,5.3,6.3,7.2,10.1,11.1/rA:20O1O1NN2NC3C3C3CCCHHHHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4s5;s6;s3;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.160907 0.000000 3.620986 2.838871 0.000000 2.803000 3.563042 2.288857 0.000000 1.209453 1.229347 2.560469 2.496916 0.000000 4.534360 4.169591 1.387495 2.295052 3.666618 0.000000 4.125986 4.474706 2.254921 1.372752 3.607769 1.429403 0.000000 2.302374 2.290542 1.412553 1.372742 1.461305 2.247965 2.198117 0.000000 5.974205 5.350423 2.527405 3.732288 5.033062 1.473218 2.625891 3.672815 0.000000 4.369323 2.827013 1.464763 3.709212 3.167608 2.535542 3.680355 2.583313 3.063497 0.000000 5.281911 5.909999 3.694976 2.502766 4.958799 2.604140 1.477298 3.619619 3.261770 5.071121 0.000000 6.374050 5.542177 2.877560 4.342250 5.370760 2.145878 3.350217 4.115098 1.101552 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-0.28949 0.46041 0.73947 -0.40741 -0.03388 0.30652 0.46432 -0.36993 0.09296 0.29394 0.09580 -0.14440 -0.01116 0.11461 0.25501 0.10328 -0.50149 -0.00420 -0.14141 0.54742 -0.15608 0.39496 -0.34706 -0.16888 -0.03487 -0.13836 -0.16130 -0.78499 -0.11514 -0.11783 -0.07582 0.05315 -0.53640 0.44664 -0.31528 -0.18636 -1.29283 0.37154 0.24391 0.42306 -0.17982 0.07751 0.12263 1.62186 0.20665 -0.77592 1.01006 -0.90739 -0.28727 -0.18947 0.33805 -0.70445 0.43845 -0.38495 -0.15091 -0.20034 -0.08081 0.00010 0.01336 0.03731 -0.07910 0.07335 -0.01426 0.02728 -0.03326 -0.00129 -0.01541 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|19 H 1S|2S|20 H 1S|2S 1.13261 0.85889 0.98594 0.90928 1.27866 1.01968 1.04824 0.36322 0.20940 0.34297 1.13257 0.85898 0.97590 0.91537 1.26749 1.01773 1.07565 0.38836 0.22181 0.38013 1.15924 0.83099 0.83516 0.69244 0.98527 0.98286 1.10638 0.08669 0.08768 0.40133 1.15985 0.83022 0.89426 0.76687 0.92697 1.11657 0.85316 -0.04694 0.26315 0.28173 1.15947 0.83061 0.89949 0.53993 1.01559 0.97471 1.00328 0.18905 -0.00580 0.28876 1.17436 0.81411 0.76020 0.32430 0.81488 0.92252 0.83537 -0.12388 -0.01508 0.21268 1.17435 0.81409 0.76126 0.36485 0.87293 0.89007 0.82053 -0.08671 0.04384 0.23284 1.17424 0.81439 0.76815 0.25437 0.80948 0.81938 0.93947 -0.03273 0.17735 0.21635 1.17412 0.81432 0.72275 0.70984 0.90497 0.92279 0.93494 0.18293 0.20140 0.21042 1.17420 0.81440 0.73152 0.72307 0.98939 0.76069 0.95509 0.21718 0.08215 0.19966 1.17414 0.81433 0.72467 0.70227 0.90534 0.92272 0.92942 0.18682 0.23277 0.19364 0.50775 0.24921 0.50701 0.23419 0.50766 0.24852 0.50864 0.25370 0.50881 0.25531 0.49120 0.20327 0.50972 0.26010 0.50431 0.22893 0.50973 0.26020 6.0410 4.4738 0.0934 7.5178 -69.2204 -63.5171 -63.3469 -2.4408 -0.4080 -0.2554 -3.8590 1.8444 2.0146 -2.4408 -0.4080 -0.2554 40.6368 16.1429 7.0930 9.8353 -0.4792 5.0757 -8.6501 -0.3658 2.5282 -0.5460 -1543.1616 -757.0939 -82.3995 1.5819 -31.6900 -15.3849 9.2595 -24.4601 11.1083 -381.6158 -247.4478 -138.0525 3.4981 -8.6966 7.3583 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:11,9,10,7,6,8,4,3,5,1,2/E:(10,11)/CRV:4.3,5.3,6.3,7.2,10.1,11.1/rA:20O1O1NN2NC3C3C3CCCHHHHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4s5;s6;s3;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.287159 0.000000 3.661419 2.877714 0.000000 2.780191 3.612053 2.284874 0.000000 1.285893 1.308902 2.532651 2.453321 0.000000 4.562157 4.225081 1.400466 2.297898 3.643519 0.000000 4.127798 4.533024 2.254590 1.387940 3.578266 1.417326 0.000000 2.345475 2.365648 1.404219 1.350219 1.446562 2.238674 2.182937 0.000000 6.025799 5.404234 2.548098 3.765509 5.026214 1.497659 2.649078 3.682700 0.000000 4.486090 2.902569 1.477801 3.728342 3.209888 2.531506 3.679572 2.622041 