Gaussian 09 GINC-KIMIK2106 CBGUSER 000154015 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 134.07240000000002 0 1 AuxInfo=1/0/N:8,10,7,6,9,5,3,4,2,1/CRV:5.3,6.1,7.2,8.2,9.1/rA:19OO1N2N2N1CCCC3CHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s1s2s6;s1;s6;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24002.inp" -scrdir="/scratch/" chk=000154015.chk nprocshared=8 mem=21GB #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 000154015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 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 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 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 (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 1 2 3 3 4 6 6 6 6 7 7 8 8 8 10 10 10 9 10 9 4 7 5 7 8 9 11 12 13 14 15 16 17 18 19 1.3663 1.4311 1.224 1.2433 1.4662 1.1406 1.5299 1.5286 1.5213 1.098 1.0975 1.0972 1.0953 1.0949 1.0958 1.0941 1.0933 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 7 7 7 8 8 9 3 3 3 6 6 12 6 6 6 14 14 15 1 1 2 1 1 1 17 17 18 1 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 7 8 9 11 9 11 11 6 12 13 12 13 13 14 15 16 15 16 16 2 6 6 17 18 19 18 19 19 115.5266 115.7255 112.0522 111.0057 108.753 111.0271 107.0984 106.6517 110.7386 109.7126 109.5222 109.4921 110.1946 107.1085 111.7798 110.8335 110.6837 108.2001 107.3433 107.8391 125.7101 109.4768 124.8131 110.2319 108.1077 110.2587 108.7249 110.7264 108.7231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A30 A31 3 3 4 4 5 5 18 18 -1 -2 180.1198 estimate D2E/DX2|estimate D2E/DX2 180.5741 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 10 10 9 9 9 4 4 4 8 8 8 9 9 9 11 11 11 7 7 7 9 9 9 11 11 11 7 7 8 8 11 11 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 2 6 17 18 19 6 12 13 3 12 13 3 12 13 3 12 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 2 -0.0047 -179.9279 -61.3417 179.9415 61.2114 178.5019 -60.5226 56.7737 64.8856 -56.2204 -173.7821 -59.881 179.013 61.4513 -176.9154 61.9786 -55.5831 -63.8387 56.9533 176.5588 60.916 -178.2921 -58.6865 176.9841 -62.224 57.3815 -58.518 121.558 176.1387 -3.7852 59.7954 -120.1286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2937 LenP2D= 10477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 2.80D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00158 0.00395 0.00401 0.01246 0.02139 0.03571 0.04040 0.04898 0.05258 0.05571 0.05643 0.05683 0.05848 0.07432 0.10303 0.10731 0.10943 0.11885 0.13912 0.14437 0.15822 0.15995 0.16034 0.16090 0.16413 0.17478 0.18573 0.22030 0.22581 0.24881 0.25870 0.26267 0.29629 0.29809 0.30595 0.33832 0.33948 0.34058 0.34179 0.34218 0.34331 0.34341 0.34411 0.35754 0.37456 0.41562 0.49325 0.83515 0.92016 1.27582 RFO step: Lambda=-2.65916232D-08. 1 2 0.00104085 0.00000092 0.00000063 0.00000002 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.64476 2.80295 2.36009 2.38766 2.84146 2.24755 2.91851 2.91225 2.89946 2.09819 2.09489 2.08865 2.08322 2.08798 2.08260 2.08371 2.07656 2.08438 2.01801 2.07561 1.96692 1.94353 1.85024 1.93655 1.91034 1.85027 1.87919 1.91858 1.92743 1.90677 1.92334 1.90830 1.92429 1.92433 1.93493 1.89563 1.88498 1.89870 2.14284 1.93337 2.20633 1.92149 1.83024 1.92384 1.94145 1.90526 1.94078 3.17424 3.32980 -0.02780 -3.13302 -1.02583 -3.11579 1.07702 3.00220 -1.20550 0.90157 1.07804 -1.00499 -3.10193 -1.11122 3.08894 0.99199 -3.11583 1.08433 -1.01262 -1.01419 1.07879 -3.10069 1.17885 -3.01135 -0.90766 -3.06840 -0.97542 1.12828 -0.79606 