Gaussian 09 GINC-KIMIK2062 CBGUSER 000096558 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10449999999997 0 1 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,3,5,4,1,2/E:(3,4)(5,6)/CRV:8.3,10.2,12.1,13.1/rA:28O1O1NNN2CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s6;s6;s7;s8;s9s10;s1s3s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30109.inp" -scrdir="/scratch/" chk=000096558.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096558 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 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 12 5 6 12 25 5 12 13 7 8 14 9 15 16 10 17 18 11 19 20 11 21 22 23 24 26 27 28 1.2352 1.2358 1.446 1.3935 1.0131 1.491 1.4037 1.4575 1.5323 1.5325 1.0972 1.5287 1.0965 1.0976 1.5288 1.0975 1.0967 1.5256 1.0968 1.096 1.5256 1.0961 1.0963 1.0971 1.0958 1.0942 1.093 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 6 12 5 5 12 2 3 3 3 7 7 8 6 6 6 9 9 15 6 6 6 10 10 17 7 7 7 11 11 19 8 8 8 11 11 21 9 9 9 10 10 23 1 1 3 4 4 4 26 26 27 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 25 25 12 13 13 4 7 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 3 4 4 26 27 28 27 28 28 122.0088 117.6615 120.0708 120.1653 118.4673 121.367 113.6082 111.0698 111.0743 107.4788 111.2554 108.0252 107.7548 112.4901 110.6274 108.8853 109.2876 108.6411 106.7229 112.489 108.9622 110.3198 108.7089 109.3376 106.85 111.6637 109.7228 109.5145 109.5028 109.5449 106.7682 111.6526 109.3679 110.1267 109.4177 109.587 106.5537 111.7222 109.3645 109.6881 109.3734 109.6712 106.8995 121.88 122.7233 115.3966 109.0944 111.2692 109.1008 108.675 110.0311 108.661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 12 12 12 25 25 25 6 6 25 25 12 13 5 5 13 13 5 5 5 12 12 12 3 3 3 8 8 8 14 14 14 3 3 3 7 7 7 14 14 14 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 12 12 12 12 5 5 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 7 8 14 7 8 14 1 4 1 4 2 2 1 3 1 3 26 27 28 26 27 28 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 11 21 22 11 21 22 11 21 22 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 24 87.8006 -147.8104 -30.1671 -86.354 38.035 155.6783 0.0061 179.9077 174.0231 -6.0753 179.9953 -0.1984 179.7951 -0.1055 -0.0054 -179.9061 -60.1366 179.9717 60.0933 119.6673 -0.2244 -120.1029 71.7265 -50.8096 -167.7919 -52.5599 -175.096 67.9217 -170.6376 66.8264 -50.156 -71.7171 167.6641 50.6588 52.5667 -68.052 174.9426 170.8075 50.1887 -66.8166 53.755 -67.8469 175.2674 177.0428 55.4408 -61.4449 -66.8671 171.5309 54.6452 -53.7637 -175.0088 68.2172 67.0007 -54.2445 -171.0185 -176.6923 62.0625 -54.7115 -54.335 66.8975 -176.1653 67.394 -171.3735 -54.4362 -175.8298 -54.5973 62.3399 54.3363 -66.891 176.1763 175.5525 54.3252 -62.6075 -67.9548 170.8179 53.8852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 168 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5483 LenP2D= 18674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.65D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00551 0.00564 0.00670 0.00932 0.01044 0.01349 0.01638 0.01809 0.01908 0.02036 0.03627 0.03876 0.04178 0.04226 0.04343 0.04644 0.04812 0.04868 0.05064 0.05507 0.05591 0.05653 0.06127 0.06697 0.07610 0.07821 0.07980 0.08134 0.08157 0.08191 0.08231 0.08352 0.08788 0.12069 0.12174 0.14275 0.15342 0.15449 0.15984 0.16124 0.16280 0.17415 0.18062 0.21148 0.21966 0.23566 0.25130 0.27034 0.27926 0.28094 0.28241 0.29443 0.29575 0.30613 0.33670 0.33960 0.33965 0.34004 0.34024 0.34053 0.34072 0.34094 0.34120 0.34126 0.34146 0.34333 0.34347 0.34693 0.35896 0.37918 0.39269 0.43466 0.45721 0.46468 0.57191 0.74812 0.94776 RFO step: Lambda=-8.67805026D-07. 1 2 3 0.00218893 0.00000298 0.00000000 0.00000179 0.00000048 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.38490 2.42228 2.80131 2.57999 1.93626 2.62578 2.77200 2.78119 2.93672 2.92627 2.08983 2.92298 2.08938 2.09611 2.92963 2.09333 2.09212 2.92546 2.09663 2.09145 2.92533 2.09118 2.09942 2.09758 2.09170 2.08586 2.07689 2.08567 2.12480 2.10781 2.05040 2.04052 2.13338 2.10929 1.99599 1.94832 1.90833 1.85902 1.93657 1.89294 1.91692 1.96023 1.90469 1.88004 1.93995 1.90968 1.86591 1.96621 1.87746 1.91670 1.89890 1.93472 1.86614 1.94384 1.91208 1.91438 1.90977 1.92331 1.85850 1.94184 1.91019 1.92783 1.92702 1.90610 1.84870 1.94181 1.90519 1.92504 1.90223 1.92257 1.86519 2.20744 2.08775 1.98795 1.92001 1.87156 1.91964 1.93230 1.88677 1.93388 1.43188 -2.70178 -0.63139 -1.68861 0.46091 2.53130 0.01041 -3.14130 3.13157 -0.02015 -3.14020 0.00185 -3.13054 0.02042 0.01060 -3.12163 -1.05321 3.12743 1.02319 2.08886 -0.01368 -2.11792 1.20722 -0.95217 -2.97190 -0.92616 -3.08555 1.17791 -3.03311 1.09069 -0.92904 -1.23354 2.95704 0.93215 0.92294 -1.16967 3.08862 3.01565 0.92304 -1.10185 0.95614 -1.15909 3.09002 3.09573 0.98050 -1.05357 -1.13072 3.03723 1.00316 -0.94748 -3.08184 1.17248 1.13269 -1.00166 -3.03052 -3.10319 1.04564 -0.98322 -0.96801 1.13193 -3.10696 1.14857 -3.03468 -0.99038 -3.09673 -0.99679 1.04751 0.96040 -1.14128 3.10077 3.08499 0.98331 -1.05782 -1.17219 3.00931 0.96818 0.00041 -0.00016 0.00015 -0.00010 -0.00003 -0.00009 -0.00030 -0.00011 -0.00008 -0.00011 -0.00004 -0.00013 -0.00007 -0.00003 -0.00011 -0.00003 -0.00006 -0.00006 -0.00005 -0.00005 -0.00007 -0.00004 -0.00007 -0.00005 -0.00006 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00017 -0.00005 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00013 -0.00010 0.00024 -0.00003 0.00005 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00003 -0.00003 -0.00002 0.00004 -0.00003 0.00003 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00088 -0.00020 0.00047 -0.00038 0.00002 0.00042 -0.00040 -0.00041 -0.00003 -0.00013 -0.00013 -0.00036 -0.00019 -0.00010 -0.00021 -0.00012 -0.00015 -0.00020 -0.00019 -0.00013 -0.00017 -0.00010 -0.00019 -0.00014 -0.00016 0.00000 -0.00021 -0.00002 -0.00016 0.00028 -0.00011 -0.00017 -0.00007 0.00024 -0.00003 -0.00017 -0.00009 -0.00039 0.00015 0.00020 0.00028 -0.00015 0.00000 -0.00033 0.00027 0.00008 0.00011 -0.00002 -0.00024 0.00015 -0.00012 0.00018 0.00004 -0.00007 -0.00011 0.00021 -0.00011 0.00000 0.00008 -0.00006 0.00011 0.00009 0.00002 -0.00014 -0.00002 -0.00014 -0.00004 0.00005 0.00003 -0.00002 0.00011 -0.00050 -0.00035 0.00086 -0.00009 0.00005 0.00005 0.00010 -0.00014 0.00003 -0.00199 -0.00197 -0.00190 -0.00258 -0.00257 -0.00250 -0.00064 0.00093 -0.00006 0.00151 0.00017 0.00013 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-0.00003 0.00009 -0.00005 0.00010 -0.00003 -0.00006 -0.00003 0.00001 0.00007 -0.00011 0.00013 -0.00008 0.00001 0.00005 0.00005 0.00003 -0.00006 -0.00012 -0.00005 0.00017 -0.00002 0.00029 -0.00003 -0.00004 0.00000 -0.00020 -0.00107 -0.00111 -0.00106 -0.00147 -0.00151 -0.00146 -0.00051 -0.00065 -0.00013 -0.00027 -0.00066 -0.00075 -0.00032 -0.00020 -0.00024 -0.00011 0.00102 0.00090 0.00099 0.00093 0.00081 0.00090 -0.00014 -0.00013 -0.00011 -0.00001 -0.00001 0.00002 -0.00006 -0.00006 -0.00003 0.00019 0.00005 0.00013 -0.00010 -0.00024 -0.00016 0.00000 -0.00015 -0.00006 0.00018 0.00031 0.00032 0.00007 0.00020 0.00021 0.00012 0.00025 0.00026 0.00011 0.00008 -0.00006 0.00030 0.00028 0.00014 0.00014 0.00011 -0.00003 -0.00029 -0.00028 -0.00031 -0.00041 -0.00040 -0.00043 -0.00042 -0.00041 -0.00044 0.00011 0.00012 0.00014 0.00007 0.00008 0.00011 0.00020 0.00021 0.00024 0.00087 -0.00028 0.00069 -0.00026 -0.00003 0.00038 -0.00103 -0.00042 -0.00024 -0.00034 -0.00008 -0.00047 -0.00023 -0.00008 -0.00034 -0.00006 -0.00016 -0.00018 -0.00015 -0.00014 -0.00019 -0.00010 -0.00019 -0.00012 -0.00016 -0.00005 -0.00009 -0.00006 -0.00008 0.00000 0.00010 -0.00022 0.00001 0.00022 -0.00032 -0.00047 -0.00010 -0.00020 0.00029 0.00023 0.00024 -0.00026 -0.00008 -0.00024 0.00037 0.00011 0.00008 0.00002 -0.00012 0.00014 -0.00009 0.00011 -0.00008 -0.00014 -0.00015 0.00030 -0.00016 0.00010 0.00005 -0.00012 0.00008 0.00010 0.00008 -0.00024 0.00011 -0.00022 -0.00003 0.00011 0.00008 0.00001 0.00006 -0.00062 -0.00040 0.00103 -0.00011 0.00034 0.00002 0.00007 -0.00013 -0.00018 -0.00306 -0.00308 -0.00296 -0.00406 -0.00407 -0.00395 -0.00115 0.00028 -0.00019 0.00124 -0.00049 -0.00062 0.00087 -0.00046 0.00100 -0.00033 0.00149 0.00127 0.00127 0.00135 0.00113 0.00113 -0.00014 -0.00039 -0.00032 0.00011 -0.00014 -0.00007 -0.00052 -0.00076 -0.00069 0.00007 0.00025 0.00034 -0.00039 -0.00022 -0.00013 0.00023 0.00041 0.00050 0.00047 0.00086 0.00071 0.00046 0.00085 0.00070 0.00086 0.00125 0.00110 0.00020 0.00012 -0.00011 0.00001 -0.00007 -0.00031 -0.00008 -0.00016 -0.00040 -0.00091 -0.00097 -0.00085 -0.00129 -0.00135 -0.00123 -0.00126 -0.00132 -0.00121 0.00048 0.00061 0.00048 0.00056 0.00069 0.00056 0.00060 0.00072 0.00060 2.38577 2.42200 2.80200 2.57972 1.93623 2.62616 2.77097 2.78077 2.93647 2.92593 2.08975 2.92251 2.08915 2.09603 2.92929 2.09327 2.09197 2.92528 2.09648 2.09130 2.92514 2.09108 2.09923 2.09745 2.09154 2.08581 2.07680 2.08562 2.12471 2.10781 2.05050 2.04029 2.13339 2.10951 1.99568 1.94786 1.90823 1.85882 1.93686 1.89317 1.91717 1.95997 1.90462 1.87979 1.94033 1.90979 1.86599 1.96622 1.87734 1.91684 1.89882 1.93483 1.86605 1.94370 1.91193 1.91468 1.90961 1.92341 1.85855 1.94172 1.91027 1.92793 1.92711 1.90586 1.84881 1.94159 1.90516 1.92515 1.90231 1.92258 1.86525 2.20682 2.08735 1.98898 1.91989 1.87190 1.91966 1.93237 1.88664 1.93371 1.42882 -2.70486 -0.63435 -1.69266 0.45684 2.52735 0.00926 -3.14102 3.13137 -0.01890 -3.14069 0.00123 -3.12967 0.01996 0.01160 -3.12196 -1.05172 3.12870 1.02446 2.09021 -0.01255 -2.11679 1.20708 -0.95255 -2.97222 -0.92605 -3.08568 1.17784 -3.03362 1.08993 -0.92974 -1.23347 2.95729 0.93248 0.92255 -1.16989 3.08850 3.01588 0.92345 -1.10135 0.95661 -1.15823 3.09073 3.09619 0.98135 -1.05287 -1.12986 3.03848 1.00426 -0.94728 -3.08172 1.17237 1.13270 -1.00174 -3.03083 -3.10327 1.04548 -0.98362 -0.96892 1.13096 -3.10781 1.14728 -3.03602 -0.99161 -3.09799 -0.99811 1.04630 0.96088 -1.14068 3.10125 3.08556 0.98399 -1.05726 -1.17160 3.01003 0.96877 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000410 0.000060 0.009435 0.002189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.258491e-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 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 12 5 6 12 25 5 12 13 7 8 14 9 15 16 10 17 18 11 19 20 11 21 22 23 24 26 27 28 1.262 1.2818 1.4824 1.3653 1.0246 1.3895 1.4669 1.4717 1.554 1.5485 1.1059 1.5468 1.1057 1.1092 1.5503 1.1077 1.1071 1.5481 1.1095 1.1067 1.548 1.1066 1.111 1.11 1.1069 1.1038 1.099 1.1037 -DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 6 12 5 5 12 2 3 3 3 7 7 8 6 6 6 9 9 15 6 6 6 10 10 17 7 7 7 11 11 19 8 8 8 11 11 21 9 9 9 10 10 23 1 1 3 4 4 4 26 26 27 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 25 25 12 13 13 4 7 8 14 8 14 14 9 15 16 15 16 16 10 17 18 17 18 18 11 19 20 19 20 20 11 21 22 21 22 22 10 23 24 23 24 24 3 4 4 26 27 28 27 28 28 121.7418 120.7686 117.4791 116.9129 122.2337 120.8533 114.3621 111.6307 109.3395 106.5139 110.9575 108.4577 109.8317 112.313 109.1308 107.7181 111.1511 109.4166 106.9088 112.6553 107.5704 109.8189 108.7992 110.8514 106.9217 111.3739 109.554 109.6857 109.4215 110.1976 106.4844 111.2592 109.4456 110.4564 110.4102 109.2118 105.9227 111.2575 109.1591 110.2965 108.9899 110.1553 106.8674 126.4769 119.6192 113.9014 110.0083 107.2324 109.9874 110.7127 108.1041 110.8033 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 12 12 12 25 25 25 6 6 25 25 12 13 5 5 13 13 5 5 5 12 12 12 3 3 3 8 8 8 14 14 14 3 3 3 7 7 7 14 14 14 6 6 6 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 8 8 8 21 21 21 22 22 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 6 6 6 6 6 6 12 12 12 12 5 5 12 12 12 12 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 7 8 14 7 8 14 1 4 1 4 2 2 1 3 1 3 26 27 28 26 27 28 9 15 16 9 15 16 9 15 16 10 17 18 10 17 18 10 17 18 11 19 20 11 19 20 11 19 20 11 21 22 11 21 22 11 21 22 10 23 24 10 23 24 10 23 24 9 23 24 9 23 24 9 23 82.0408 -154.8007 -36.176 -96.7501 26.4084 145.0331 0.5965 -179.9835 179.4255 -1.1545 -179.9204 0.1061 -179.3667 1.1698 0.6073 -178.8563 -60.3448 179.1887 58.6246 119.6827 -0.7838 -121.3479 69.1687 -54.5552 -170.2772 -53.0649 -176.7888 67.4892 -173.7842 62.4919 -53.2302 -70.6766 169.4258 53.408 52.8805 -67.0172 176.9651 172.7839 52.8862 -63.1315 54.7828 -66.4111 177.045 177.3724 56.1786 -60.3654 -64.7855 174.0207 57.4767 -54.2868 -176.5765 67.1784 64.8986 -57.3911 -173.6362 -177.7998 59.9105 -56.3346 -55.4631 64.8546 -178.0159 65.808 -173.8742 -56.7448 -177.4294 -57.1116 60.0178 55.0268 -65.3908 177.661 176.757 56.3394 -60.6088 -67.1617 172.4206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,3,5,4,1,2/E:(3,4)(5,6)/CRV:8.3,10.2,12.1,13.1/rA:28O1O1NNN2CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s6;s6;s7;s8;s9s10;s1s3s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.601439 0.000000 2.299063 3.979817 0.000000 2.317513 2.286078 2.364320 0.000000 3.657520 1.235757 2.750769 1.491050 0.000000 2.817876 5.421741 1.445990 3.721487 4.189186 0.000000 3.441700 6.145300 2.456022 4.475997 4.955125 1.532327 0.000000 4.200186 6.070619 2.456198 4.754763 4.863069 1.532457 2.529631 0.000000 4.617820 6.228499 3.094151 5.039045 5.107412 2.544980 1.528670 2.953811 0.000000 5.206858 6.154837 3.094305 5.287764 5.018204 2.545178 2.953970 1.528798 2.525444 0.000000 5.564139 6.813080 3.680637 5.848096 5.684639 2.968653 2.527110 2.527023 1.525633 1.525600 0.000000 1.235230 3.570247 1.393472 1.403719 2.509407 2.483686 3.285413 3.712763 4.139927 4.486063 4.975485 0.000000 2.837579 2.684835 3.726183 1.457544 2.533668 4.973712 5.638398 6.104244 6.309159 6.728008 7.235667 2.494955 0.000000 2.465830 5.898021 2.060989 3.945149 4.703770 1.097166 2.142954 2.139541 3.467870 3.465902 3.914825 2.583427 4.996232 0.000000 2.992618 5.973564 2.658914 4.173480 4.860130 2.175806 1.096490 3.483512 2.155559 3.944805 3.469118 3.034953 5.144181 2.529427 0.000000 4.082528 7.200079 3.381449 5.438474 5.997720 2.154431 1.097618 2.823527 2.148079 3.372191 2.810732 4.155524 6.539169 2.395539 1.760588 0.000000 4.774973 7.132610 3.381929 5.683215 5.917426 2.155434 2.825720 1.097479 3.374309 2.148964 2.812683 4.520333 6.967506 2.392691 3.831084 2.677816 0.000000 4.337004 5.835527 2.653197 4.664026 4.692366 2.172156 3.481070 1.096652 3.942936 2.156432 3.469482 3.777965 5.977484 2.521155 4.318373 3.828174 1.762058 0.000000 4.495662 5.364766 2.854350 4.441797 4.326079 2.853593 2.161335 3.385992 1.096778 2.825790 2.155861 3.809132 5.708925 3.857377 2.456996 3.054933 4.066062 4.197467 0.000000 5.318455 7.053845 4.079025 5.864787 5.987404 3.484487 2.158075 3.937686 1.095971 3.468665 2.155797 4.976763 7.038159 4.276507 2.491987 2.438902 4.176442 4.972985 1.760015 0.000000 6.173236 6.946503 4.079869 6.227239 5.860809 3.483440 3.935900 2.156431 3.467609 1.096129 2.154263 5.463054 7.670249 4.271861 4.972909 4.170855 2.435307 2.494897 3.823431 