Gaussian 09 GINC-KIMIK2067 CBGUSER 000292209 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 220.13999999999993 0 1 AuxInfo=1/0/N:13,11,12,14,15,17,9,7,8,16,6,10,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,9.3,10.3,12.3,13.1,17.1/rA:31OO1ONN1CCC3CC3C3C3CC3C3C3C2HHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s1s2s6;s8;s8;s9;s11;s12;s3s14s15;s5s13;s6;s7;s7;s4;s9;s9;s11;s12;s13;s13;s14;s15;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7424.inp" -scrdir="/scratch/" chk=000292209.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292209 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R29 R30 R31 1 1 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 13 14 14 15 15 10 30 10 16 31 6 9 21 17 7 10 18 8 19 20 11 12 13 22 23 14 24 15 25 17 26 27 16 28 16 29 1.3791 0.9939 1.2043 1.374 0.9882 1.4909 1.4926 1.0243 1.1555 1.5413 1.5335 1.125 1.5032 1.1151 1.109 1.4007 1.409 1.5416 1.1193 1.1109 1.3978 1.0896 1.3895 1.0955 1.4514 1.1148 1.1194 1.401 1.0846 1.4071 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 16 6 6 9 4 4 4 7 7 10 6 6 6 8 8 19 7 7 11 4 4 4 13 13 22 1 1 2 8 8 14 8 8 15 9 9 9 17 17 26 11 11 16 12 12 16 3 3 14 1 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 30 31 9 21 21 7 10 18 10 18 18 8 19 20 19 20 20 11 12 12 13 22 23 22 23 23 2 6 6 14 24 24 15 25 25 17 26 27 26 27 27 16 28 28 16 29 29 14 15 15 113.0046 112.2061 112.7907 111.0663 110.9561 111.4615 104.3302 113.3812 109.761 109.5559 108.1509 111.211 109.644 110.0808 110.2974 110.356 105.0774 120.378 119.8003 119.8213 107.4007 108.9527 113.4721 109.5745 110.5154 106.8877 120.1161 108.6603 131.2167 120.6752 120.1887 119.136 120.6506 119.5384 119.8092 110.9808 110.9285 109.4747 110.0058 110.2215 105.071 118.264 120.539 121.1969 118.3424 121.9327 119.7248 122.6478 115.1058 122.2464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 5 5 17 17 13 13 30 30 -1 -2 180.1796 estimate D2E/DX2|estimate D2E/DX2 179.8368 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 30 30 31 31 9 9 9 21 21 21 6 6 6 21 21 21 4 4 4 10 10 10 18 18 18 4 4 7 7 18 18 6 6 19 19 20 20 7 7 12 12 7 7 11 11 4 4 4 22 22 22 23 23 23 8 8 24 24 8 8 25 25 11 11 28 28 12 12 29 29 1 1 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 10 10 16 16 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 2 6 14 15 7 10 18 7 10 18 13 22 23 13 22 23 8 19 20 8 19 20 8 19 20 1 2 1 2 1 2 11 12 11 12 11 12 14 24 14 24 15 25 15 25 17 26 27 17 26 27 17 26 27 16 28 16 28 16 29 16 29 3 15 3 15 3 14 3 14 -2.1082 178.7455 -0.1314 179.9165 -151.9882 89.6275 -27.8071 -26.7082 -145.0926 97.4729 -162.968 -44.3579 74.5873 71.6923 -169.6976 -50.7524 171.2339 -66.5153 48.6078 -73.6896 48.5611 163.6842 44.9232 167.174 -77.7029 -85.2337 95.7481 155.2263 -23.7919 35.7495 -143.2687 -92.1281 88.1185 146.0002 -33.7532 30.3392 -149.4142 -179.6641 0.2261 0.0892 179.9795 179.6537 -0.8253 -0.1011 179.4199 178.7078 -58.6804 56.8195 60.4995 -176.8888 -61.3888 -57.0328 65.5789 -178.9212 0.0138 179.9219 -179.8776 0.0305 0.0092 -179.9765 -179.5105 0.5038 179.9421 -0.1092 0.0346 179.9833 -179.9499 0.0978 0.0361 -179.9162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7418 LenP2D= 24411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 6.77D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00231 0.00276 0.00342 0.00540 0.00626 0.01071 0.01533 0.01964 0.02025 0.02035 0.02048 0.02078 0.02092 0.02101 0.02106 0.02112 0.02149 0.04120 0.04266 0.04468 0.04796 0.05141 0.05217 0.05449 0.05483 0.05578 0.06007 0.06747 0.08228 0.08802 0.09301 0.12462 0.12846 0.12884 0.15442 0.15923 0.15998 0.16000 0.16012 0.16016 0.16323 0.16445 0.17352 0.18805 0.21694 0.21990 0.22716 0.22900 0.23062 0.23241 0.23428 0.24631 0.25192 0.25304 0.27240 0.28364 0.29532 0.30145 0.30583 0.31456 0.31693 0.31889 0.32090 0.32116 0.32560 0.32695 0.33974 0.34172 0.34812 0.34973 0.35495 0.35703 0.38434 0.41382 0.41619 0.43788 0.44687 0.45030 0.45651 0.47468 0.48520 0.48825 0.49888 0.51122 0.94293 1.29217 RFO step: Lambda=-1.22473990D-07. 1 2 3 0.00281978 0.00000333 0.00000000 0.00000193 0.00000012 0.00000012 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 R29 R30 R31 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 2.65286 1.88278 2.35907 2.65815 1.86951 2.80078 2.77701 1.93786 2.25512 2.92972 2.90787 2.09876 2.87772 2.08923 2.09414 2.67886 2.68434 2.93691 2.08503 2.10775 2.66792 2.07378 2.66224 2.07005 2.78202 2.09372 2.08880 2.67548 2.07495 2.67143 2.06719 1.91100 1.93586 2.05474 1.97501 2.00350 1.93846 1.85400 1.94515 1.93173 1.90523 1.88840 1.97802 1.88615 1.86906 1.92986 1.91445 1.88301 2.10235 2.11804 2.06272 1.91088 1.88870 1.98152 1.90296 1.90746 1.87062 2.13241 1.92723 2.22205 2.11779 2.08821 2.07713 2.11587 2.08043 2.08684 1.96241 1.92210 1.89938 1.89431 1.91557 1.86772 2.08344 2.09770 2.10203 2.08745 2.11975 2.07599 2.14476 2.03933 2.09909 3.12996 3.15523 -0.01077 3.07606 0.00553 -3.14011 -2.59419 1.58738 -0.46568 -0.19019 -2.29180 1.93832 -2.81287 -0.74075 1.33349 1.07797 -3.13310 -1.05886 3.00152 -1.13655 0.88797 -1.22672 0.91839 2.94292 0.84992 2.99504 -1.26363 -1.45874 1.62456 2.71848 -0.48140 0.63169 -2.56819 -1.49215 1.63649 2.67025 -0.48429 0.59563 -2.55891 3.12744 -0.02463 -0.00161 3.12951 -3.12825 0.00312 0.00068 3.13205 -3.13167 -1.01676 1.02550 1.08826 -3.08001 -1.03776 -0.95125 1.16366 -3.07727 0.00068 3.13617 -3.13050 0.00499 0.00116 -3.13924 -3.13017 0.01261 3.13863 0.00121 0.00315 -3.13426 -3.13978 -0.00212 0.00065 3.13831 0.00005 0.00002 0.00005 0.00002 0.00002 -0.00002 0.00000 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0.00001 0.00000 0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00001 -0.00009 -0.00008 -0.00002 0.00005 0.00004 0.00003 0.00011 -0.00015 0.00027 -0.00009 0.00005 0.00000 -0.00001 -0.00001 0.00006 -0.00001 -0.00006 -0.00002 0.00002 0.00001 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00005 0.00006 0.00003 0.00011 0.00002 0.00002 0.00002 0.00006 0.00018 -0.00008 -0.00009 0.00000 0.00012 -0.00015 -0.00005 0.00013 0.00006 -0.00007 -0.00004 -0.00003 0.00008 -0.00007 -0.00001 0.00002 -0.00010 -0.00006 -0.00002 0.00001 0.00014 0.00012 -0.00022 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00004 -0.00007 0.00001 0.00002 -0.00004 0.00004 -0.00001 -0.00003 0.00005 0.00005 -0.00010 0.00007 0.00000 -0.00006 0.00027 0.00003 0.00014 -0.00048 -0.00003 -0.00003 0.00064 0.00059 0.00086 0.00078 0.00072 0.00099 0.00105 0.00098 0.00106 0.00093 0.00086 0.00094 -0.00009 -0.00012 -0.00005 -0.00008 -0.00011 -0.00004 -0.00019 -0.00022 -0.00015 0.00079 0.00013 0.00061 -0.00005 0.00056 -0.00010 -0.00073 -0.00079 -0.00081 -0.00088 -0.00071 -0.00077 -0.00006 -0.00002 0.00000 0.00005 0.00009 0.00020 0.00002 0.00014 -0.00026 -0.00019 -0.00026 -0.00014 -0.00007 -0.00014 -0.00031 -0.00024 -0.00031 -0.00001 0.00001 -0.00006 -0.00003 -0.00004 -0.00001 -0.00015 -0.00013 -0.00001 0.00000 -0.00004 -0.00003 0.00003 0.00003 0.00001 0.00000 0.00015 0.00004 0.00007 0.00006 0.00004 -0.00010 -0.00007 -0.00007 0.00004 0.00005 -0.00016 -0.00002 0.00006 -0.00002 0.00001 -0.00004 0.00005 0.00013 0.00005 -0.00008 -0.00002 -0.00001 -0.00006 -0.00002 0.00013 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 -0.00033 -0.00012 0.00019 0.00016 0.00053 0.00017 -0.00039 -0.00018 0.00040 0.00006 -0.00008 0.00012 0.00003 -0.00009 0.00003 -0.00025 0.00017 -0.00008 0.00013 -0.00006 0.00008 -0.00004 0.00014 -0.00021 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0.00000 0.00000 -0.00010 -0.00001 0.00011 -0.00004 -0.00002 -0.00003 0.00003 0.00003 0.00003 -0.00022 -0.00010 0.00021 0.00018 0.00059 0.00036 -0.00047 -0.00027 0.00040 0.00018 -0.00023 0.00007 0.00017 -0.00003 -0.00004 -0.00029 0.00014 0.00000 0.00006 -0.00006 0.00010 -0.00014 0.00009 -0.00023 -0.00010 0.00027 0.00004 -0.00024 0.00018 0.00004 0.00003 -0.00007 -0.00001 0.00004 -0.00002 0.00007 -0.00003 -0.00016 -0.00004 0.00001 0.00015 0.00005 -0.00009 0.00004 0.00010 0.00000 -0.00010 0.00008 0.00003 -0.00011 0.00008 -0.00004 -0.00004 -0.00042 -0.00004 -0.00017 0.00051 0.00011 0.00081 0.00197 0.00157 0.00227 0.00348 0.00318 0.00347 0.00217 0.00187 0.00216 -0.00037 -0.00026 -0.00003 -0.00048 -0.00037 -0.00013 -0.00040 -0.00029 -0.00006 0.00128 0.00087 0.00090 0.00049 0.00059 0.00018 -0.00307 -0.00313 -0.00331 -0.00336 -0.00327 -0.00332 -0.00025 -0.00024 -0.00019 -0.00019 0.00023 0.00043 0.00018 0.00038 0.00000 -0.00003 0.00004 0.00024 0.00022 0.00029 0.00010 0.00008 0.00015 0.00004 -0.00004 0.00003 -0.00005 0.00000 0.00000 -0.00020 -0.00020 0.00001 0.00015 0.00008 0.00022 -0.00003 -0.00016 -0.00003 -0.00016 2.65315 1.88281 2.35905 2.65813 1.86953 2.80072 2.77698 1.93782 2.25528 2.92961 2.90797 2.09865 2.87783 2.08921 2.09414 2.67881 2.68444 2.93703 2.08502 2.10764 2.66792 2.07378 2.66214 2.07004 2.78213 2.09368 2.08878 2.67545 2.07498 2.67146 2.06722 1.91078 1.93576 2.05494 1.97519 2.00409 1.93882 1.85352 1.94489 1.93214 1.90541 1.88817 1.97809 1.88631 1.86903 1.92982 1.91416 1.88315 2.10235 2.11810 2.06266 1.91098 1.88856 1.98160 1.90274 1.90736 1.87089 2.13245 1.92699 2.22223 2.11783 2.08824 2.07707 2.11586 2.08047 2.08681 1.96248 1.92207 1.89923 1.89427 1.91559 1.86787 2.08349 2.09761 2.10207 2.08755 2.11975 2.07589 2.14484 2.03936 2.09898 3.13004 3.15519 -0.01081 3.07564 0.00549 -3.14028 -2.59368 1.58749 -0.46487 -0.18822 -2.29023 1.94059 -2.80939 -0.73757 1.33696 1.08013 -3.13123 -1.05670 3.00114 -1.13682 0.88794 -1.22720 0.91803 2.94278 0.84952 2.99475 -1.26369 -1.45747 1.62543 2.71939 -0.48091 0.63228 -2.56802 -1.49522 1.63337 2.66695 -0.48765 0.59236 -2.56223 3.12719 -0.02487 -0.00180 3.12932 -3.12802 0.00355 0.00086 3.13243 -3.13167 -1.01679 1.02554 1.08851 -3.07979 -1.03747 -0.95115 1.16374 -3.07712 0.00071 3.13613 -3.13047 0.00494 0.00116 -3.13924 -3.13037 0.01241 3.13863 0.00136 0.00323 -3.13404 -3.13981 -0.00228 0.00062 3.13815 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000018 0.008831 0.002820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.655477e-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 R29 R30 R31 1 1 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 11 11 12 12 13 13 13 14 14 15 15 10 30 10 16 31 6 9 21 17 7 10 18 8 19 20 11 12 13 22 23 14 24 15 25 17 26 27 16 28 16 29 1.4038 0.9963 1.2484 1.4066 0.9893 1.4821 1.4695 1.0255 1.1934 1.5503 1.5388 1.1106 1.5228 1.1056 1.1082 1.4176 1.4205 1.5541 1.1034 1.1154 1.4118 1.0974 1.4088 1.0954 1.4722 1.1079 1.1053 1.4158 1.098 1.4137 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 16 6 6 9 4 4 4 7 7 10 6 6 6 8 8 19 7 7 11 4 4 4 13 13 22 1 1 2 8 8 14 8 8 15 9 9 9 17 17 26 11 11 16 12 12 16 3 3 14 1 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 30 31 9 21 21 7 10 18 10 18 18 8 19 20 19 20 20 11 12 12 13 22 23 22 23 23 2 6 6 14 24 24 15 25 25 17 26 27 26 27 27 16 28 28 16 29 29 14 15 15 109.4921 110.9166 117.7277 113.1595 114.7921 111.0656 106.2261 111.4491 110.6802 109.1617 108.1975 113.3323 108.0683 107.0893 110.5728 109.69 107.8884 120.4559 121.3547 118.1854 109.4855 108.2145 113.5326 109.0318 109.2895 107.1788 122.1783 110.422 127.3139 121.3407 119.6457 119.011 121.2305 119.2 119.567 112.4378 110.1285 108.8267 108.5362 109.7544 107.0123 119.3721 120.1894 120.4376 119.6023 121.4525 118.9452 122.8859 116.8448 120.2689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 5 17 13 30 -1 179.3336 -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 30 30 31 31 9 9 9 21 21 21 6 6 6 21 21 21 4 4 4 10 10 10 18 18 18 4 4 7 7 18 18 6 6 19 19 20 20 7 7 12 12 7 7 11 11 4 4 4 22 22 22 23 23 23 8 8 24 24 8 8 25 25 11 11 28 28 12 12 29 1 1 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 10 10 16 16 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 2 6 14 15 7 10 18 7 10 18 13 22 23 13 22 23 8 19 20 8 19 20 8 19 20 1 2 1 2 1 2 11 12 11 12 11 12 14 24 14 24 15 25 15 25 17 26 27 17 26 27 17 26 27 16 28 16 28 16 29 16 29 3 15 3 15 3 14 3 -0.6169 176.2451 0.3166 -179.9151 -148.6362 90.9503 -26.6816 -10.897 -131.3105 111.0576 -161.1654 -42.4418 76.4033 61.763 -179.5135 -60.6683 171.9743 -65.1197 50.8768 -70.2859 52.6201 168.6167 48.6969 171.603 -72.4005 -83.5797 93.0805 155.7576 -27.5821 36.1932 -147.1465 -85.4939 93.7642 152.9941 -27.7478 34.1272 -146.6146 179.1891 -1.4112 -0.0921 179.3076 -179.2356 0.179 0.0389 179.4534 -179.4315 -58.2558 58.7566 62.3528 -176.4715 -59.4591 -54.5027 66.6729 -176.3147 0.0389 179.6894 -179.3646 0.286 0.0667 -179.8652 -179.3457 0.7223 179.8302 0.0695 0.1806 -179.5801 -179.8963 -0.1215 0.0374 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 220.13999999999993 AuxInfo=1/0/N:13,11,12,14,15,17,9,7,8,16,6,10,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,9.3,10.3,12.3,13.1,17.1/rA:31OO1ONN1CCC3CC3C3C3CC3C3C3C2HHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s1s2s6;s8;s8;s9;s11;s12;s3s14s15;s5s13;s6;s7;s7;s4;s9;s9;s11;s12;s13;s13;s14;s15;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.240331 0.000000 7.000466 6.540199 0.000000 2.995533 3.230724 7.828643 0.000000 5.732836 7.185985 11.911731 4.840704 0.000000 2.367881 2.497096 6.376568 1.490857 5.931179 0.000000 3.671843 2.937960 5.650719 2.505944 7.257286 1.541308 0.000000 4.091356 3.407862 4.147986 3.827822 8.367807 2.512286 1.503157 0.000000 3.122552 4.194960 8.659998 1.492599 3.473282 2.484850 3.790642 4.917778 0.000000 1.379143 1.204295 6.493808 2.388693 6.279988 1.533460 2.515023 3.112766 3.173325 0.000000 4.961400 4.707368 3.683230 4.609062 8.809740 3.364788 2.520072 1.400661 5.476428 4.222744 0.000000 4.239752 3.141582 3.620527 4.689417 9.211328 3.326784 2.519878 1.408971 5.804349 3.277665 2.431023 0.000000 4.205290 5.056416 10.111451 2.445558 2.606971 3.785024 4.945903 6.233319 1.541634 4.250153 6.882963 7.066037 0.000000 5.810722 5.571584 2.434647 5.924537 9.992459 4.588648 3.808500 2.431775 6.723028 5.202131 1.397840 2.814546 8.175781 0.000000 5.195595 4.307953 2.347033 5.981010 10.345889 4.554087 3.801795 2.431502 6.989265 4.453885 2.813972 1.389534 8.325269 2.458928 0.000000 5.889728 5.382025 1.374013 6.483743 10.683246 5.049603 4.279103 2.775973 7.368239 5.272076 2.402355 2.401513 8.798177 1.400960 1.407123 0.000000 4.943865 6.196084 11.072427 3.743416 1.155540 4.923969 6.202846 7.382980 2.466912 5.317157 7.906193 8.226192 1.451436 9.138463 9.413190 9.805278 0.000000 2.447316 3.268711 6.075598 2.195337 5.879319 1.125009 2.191368 2.654039 2.602660 2.166099 3.082819 3.576345 4.108178 4.202490 4.575584 4.810663 5.003087 0.000000 4.006939 2.650731 6.109239 2.815398 7.648201 2.185122 1.115131 2.160077 4.264817 2.665899 3.376493 2.677978 5.176176 4.543170 4.038073 4.777261 6.538793 3.107205 0.000000 4.525379 3.970555 6.139865 2.680993 7.253880 2.186181 1.109034 2.156203 3.893600 3.465442 2.668012 3.386532 4.957065 4.041071 4.546837 4.780559 6.204767 2.649957 1.765466 0.000000 3.983596 3.948030 8.057346 1.024332 5.189606 2.090398 2.528327 3.959556 2.090634 3.234467 4.621578 4.978944 2.752706 6.003785 6.279081 6.689130 4.083129 2.748113 2.797078 2.285615 0.000000 2.342854 3.916283 8.479266 2.136761 3.556852 2.617571 4.123905 5.031574 1.119250 2.848359 5.626741 5.733196 2.187587 6.744459 6.828524 7.256199 2.734373 2.553225 4.617690 4.473338 2.994589 0.000000 3.802449 5.012179 8.648590 2.186989 3.531570 2.914817 4.071572 5.068238 1.110929 3.904018 5.342877 6.124581 2.193450 6.563767 7.215470 7.384037 2.718516 2.672516 4.750058 3.962968 2.452882 1.791450 0.000000 5.286869 5.273060 4.576338 4.457425 8.394874 3.453646 2.731890 2.164264 5.190640 4.616092 1.089627 3.420892 6.567621 2.150446 3.903599 3.390348 7.527018 3.054884 3.707959 2.473527 4.314163 