2.38354 -3.00211 0.17748 1.20854 -1.89505 0.00004 0.00005 -0.00003 0.00004 0.00002 -0.00007 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00014 -0.00005 0.00000 0.00000 -0.00003 0.00011 -0.00004 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00008 0.00005 0.00000 -0.00016 -0.00008 0.00002 0.00008 0.00014 0.00003 -0.00007 0.00003 -0.00001 -0.00001 0.00004 0.00003 -0.00003 0.00009 0.00000 -0.00005 -0.00004 0.00000 -0.00015 0.00015 -0.00002 -0.00006 -0.00005 0.00003 0.00007 0.00001 0.00014 -0.00023 -0.00006 -0.00019 0.00035 0.00035 0.00039 -0.00113 -0.00117 -0.00115 0.00015 0.00022 0.00019 0.00024 0.00032 0.00029 0.00020 0.00027 0.00025 -0.00051 -0.00050 -0.00052 -0.00070 -0.00070 -0.00071 -0.00046 -0.00046 -0.00047 -0.00184 -0.00197 -0.00173 -0.00186 -0.00193 -0.00206 0.00003 0.00007 -0.00002 0.00002 0.00003 -0.00003 -0.00015 0.00003 0.00001 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00010 0.00008 0.00002 0.00007 0.00000 -0.00006 0.00001 0.00013 -0.00006 0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00002 -0.00002 0.00001 0.00006 -0.00011 0.00004 -0.00001 -0.00002 -0.00003 0.00000 0.00006 -0.00001 0.00014 -0.00001 -0.00005 -0.00005 0.00040 0.00041 0.00045 -0.00072 -0.00082 -0.00078 -0.00017 -0.00011 -0.00004 -0.00007 -0.00001 0.00006 -0.00006 -0.00001 0.00007 0.00068 0.00073 0.00071 0.00052 0.00057 0.00055 0.00057 0.00062 0.00060 0.00002 0.00003 0.00016 0.00016 0.00006 0.00007 0.00019 0.00021 -0.00008 0.00002 0.00004 -0.00006 -0.00004 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00009 0.00004 -0.00005 -0.00026 0.00000 0.00004 0.00015 0.00014 -0.00003 -0.00006 0.00016 -0.00007 0.00000 0.00000 0.00006 -0.00002 0.00004 0.00002 -0.00007 -0.00003 0.00006 -0.00026 0.00020 -0.00003 -0.00007 -0.00008 0.00004 0.00013 0.00000 0.00027 -0.00024 -0.00011 -0.00024 0.00075 0.00076 0.00084 -0.00185 -0.00199 -0.00193 -0.00002 0.00011 0.00016 0.00017 0.00031 0.00035 0.00014 0.00027 0.00031 0.00017 0.00023 0.00020 -0.00019 -0.00013 -0.00016 0.00011 0.00016 0.00013 -0.00181 -0.00194 -0.00157 -0.00170 -0.00186 -0.00199 2.64494 2.80317 2.36001 2.38768 2.84150 2.24749 2.91847 2.91224 2.89944 2.09817 2.09491 2.08868 2.08324 2.08801 2.08262 2.08370 2.07658 2.08436 2.01793 2.07566 1.96687 1.94327 1.85024 1.93659 1.91049 1.85041 1.87916 1.91852 1.92759 1.90670 1.92334 1.90830 1.92434 1.92431 1.93497 1.89565 1.88491 1.89867 2.14290 1.93311 2.20653 1.92146 1.83017 1.92376 1.94149 1.90539 1.94078 3.17452 3.32956 -0.02791 -3.13326 -1.02508 -3.11503 1.07786 3.00035 -1.20749 0.89964 1.07802 -1.00488 -3.10178 -1.11104 3.08925 0.99235 -3.11570 1.08459 -1.01231 -1.01402 1.07902 -3.10050 1.17866 -3.01149 -0.90782 -3.06829 -0.97526 1.12841 -0.79787 2.38159 -3.00368 0.17578 1.20668 -1.89704 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000015 0.003877 0.001041 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.288535e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 3 4 6 6 6 6 7 7 8 8 8 10 10 10 9 10 9 4 7 5 7 8 9 11 12 13 14 15 16 17 18 19 1.3995 1.4833 1.2489 1.2635 1.5036 1.1894 1.5444 1.5411 1.5343 1.1103 1.1086 1.1053 1.1024 1.1049 1.1021 1.1027 1.0989 1.103 -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 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 9 4 7 7 7 8 8 9 3 3 3 6 6 12 6 6 6 14 14 15 1 1 2 1 1 1 17 17 18 1 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 7 8 9 11 9 11 11 6 12 13 12 13 13 14 15 16 15 16 16 2 6 6 17 18 19 18 19 19 115.6237 118.9239 112.6961 