Gaussian 09 GINC-KIMIK2077 CBGUSER 000284025 EM64L-G09RevD.01 26-Mar-2018 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 118.07300000000001 0 1 AuxInfo=1/0/N:8,7,5,6,9,4,3,2,1/E:(3,4)/CRV:5.3,9.1/rA:20O1NNNCCCCC3HHHHHHHHHHH/rB:;;s3;s2;s2s5;s2;s7;s1s3s8;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19336.inp" -scrdir="/scratch/" chk=000284025.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 000284025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 1 1 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 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 5 6 7 4 9 18 19 20 6 10 11 12 13 8 14 15 9 16 17 1.2214 1.4946 1.4958 1.4861 1.419 1.4027 1.0187 1.0312 1.0311 1.5134 1.0905 1.0942 1.0936 1.0903 1.5377 1.1147 1.1136 1.5092 1.112 1.1112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 9 3 3 19 2 2 6 6 10 2 2 5 5 12 2 2 2 8 8 14 7 7 7 9 9 16 1 1 3 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 7 9 18 18 19 20 20 10 11 10 11 11 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 3 8 8 116.9284 117.5009 122.4169 112.5687 125.0047 109.4484 109.3664 105.198 121.4233 114.8672 120.3109 120.3479 111.373 115.0133 121.3606 120.2775 120.2072 111.4705 107.9173 107.4158 115.2043 110.0766 109.8689 106.2802 110.3025 110.0418 109.3145 109.6566 112.2585 105.1439 119.1429 125.6226 115.2259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 7 5 5 5 6 6 6 9 9 18 18 4 4 18 18 10 10 11 11 2 2 2 14 14 14 15 15 15 7 7 16 16 17 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 5 5 6 6 7 7 7 7 7 7 4 4 4 4 9 9 9 9 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 11 12 13 8 14 15 8 14 15 19 20 19 20 1 8 1 8 12 13 12 13 9 16 17 9 16 17 9 16 17 1 3 1 3 1 3 -1.0897 -140.0182 141.1172 1.8838 -161.4121 79.9334 -38.2539 -92.0412 149.3042 31.117 57.2701 -57.4892 -121.6486 123.592 0.3205 179.3125 179.1015 -1.9065 -146.0673 0.0648 0.1807 146.3127 176.4082 55.2941 -59.6999 -66.6503 172.2356 57.2417 50.0576 -71.0565 173.9496 -17.8803 163.2027 103.4632 -75.4538 -140.0532 41.0298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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= 2926 NPrTT= 14757 LenC2= 2750 LenP2D= 9800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.06D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00272 0.00559 0.00924 0.01372 0.01828 0.02415 0.03414 0.03452 0.03569 0.04150 0.04329 0.04387 0.04561 0.05056 0.05474 0.05536 0.08747 0.09145 0.10293 0.12047 0.12449 0.12912 0.13524 0.15152 0.16114 0.16273 0.16593 0.17788 0.21875 0.21966 0.22911 0.24692 0.25331 0.26846 0.28764 0.29367 0.30141 0.31673 0.32255 0.32293 0.32432 0.32565 0.33433 0.34346 0.34422 0.34765 0.35110 0.42030 0.42613 0.42887 0.44501 0.45130 0.81901 RFO step: Lambda=-6.10530819D-08. 1 2 0.00070347 0.00000038 0.00000030 0.00000014 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 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 2.39773 2.85061 2.85790 2.81479 2.68551 2.62999 1.92945 1.94691 1.94687 2.87549 2.07707 2.06783 2.06805 2.07774 2.91585 2.09009 2.10648 2.88714 2.09306 2.08948 2.01459 2.01085 2.14718 2.01729 2.11861 1.92498 1.92371 1.92013 2.06216 2.01481 2.04201 2.09827 2.00789 2.01463 2.06020 2.09786 2.04296 2.01028 1.90225 1.87764 1.98196 1.91987 1.89928 1.88241 1.94450 1.89683 1.91071 1.88486 1.95348 1.87101 2.12059 2.15562 2.00696 -0.01237 -2.48785 2.48332 0.00656 -2.74241 1.45962 -0.62213 -1.56027 2.64177 0.56002 1.09566 -1.02797 -2.06148 2.09808 -0.02062 3.11467 3.13740 -0.01050 -2.58243 0.00430 -0.00204 2.58469 3.08846 1.01374 -1.02457 -1.14007 3.06841 1.03009 0.91862 -1.15610 3.08877 -0.82856 2.31949 1.25329 -1.88185 -2.97443 0.17362 -0.00003 -0.00003 -0.00004 -0.00004 -0.00007 -0.00003 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00010 -0.00007 -0.00010 -0.00007 0.00010 -0.00007 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00016 0.00007 0.00002 -0.00001 -0.00001 -0.00006 -0.00008 -0.00001 0.00000 0.00009 -0.00008 