3.025641 0.000000 5.268824 5.987304 3.726128 2.525240 4.941122 2.628234 1.502773 3.621747 3.324822 5.097644 0.000000 6.428020 5.582594 2.894907 4.372568 5.361309 2.171856 3.374124 4.123346 1.106706 3.020621 4.088944 0.000000 6.647971 6.312856 3.436511 4.113356 5.777896 2.135510 2.790022 4.359954 1.101421 4.103428 2.923621 1.784188 0.000000 6.432645 5.596779 2.906611 4.368127 5.369464 2.171908 3.364346 4.128365 1.106852 3.048378 4.070360 1.782258 1.783880 0.000000 5.184483 3.606762 2.123421 4.298172 3.936992 2.853140 4.084710 3.306470 3.013753 1.103993 5.403361 2.605749 4.072035 3.197923 0.000000 5.218396 3.643247 2.122232 4.307618 3.968577 2.832588 4.077142 3.323565 2.969309 1.103773 5.390759 3.109729 4.038088 2.588941 1.797503 0.000000 4.068128 2.093466 2.104219 4.049379 2.799049 3.409739 4.342774 2.750551 4.097700 1.096492 5.827331 4.087721 5.158444 4.101713 1.799084 1.800497 0.000000 5.966498 6.574215 4.188861 3.261266 5.588636 2.994635 2.172709 4.250860 3.375097 5.457507 1.105802 3.914282 2.791332 4.281794 5.545670 5.810301 6.260233 0.000000 5.076953 6.205347 4.353330 2.593524 5.024728 3.484291 2.132106 3.894772 4.375371 5.803379 1.101199 5.116618 4.024644 5.098358 6.180058 6.175123 6.397394 1.787548 0.000000 5.967537 6.574380 4.189512 3.261988 5.589188 2.995123 2.173094 4.251696 3.374832 5.459913 1.105776 4.297506 2.801244 3.888632 5.834656 5.535016 6.254814 1.784278 1.787491 0.000000 1.7887867 0.8809186 0.5969834 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18403 LenC2= 3392 LenP2D= 12110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.33D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -547.598893099255 -547.701658369575 -0.102765270320 -547.778530666082 -0.076872296507 -546.685950451597 1.092580214485 -547.828373304408 -1.142422852811 -547.939203247647 -0.110829943239 -547.949010726256 -0.009807478610 -547.951573363629 -0.002562637373 -547.951678233682 -0.000104870053 -547.951736858945 -0.000058625263 -547.951739135437 -0.000002276492 -547.951717096220 0.000022039217 -547.951717264876 -0.000000168656 -547.951717154438 0.000000110439 -547.951717272420 -0.000000117983 -547.951717277002 -0.000000004582 -547.951717277229 -0.000000000226 -547.951717277307 -0.000000000078 -547.951717277303 0.000000000004 -547.951717277 19 5.461041902466e+02 -2.529967764202e+03 8.108971745866e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.37670920e+00 1.76012384e+00 3.67479277e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.041583571 -0.094713386 0.001625416 -0.050324798 0.085477067 -0.004811887 -0.017825975 -0.006138480 -0.000717123 -0.022705661 0.006953561 -0.001029459 0.084558481 0.009183288 0.002912955 -0.002736770 -0.019004830 0.000569877 -0.008210442 0.019827912 -0.000901840 0.027078026 -0.014195673 0.001433049 0.011048198 0.007770375 0.000196775 -0.009022433 0.015662303 -0.001023237 0.008073387 -0.013081831 0.000678245 -0.000099478 0.003558057 0.002087745 -0.001897703 -0.001657021 -0.000051818 0.000229029 0.003375057 -0.002384202 0.002335461 -0.001042199 -0.000249437 0.002466156 -0.001174272 0.000581493 0.013016774 -0.005392537 0.000985123 0.003875633 0.000941575 0.002580114 -0.002329464 0.002870025 -0.000170337 0.004055152 0.000781009 -0.002311452 0.094713386 0.022933100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -547.968413108094 -547.968492904168 -0.000079796074 -547.968444635547 0.000048268621 -547.968494026311 -0.000049390764 -547.968504681071 -0.000010654759 -547.968505324195 -0.000000643124 -547.968510223682 -0.000004899487 -547.968510343491 -0.000000119809 -547.968510318094 0.000000025397 -547.968510372816 -0.000000054722 -547.968510383392 -0.000000010576 -547.968510387214 -0.000000003821 -547.968510387347 -0.000000000133 -547.968510387351 -0.000000000005 -547.968510387354 -0.000000000003 -547.968510387 15 5.455952194170e+02 -2.517681248265e+03 8.051516357290e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 402653184 MDV= 368499011 LenX= 368499011 LenY= 368482186 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= 8256 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 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 -18.791927 -18.789402 -14.208971 -14.096449 -14.015322 -10.013060 -9.972732 -9.954419 -9.953062 -9.933135 -9.906397 -1.101876 -0.971464 -0.943473 -0.848375 -0.763178 -0.707760 -0.687409 -0.673017 -0.598044 -0.549560 -0.523665 -0.486905 -0.475451 -0.457750 -0.442023 -0.433099 -0.408987 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|19 H 1S|2S|20 H 1S|2S 1.13279 0.85878 0.99540 0.93488 1.27969 0.95865 1.03938 0.39383 0.22057 0.36203 1.13275 0.85887 0.98621 0.93857 1.23311 0.98535 1.07092 0.40134 0.25028 0.39859 1.15925 0.83099 0.83476 0.69834 0.98136 0.97927 1.10819 0.09722 0.08889 0.40510 1.15985 0.83020 0.89613 0.76455 0.92568 1.11624 0.85688 -0.04244 0.25533 0.28050 1.15963 0.83056 0.89223 0.62603 0.98971 0.94942 0.98239 0.17436 0.00542 0.30968 1.17439 0.81409 0.76058 0.34036 0.80769 0.92162 0.82951 -0.12221 -0.02375 0.21426 1.17437 0.81409 0.76002 0.38752 0.86538 0.88952 0.81611 -0.08018 0.03709 0.23217 1.17422 0.81440 0.77194 0.22090 0.81502 0.83423 0.93334 -0.06173 0.17959 0.20214 1.17415 0.81433 0.72251 0.71745 0.89993 0.91521 0.93177 0.18409 0.19896 0.20952 1.17422 0.81437 0.73560 0.72103 0.99806 0.74583 0.95676 0.21042 0.07866 0.19281 1.17417 0.81435 0.72441 0.70918 0.89922 0.91662 0.92598 0.18746 0.22733 0.19605 0.50575 0.25206 0.50754 0.23617 0.50563 0.25133 0.50926 0.25314 0.50948 0.25464 0.49922 0.19771 0.50727 0.26323 0.50565 0.22664 0.50727 0.26316 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C H H H H H H H H H -0.175999 -0.255984 -0.183370 -0.042933 0.080581 0.283458 0.103905 0.115951 -0.767936 -0.627758 -0.774753 0.242193 0.256283 0.243044 0.237605 0.235874 0.303064 0.229499 0.267707 0.229569 0.00000 2.60065460e+00 1.79849090e+00 4.61447678e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.6102 4.5713 0.1173 8.0377 -70.6176 -63.1855 -63.5499 -2.3602 -0.4928 -0.2761 -4.8332 2.5988 2.2344 -2.3602 -0.4928 -0.2761 47.2158 18.3953 7.2861 11.5099 0.2803 5.3358 -7.6263 0.0962 2.6140 -0.5464 -1560.2280 -778.0315 -82.6616 -5.6156 -32.4722 -18.3047 9.3071 -24.8590 11.0862 -386.6341 -249.8604 -141.6221 3.3080 -8.9882 5.4828 0 -547.9685104 4.627E-9 2.333E-4 -3.5933703,1.9321456,1.6612247,-1.754717,-0.3663622,-0.2052506 C01 [X(C6H9N3O2)] 2.6006546 1.7984909 0.0461448 @ -0.000111745 0.000478405 -0.000062977 0.000118129 -0.000266745 -0.000023293 0.000658178 0.000035311 0.000002909 0.000783425 -0.000094948 -0.000015911 0.000464675 -0.000093757 0.000152783 -0.000479637 0.000252733 -0.000030827 -0.000311462 -0.000270116 0.000019556 -0.000964443 0.000294395 -0.000059656 -0.000163156 -0.000159963 -0.000002025 -0.000097621 -0.000154816 0.000005867 -0.000098283 0.000088166 0.000016167 0.000033257 0.000051621 0.000053693 0.000016092 -0.000010933 -0.000004895 0.000027640 0.000052792 -0.000050700 -0.000032162 -0.000040136 0.000004459 -0.000038514 -0.000041754 -0.000013798 0.000024450 -0.000020617 0.000009432 0.000083674 -0.000040186 0.000041654 0.000013345 -0.000011951 0.000003921 0.000074156 -0.000047501 -0.000046361 146.0831 AuxInfo=1/0/N:11,9,10,7,6,8,4,3,5,1,2/E:(10,11)/CRV:4.3,5.3,6.3,7.2,10.1,11.1/rA:20O1O1NN2NC3C3C3CCCHHHHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4s5;s6;s3;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000201544 