111.356 106.0109 110.9559 109.4545 106.0124 107.6698 109.9268 110.4334 109.2498 110.199 109.3377 110.2535 110.2559 110.8635 108.6114 108.0012 108.7877 122.7757 110.7738 126.4135 110.0931 104.8651 110.2278 111.237 109.1631 111.1986 -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 A30 3 4 5 18 -1 181.8708 -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 10 10 9 9 9 4 4 4 8 8 8 9 9 9 11 11 11 7 7 7 9 9 9 11 11 11 7 7 8 8 11 1 1 1 1 1 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 10 10 10 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 2 6 17 18 19 6 12 13 3 12 13 3 12 13 3 12 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 -1.5926 -179.5086 -58.7755 -178.5214 61.7087 172.0136 -69.07 51.6561 61.7671 -57.5815 -177.7277 -63.6681 176.9833 56.8371 -178.524 62.1274 -58.0188 -58.1087 61.8103 -177.6567 67.5431 -172.5378 -52.0048 -175.8063 -55.8872 64.6458 -45.6109 136.5665 -172.0083 10.1691 69.2441 -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 0 134.07240000000002 AuxInfo=1/0/N:8,10,7,6,9,5,3,4,2,1/CRV:5.3,6.1,7.2,8.2,9.1/rA:19OO1N2N2N1CCCC3CHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s1s2s6;s1;s6;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.305954 0.000000 3.422131 3.559098 0.000000 4.320735 4.726076 1.243304 0.000000 5.271770 5.823480 2.383847 1.140564 0.000000 2.359519 2.436954 2.465531 3.604981 4.699216 0.000000 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-0.00340 0.00189 -0.00010 -0.01375 -0.01967 0.02330 -0.00263 0.00079 -0.02667 -0.03122 0.05616 -0.04048 -0.09182 -0.01774 0.09489 -0.00859 -0.11055 -0.02306 -0.01354 -0.10947 0.00104 -0.00799 -0.02162 -0.00415 -0.00563 -0.01520 0.00063 -0.11641 -0.00180 -0.31526 0.11167 -0.14806 0.16395 -0.22337 -1.25335 0.24294 0.11950 1.54554 -0.29219 -0.31395 0.20292 -0.07998 -0.30440 0.62221 0.61180 -0.44061 -0.59397 -0.15086 -0.18109 0.58580 -0.82715 0.09627 0.82954 -0.27439 0.61010 0.17881 0.40757 -0.07031 -0.80899 0.38337 0.63141 0.38964 0.56812 0.25715 -0.07207 0.21310 0.12819 0.44829 0.07204 -0.14346 0.02507 -0.10102 -1.45996 -0.11790 -0.85894 0.26854 0.01932 -0.27196 0.19735 0.36094 -0.55949 0.40743 1.77729 1.42389 0.45438 0.09018 -0.54525 0.36509 -0.53026 0.16049 -0.31024 -0.09189 0.35808 0.13339 -0.00378 -0.12222 -0.01662 -0.01084 -0.02462 -0.01048 0.00387 -0.01243 0.04855 0.01305 -0.00007 0.00001 -0.00002 -0.00001 -0.00001 -0.00009 -0.00002 -0.00051 -0.00016 -0.00007 0.00025 0.01226 -0.01292 -0.00059 -0.01674 0.08445 0.03747 -0.07343 -0.07416 0.08871 0.00970 0.00827 0.08679 -0.08223 -0.02091 -0.07831 0.10327 -0.02777 -0.04345 -0.11930 0.06184 0.02344 -0.01198 0.09013 -0.12100 0.00381 0.00142 -0.00345 0.00870 0.03634 0.01672 -0.02352 -0.00486 -0.02018 0.03343 -0.01594 0.02720 0.03154 0.00893 0.00280 0.11571 -0.05791 0.03547 0.00893 -0.04781 0.03612 -0.04857 -0.01084 0.00073 0.02326 -0.00032 -0.04840 -0.01537 0.03121 0.02509 0.00292 0.06515 -0.04818 0.03262 0.01376 -0.00224 0.06472 -0.06669 0.05907 0.05869 0.09852 0.06842 0.05511 -0.03159 0.00443 0.00507 0.05097 -0.02761 -0.02844 -0.10805 -0.00121 0.10135 0.02446 0.14667 -0.00830 -0.19918 -0.08416 0.19906 0.96538 0.78506 -0.30407 0.49133 -0.04833 -0.05802 -0.21758 0.01699 -0.14128 0.27040 -0.14837 0.16228 -0.00248 0.03188 0.13213 0.00612 0.02699 -0.00216 0.00389 0.00458 0.00131 0.00020 0.00018 0.00506 -0.00488 -0.00080 -0.00030 0.00011 0.00010 0.00006 -0.00066 -0.00013 0.00391 0.00023 -0.00006 -0.00122 0.00031 0.00266 0.00094 0.00215 0.00093 0.00245 -0.01696 -0.02911 0.03543 0.00214 0.00538 0.04249 -0.05224 -0.00485 -0.04711 0.05043 -0.01702 -0.02934 -0.07919 0.05007 0.02943 -0.00547 0.09700 -0.13974 -0.00473 -0.00238 -0.01450 0.01212 0.12302 0.08533 -0.33075 -0.19658 -0.80500 0.69200 -0.48714 0.49620 0.32038 0.02669 0.01527 1.56775 -0.61578 0.48815 0.06514 -0.64204 0.42996 -0.36150 0.16292 0.16840 0.20903 0.11170 -0.23835 -0.12668 0.18369 0.11964 0.05652 0.32025 -0.08799 0.06078 -0.03353 -0.11733 0.18575 -0.13500 0.19186 0.27139 0.23917 0.14199 0.14016 -0.15241 0.07762 -0.34580 0.14684 -0.37423 -0.02201 -0.52949 0.17685 -0.96055 -0.43515 -1.04029 -0.08655 0.49832 0.11033 -0.27164 -1.09988 -1.54747 0.45409 -1.10269 -0.35531 -0.01147 0.39687 0.18239 -0.16788 0.09429 0.16199 -0.26495 0.05919 0.34114 0.39074 0.02523 -0.17569 0.02095 -0.00403 -0.01581 -0.01035 -0.00236 -0.00145 0.06030 -0.00887 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 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 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 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 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 1.13231 0.85935 0.94759 0.87278 1.20386 1.03690 1.21545 0.39541 0.17552 0.40732 1.13249 0.85917 0.97703 0.84018 1.08381 1.25577 1.05513 0.34595 0.41877 0.23433 1.15966 0.83044 0.87511 0.76145 0.86246 1.03578 1.02786 0.02309 0.23814 0.23350 1.15942 0.83071 0.89805 0.44397 1.02956 1.02607 1.00052 0.08941 0.25053 0.30565 1.16039 0.82964 0.95013 0.77832 0.95127 0.96304 0.79434 0.18857 0.23301 0.18470 1.17425 0.81404 0.72865 0.57597 0.85852 0.87802 0.91986 0.06100 0.04725 0.13678 1.17431 0.81419 0.74048 0.64366 0.88803 0.96044 0.80219 0.10659 0.21659 0.07697 1.17420 0.81434 0.72461 0.69112 0.93557 0.86637 0.92768 0.22066 0.15026 0.19983 1.17458 0.81393 0.80614 0.22192 0.80744 0.81972 0.83722 0.13307 0.05924 0.08166 1.17427 0.81434 0.75068 0.65949 0.88706 0.83701 0.94483 0.14650 0.13552 0.17537 0.51359 0.24129 0.51746 0.24487 0.51546 0.22102 0.50963 0.23075 0.51505 0.27736 0.51259 0.25598 0.51375 0.24069 0.51610 0.24811 0.51415 0.24581 1.4902 -0.2086 3.0235 3.3773 -65.8303 -53.4887 -60.9802 -8.1420 1.7107 3.0985 -5.7306 6.6110 -0.8805 -8.1420 1.7107 3.0985 42.7834 -14.3028 0.1908 12.6593 0.9485 9.5576 -14.1822 -2.3180 -0.1784 2.6291 -1554.7381 -624.0833 -201.2494 -84.5577 19.0319 -12.4677 -3.2034 13.6324 2.7712 -326.3049 -272.7760 -137.2796 4.6322 1.6600 6.2068 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:8,10,7,6,9,5,3,4,2,1/CRV:5.3,6.1,7.2,8.2,9.1/rA:19OO1N2N2N1CCCC3CHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s1s2s6;s1;s6;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.326144 0.000000 3.318686 3.761712 0.000000 4.141457 4.894058 1.263498 0.000000 5.114474 5.975927 2.444367 1.189350 0.000000 2.415809 2.487750 2.460864 3.645008 4.826657 0.000000 2.805755 3.637777 1.503637 2.386432 3.506872 1.544408 0.000000 3.765574 2.867931 2.980452 4.198064 5.357380 1.541098 2.568435 0.000000 1.399545 1.248906 2.971473 4.089372 5.205121 1.534326 2.542676 2.533871 0.000000 1.483258 2.732436 4.457141 5.145555 5.975903 3.790360 4.223331 4.970059 2.440133 0.000000 2.706107 3.082072 3.401646 4.480941 5.627130 1.110314 2.136337 2.178893 2.127630 4.079367 0.000000 3.833348 4.543637 2.150829 2.774619 3.764213 2.177849 1.108570 2.791756 3.495484 5.284408 2.470069 0.000000 2.457202 3.985171 2.154750 2.669741 3.619788 2.187598 1.105266 3.521128 2.769549 3.819931 2.454669 1.806099 0.000000 4.070508 2.985485 