0.00000 0.00001 0.00002 0.00003 0.00004 -0.00007 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00004 0.00000 0.00000 -0.00008 0.00002 -0.00001 0.00001 0.00000 0.00013 -0.00002 -0.00021 -0.00028 -0.00018 -0.00018 -0.00015 -0.00006 -0.00007 -0.00003 -0.00041 -0.00029 -0.00022 -0.00010 0.00031 0.00027 0.00011 0.00007 0.00003 -0.00005 -0.00008 -0.00016 0.00037 0.00032 0.00028 0.00037 0.00033 0.00028 0.00034 0.00030 0.00025 0.00135 0.00139 0.00142 0.00146 0.00139 0.00143 -0.00004 -0.00017 -0.00020 -0.00015 -0.00011 -0.00003 0.00001 0.00003 0.00001 0.00019 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00007 -0.00002 0.00002 0.00035 0.00015 -0.00003 -0.00021 0.00025 -0.00015 -0.00007 -0.00017 -0.00016 -0.00004 -0.00012 0.00026 0.00005 -0.00008 -0.00005 0.00028 -0.00017 0.00003 0.00001 -0.00006 0.00003 -0.00004 0.00013 -0.00009 0.00002 0.00005 -0.00009 0.00008 0.00003 -0.00009 0.00001 -0.00007 0.00006 0.00019 0.00038 -0.00076 -0.00061 -0.00011 -0.00004 0.00009 0.00023 0.00030 0.00042 -0.00132 -0.00096 -0.00068 -0.00032 -0.00021 0.00000 -0.00088 -0.00067 -0.00043 -0.00016 -0.00006 0.00021 -0.00003 -0.00018 -0.00005 -0.00011 -0.00026 -0.00013 -0.00016 -0.00031 -0.00018 0.00010 -0.00012 0.00022 0.00001 0.00018 -0.00004 0.00006 -0.00024 -0.00030 -0.00022 -0.00001 -0.00011 0.00001 0.00003 0.00001 0.00020 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00004 -0.00002 0.00003 0.00051 0.00022 -0.00001 -0.00022 0.00024 -0.00021 -0.00015 -0.00019 -0.00016 0.00005 -0.00020 0.00027 0.00006 -0.00006 -0.00002 0.00033 -0.00024 0.00002 0.00003 -0.00006 0.00004 -0.00004 0.00014 -0.00012 0.00005 0.00009 -0.00009 0.00008 -0.00006 -0.00007 0.00000 -0.00006 0.00006 0.00031 0.00036 -0.00096 -0.00088 -0.00029 -0.00022 -0.00006 0.00017 0.00023 0.00039 -0.00173 -0.00125 -0.00090 -0.00042 0.00010 0.00027 -0.00077 -0.00060 -0.00041 -0.00021 -0.00015 0.00006 0.00034 0.00015 0.00023 0.00026 0.00007 0.00015 0.00018 -0.00001 0.00007 0.00145 0.00127 0.00164 0.00147 0.00157 0.00140 2.39779 2.85037 2.85759 2.81457 2.68550 2.62988 1.92946 1.94694 1.94688 2.87570 2.07709 2.06781 2.06804 2.07775 2.91585 2.09008 2.10651 2.88709 2.09304 2.08950 2.01510 2.01107 2.14717 2.01707 2.11885 1.92477 1.92356 1.91995 2.06199 2.01486 2.04182 2.09853 2.00796 2.01457 2.06018 2.09819 2.04272 2.01030 1.90228 1.87758 1.98199 1.91984 1.89942 1.88229 1.94455 1.89692 1.91062 1.88494 1.95342 1.87093 2.12059 2.15556 2.00702 -0.01206 -2.48749 2.48235 0.00568 -2.74270 1.45940 -0.62219 -1.56010 2.64200 0.56041 1.09393 -1.02922 -2.06238 2.09766 -0.02051 3.11494 3.13663 -0.01110 -2.58284 0.00409 -0.00218 2.58474 3.08879 1.01389 -1.02434 -1.13981 3.06848 1.03024 0.91880 -1.15611 3.08884 -0.82711 2.32076 1.25493 -1.88038 -2.97285 0.17502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000016 0.002721 0.000703 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.280209e-07 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 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 5 6 7 4 9 18 19 20 6 10 11 12 13 8 14 15 9 16 17 1.2688 1.5085 1.5123 1.4895 1.4211 1.3917 1.021 1.0303 1.0302 1.5216 1.0991 1.0942 1.0944 1.0995 1.543 1.106 1.1147 1.5278 1.1076 1.1057 -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 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 5 6 4 4 9 3 3 19 2 2 6 6 10 2 2 5 5 12 2 2 2 8 8 14 7 7 7 9 9 16 1 1 3 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 7 9 18 18 19 20 20 10 11 10 11 11 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 3 8 8 115.4273 115.213 123.0242 115.5823 121.3873 110.2933 110.2206 110.0154 118.153 115.4399 116.9988 120.2219 115.0438 115.4298 118.0406 120.1987 117.0529 115.1804 108.9907 107.581 113.5578 110.0006 108.8209 107.8541 111.4116 108.6803 109.4758 107.9945 111.9263 107.2007 121.5006 123.5078 114.9906 -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 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 7 7 7 7 5 5 5 6 6 6 9 9 18 18 4 4 