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 146.0831 0 1 AuxInfo=1/0/N:11,9,10,7,6,8,4,3,5,1,2/E:(10,11)/CRV:4.3,5.3,6.3,7.2,10.1,11.1/rA:20O1O1NN2NC3C3C3CCCHHHHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4s5;s6;s3;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18570.inp" -scrdir="/scratch/" chk=000201544-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 000201544 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 1 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 (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| 0.000967 0.000234 0.039188 0.013684 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.388365e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 618.9658738504 128 300 128 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 146.0831 AuxInfo=1/0/N:11,9,10,7,6,8,4,3,5,1,2/E:(10,11)/CRV:4.3,5.3,6.3,7.2,10.1,11.1/rA:20O1O1NN2NC3C3C3CCCHHHHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4s5;s6;s3;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.287158 0.000000 3.661418 2.877714 0.000000 2.780191 3.612053 2.284875 0.000000 1.285893 1.308902 2.532651 2.453321 0.000000 4.562156 4.225081 1.400467 2.297898 3.643519 0.000000 4.127799 4.533024 2.254591 1.387940 3.578267 1.417325 0.000000 2.345475 2.365648 1.404219 1.350220 1.446562 2.238674 2.182938 0.000000 6.025799 5.404234 2.548099 3.765509 5.026214 1.497659 2.649078 3.682700 0.000000 4.486090 2.902569 1.477800 3.728342 3.209888 2.531506 3.679572 2.622041 3.025641 0.000000 5.268824 5.987305 3.726129 2.525240 4.941122 2.628233 1.502773 3.621747 3.324821 5.097644 0.000000 6.428020 5.582594 2.894907 4.372568 5.361309 2.171857 3.374124 4.123346 1.106707 3.020621 4.088944 0.000000 6.647971 6.312856 3.436511 4.113357 5.777896 2.135511 2.790022 4.359955 1.101420 4.103428 2.923621 1.784188 0.000000 6.432645 5.596779 2.906611 4.368127 5.369464 2.171908 3.364345 4.128365 1.106851 3.048379 4.070360 1.782258 1.783879 0.000000 5.184483 3.606762 2.123420 4.298172 3.936992 2.853140 4.084710 3.306469 3.013753 1.103992 5.403360 2.605749 4.072035 3.197923 0.000000 5.218396 3.643247 2.122232 4.307619 3.968577 2.832588 4.077142 3.323566 2.969309 1.103774 5.390759 3.109729 4.038089 2.588941 1.797503 0.000000 4.068128 2.093467 2.104218 4.049380 2.799049 3.409739 4.342774 2.750552 4.097700 1.096492 5.827331 4.087721 5.158444 4.101714 1.799084 1.800497 0.000000 5.966498 6.574215 4.188861 3.261265 5.588636 2.994635 2.172708 4.250860 3.375097 5.457507 1.105801 3.914282 2.791332 4.281794 5.545670 5.810302 6.260233 0.000000 5.076953 6.205347 4.353331 2.593524 5.024728 3.484291 2.132106 3.894772 4.375371 5.803379 1.101199 5.116619 4.024645 5.098358 6.180058 6.175123 6.397395 1.787548 0.000000 5.967537 6.574380 4.189512 3.261988 5.589187 2.995122 2.173093 4.251696 3.374831 5.459913 1.105775 4.297505 2.801244 3.888631 5.834655 5.535016 6.254813 1.784278 1.787492 0.000000 C6H9N3O2 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 0 146.0831 AuxInfo=1/0/N:11,9,10,7,6,8,4,3,5,1,2/E:(10,11)/CRV:4.3,5.3,6.3,7.2,10.1,11.1/rA:20O1O1NN2NC3C3C3CCCHHHHHHHHH/rB:;;;s1s2;s3;s4s6;s3s4s5;s6;s3;s7;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.7887869 0.8809185 0.5969834 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= 3570 NPrTT= 18403 LenC2= 3392 LenP2D= 12110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.33D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -547.601170613895 -547.693818916645 -0.092648302750 -547.661962922996 0.031855993649 -546.640967953494 