2.620468 3.772999 4.864483 2.183229 2.808229 1.102395 2.845823 5.149514 3.095327 3.121269 3.828101 0.000000 4.588622 3.948266 3.411428 4.492720 5.594185 2.185145 2.838530 1.104911 3.490782 5.900665 2.492617 2.609517 3.830752 1.792646 0.000000 4.074602 2.670570 3.956387 5.203200 6.367797 2.190723 3.524346 1.102063 2.731094 5.093967 2.557109 3.812637 4.358178 1.783458 1.794356 0.000000 2.130645 2.706258 4.368276 4.989288 5.741914 4.138771 4.504424 5.113180 2.719848 1.102651 4.669817 5.608876 4.254132 5.060430 6.118225 5.250268 0.000000 2.060060 3.797644 4.923969 5.408573 6.103090 4.474227 4.633247 5.799641 3.319474 1.098866 4.652991 5.653187 3.986512 6.006859 6.648162 6.022220 1.816904 0.000000 2.132606 2.728063 5.263784 6.082501 6.981885 4.148408 4.892970 5.203240 2.743326 1.103005 4.272256 5.901952 4.573490 5.498316 6.151734 5.098014 1.797480 1.816779 0.000000 1.7347889 0.8473754 0.6520441 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2936 LenP2D= 10449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.25D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -509.673564004494 -508.977661702361 0.695902302133 -509.532588211995 -0.554926509634 -509.761210788949 -0.228622576954 -509.760148445953 0.001062342996 -509.909037491600 -0.148889045647 -509.916735304721 -0.007697813121 -509.916957562238 -0.000222257517 -509.917324353625 -0.000366791387 -509.917341346329 -0.000016992704 -509.917342577935 -0.000001231606 -509.917280606099 0.000061971836 -509.917280431265 0.000000174834 -509.917280634276 -0.000000203011 -509.917280722475 -0.000000088199 -509.917280769735 -0.000000047261 -509.917280773050 -0.000000003315 -509.917280773365 -0.000000000315 -509.917280773402 -0.000000000037 -509.917280773406 -0.000000000004 -509.917280773 20 5.082836819359e+02 -2.248399971223e+03 7.020603255677e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25683491. IVT= 62012 IEndB= 62012 NGot= 2818572288 MDV= 2793859546 LenX= 2793859546 LenY= 2793845181 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.86300570e-01 -8.20636927e-02 1.18954743e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.007752710 -0.003735898 0.018509819 0.020478011 -0.000014423 -0.031837353 0.015394215 0.007232119 -0.022943227 0.067784819 0.033616971 0.003816961 -0.092974161 -0.045946175 -0.000177228 -0.001554297 0.007629649 -0.004226496 0.005934537 0.000216781 0.017255447 0.001341538 0.002957266 -0.004747861 -0.023624818 0.017594161 0.019650205 0.012706163 -0.020453383 -0.005648435 -0.000665615 -0.003247738 0.008467623 -0.002961853 0.007273379 0.004456653 0.003180171 -0.005813812 0.004544453 -0.001980815 -0.001982794 -0.003892401 -0.004155813 0.003500370 0.004339159 0.004561924 0.001923052 -0.001108124 0.000983453 -0.000644634 -0.007444996 -0.002441448 -0.001715086 0.005689286 0.005746699 0.001610193 -0.004703486 0.092974161 0.019624483 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -509.930389911862 -509.930422346229 -0.000032434367 -509.930422778324 -0.000000432096 -509.930422735569 0.000000042756 -509.930422933040 -0.000000197471 -509.930422956635 -0.000000023595 -509.930422958311 -0.000000001676 -509.930422958381 -0.000000000070 -509.930422958386 -0.000000000005 -509.930422958 9 5.075942934301e+02 -2.233116060603e+03 6.949837093477e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25682452. IVT= 62012 IEndB= 62012 NGot= 2818572288 MDV= 2793859546 LenX= 2793859546 LenY= 2793845181 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 