5.488189 4.867782 0.000000 3.999604 2.418093 4.500069 4.585901 9.110569 3.370313 2.718943 2.169648 5.771612 2.929705 3.420647 1.095531 6.885699 3.909993 2.155106 3.400432 8.095074 3.881384 2.481804 3.712407 4.954948 5.662294 6.279433 4.322474 0.000000 5.050930 5.585107 10.445887 2.695374 3.165566 4.158379 5.043773 6.433058 2.201649 4.850375 7.037843 7.368256 1.114817 8.391899 8.666789 9.099060 2.111073 4.571665 5.209585 4.838486 2.574719 3.122138 2.587677 6.623833 7.216462 0.000000 4.055502 4.641603 10.287490 2.659405 3.172360 3.948319 5.086013 6.395933 2.186425 4.050926 7.237599 7.043001 1.119428 8.512850 8.338939 8.979078 2.117309 4.479856 5.103296 5.263091 3.103796 2.530480 3.114715 7.070433 6.692002 1.773390 0.000000 6.641062 6.591472 2.713702 6.665420 10.485395 5.400573 4.679992 3.415987 7.342942 6.132205 2.161265 3.899143 8.812424 1.084606 3.442189 2.170989 9.691359 4.878401 5.484898 4.739870 6.683065 7.391129 7.036962 2.479541 4.994597 8.996897 9.250576 0.000000 5.690382 4.654617 2.547376 6.775268 11.092823 5.368409 4.689723 3.429698 7.788603 5.008465 3.902014 2.171452 9.077669 3.434564 1.088381 2.164092 10.164904 5.453457 4.760134 5.505929 7.136303 7.544870 8.101188 4.991616 2.509965 9.467427 8.990574 4.327984 0.000000 0.993897 2.375485 7.350444 3.837541 6.198628 3.271831 4.453758 4.773489 3.941911 1.990287 5.714271 4.660934 4.827845 6.444838 5.516320 6.336906 5.479759 3.417035 4.634154 5.381731 4.835288 3.082595 4.693472 6.145802 4.264509 5.729444 4.499427 7.308919 5.835982 0.000000 7.580603 7.293600 0.988182 8.277551 12.222174 6.853644 6.136216 4.648917 9.032057 7.128214 3.900213 4.366721 10.515026 2.517226 3.207616 1.972493 11.421788 6.438152 6.702065 6.493514 8.451645 8.885925 8.902717 4.623375 5.326303 10.820279 10.783647 2.373734 3.525486 7.997878 0.000000 1.1409215 0.1755532 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6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13231 0.85942 0.94972 0.87952 1.24117 1.04796 1.17798 0.48623 0.25287 0.40040 1.13244 0.85922 0.97357 0.83209 1.05599 1.23049 1.12867 0.35115 0.34807 0.29156 1.13226 0.85948 0.94648 0.88911 1.08489 1.19934 1.18932 0.31650 0.41335 0.39537 1.15940 0.83091 0.83404 0.79998 0.91564 1.06259 1.05110 0.12913 0.28005 0.28327 1.16034 0.82967 0.94694 0.72111 0.96271 0.83277 0.95440 0.18026 0.21104 0.18942 1.17437 0.81400 0.73611 0.58474 0.81405 0.84464 0.93459 -0.02335 0.08620 0.14450 1.17421 0.81415 0.71678 0.73302 0.87013 0.91274 0.91035 0.11586 0.24483 0.19005 1.17432 0.81398 0.75066 0.37604 0.88262 0.88867 0.84326 -0.08370 -0.15761 0.01242 1.17434 0.81426 0.73091 0.65161 0.80552 0.96649 0.85053 0.02138 0.25927 0.09730 1.17464 0.81386 0.81546 0.19882 0.73076 0.92712 0.78942 0.15097 0.10641 0.08045 1.17437 0.81402 0.75182 0.53544 0.89706 0.89572 0.83397 0.12898 0.19669 0.17167 1.17437 0.81400 0.75376 0.54781 0.89923 0.88985 0.83672 0.06716 0.14816 0.23262 1.17423 0.81422 0.72746 0.63873 0.85530 0.95247 0.88895 0.06398 0.19936 0.12875 1.17428 0.81413 0.74389 0.52011 0.90679 0.88552 0.86549 0.14233 0.12678 0.23836 1.17431 0.81408 0.74926 0.53689 0.91246 0.89575 0.83653 