18 18 10 10 11 11 2 2 2 14 14 14 15 15 15 7 7 16 16 17 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 5 5 6 6 7 7 7 7 7 7 4 4 4 4 9 9 9 9 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 11 12 13 8 14 15 8 14 15 19 20 19 20 1 8 1 8 12 13 12 13 9 16 17 9 16 17 9 16 17 1 3 1 3 1 -0.709 -142.5431 142.2836 0.3759 -157.1287 83.6303 -35.6452 -89.3969 151.3621 32.0866 62.7765 -58.8981 -118.1142 120.2112 -1.1812 178.4572 179.7599 -0.6017 -147.9621 0.2461 -0.1167 148.0915 176.9556 58.0833 -58.7038 -65.3209 175.8067 59.0197 52.6329 -66.2394 176.9736 -47.4729 132.8968 71.8081 -107.8222 -170.4221 -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 0 118.07300000000001 AuxInfo=1/0/N:8,7,5,6,9,4,3,2,1/E:(3,4)/CRV:5.3,9.1/rA:20O1NNNCCCCC3HHHHHHHHHHH/rB:;;s3;s2;s2s5;s2;s7;s1s3s8;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.264247 0.000000 2.264508 4.893312 0.000000 2.761340 6.205242 1.419022 0.000000 5.222332 1.494649 6.231729 7.472741 0.000000 5.006670 1.495794 5.720646 7.009375 1.513436 0.000000 2.815189 1.486137 3.763854 4.956644 2.540568 2.549305 0.000000 2.432380 2.445253 2.459610 3.800867 3.815978 3.325869 1.537716 0.000000 1.221356 3.786981 1.402726 2.472929 5.004686 4.612327 2.500522 1.509172 0.000000 5.119032 2.263365 6.491879 7.611838 1.090533 2.268411 2.764601 4.219027 5.160086 0.000000 6.176060 2.192453 7.050567 8.328928 1.094240 2.271849 3.415064 4.624512 5.888784 1.804548 0.000000 5.860145 2.194697 6.258426 7.602045 2.270554 1.093602 3.427355 3.917268 5.307308 3.176945 2.617684 0.000000 4.730791 2.263552 5.619991 6.807146 2.267092 1.090310 2.776826 3.427525 4.483180 2.612386 3.177704 1.804884 0.000000 2.973507 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0.14843 0.32732 0.11067 0.08239 0.33846 -0.28104 -0.35308 0.69384 -0.13787 -0.06960 -0.84881 -0.04681 0.44579 -0.48226 -0.27712 -0.34899 -0.03573 0.10622 -0.33393 -0.80358 -0.69566 0.66231 1.14105 0.40772 -1.15329 0.38416 0.27600 -0.09128 0.02135 0.14062 -0.27000 0.16731 0.01479 0.26238 -0.26257 0.08745 -0.01274 0.09458 -0.00506 -0.01346 -0.03003 -0.00607 -0.02443 -0.07315 0.06176 -0.01372 0.01453 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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|19 H 1S|2S|20 H 1S|2S 1.13243 0.85928 0.96996 0.83165 1.31067 1.06766 1.03700 0.44343 0.24294 0.34196 1.15979 0.83035 0.87341 0.81562 0.86788 0.99805 1.04667 0.01175 0.22880 0.26133 1.15920 0.83116 0.82751 0.70770 0.88448 1.02747 1.17126 0.11240 0.23637 0.44204 1.15950 0.83092 0.85889 0.78110 0.90717 1.10857 0.99879 0.26796 0.36292 0.22380 1.17427 0.81436 0.74911 0.58440 0.86034 0.89662 0.89996 0.13935 0.13284 0.16062 1.17427 0.81435 0.74956 0.58749 0.88476 0.90971 0.86237 0.17040 0.14862 0.12836 1.17436 0.81425 0.73663 0.63614 0.78602 0.88223 0.95359 0.03392 0.11451 0.26036 1.17422 0.81417 0.72512 0.64256 0.86381 0.90044 0.93087 0.10597 0.15605 0.22569 1.17453 0.81409 0.79319 0.22312 0.90310 0.83672 0.75649 0.07602 0.05723 0.14001 0.51517 0.26294 0.51604 0.24995 0.51655 0.24877 0.51521 0.26134 0.51061 0.25478 0.50941 0.27444 0.50546 0.24671 0.50550 0.24608 0.49421 0.18547 0.50011 0.20136 0.50013 0.20273 0.7637 -1.0511 0.3131 1.3364 -54.7306 -54.2442 -54.3787 1.4222 2.8558 -2.4022 -0.2794 0.2070 0.0725 1.4222 2.8558 -2.4022 20.8856 10.2900 -0.1019 7.6148 29.3641 9.5004 -7.0311 4.2397 -4.8769 -0.0434 -2174.8706 -212.6331 -129.5712 -191.2885 -87.1191 -55.8662 -3.3916 -16.3706 -10.1681 -399.0497 -367.7635 -57.0342 -25.8706 9.0064 -17.4707 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.07300000000001 AuxInfo=1/0/N:8,7,5,6,9,4,3,2,1/E:(3,4)/CRV:5.3,9.1/rA:20O1NNNCCCCC3HHHHHHHHHHH/rB:;;s3;s2;s2s5;s2;s7;s1s3s8;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.385412 0.000000 2.322109 4.830579 0.000000 2.831420 6.166860 1.421109 0.000000 5.304867 1.508478 6.150222 7.412347 0.000000 4.944048 1.512333 5.756491 7.056284 1.521645 0.000000 2.986819 1.489525 3.646780 4.879960 2.534499 