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 -18.813790 -18.767128 -14.159434 -14.076063 -14.059619 -10.033975 -9.963386 -9.955667 -9.940133 -9.891384 -1.045283 -1.014341 -0.936763 -0.905660 -0.759681 -0.669368 -0.655803 -0.584061 -0.522119 -0.493575 -0.464987 -0.458314 -0.441689 -0.429616 -0.417058 -0.405661 -0.395326 -0.379340 -0.379108 -0.349930 -0.335357 -0.330611 -0.315051 -0.309648 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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 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 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 1.13240 0.85929 0.95064 0.89434 1.19966 1.00738 1.20827 0.41545 0.18620 0.42865 1.13254 0.85914 0.97837 0.85233 1.06578 1.27147 1.03783 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0.258661 -0.502692 0.242582 0.233390 0.263833 0.255926 0.205557 0.240497 0.247574 0.232639 0.241507 0.00000 5.37048411e-01 -2.35051299e-03 1.21538410e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3650 -0.0060 3.0892 3.3774 -67.6380 -53.8454 -59.6647 -9.2484 0.7571 3.0636 -7.2553 6.5374 0.7180 -9.2484 0.7571 3.0636 29.2421 -11.3579 -1.6995 14.1962 1.4957 14.3448 -13.3763 -1.1535 0.4696 5.2074 -1523.1097 -673.8031 -200.0236 -112.1072 1.9976 -37.6952 -11.6203 6.1743 -2.9963 -341.4241 -271.4441 -146.3431 -2.0488 -5.1210 -1.8979 0 -509.930423 8.109E-9 2.825E-5 -5.3941566,4.8603656,0.5337909,-6.8759231,0.5629058,2.2777391 C01 [X(C5H9N3O2)] 0.5370484 -0.0023505 1.2153841 @ -0.000033274 0.000010555 0.000064150 -0.000018762 -0.000014922 0.000021092 0.000023930 0.000027404 -0.000005346 -0.000088454 -0.000064623 -0.000016962 0.000056092 0.000042241 0.000020004 -0.000029390 -0.000011890 0.000036371 0.000041185 0.000004110 -0.000024277 -0.000003376 -0.000007530 -0.000001862 0.000029788 0.000037613 -0.000083773 0.000037969 -0.000027819 -0.000046223 0.000000606 -0.000000795 0.000002684 -0.000002593 0.000013567 0.000010568 0.000001190 -0.000004308 0.000019916 -0.000002911 0.000000999 -0.000013943 0.000001192 0.000008098 0.000006352 0.000006486 0.000000391 -0.000012777 -0.000011354 -0.000003284 0.000001726 -0.000007403 -0.000009300 0.000011160 -0.000000920 -0.000000506 0.000011140 134.07240000000002 AuxInfo=1/0/N:8,10,7,6,9,5,3,4,2,1/CRV:5.3,6.1,7.2,8.2,9.1/rA:19OO1N2N2N1CCCC3CHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s1s2s6;s1;s6;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000154015 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.07240000000002 0 1 AuxInfo=1/0/N:8,10,7,6,9,5,3,4,2,1/CRV:5.3,6.1,7.2,8.2,9.1/rA:19OO1N2N2N1CCCC3CHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s1s2s6;s1;s6;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25264.inp" -scrdir="/scratch/" chk=000154015-Freq.chk nprocshared=8 mem=21GB #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 000154015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 14 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 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 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 (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| 0.000095 0.000033 0.017421 0.006249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.585995e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 520.6076392613 118 276 118 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:8,10,7,6,9,5,3,4,2,1/CRV:5.3,6.1,7.2,8.2,9.1/rA:19OO1N2N2N1CCCC3CHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s1s2s6;s1;s6;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.326144 