4.287031 0.000000 5.144676 5.280380 2.864548 4.748611 4.221320 2.862456 3.393951 2.166191 2.831458 1.096256 2.156518 4.215290 6.205972 3.863692 4.209252 4.070645 3.058180 2.459411 2.692122 3.827444 1.757272 0.000000 6.065893 7.806553 4.398755 6.669948 6.643710 3.384535 2.820711 2.820643 2.154310 2.154395 1.097069 5.654107 8.025318 4.128066 3.813028 2.660815 2.663066 3.814840 3.056713 2.447273 2.443796 3.056544 0.000000 6.429648 7.086881 4.444929 6.431027 6.055756 3.958197 3.472051 3.471894 2.157489 2.157245 1.095792 5.729978 7.826285 4.957085 4.290882 3.807646 3.809291 4.291222 2.450416 2.501205 2.500879 2.447791 1.761602 0.000000 3.196655 3.537799 1.013136 2.536015 2.325542 2.116025 2.962049 2.629946 3.105141 2.790628 3.488341 2.093563 3.991696 2.942074 3.275623 3.947681 3.690799 2.743268 2.625129 4.134776 3.736563 2.227631 4.377246 4.051214 0.000000 3.576742 2.658503 4.326089 2.089281 2.796285 5.600716 6.456094 6.567075 7.121376 7.221925 7.905649 3.196144 1.094187 5.578290 6.069495 7.343538 7.446515 6.263174 6.518485 7.925647 8.080590 6.643707 8.707860 8.486497 4.503717 0.000000 2.418415 3.765138 3.970775 2.115418 3.464662 5.000417 5.597075 6.260354 6.482969 7.062608 7.495540 2.590966 1.093036 4.812993 4.997888 6.378515 7.000312 6.191713 6.025640 7.147740 8.027270 6.692409 8.176316 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127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13246 0.85924 0.97076 0.84370 1.29852 1.04092 1.06476 0.44427 0.21470 0.39279 1.13268 0.85889 0.99161 0.91826 1.08286 1.25282 0.98133 0.23644 0.38438 0.35170 1.15909 0.83120 0.82022 0.70927 0.95579 0.99416 1.18586 0.12784 0.15323 0.48351 1.15944 0.83072 0.84653 0.72545 0.97729 0.91599 1.11501 0.12107 0.07192 0.42054 1.16059 0.82951 0.96993 0.86264 1.04989 0.83036 0.77861 0.11005 0.11400 0.22901 1.17429 0.81415 0.73053 0.57400 0.79553 0.91819 0.90597 0.00907 0.09708 0.04221 1.17425 0.81419 0.72517 0.61658 0.91475 0.88960 0.87659 0.18378 0.13030 0.09661 1.17424 0.81419 0.72268 0.63319 0.90696 0.88124 0.89600 0.15900 0.10237 0.15445 1.17424 0.81426 0.72352 0.60710 0.89975 0.88229 0.89888 0.16777 0.10743 0.14838 1.17424 0.81425 0.72378 0.60609 0.90564 0.88733 0.88806 0.19010 0.13492 0.10266 1.17425 0.81426 0.72452 0.60102 0.89329 0.91299 0.87374 0.15322 0.16566 0.07305 1.17440 0.81446 0.79552 0.09210 0.86020 0.87387 0.79668 0.07086 0.05286 0.15230 1.17417 0.81439 0.73440 0.69457 0.79971 0.95968 0.96267 0.08566 0.20857 0.20628 0.51824 0.21810 0.51741 0.24747 0.51786 0.28148 0.51670 0.27739 0.51747 0.26097 0.51913 0.27395 0.51947 0.26956 0.51916 0.26555 0.52144 0.28432 0.51866 0.28040 0.52003 0.27234 0.49395 0.17740 0.51018 0.23681 0.50355 0.21403 0.51030 0.23764 -1.5931 0.4152 -0.0078 1.6464 -71.8677 -89.0817 -76.5090 -4.6271 1.2195 -0.8729 7.2851 -9.9289 2.6438 -4.6271 1.2195 -0.8729 31.3707 7.7009 -1.9556 -17.6270 -31.0081 -2.9329 10.1868 0.5000 -0.8568 -3.0761 -2787.2433 -759.6527 -382.0165 -73.0057 5.3619 15.3770 3.1572 3.0601 3.2430 -645.7119 -522.3481 -176.4815 -8.9132 0.0831 14.6579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,3,5,4,1,2/E:(3,4)(5,6)/CRV:8.3,10.2,12.1,13.1/rA:28O1O1NNN2CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s6;s6;s7;s8;s9s10;s1s3s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.603798 0.000000 2.346351 3.930144 0.000000 2.361009 2.245702 2.374556 0.000000 3.585161 1.281815 2.649112 1.389505 0.000000 2.905866 5.404776 1.482389 3.778065 4.123017 0.000000 3.455551 6.157614 2.512154 4.526532 4.918051 1.554043 0.000000 4.332941 5.993134 2.473006 4.791717 4.765700 1.548516 2.556250 0.000000 4.582054 6.178846 3.125384 5.018181 5.038724 2.575423 1.546774 2.985933 0.000000 5.282690 6.024386 3.103308 5.267898 4.899839 2.578898 2.990840 1.550295 2.555516 0.000000 5.599444 6.725705 3.713723 5.836325 5.601223 3.008345 2.556264 2.557364 1.548089 1.548017 0.000000 1.262036 3.577270 1.365269 1.466877 2.434668 2.488154 3.265390 3.730403 4.073232 4.463314 4.941441 0.000000 2.850275 2.704348 3.742636 1.471742 2.505641 5.036895 5.679146 6.164905 6.271216 6.723197 7.222554 2.555790 0.000000 2.597996 5.886765 2.086252 4.018644 4.630330 1.105892 2.174001 2.186974 3.512802 3.526592 3.980949 2.609603 5.082041 0.000000 2.918234 6.040226 2.717736 4.234384 4.861285 2.182598 1.105652 3.507257 2.202079 3.994482 3.522963 2.997281 5.177918 2.513261 0.000000 4.150238 7.219559 3.439412 5.516508 5.963652 2.166704 1.109213 2.831599 2.182563 3.399197 2.834909 4.166894 6.619444 2.432134 1.779387 0.000000 4.930215 7.073227 3.407492 5.743097 5.832395 2.158856 2.823490 1.107745 3.387487 2.176543 2.826870 4.552625 7.055384 2.443504 3.823475 2.646970 0.000000 4.499393 5.765520 2.671258 4.718689 4.610213 2.187713 3.515488 1.107103 3.993654 2.202484 3.523205 3.823897 6.062823 2.544274 4.344539 3.835831 1.779520 0.000000 4.396279 5.287434 2.855457 4.363250 4.239318 2.871885 2.184543 3.405879 1.109488 2.842668 2.183985 3.695214 5.606136 3.879153 2.514960 