1.020994969501 -546.640954893310 0.000013060185 -547.108473914203 -0.467519020893 -547.413424992775 -0.304951078572 -547.835539304144 -0.422114311369 -547.691243905477 0.144295398667 -547.729974662338 -0.038730756861 -547.956331367494 -0.226356705156 -547.964321057252 -0.007989689758 -547.968246422211 -0.003925364959 -547.968490470543 -0.000244048332 -547.968511152088 -0.000020681545 -547.968512876549 -0.000001724461 -547.968513385554 -0.000000509005 -547.968513433612 -0.000000048058 -547.968513441082 -0.000000007470 -547.968513441338 -0.000000000256 -547.968513441381 -0.000000000043 -547.968513441376 0.000000000005 -547.968513441 22 5.455952029714e+02 -2.517681187921e+03 8.051515976576e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 402653184 MDV= 368498799 LenX= 368498799 LenY= 368481974 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164191. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.66D-15 1.59D-09 XBig12= 5.80D+02 2.22D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.66D-15 1.59D-09 XBig12= 6.10D+02 8.13D+00. 60 vectors produced by pass 2 Test12= 5.66D-15 1.59D-09 XBig12= 1.32D+00 1.49D-01. 60 vectors produced by pass 3 Test12= 5.66D-15 1.59D-09 XBig12= 9.03D-04 3.88D-03. 39 vectors produced by pass 4 Test12= 5.66D-15 1.59D-09 XBig12= 1.09D-07 4.85D-05. 8 vectors produced by pass 5 Test12= 5.66D-15 1.59D-09 XBig12= 1.39D-11 1.13D-06. 2 vectors produced by pass 6 Test12= 5.66D-15 1.59D-09 XBig12= 4.28D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 289 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.949 3.646 108.955 -0.071 0.015 51.722 322.234 18.378 261.491 -0.141 -0.144 81.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT595.800S Fri Nov 3 20:42:10 2017 -18.79193 -18.78940 -14.20897 -14.09645 -14.01532 -10.01306 -9.97273 -9.95442 -9.95306 -9.93313 -9.90640 -1.10188 -0.97146 -0.94347 -0.84838 -0.76318 -0.70776 -0.68741 -0.67302 -0.59804 -0.54956 -0.52367 -0.48691 -0.47545 -0.45775 -0.44202 -0.43310 -0.40899 -0.40196 -0.39509 -0.38759 -0.38028 -0.36536 -0.35600 -0.34998 -0.26656 -0.25707 -0.24972 -0.24472 -0.22572 -0.22462 -0.13014 -0.02727 0.00633 0.05110 0.05813 0.06837 0.08397 0.09534 0.09874 0.11925 0.12508 0.12957 0.14285 0.14618 0.16349 0.16711 0.17426 0.17440 0.20276 0.22211 0.23234 0.23993 0.24328 0.25880 0.26958 0.27115 0.28771 0.30197 0.31064 0.32145 0.32903 0.34931 0.37064 0.38428 0.39976 0.42095 0.43505 0.45068 0.48618 0.51108 0.53130 0.53712 0.53976 0.55440 0.58768 0.60445 0.65048 0.66072 0.68063 0.69424 0.74755 0.77458 0.79794 0.81558 0.83109 0.85206 0.88211 0.89354 0.90818 0.98016 0.98408 1.01954 1.04918 1.05048 1.07742 1.10839 1.12370 1.13966 1.20334 1.25090 1.29277 1.31104 1.39502 1.48586 1.57084 1.74258 22.35729 22.41881 22.53085 22.58894 22.61879 22.66206 31.32246 31.44012 31.54013 41.45961 41.55523 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C H H H H H H H H H -0.175999 -0.255978 -0.183433 -0.042919 0.080555 0.283480 0.103894 0.115994 -0.767936 -0.627746 -0.774759 0.242194 0.256282 0.243053 0.237612 0.235878 0.303055 0.229497 0.267707 0.229570 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N C C C C C C -0.175999 -0.255978 -0.183433 -0.042919 0.080555 0.283480 0.103894 0.115994 -0.026406 0.148799 -0.047985 0.00000 2.60544693e+00 1.79203387e+00 2.09218659e-03 1.42948870e+02 3.64641542e+00 1.08954512e+02 -7.12226027e-02 1.48270781e-02 5.17216201e+01 -29.2831 -7.9777 -3.7257 -0.0010 -0.0009 -0.0009 9.1235 32.2677 34.6578 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 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 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