2.534765 0.000000 2.466664 2.468878 2.463269 3.813341 3.822778 3.302519 1.543000 0.000000 1.268827 3.833074 1.391731 2.472296 5.026853 4.610798 2.536977 1.527806 0.000000 5.120910 2.246823 6.301166 7.442039 1.099139 2.245451 2.693066 4.144732 5.089354 0.000000 6.315716 2.211561 6.968863 8.265243 1.094247 2.277937 3.427949 4.666077 5.943298 1.850335 0.000000 5.788633 2.214986 6.361573 7.708324 2.277777 1.094366 3.427475 3.920907 5.329310 3.167763 2.622902 0.000000 4.479499 2.249309 5.647472 6.840731 2.246359 1.099493 2.690300 3.318601 4.384654 2.520691 3.168986 1.852137 0.000000 3.296840 2.106471 3.700807 4.836447 2.959097 3.406806 1.106027 2.184390 2.830986 2.986162 3.662190 4.279812 3.690051 0.000000 2.660992 2.188254 4.026210 5.079923 2.703350 2.683245 1.114700 2.175585 2.714421 2.470045 3.743837 3.718581 2.430616 1.794949 0.000000 2.853104 2.682943 3.091240 4.365339 3.941912 3.005069 2.168497 1.107599 2.146275 4.346355 4.816904 3.460808 2.844272 3.088151 2.533326 0.000000 3.359633 2.699554 2.547263 3.966584 4.190321 3.743796 2.177402 1.105703 2.195082 4.699843 4.838179 4.157936 4.023826 2.509051 3.091153 1.781482 0.000000 3.241268 4.845487 1.021022 2.077289 6.269127 5.863007 3.885973 2.619728 2.111768 6.575006 6.976587 6.337363 5.917963 3.897994 4.499245 3.245116 2.257403 0.000000 2.857195 6.351249 2.023999 1.030260 7.479647 7.308933 4.967088 4.178805 2.774827 7.381065 8.330600 8.064256 7.088188 4.751152 5.071723 4.869602 4.418015 2.746984 0.000000 2.823050 6.565361 2.023123 1.030240 7.771093 7.267764 5.278853 4.149473 2.749628 7.769214 8.691845 7.904850 6.911469 5.407730 5.324708 4.476235 4.463226 2.756551 1.688022 0.000000 5.4991106 0.6022026 0.5836009 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 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 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= 2926 NPrTT= 14757 LenC2= 2748 LenP2D= 9794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.20D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -435.780525250217 -435.717093182443 0.063432067774 -435.915438799103 -0.198345616660 -435.943484782283 -0.028045983180 -435.963009786723 -0.019525004440 -435.965627368370 -0.002617581647 -435.965815677727 -0.000188309357 -435.965822328604 -0.000006650877 -435.965802023501 0.000020305104 -435.965801858428 0.000000165073 -435.965802117606 -0.000000259178 -435.965802132517 -0.000000014911 -435.965802139321 -0.000000006804 -435.965802140175 -0.000000000854 -435.965802140180 -0.000000000006 -435.965802140177 0.000000000004 -435.965802140 16 4.342039200857e+02 -1.905873467962e+03 5.916924030547e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21041396. IVT= 57566 IEndB= 57566 NGot= 402653184 MDV= 382570663 LenX= 382570663 LenY= 382557678 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.00451640e-01 -4.13535037e-01 1.23178205e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006688933 0.060838233 0.029539750 -0.006266048 0.003600126 -0.003727796 0.001673134 -0.005922767 -0.004116482 -0.004582335 0.008808314 0.005161406 0.010520956 0.001306788 -0.006395182 0.005818615 -0.009608022 0.002755293 0.001257248 0.001436167 -0.005463031 0.008933341 -0.004742872 -0.003138332 -0.008159174 -0.057350415 -0.026190568 -0.006560632 0.003453868 0.005784820 0.001427711 -0.002919015 -0.000349482 0.002353765 -0.000712636 -0.002454939 -0.005434998 0.006783659 0.004060162 0.000373858 -0.004244324 0.003502900 0.002023576 -0.001681862 0.001274638 -0.000024069 0.003131836 0.000397558 -0.001605067 0.002572800 0.002212896 0.006445479 -0.000675946 -0.000930133 -0.000919044 0.000425693 -0.006111641 -0.000587382 -0.004499625 0.004188164 0.060838233 0.012731014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -435.972392091500 -435.972579414365 -0.000187322865 -435.972576937826 0.000002476539 -435.972580566148 -0.000003628321 -435.972624818251 -0.000044252103 -435.972624769946 0.000000048305 -435.972624895103 -0.000000125158 -435.972624907442 -0.000000012338 -435.972624919293 -0.000000011852 -435.972624919566 -0.000000000273 -435.972624919566 0.000000000000 -435.972624919573 -0.000000000007 -435.972624920 12 4.339461653936e+02 -1.900733153036e+03 5.892841382296e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21041461. IVT= 57566 IEndB= 57566 NGot= 402653184 MDV= 382570663 LenX= 382570663 LenY= 382557678 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.736387 -14.053799 -14.022765 -14.002403 -10.003615 -9.926884 -9.924909 -9.924748 -9.911339 -0.956661 -0.892492 -0.879997 -0.748403 -0.707387 -0.622080 -0.556435 -0.550768 -0.525852 -0.476359 -0.465176 -0.451528 -0.445182 -0.406843 -0.402980 -0.374390 -0.348064 -0.333436 -0.327465 -0.313725 -0.289694 -0.277078 -0.229076 -0.219446 -0.207576 -0.186593 -0.027424 0.047418 0.057100 0.063611 0.071189 0.090904 0.097919 0.117797 0.130505 0.138237 0.141896 0.146481 0.159989 0.165765 0.186022 0.201642 0.206670 0.222146 0.229337 0.247434 0.265748 0.284341 0.293786 0.308117 0.327003 0.345777 0.358377 0.364206 0.372150 0.379855 0.388924 0.413998 0.432600 0.443086 0.471912 0.480723 0.490685 0.498697 0.531706 0.548863 0.590141 0.630424 0.634981 0.680427 0.758177 0.785811 0.829407 0.837778 0.847076 0.881756 0.894096 0.918564 0.929937 0.934513 0.969066 0.989900 1.024734 1.083678 1.099739 1.113918 1.151955 1.195036 1.218662 1.257949 1.354534 1.403847 1.488552 1.684505 22.399151 22.475823 22.562639 22.593294 22.645599 31.390356 31.458794 31.505505 41.553477 29.117894 22.047129 22.050596 22.048736 15.957862 15.958680 15.958130 15.956772 15.955727 2.319741 2.301098 1.730293 1.854025 1.609430 1.675634 1.415505 1.650809 1.453769 1.515707 1.308387 1.255268 1.039606 1.345728 1.379079 1.318898 2.022797 1.080498 1.507110 1.360012 1.442588 1.518107 2.008594 1.873997 2.177787 1.757089 2.147718 1.568690 1.305533 1.437577 1.571556 1.218979 1.300304 1.860713 1.592405 1.309099 1.234357 1.218157 1.356865 1.377856 1.268887 1.664139 1.318042 1.432351 1.316308 1.188826 1.695268 1.483637 1.273106 1.263610 1.850772 1.596047 1.715398 2.408706 2.300341 2.219881 2.231213 1.674463 2.375311 2.429572 1.882707 2.309748 2.871016 1.861781 2.337748 2.054556 1.908335 1.967808 2.185297 2.190442 2.588498 2.329039 2.733053 2.612261 2.695424 2.772242 2.989657 2.798263 2.839923 3.086766 3.055348 2.681160 2.730150 2.824896 2.592090 2.717881 2.713007 2.631504 2.812548 3.006725 3.464110 3.495001 3.664074 5.144709 57.407777 57.409225 57.403843 57.378429 57.381893 80.094093 80.053163 80.072536 105.845166 4.339461653936D+02 PT795.400S 2018-03-26T17:29:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N C C C C C H H H H H H H H H H H -0.236977 -0.093648 -0.399601 -0.499609 -0.411865 -0.429898 -0.392004 -0.538904 0.225486 0.221889 0.234004 0.234677 0.223448 0.234607 0.216151 0.247828 0.248422 0.320327 0.298532 0.297135 0.00000 -9.92688 -9.92491 -9.92475 -9.91134 -0.95666 -0.89249 -0.88000 -0.74840 -0.70739 -0.62208 -0.55644 -0.55077 -0.52585 -0.47636 -0.46518 -0.45153 -0.44518 -0.40684 -0.40298 -0.37439 -0.34806 -0.33344 -0.32747 -0.31372 -0.28969 -0.27708 -0.22908 -0.21945 -0.20758 -0.18659 -0.02742 0.04742 0.05710 0.06361 0.07119 0.09090 0.09792 0.11780 0.13050 0.13824 0.14190 0.14648 0.15999 0.16577 0.18602 0.20164 0.20667 0.22215 0.22934 0.24743 0.26575 0.28434 0.29379 0.30812 0.32700 0.34578 0.35838 0.36421 0.37215 0.37985 0.38892 0.41400 0.43260 0.44309 0.47191 0.48072 0.49069 0.49870 0.53171 0.54886 0.59014 0.63042 0.63498 0.68043 0.75818 0.78581 0.82941 0.83778 0.84708 0.88176 0.89410 0.91856 0.92994 0.93451 0.96907 0.98990 1.02473 1.08368 1.09974 1.11392 1.15196 1.19504 1.21866 1.25795 1.35453 1.40385 1.48855 1.68450 22.39915 22.47582 22.56264 22.59329 22.64560 31.39036 31.45879 31.50551 41.55348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.73639 -14.05380 -14.02276 -14.00240 -10.00361 -9.92688 -9.92491 -9.92475 -9.91134 -0.95666 -0.89249 -0.88000 -0.74840 -0.70739 -0.62208 -0.55644 -0.55077 -0.52585 -0.47636 -0.46518 -0.45153 -0.44518 -0.40684 -0.40298 -0.37439 -0.34806 -0.33344 -0.32747 -0.31372 -0.28969 -0.27708 -0.22908 -0.21945 -0.20758 -0.18659 -0.02742 0.04742 0.05710 0.06361 0.07119 0.09090 0.09792 0.11780 0.13050 0.13824 0.14190 0.14648 0.15999 0.16577 0.18602 0.20164 0.20667 0.22215 0.22934 0.24743 0.26575 0.28434 0.29379 0.30812 0.32700 0.34578 0.35838 0.36421 0.37215 0.37985 0.38892 0.41400 0.43260 0.44309 0.47191 0.48072 0.49069 0.49870 0.53171 0.54886 0.59014 0.63042 0.63498 0.68043 0.75818 0.78581 0.82941 0.83778 0.84708 0.88176 0.89410 0.91856 0.92994 0.93451 0.96907 0.98990 1.02473 1.08368 1.09974 1.11392 1.15196 1.19504 1.21866 1.25795 1.35453 1.40385 1.48855 1.68450 22.39915 22.47582 22.56264 22.59329 22.64560 31.39036 31.45879 31.50551 41.55348 0.58057 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.09312 0.07353 0.00702 -0.03438 0.00423 0.01827 -0.01373 0.02559 -0.01428 0.00842 -0.00264 0.02076 0.01638 0.02482 -0.01722 -0.01684 -0.04585 -0.00350 -0.01841 -0.00624 -0.00183 0.00096 -0.00073 0.00405 -0.00233 -0.00223 0.00014 -0.00402 -0.01355 0.01251 -0.00890 -0.00222 -0.00151 -0.01089 -0.01191 0.00062 0.00699 0.00446 0.01790 -0.00099 -0.02233 -0.00471 -0.01497 -0.02994 -0.02126 0.01789 0.00625 -0.00360 0.01352 0.00798 -0.00973 0.01317 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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|19 H 1S|2S|20 H 1S|2S 1.13252 0.85920 0.97350 0.84986 1.30597 1.03111 1.03999 0.46019 0.30526 0.31261 1.15985 0.83030 0.87589 0.83222 0.85876 1.00860 1.02561 0.01321 0.24806 0.24552 1.15921 0.83118 0.82968 0.69840 0.88979 1.09523 1.09445 0.11958 0.33542 0.32795 1.15942 0.83105 0.85110 0.76862 0.89203 1.05419 1.08376 0.24604 0.29344 0.32519 1.17430 0.81434 0.74925 0.59521 0.86197 0.88521 0.89486 0.14943 0.12814 0.15771 1.17431 0.81434 0.74945 0.59707 0.88396 0.91210 0.84565 0.17421 0.15958 0.11253 1.17437 0.81424 0.73798 0.63099 0.78904 0.87918 0.95237 0.03224 0.12099 0.25916 1.17424 0.81418 0.72685 0.64405 0.86038 0.89365 0.93257 0.10669 0.14510 0.21200 1.17460 0.81410 0.79294 0.24776 0.89108 0.78945 0.78386 0.08837 0.09870 0.09486 0.51223 0.27062 0.51495 0.24537 0.51509 0.24564 0.51174 0.26627 0.51464 0.25335 0.50950 0.27550 0.50683 0.25246 0.51096 0.26375 0.49306 0.18490 0.49731 0.19714 0.49697 0.19815 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N N N C C C C C H H H H H H H H H H H -0.270204 -0.098003 -0.380882 -0.504851 -0.410434 -0.423192 -0.390569 -0.509720 0.224281 0.217151 0.239679 0.239271 0.221991 0.232009 0.215004 0.240711 0.225288 0.322039 0.305551 0.304879 0.00000 2.04123625e-01 -2.87413594e-01 -1.97237658e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5188 -0.7305 -0.5013 1.0267 -51.9962 -53.2688 -57.1343 2.1041 3.2629 -3.5710 2.1369 0.8643 -3.0012 2.1041 3.2629 -3.5710 9.7248 19.2848 -11.5751 1.1354 22.8732 12.8761 -0.5434 2.6572 -6.1235 2.7355 -2081.2440 -188.5975 -178.4299 -150.1236 -122.9674 -57.2578 -8.0315 3.3311 -14.1018 -374.0553 -391.8381 -58.1687 -43.1797 10.3792 -8.5010 0 -435.9726249 4.01E-9 2.922E-5 1.5887267,0.6425745,-2.2313011,1.5643712,2.4258707,-2.6549514 C01 [X(C5H11N3O1)] 0.2041236 -0.2874136 -0.1972377 @ 0.000020166 -0.000012788 -0.000029225 0.000011580 0.000096109 0.000082209 -0.000004100 0.000018233 0.000062573 0.000051079 -0.000031872 -0.000039098 0.000043834 -0.000001737 -0.000065923 -0.000010040 -0.000064112 -0.000004448 0.000016836 -0.000068685 -0.000005625 -0.000017750 0.000033701 0.000030446 -0.000024482 -0.000010474 0.000005648 -0.000025691 -0.000012291 0.000011983 -0.000015604 0.000011529 -0.000006372 -0.000023399 -0.000005959 -0.000002261 -0.000003231 0.000019798 -0.000015394 0.000002183 0.000007511 -0.000002757 0.000006772 0.000016789 -0.000002542 -0.000008150 -0.000008196 -0.000016461 0.000005537 -0.000004844 -0.000008837 -0.000033865 0.000002742 -0.000014479 0.000003332 0.000010084 0.000022969 0.000004990 