3.097210 4.076386 4.238125 0.000000 5.261240 7.011654 4.119826 5.840332 5.926981 3.527505 2.184201 3.989062 1.106747 3.515903 2.191931 4.907732 6.984905 4.336663 2.542085 2.498910 4.211063 5.039473 1.775586 0.000000 6.278117 6.781390 4.088783 6.203505 5.726698 3.526194 3.989720 2.184090 3.517261 1.106605 2.194480 5.453079 7.667640 4.348016 5.037301 4.216604 2.487531 2.534880 3.855128 4.359849 0.000000 5.179978 5.111085 2.854922 4.683333 4.082250 2.897956 3.430026 2.200351 2.851696 1.110965 2.182299 4.165229 6.152414 3.915136 4.258682 4.103382 3.101986 2.530043 2.689915 3.857184 1.770131 0.000000 6.117765 7.730071 4.429512 6.675702 6.561725 3.406221 2.832265 2.834352 2.180955 2.178691 1.109989 5.628655 8.034075 4.182506 3.846627 2.659353 2.652263 3.845528 3.095199 2.502040 2.497630 3.091897 0.000000 6.459845 7.004600 4.496396 6.417296 5.998116 4.017565 3.517134 3.517802 2.193295 2.191424 1.106878 5.704062 7.803668 5.037658 4.368497 3.843771 3.835984 4.367213 2.505132 2.536576 2.541321 2.492291 1.780518 0.000000 3.224980 3.402466 1.024626 2.470557 2.166702 2.191205 3.132786 2.636849 3.288722 2.830832 3.624661 2.050557 3.940889 2.969143 3.470331 4.095831 3.713158 2.694637 2.805139 4.332392 3.740491 2.243121 4.499356 4.216322 0.000000 3.604856 2.713266 4.359825 2.120384 2.821654 5.679163 6.516212 6.655851 7.123686 7.260956 7.937658 3.274726 1.103788 5.661769 6.110933 7.433524 7.561203 6.376365 6.464244 7.912117 8.121044 6.643324 8.755161 8.517558 4.452134 0.000000 2.329424 3.770476 3.905078 2.081413 3.375560 4.978688 5.532322 6.260682 6.342624 6.995382 7.400516 2.558255 1.099042 4.826583 4.900998 6.365624 7.030540 6.227814 5.819073 6.986579 7.976583 6.580030 8.103574 8.084458 4.361320 1.812277 0.000000 3.615859 2.692120 4.376166 2.120048 2.810086 5.698084 6.130578 6.842090 6.530404 7.211118 7.567047 3.284395 1.103690 5.872836 5.554196 7.124865 7.766498 6.834526 5.742897 7.140520 8.182303 6.561048 8.440519 8.031373 4.461585 1.787065 1.813187 0.000000 1.3771756 0.4322164 0.3815454 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= 159 159 159 159 159 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 29721 LenC2= 5488 LenP2D= 18668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.01D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -627.312946473887 -627.328658137724 -0.015711663837 -627.234498907539 0.094159230184 -625.219749016460 2.014749891079 -625.219817110469 -0.000068094010 -625.293198329734 -0.073381219265 -625.493541955628 -0.200343625894 -615.227735780597 10.265806175031 -627.176428340499 -11.948692559902 -627.476669433415 -0.300241092915 -627.213185341351 0.263484092063 -627.589599644989 -0.376414303638 -627.673835624224 -0.084235979235 -627.701710235396 -0.027874611171 -627.707641593996 -0.005931358600 -627.708257103266 -0.000615509270 -627.708315573603 -0.000058470336 -627.708317448850 -0.000001875247 -627.708317665859 -0.000000217009 -627.708317681538 -0.000000015679 -627.708317682483 -0.000000000944 -627.708317682560 -0.000000000078 -627.708317682561 0.000000000000 -627.708317683 23 6.253883438626e+02 -3.143702339003e+03 1.051471565298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.26785189e-01 1.63345712e-01 -3.06810572e-03 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 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010171565 -0.043487376 0.000282078 0.028876883 0.013168738 0.004509111 0.023408330 0.005915109 0.001676601 0.019380432 0.027944770 0.002931536 -0.035382828 -0.034514500 -0.005201855 -0.006515527 -0.015213616 -0.004955554 -0.004635325 -0.002736549 0.006377228 -0.000024840 0.003942722 -0.002544040 -0.001037677 -0.000446929 0.002676796 -0.003777538 0.001613248 -0.002383027 -0.002538511 0.003990328 0.002795833 -0.043186645 0.034472578 -0.005373914 0.002061434 -0.001463414 0.000494158 0.003625386 -0.004887623 -0.001192007 0.005289495 -0.004581083 0.000611594 -0.005226339 -0.005170394 -0.002191443 -0.004183214 -0.005206380 -0.000828977 0.004279514 -0.000841499 -0.005829711 0.006135499 0.004788559 0.002981320 -0.002130239 -0.001466527 0.006702052 -0.002899011 0.004597588 -0.004804344 0.006132251 0.006872449 0.001404655 -0.006505510 -0.004340336 -0.001751929 -0.003586905 0.006002059 0.003241500 0.005636134 0.008310235 -0.000597904 0.006936928 0.003100707 -0.002275350 -0.006296660 -0.003551117 -0.001024630 0.005992918 0.003188254 0.004270221 0.043487376 0.011799150 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -627.720471468928 -627.720984233829 -0.000512764901 -627.720970667869 0.000013565960 -627.720988126601 -0.000017458732 -627.720987687348 0.000000439253 -627.720991005332 -0.000003317984 -627.720993145020 -0.000002139688 -627.721018363012 -0.000025217992 -627.721018544642 -0.000000181630 -627.721018531253 0.000000013388 -627.721018548883 -0.000000017629 -627.721018550273 -0.000000001391 -627.721018550322 -0.000000000048 -627.721018550372 -0.000000000050 -627.721018550363 0.000000000008 -627.721018550 15 6.247781504332e+02 -3.134925635636e+03 1.047401273020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137526. IVT= 97326 IEndB= 97326 NGot= 402653184 MDV= 319602219 LenX= 319602219 LenY= 319576178 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798348 -18.754766 -14.128349 -14.087390 -14.034789 -10.045548 -9.947480 -9.940092 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13252 0.85919 0.97360 0.85598 1.28857 1.02414 1.06744 0.44707 0.22810 0.39947 1.13274 0.85887 0.99078 0.93200 1.07138 1.22735 0.99411 0.27563 0.39427 0.37259 1.15912 0.83117 0.82257 0.71645 0.95947 0.99985 1.16519 0.13055 0.16052 0.46390 1.15943 0.83074 0.84842 0.71524 0.97916 0.92024 1.11114 0.16075 0.03129 0.40423 1.16040 0.82972 0.95148 0.84692 1.06842 0.84587 0.79601 0.14325 0.08324 0.24318 1.17438 0.81414 0.73145 0.59370 0.77260 0.90528 0.90253 0.02218 0.08280 0.04731 1.17430 0.81422 0.72381 0.63535 0.90847 0.88520 0.86434 0.18363 0.13552 0.09265 1.17428 0.81421 0.72132 0.65199 0.90089 0.87133 0.88999 0.16710 0.09716 0.15803 1.17429 0.81428 0.72232 0.62668 0.89465 0.87016 0.89131 0.15739 0.10112 0.14792 1.17430 0.81427 0.72224 0.62638 0.89935 0.87663 0.87787 0.18678 0.13558 0.10089 1.17430 0.81428 0.72313 0.62208 0.88417 0.90454 0.86404 0.15138 0.16032 0.07909 1.17448 0.81445 0.79740 0.11132 0.84438 0.86275 0.79165 0.06754 0.04697 0.15592 1.17421 0.81440 0.73475 0.70113 0.79281 0.95411 0.95562 0.08523 0.20615 0.20832 0.51491 0.23045 0.51306 0.25006 0.51262 0.28918 0.51223 0.28345 0.51324 0.26735 0.51307 0.28227 0.51461 0.27924 0.51441 0.27392 0.51511 0.29249 0.51328 0.29291 0.51497 0.27925 0.48251 0.17169 0.50549 0.23952 0.50117 0.22307 0.50546 0.23978 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N C C C C C C C C H H H H H H H H H H H H H H H -0.276065 -0.249727 -0.408792 -0.160642 0.031510 -0.046366 -0.417491 -0.446306 -0.400125 -0.414285 -0.377322 0.333147 -0.626758 0.254639 0.236881 0.198196 0.204316 0.219407 0.204661 0.206156 0.211665 0.192396 0.193808 0.205772 0.345806 0.254992 0.275762 0.254763 0.00000 -9.40976359e-01 -8.42497397e-02 -9.52523875e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3917 -0.2141 -0.2421 2.4135 -72.9738 -90.8332 -76.2737 -5.9494 1.6780 -0.0852 7.0531 -10.8063 3.7532 -5.9494 1.6780 -0.0852 29.0472 5.0211 -1.2935 -23.7475 -33.3307 0.0738 10.2300 0.8948 -1.2501 -1.1267 -2756.5654 -789.1807 -389.0651 -81.0149 17.5199 4.5722 19.7099 4.0987 15.4995 -659.5771 -519.3574 -180.4543 1.2558 2.6028 13.4231 0 -627.7210186 6.484E-9 1.229E-4 5.2438183,-8.034225,2.7904067,-4.4232451,1.2475599,-0.0633678 C01 [X(C8H15N3O2)] -0.9409764 -0.0842497 -0.0952524 @ 0.000012595 -0.000399736 0.000108053 -0.000105251 -0.000139074 0.000020967 0.000143052 -0.000083683 0.000136241 -0.000009392 -0.000186454 0.000069620 0.000046397 0.000045314 -0.000029000 -0.000319766 -0.000070598 -0.000071476 0.000057239 0.000070346 0.000076219 0.000060798 0.000032402 0.000041887 0.000011860 -0.000072968 -0.000042474 0.000039201 -0.000038876 -0.000024409 -0.000000738 0.000004667 -0.000006340 0.000166700 0.000847197 -0.000187812 -0.000102830 0.000008820 -0.000035741 0.000034314 0.000044807 0.000013137 -0.000040724 0.000024989 -0.000047680 0.000028671 0.000021759 -0.000014994 0.000022234 0.000012067 0.000005207 -0.000034210 -0.000014776 0.000041689 -0.000041365 -0.000028137 -0.000033026 0.000023798 0.000027749 -0.000040023 0.000023836 -0.000024398 0.000022694 -0.000052306 -0.000047044 0.000002479 0.000045123 0.000008250 0.000002138 0.000007224 -0.000053655 -0.000035344 -0.000009472 -0.000028245 -0.000010624 -0.000023576 0.000018937 0.000031845 0.000036161 0.000035017 0.000014740 -0.000019573 -0.000014676 -0.000007971 170.10449999999997 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,3,5,4,1,2/E:(3,4)(5,6)/CRV:8.3,10.2,12.1,13.1/rA:28O1O1NNN2CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s6;s6;s7;s8;s9s10;s1s3s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000096558 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,3,5,4,1,2/E:(3,4)(5,6)/CRV:8.3,10.2,12.1,13.1/rA:28O1O1NNN2CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s6;s6;s7;s8;s9s10;s1s3s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30777.inp" -scrdir="/scratch/" chk=000096558-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 000096558 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 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000804 0.000149 0.087330 0.028790 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.248946e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 835.0252123247 160 372 160 50 50 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,3,5,4,1,2/E:(3,4)(5,6)/CRV:8.3,10.2,12.1,13.1/rA:28O1O1NNN2CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s6;s6;s7;s8;s9s10;s1s3s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.603798 0.000000 2.346351 3.930143 0.000000 2.361009 2.245702 2.374556 0.000000 3.585161 1.281814 