0.000000 3.318686 3.761712 0.000000 4.141458 4.894058 1.263498 0.000000 5.114473 5.975927 2.444368 1.189350 0.000000 2.415809 2.487750 2.460864 3.645008 4.826656 0.000000 2.805755 3.637777 1.503637 2.386432 3.506871 1.544407 0.000000 3.765575 2.867931 2.980452 4.198065 5.357380 1.541099 2.568435 0.000000 1.399545 1.248906 2.971472 4.089372 5.205121 1.534326 2.542676 2.533871 0.000000 1.483258 2.732436 4.457141 5.145556 5.975903 3.790359 4.223331 4.970059 2.440134 0.000000 2.706107 3.082072 3.401645 4.480940 5.627130 1.110313 2.136336 2.178893 2.127629 4.079367 0.000000 3.833348 4.543637 2.150829 2.774619 3.764213 2.177849 1.108570 2.791756 3.495484 5.284409 2.470069 0.000000 2.457202 3.985171 2.154750 2.669741 3.619787 2.187598 1.105266 3.521129 2.769549 3.819931 2.454669 1.806100 0.000000 4.070507 2.985484 2.620468 3.772999 4.864483 2.183229 2.808229 1.102394 2.845822 5.149513 3.095326 3.121268 3.828100 0.000000 4.588622 3.948266 3.411428 4.492720 5.594185 2.185146 2.838530 1.104912 3.490781 5.900664 2.492617 2.609517 3.830752 1.792646 0.000000 4.074602 2.670569 3.956386 5.203199 6.367796 2.190723 3.524345 1.102062 2.731093 5.093966 2.557109 3.812637 4.358177 1.783457 1.794356 0.000000 2.130644 2.706258 4.368276 4.989288 5.741914 4.138771 4.504423 5.113180 2.719848 1.102650 4.669816 5.608876 4.254132 5.060430 6.118224 5.250267 0.000000 2.060059 3.797644 4.923969 5.408573 6.103090 4.474226 4.633247 5.799641 3.319474 1.098866 4.652990 5.653187 3.986512 6.006858 6.648161 6.022219 1.816904 0.000000 2.132606 2.728063 5.263784 6.082501 6.981885 4.148408 4.892971 5.203241 2.743327 1.103004 4.272256 5.901953 4.573491 5.498315 6.151734 5.098014 1.797479 1.816779 0.000000 C5H9N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:8,10,7,6,9,5,3,4,2,1/CRV:5.3,6.1,7.2,8.2,9.1/rA:19OO1N2N2N1CCCC3CHHHHHHHHH/rB:;;s3;s4;;s3s6;s6;s1s2s6;s1;s6;s7;s7;s8;s8;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 1.7347889 0.8473754 0.6520441 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= 3081 NPrTT= 15813 LenC2= 2936 LenP2D= 10449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.25D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -509.688093116629 -508.976334946718 0.711758169911 -509.499751243842 -0.523416297124 -509.645663012942 -0.145911769100 -509.794500635448 -0.148837622506 -509.910004031354 -0.115503395906 -509.927424537859 -0.017420506505 -509.929517805909 -0.002093268050 -509.930334818249 -0.000817012341 -509.930371278218 -0.000036459968 -509.930378693484 -0.000007415267 -509.930379863567 -0.000001170083 -509.930420373098 -0.000040509531 -509.930420058124 0.000000314974 -509.930420421409 -0.000000363285 -509.930420454750 -0.000000033341 -509.930420491554 -0.000000036804 -509.930420492161 -0.000000000607 -509.930420492197 -0.000000000036 -509.930420492210 -0.000000000014 -509.930420492 20 5.075942905761e+02 -2.233116110920e+03 6.949837605904e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25682648. IVT= 62208 IEndB= 62208 NGot= 2818572288 MDV= 2793859350 LenX= 2793859350 LenY= 2793844985 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25675846. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.07D-15 1.67D-09 XBig12= 2.08D+02 7.75D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.07D-15 1.67D-09 XBig12= 4.30D+02 6.53D+00. 57 vectors produced by pass 2 Test12= 5.07D-15 1.67D-09 XBig12= 1.71D+00 1.62D-01. 