0.11598 0.18086 0.16474 1.17444 0.81402 0.77909 0.29669 0.77213 0.92253 0.85148 0.01960 -0.01102 0.07910 1.17460 0.81376 0.78330 0.31240 0.88234 0.79055 0.87201 0.16382 0.21085 0.16183 0.50674 0.23470 0.50527 0.23693 0.51241 0.28066 0.50693 0.23018 0.50439 0.22508 0.51379 0.26434 0.51986 0.24465 0.51247 0.21065 0.50228 0.26024 0.49598 0.23517 0.51868 0.25420 0.51336 0.22811 0.47136 0.15220 0.48477 0.16178 -2.9998 2.6372 -0.0094 3.9942 -128.7556 -88.7947 -104.3524 -7.7411 23.1772 1.5819 -21.4547 18.5062 2.9485 -7.7411 23.1772 1.5819 -287.6390 -31.5867 -1.2583 10.7047 25.2756 61.6548 -46.6491 7.0157 -11.6619 35.8882 -8850.3998 -657.6543 -555.5555 -421.1032 1075.9366 -79.5161 102.9726 148.3116 78.0410 -1222.7552 -1332.8951 -222.8624 -43.4537 35.6801 -47.6259 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 0 0 0 220.13999999999993 AuxInfo=1/0/N:13,11,12,14,15,17,9,7,8,16,6,10,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,9.3,10.3,12.3,13.1,17.1/rA:31OO1ONN1CCC3CC3C3C3CC3C3C3C2HHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s1s2s6;s8;s8;s9;s11;s12;s3s14s15;s5s13;s6;s7;s7;s4;s9;s9;s11;s12;s13;s13;s14;s15;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322879 0.000000 7.188302 6.662366 0.000000 3.050297 3.241141 7.968612 0.000000 6.008618 7.398537 12.268067 4.913014 0.000000 2.417869 2.501030 6.532769 1.482108 6.058012 0.000000 3.735086 2.935895 5.771638 2.500401 7.336999 1.550341 0.000000 4.188682 3.418254 4.248944 3.861824 8.539812 2.567621 1.522823 0.000000 3.279890 4.279227 8.887875 1.469532 3.553674 2.526437 3.796586 5.001942 0.000000 1.403832 1.248366 6.624078 2.416407 6.485760 1.538777 2.540938 3.153237 3.267567 0.000000 4.960667 4.685043 3.750204 4.622865 8.928141 3.376351 2.552839 1.417594 5.519409 4.193769 0.000000 4.480327 3.253826 3.699184 4.790290 9.512972 3.463530 2.566693 1.420490 5.989843 3.440132 2.435075 0.000000 4.344329 5.118668 10.330851 2.469523 2.665458 3.830835 4.959368 6.311857 1.554145 4.338864 6.944376 7.225161 0.000000 5.837996 5.572925 2.479065 5.963635 10.168307 4.631848 3.858902 2.466716 6.810931 5.198103 1.411804 2.823223 8.274146 0.000000 5.430833 4.425649 2.402699 6.092558 10.687127 4.693620 3.864994 2.465290 7.197881 4.604500 2.820848 1.408797 8.510372 2.453699 0.000000 6.038948 5.459230 1.406632 6.587802 10.982645 5.170145 4.366373 2.843647 7.551775 5.363727 2.440996 2.439408 8.973393 1.415802 1.413660 0.000000 5.167386 6.344660 11.371445 3.785937 1.193359 5.013726 6.248218 7.512676 2.515797 5.473713 7.997581 8.466680 1.472181 9.280502 9.688358 10.052151 0.000000 2.499273 3.292558 6.276064 2.152659 6.010229 1.110614 2.183427 2.731254 2.640581 2.160719 3.086019 3.760522 4.152254 4.258567 4.771600 4.973039 5.097658 0.000000 4.064258 2.644059 6.243635 2.771219 7.672333 2.165422 1.105572 2.173591 4.219116 2.697647 3.425587 2.710227 5.124496 4.611063 4.100138 4.873436 6.522964 3.079689 0.000000 4.546849 3.970188 6.243445 2.643473 7.227999 2.154375 1.108170 2.164302 3.814870 3.469568 2.703313 3.408621 4.915713 4.088804 4.586300 4.853549 6.161513 2.563311 1.789687 0.000000 4.027684 3.825130 8.216815 