0.000004462 -0.000002407 118.07300000000001 AuxInfo=1/0/N:8,7,5,6,9,4,3,2,1/E:(3,4)/CRV:5.3,9.1/rA:20O1NNNCCCCC3HHHHHHHHHHH/rB:;;s3;s2;s2s5;s2;s7;s1s3s8;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000284025 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H11N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.07300000000001 0 1 AuxInfo=1/0/N:8,7,5,6,9,4,3,2,1/E:(3,4)/CRV:5.3,9.1/rA:20O1NNNCCCCC3HHHHHHHHHHH/rB:;;s3;s2;s2s5;s2;s7;s1s3s8;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13547.inp" -scrdir="/scratch/" chk=000284025-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 000284025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 1 1 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| 0.000157 0.000045 0.022642 0.008128 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.123247e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 441.5302239520 112 260 112 35 35 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 0 118.07300000000001 AuxInfo=1/0/N:8,7,5,6,9,4,3,2,1/E:(3,4)/CRV:5.3,9.1/rA:20O1NNNCCCCC3HHHHHHHHHHH/rB:;;s3;s2;s2s5;s2;s7;s1s3s8;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.385412 0.000000 2.322109 4.830579 0.000000 2.831420 6.166860 1.421109 0.000000 5.304867 1.508478 6.150222 7.412347 0.000000 4.944049 1.512334 5.756491 7.056285 1.521646 0.000000 2.986818 1.489525 3.646780 4.879960 2.534500 2.534765 0.000000 2.466665 2.468877 2.463269 3.813342 3.822777 3.302519 1.542999 0.000000 1.268827 3.833074 1.391730 2.472295 5.026853 4.610799 2.536977 1.527807 0.000000 5.120910 2.246823 6.301166 7.442040 1.099139 2.245450 2.693067 4.144732 5.089354 0.000000 6.315717 2.211561 6.968864 8.265244 1.094248 2.277937 3.427950 4.666077 5.943299 1.850336 0.000000 5.788633 2.214986 6.361573 7.708324 2.277778 1.094366 3.427475 3.920907 5.329310 3.167763 2.622903 0.000000 4.479499 2.249310 5.647472 6.840731 2.246359 1.099494 2.690300 3.318601 4.384654 2.520690 3.168987 1.852137 0.000000 3.296840 2.106470 3.700807 4.836448 2.959096 3.406806 1.106027 2.184390 2.830986 2.986162 3.662190 4.279811 3.690050 0.000000 2.660992 2.188255 4.026210 5.079923 2.703350 2.683246 1.114699 2.175585 2.714421 2.470045 3.743838 3.718581 2.430616 1.794949 0.000000 2.853104 2.682943 3.091241 4.365340 3.941912 3.005069 2.168496 1.107599 2.146275 4.346354 4.816904 3.460808 2.844272 3.088150 2.533326 0.000000 3.359633 2.699554 2.547263 3.966584 4.190321 3.743796 2.177401 1.105702 2.195082 4.699842 4.838179 4.157936 4.023826 2.509051 3.091153 1.781481 0.000000 3.241268 4.845486 1.021023 2.077289 6.269127 5.863007 3.885972 2.619728 2.111767 6.575006 6.976587 6.337363 5.917962 3.897994 4.499245 3.245116 2.257403 0.000000 2.857195 6.351249 2.023999 1.030260 7.479647 7.308933 4.967088 4.178806 2.774827 7.381065 8.330601 8.064255 7.088188 4.751153 5.071723 4.869603 4.418015 2.746984 0.000000 2.823050 6.565361 2.023123 1.030240 7.771093 7.267764 5.278852 4.149473 2.749627 7.769214 8.691846 7.904850 6.911469 5.407730 5.324708 4.476236 4.463226 2.756551 1.688022 0.000000 C5H11N3O 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 0 118.07300000000001 AuxInfo=1/0/N:8,7,5,6,9,4,3,2,1/E:(3,4)/CRV:5.3,9.1/rA:20O1NNNCCCCC3HHHHHHHHHHH/rB:;;s3;s2;s2s5;s2;s7;s1s3s8;s5;s5;s6;s6;s7;s7;s8;s8;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;; 5.4991107 0.6022026 0.5836008 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= 14757 LenC2= 2748 LenP2D= 9794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.20D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -435.781880541337 -435.667808960231 0.114071581106 -435.917305479627 -0.249496519396 -435.959169416304 -0.041863936677 -435.970081777501 -0.010912361197 -435.972441429375 -0.002359651875 -435.972564501744 -0.000123072368 -435.972571804755 -0.000007303011 -435.972605602376 -0.000033797621 -435.972604994861 0.000000607515 -435.972605756401 -0.000000761540 -435.972605766550 -0.000000010148 -435.972605774415 -0.000000007865 -435.972605775548 -0.000000001134 -435.972605775551 -0.000000000003 -435.972605775557 -0.000000000006 -435.972605776 16 4.339462386308e+02 -1.900733290774e+03 5.892842224156e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21041649. IVT= 57754 IEndB= 57754 NGot= 402653184 MDV= 382570475 LenX= 382570475 LenY= 382557490 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21036390. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.28D-15 1.59D-09 XBig12= 8.93D+01 5.14D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.28D-15 1.59D-09 XBig12= 3.82D+01 1.39D+00. 60 vectors produced by pass 2 Test12= 4.28D-15 1.59D-09 XBig12= 1.16D-01 4.69D-02. 60 vectors produced by pass 3 Test12= 4.28D-15 1.59D-09 XBig12= 3.92D-05 8.41D-04. 31 vectors produced by pass 4 Test12= 4.28D-15 1.59D-09 XBig12= 2.38D-09 8.02D-06. 3 vectors produced by pass 5 Test12= 4.28D-15 1.59D-09 XBig12= 2.34D-13 5.59D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 274 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.922 1.037 68.167 1.678 -1.032 63.538 134.526 6.539 135.362 4.018 1.857 104.596 (Enter /mnt/data/applications/G09/g09/l716.exe) PT394S 2018-03-26T17:31:25.000+02:00 -18.73638 -14.05380 -14.02277 -14.00241 -10.00361 -9.92688 -9.92491 -9.92475 -9.91133 -0.95666 -0.89249 -0.88000 -0.74840 -0.70738 -0.62208 -0.55644 -0.55077 -0.52585 -0.47636 -0.46518 -0.45153 -0.44518 -0.40684 -0.40298 -0.37439 -0.34806 -0.33344 -0.32746 -0.31372 -0.28969 -0.27708 -0.22908 -0.21945 -0.20757 -0.18659 -0.02742 0.04742 0.05709 0.06362 0.07120 0.09091 0.09791 0.11780 0.13051 0.13824 0.14190 0.14648 0.15999 0.16577 0.18603 0.20165 0.20667 0.22215 0.22933 0.24742 0.26575 0.28434 0.29379 0.30810 0.32701 0.34580 0.35839 0.36423 0.37218 0.37987 0.38892 0.41399 0.43261 0.44309 0.47191 0.48072 0.49070 0.49872 0.53170 0.54887 0.59012 0.63042 0.63498 0.68042 0.75819 0.78584 0.82942 0.83778 0.84707 0.88175 0.89409 0.91858 0.92994 0.93452 0.96910 0.98990 1.02475 1.08368 1.09974 1.11392 1.15197 1.19504 1.21866 1.25796 1.35454 1.40384 1.48855 1.68447 22.39916 22.47582 22.56265 22.59329 22.64561 31.39035 31.45879 31.50550 41.55348 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 N N N C C C C C H H H H H H H H H H H -0.270247 -0.098026 -0.380914 -0.504861 -0.410460 -0.423262 -0.390447 -0.509671 0.224332 0.217149 0.239707 0.239278 0.222037 0.231979 0.214981 0.240683 0.225262 0.322046 0.305549 0.304883 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N N N C C C C C -0.270247 -0.098026 -0.058868 0.105572 0.046396 0.038054 0.056513 -0.043725 0.224332 0.00000 1.85014879e-01 -3.55309208e-01 5.23368846e-02 1.01922103e+02 1.03668190e+00 6.81666042e+01 1.67793417e+00 -1.03214025e+00 6.35383048e+01 -7.2556 -2.9647 -0.0005 -0.0002 0.0006 13.8855 30.8727 63.0358 107.1484 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 30.4360 61.8140 107.1422 110.2602 133.5599 210.4689 253.4849 263.4094 339.4572 397.6683 442.5301 561.7375 630.5032 680.6252 749.9432 776.1744 791.0372 816.5680 828.2181 947.4744 972.9425 986.9914 1035.9355 1061.2421 1066.8398 1080.8965 1108.5117 1141.8486 1149.9840 1198.9358 1246.9019 1262.5604 1278.7919 1287.1981 1316.5830 1364.3604 1439.5803 1446.5867 1456.2320 1467.7372 1485.4944 1616.7839 1680.0495 2921.6961 2994.5767 3031.3856 3053.7396 3061.6977 3063.6932 3164.3364 3181.8314 3392.5109 3507.0426 3550.1750 4.1733 3.5865 3.0134 3.3011 1.2252 2.3117 3.5081 4.1859 3.2403 2.6086 3.1324 1.4359 2.1473 4.1248 2.4975 1.9111 1.3630 1.7329 2.3406 4.3874 1.3704 1.7141 2.0035 1.6709 1.7703 1.3054 1.7577 1.4353 2.5787 1.4391 1.9661 2.7318 1.2270 1.1694 1.5225 1.4111 1.7447 1.0934 1.0794 1.1445 1.1162 7.0448 1.0640 1.0668 1.0596 1.0929 1.0506 1.1005 1.0634 1.1147 1.1155 1.0428 1.0986 1.0797 0.0023 0.0081 0.0204 0.0236 0.0129 0.0603 0.1328 0.1711 0.2200 0.2431 0.3614 0.2670 0.5030 1.1258 0.8276 0.6783 0.5025 0.6808 0.9460 2.3206 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