2.649112 1.389506 0.000000 2.905866 5.404775 1.482389 3.778065 4.123017 0.000000 3.455550 6.157613 2.512154 4.526532 4.918051 1.554044 0.000000 4.332941 5.993134 2.473007 4.791717 4.765700 1.548516 2.556250 0.000000 4.582054 6.178846 3.125384 5.018181 5.038725 2.575424 1.546774 2.985933 0.000000 5.282690 6.024386 3.103308 5.267898 4.899839 2.578898 2.990840 1.550295 2.555516 0.000000 5.599444 6.725705 3.713723 5.836325 5.601223 3.008345 2.556264 2.557364 1.548089 1.548017 0.000000 1.262036 3.577270 1.365269 1.466877 2.434668 2.488154 3.265390 3.730403 4.073232 4.463314 4.941440 0.000000 2.850274 2.704349 3.742636 1.471742 2.505642 5.036895 5.679146 6.164906 6.271217 6.723197 7.222555 2.555791 0.000000 2.597996 5.886765 2.086252 4.018644 4.630330 1.105892 2.174001 2.186974 3.512802 3.526591 3.980948 2.609603 5.082042 0.000000 2.918234 6.040225 2.717736 4.234384 4.861286 2.182598 1.105652 3.507257 2.202078 3.994482 3.522963 2.997281 5.177919 2.513261 0.000000 4.150238 7.219558 3.439412 5.516508 5.963652 2.166705 1.109213 2.831599 2.182562 3.399197 2.834909 4.166894 6.619445 2.432134 1.779386 0.000000 4.930215 7.073226 3.407492 5.743097 5.832395 2.158856 2.823490 1.107744 3.387487 2.176543 2.826869 4.552624 7.055384 2.443503 3.823475 2.646970 0.000000 4.499393 5.765520 2.671258 4.718690 4.610214 2.187713 3.515487 1.107103 3.993654 2.202483 3.523204 3.823897 6.062823 2.544274 4.344538 3.835831 1.779520 0.000000 4.396279 5.287434 2.855457 4.363250 4.239318 2.871885 2.184543 3.405878 1.109488 2.842668 2.183985 3.695213 5.606136 3.879153 2.514960 3.097210 4.076386 4.238125 0.000000 5.261240 7.011654 4.119826 5.840332 5.926981 3.527506 2.184201 3.989062 1.106747 3.515903 2.191931 4.907731 6.984905 4.336663 2.542085 2.498909 4.211063 5.039472 1.775586 0.000000 6.278117 6.781390 4.088783 6.203505 5.726698 3.526194 3.989719 2.184090 3.517261 1.106605 2.194480 5.453079 7.667640 4.348016 5.037301 4.216604 2.487530 2.534879 3.855128 4.359849 0.000000 5.179978 5.111085 2.854922 4.683333 4.082251 2.897956 3.430025 2.200350 2.851696 1.110964 2.182299 4.165229 6.152415 3.915135 4.258681 4.103382 3.101986 2.530042 2.689914 3.857184 1.770131 0.000000 6.117766 7.730071 4.429512 6.675702 6.561726 3.406222 2.832265 2.834352 2.180955 2.178691 1.109990 5.628655 8.034076 4.182506 3.846627 2.659353 2.652264 3.845528 3.095200 2.502041 2.497629 3.091897 0.000000 6.459845 7.004600 4.496396 6.417297 5.998116 4.017566 3.517135 3.517802 2.193296 2.191424 1.106879 5.704062 7.803669 5.037658 4.368498 3.843771 3.835985 4.367213 2.505133 2.536576 2.541321 2.492291 1.780518 0.000000 3.224980 3.402466 1.024625 2.470557 2.166702 2.191205 3.132786 2.636849 3.288723 2.830832 3.624662 2.050557 3.940889 2.969143 3.470330 4.095830 3.713158 2.694638 2.805139 4.332392 3.740491 2.243122 4.499357 4.216322 0.000000 3.604856 2.713265 4.359825 2.120384 2.821654 5.679163 6.516213 6.655852 7.123687 7.260956 7.937658 3.274727 1.103788 5.661769 6.110933 7.433525 7.561202 6.376365 6.464245 7.912117 8.121044 6.643325 8.755162 8.517558 4.452134 0.000000 2.329425 3.770476 3.905077 2.081413 3.375560 4.978688 5.532322 6.260682 6.342625 6.995382 7.400516 2.558255 1.099041 4.826583 4.900998 6.365625 7.030539 6.227814 5.819073 6.986580 7.976583 6.580030 8.103574 8.084459 4.361319 1.812277 0.000000 3.615859 2.692119 4.376165 2.120046 2.810085 5.698083 6.130578 6.842089 6.530404 7.211117 7.567046 3.284394 1.103690 5.872835 5.554196 7.124864 7.766497 6.834526 5.742896 7.140519 8.182302 6.561047 8.440519 8.031373 4.461584 1.787064 1.813186 0.000000 C8H15N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:13,11,9,10,7,8,6,12,3,5,4,1,2/E:(3,4)(5,6)/CRV:8.3,10.2,12.1,13.1/rA:28O1O1NNN2CCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2s4;s3;s6;s6;s7;s8;s9s10;s1s3s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3771759 0.4322164 0.3815453 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= 5886 NPrTT= 29721 LenC2= 5488 LenP2D= 18668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.01D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 159 159 159 159 159 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -627.332033755567 -627.386316523372 -0.054282767805 -627.429614328016 -0.043297804644 -626.770562252146 0.659052075870 -627.678396670599 -0.907834418453 -627.694729461059 -0.016332790461 -627.714541998770 -0.019812537710 -627.719843890703 -0.005301891933 -627.720707292461 -0.000863401758 -627.720722734710 -0.000015442248 -627.721032717659 -0.000309982950 -627.721032482336 0.000000235323 -627.721032546167 -0.000000063831 -627.721033173276 -0.000000627108 -627.721033239115 -0.000000065839 -627.721033241918 -0.000000002804 -627.721033242130 -0.000000000212 -627.721033242167 -0.000000000038 -627.721033242170 -0.000000000003 -627.721033242 19 6.247781038878e+02 -3.134925623688e+03 1.047401274234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137794. IVT= 97594 IEndB= 97594 NGot= 402653184 MDV= 319601951 LenX= 319601951 LenY= 319575910 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048446. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.32D-15 1.15D-09 XBig12= 2.65D+02 1.18D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.32D-15 1.15D-09 XBig12= 2.22D+02 4.19D+00. 84 vectors produced by pass 2 Test12= 6.32D-15 1.15D-09 XBig12= 4.53D-01 1.00D-01. 84 vectors produced by pass 3 Test12= 6.32D-15 1.15D-09 XBig12= 2.06D-04 2.07D-03. 48 vectors produced by pass 4 Test12= 6.32D-15 1.15D-09 XBig12= 3.71D-08 3.05D-05. 5 vectors produced by pass 5 Test12= 6.32D-15 1.15D-09 XBig12= 2.99D-12 2.02D-07. 2 vectors produced by pass 6 Test12= 6.32D-15 1.15D-09 XBig12= 6.30D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.328 3.777 119.803 4.264 0.789 86.246 205.602 23.552 273.960 12.832 7.473 133.737 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1149S 2017-06-29T06:30:03.000+02:00 -18.79835 -18.75476 -14.12835 -14.08739 -14.03480 -10.04555 -9.94749 -9.94009 -9.90570 -9.90258 -9.89691 -9.89650 -9.89557 -1.06208 -0.98044 -0.88913 -0.85807 -0.75481 -0.69844 -0.68056 -0.67727 -0.62412 -0.56045 -0.55927 -0.53984 -0.50865 -0.48256 -0.45568 -0.45213 -0.43721 -0.42164 -0.40472 -0.40031 -0.38383 -0.37363 -0.37256 -0.36416 -0.34935 -0.34377 -0.34007 -0.33947 -0.33658 -0.30929 -0.28460 -0.27499 -0.26980 -0.25268 -0.23982 -0.22606 -0.20361 -0.11865 -0.00855 0.05740 0.06885 0.08709 0.09701 0.09856 0.10144 0.10570 0.11122 0.11668 0.12728 0.13131 0.14763 0.16023 0.16342 0.17171 0.17563 0.17767 0.17973 0.18884 0.19262 0.20290 0.20555 0.20832 0.21825 0.22151 0.22753 0.23344 0.24748 0.27269 0.27508 0.29172 0.29650 0.30727 0.31725 0.32225 0.32712 0.35043 0.35534 0.36231 0.37338 0.39223 0.41248 0.41743 0.43479 0.44575 0.45004 0.45736 0.47511 0.48107 0.49792 0.50009 0.52574 0.55561 0.58481 0.59678 0.61162 0.62666 0.63746 0.67661 0.70797 0.71423 0.73108 0.76968 0.79136 0.81195 0.84371 0.85494 0.86791 0.91153 0.94400 0.94956 0.96483 0.98967 1.00858 1.02556 1.04390 1.06078 1.07683 1.09780 1.10465 1.11898 1.13223 1.15325 1.17163 1.17712 1.20965 1.24836 1.27758 1.29935 1.36429 1.38415 1.42111 1.50200 1.67086 1.67659 22.35275 22.46041 22.53671 22.58594 22.59813 22.64968 22.66229 22.67272 31.29616 31.44335 31.49434 41.48893 41.53838 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N N C C C C C C C C H H H H H H H H H H H H H H H -0.276116 -0.249720 -0.408815 -0.160703 0.031512 -0.046359 -0.417385 -0.446269 -0.400282 -0.414275 -0.377304 0.333225 -0.626662 0.254649 0.236882 0.198169 0.204300 0.219366 0.204675 0.206162 0.211671 0.192399 0.193815 0.205800 0.345834 0.254973 0.275721 0.254736 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C C C C C C -0.276116 -0.249720 -0.062981 -0.160703 0.031512 0.208290 0.017665 -0.022604 0.010555 -0.010204 0.022311 0.333225 0.158769 0.00000 -9.39691590e-01 -8.87396020e-02 -1.03618416e-01 1.37328381e+02 3.77701475e+00 1.19803252e+02 4.26357832e+00 7.89444458e-01 8.62463602e+01 -14.2630 0.0003 0.0004 0.0007 9.2235 12.8709 27.9256 59.7357 81.7276 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6355 59.0989 81.6969 95.7478 138.4200 160.0149 187.7283 223.4651 235.8901 284.4591 319.3328 365.4576 376.7079 394.1419 435.4576 458.3299 482.2463 493.6555 637.4571 667.7691 707.5121 742.9508 778.8042 795.7151 832.8220 835.1742 861.3841 879.4745 921.4208 934.8174 976.6639 1013.4155 1046.9368 1053.8532 1089.6288 1114.9839 1116.7211 1125.0992 1152.4627 1166.8396 1195.9297 1245.0839 1259.1507 1260.8718 1274.9941 1304.3013 1329.7746 1332.5304 1338.6124 1351.0384 1355.0228 1357.1821 1369.5149 1412.7501 1458.4917 1462.5775 1462.7972 1468.0080 1473.5992 1475.0216 1478.7409 1495.9584 1665.9458 2959.0047 2968.5395 2973.8689 2979.8498 2984.4722 3004.3658 3025.0625 3030.4106 3033.6850 3039.5915 3045.6339 3052.5966 3089.0320 3146.2047 3499.7930 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5.5170 5.5378 5.5625 5.5737 5.4961 5.8554 5.9274 5.9352 5.9930 6.0208 6.0477 6.1892 6.4211 7.7728 0.0144 0.0462 0.2106 12.4404 0.9003 1.7716 2.5153 0.6797 11.4274 10.4472 12.7953 3.2252 4.4655 1.7672 1.5895 3.8348 1.3821 1.0071 6.7901 74.1601 21.9551 36.4045 0.2069 5.0321 1.1243 15.3740 7.7013 32.5793 109.9272 100.8170 24.4793 0.9417 2.5782 1.7657 0.2824 2.8158 0.6112 46.9667 12.4372 33.2234 5.5996 9.6745 3.2393 12.7643 4.6219 11.0616 5.0255 9.5304 0.5530 4.3481 126.1934 16.7303 4.2368 35.2256 26.7394 20.6349 11.7882 110.4736 47.4610 3.6844 133.2397 234.8984 243.0026 24.7465 38.0952 29.2615 21.6330 24.2271 15.1112 39.9847 73.4344 42.1525 26.2784 37.3092 82.0372 13.8515 0.2664 36.7467 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.07 -0.02 -0.18 -0.04 0.00 0.16 0.00 -0.03 0.09 0.02 -0.01 -0.04 -0.03 -0.01 0.15 0.00 -0.04 0.12 -0.03 0.07 0.14 0.02 -0.12 0.01 -0.07 0.15 0.02 0.00 -0.04 -0.11 -0.04 0.07 -0.09 0.03 -0.02 -0.05 0.06 0.01 -0.21 0.02 -0.09 0.21 -0.05 0.13 0.22 -0.02 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