57 vectors produced by pass 3 Test12= 5.07D-15 1.67D-09 XBig12= 1.24D-03 4.93D-03. 35 vectors produced by pass 4 Test12= 5.07D-15 1.67D-09 XBig12= 2.13D-07 7.43D-05. 4 vectors produced by pass 5 Test12= 5.07D-15 1.67D-09 XBig12= 1.51D-11 4.12D-07. 1 vectors produced by pass 6 Test12= 5.07D-15 1.67D-09 XBig12= 1.84D-15 5.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.77D-15 Solved reduced A of dimension 268 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.965 14.198 86.013 0.361 0.415 63.114 209.929 75.888 159.779 -4.095 -4.030 115.945 (Enter /mnt/data/applications/G09/g09/l716.exe) PT359.200S Fri Sep 1 06:43:46 2017 -18.81379 -18.76712 -14.15943 -14.07606 -14.05962 -10.03397 -9.96339 -9.95567 -9.94013 -9.89138 -1.04528 -1.01434 -0.93676 -0.90566 -0.75968 -0.66937 -0.65580 -0.58406 -0.52212 -0.49357 -0.46499 -0.45831 -0.44169 -0.42962 -0.41706 -0.40566 -0.39533 -0.37934 -0.37911 -0.34993 -0.33536 -0.33061 -0.31505 -0.30965 -0.26409 -0.26113 -0.23382 -0.22189 -0.08406 -0.05428 -0.03975 0.03456 0.05573 0.08519 0.09632 0.10471 0.11657 0.13843 0.14190 0.16174 0.16288 0.17056 0.17453 0.18230 0.19763 0.20695 0.21769 0.22964 0.23750 0.25917 0.26449 0.28557 0.30580 0.31064 0.32637 0.33695 0.34689 0.35753 0.38235 0.39524 0.41977 0.43089 0.43403 0.44142 0.48244 0.49866 0.50832 0.53410 0.56289 0.57793 0.64090 0.64365 0.69231 0.69664 0.73404 0.76140 0.82229 0.82735 0.85588 0.86239 0.90260 0.92600 0.96282 1.02295 1.03884 1.04879 1.07571 1.08572 1.09927 1.11389 1.15076 1.23323 1.26279 1.33886 1.40159 1.49687 1.65468 1.71672 22.38821 22.49740 22.53305 22.59664 22.64766 31.10933 31.50345 31.53508 41.49651 41.54001 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C H H H H H H H H H -0.282310 -0.225191 -0.066427 -0.010495 -0.063905 -0.184584 -0.392741 -0.693889 0.258720 -0.502676 0.242584 0.233384 0.263833 0.255936 0.205552 0.240503 0.247571 0.232635 0.241501 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N N C C C C C -0.282310 -0.225191 -0.066427 -0.010495 -0.063905 0.058000 0.104476 0.008101 0.258720 0.219030 0.00000 5.27778192e-01 4.43266382e-02 1.21866668e+00 9.89651249e+01 1.41976526e+01 8.60128658e+01 3.61126091e-01 4.15328411e-01 6.31137885e+01 -8.8974 -5.7377 -0.0003 0.0004 0.0009 12.0875 20.6663 39.9997 81.7528 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 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 20.4189 39.9022 81.7509 92.7809 138.3376 156.1376 183.7736 195.6598 228.3258 313.5944 317.5008 445.9605 484.7525 497.4093 547.8413 595.4478 718.2955 773.8356 841.9909 897.3255 925.4509 962.0828 1038.6565 1092.2963 1114.0794 1131.8080 1150.0651 1153.9224 1220.0409 1265.9435 1285.3276 1321.6738 1349.6838 1397.5985 1423.0374 1451.6998 1452.3036 1464.5403 1467.3509 1481.5038 1650.7327 2043.4119 2972.4012 2986.8199 3000.7215 3006.0046 3052.8153 3097.0182 3108.7487 3114.3650 3149.6126 6.3201 5.9840 4.1809 1.2090 3.9094 2.0974 1.6464 2.1608 6.1433 4.3513 2.3594 3.8794 11.4033 4.9844 6.7406 4.9500 4.0835 4.7607 3.8787 2.9457 1.8994 2.7300 1.6452 2.3036 1.2677 1.8529 1.8026 1.8368 1.1694 5.4819 2.1211 1.7508 1.2747 1.2094 1.1738 1.0736 1.0512 1.0488 1.0470 1.0554 10.0257 13.2352 1.0626 1.0775 1.0380 1.0294 1.1033 1.0992 1.1046 1.1004 1.1050 0.0016 0.0056 0.0165 0.0061 0.0441 0.0301 0.0328 0.0487 0.1887 0.2521 0.1401 0.4546 1.5788 0.7266 1.1920 1.0340 1.2413 1.6796 1.6201 1.3975 0.9585 1.4888 1.0457 1.6194 0.9271 1.3984 1.4048 1.4410 1.0255 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