1.025471 5.268670 2.108015 2.503941 3.994776 2.115404 3.205013 4.733601 5.000888 2.751208 6.129954 6.337210 6.812954 4.120598 2.812289 2.630024 2.301418 0.000000 2.539702 4.069018 8.747978 2.095360 3.645037 2.657100 4.149174 5.144110 1.103351 2.974296 5.655745 5.992793 2.179701 6.828803 7.110451 7.475384 2.784264 2.579174 4.616381 4.396386 2.992305 0.000000 3.999498 5.118491 8.923695 2.170817 3.569283 2.986507 4.086270 5.180806 1.115371 4.021194 5.420326 6.336081 2.191957 6.695677 7.459632 7.612417 2.732946 2.765314 4.703921 3.862896 2.545220 1.785606 0.000000 5.211437 5.224086 4.640915 4.434411 8.415408 3.414702 2.755901 2.180098 5.158180 4.539240 1.097398 3.433561 6.579376 2.168003 3.918169 3.431136 7.538936 2.959948 3.757677 2.511376 4.461300 5.406115 4.857157 0.000000 4.343545 2.628225 4.570980 4.725406 9.472189 3.549599 2.768764 2.176236 6.005000 3.193398 3.428256 1.095424 7.082172 3.918615 2.169712 3.430833 8.386027 4.105403 2.500904 3.735426 4.942762 5.999498 6.526165 4.340384 0.000000 5.161088 5.582588 10.618288 2.714502 3.199445 4.183829 5.024440 6.471211 2.197277 4.901934 7.095857 7.450161 1.107948 8.479254 8.777346 9.230700 2.105215 4.604869 5.104729 4.787848 2.564402 3.099049 2.575069 6.665661 7.309434 0.000000 4.132747 4.695328 10.480844 2.697268 3.214396 3.979633 5.117526 6.470371 2.178506 4.119152 7.286900 7.197826 1.105345 8.589423 8.510787 9.131752 2.118750 4.489416 5.090540 5.265633 3.069171 2.495849 3.097790 7.076307 6.895109 1.779312 0.000000 6.622618 6.582705 2.745847 6.690120 10.616049 5.424898 4.733416 3.458581 7.400479 6.102427 2.181255 3.921220 8.891923 1.098014 3.450467 2.187514 9.799537 4.898212 5.563670 4.793069 6.836296 7.423457 7.137269 2.496191 5.016621 9.085095 9.306418 0.000000 5.986108 4.809476 2.595422 6.906163 11.496214 5.529115 4.753470 3.462699 8.035363 5.200536 3.914600 2.188516 9.292754 3.436684 1.093908 2.166083 10.488945 5.682326 4.817064 5.544417 7.177538 7.888899 8.383388 5.011849 2.520219 9.588680 9.192658 4.343345 0.000000 0.996325 2.404000 7.524675 3.865868 6.526612 3.291229 4.478626 4.835181 4.098783 1.974036 5.692629 4.866363 4.963010 6.453448 5.730505 6.464877 5.732919 3.467732 4.646178 5.377192 4.818561 3.307376 4.899440 6.058683 4.574727 5.818800 4.564421 7.278232 6.121232 0.000000 7.689729 7.367359 0.989303 8.370017 12.503984 6.958174 6.226813 4.723488 9.198982 7.196158 3.941746 4.422407 10.682458 2.542392 3.244598 1.987700 11.655819 6.574646 6.813645 6.570571 8.601059 9.073827 9.118405 4.660287 5.378047 10.958129 10.922947 2.386664 3.567660 8.097015 0.000000 1.1381647 0.1680520 0.1595429 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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7371 LenP2D= 24158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.22D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.476509510498 -799.478357806413 -0.001848295915 -799.688287710797 -0.209929904385 -799.632329290112 0.055958420686 -799.783250072635 -0.150920782523 -799.794431836342 -0.011181763707 -799.795003140699 -0.000571304358 -799.795225650124 -0.000222509424 -799.795241696160 -0.000016046037 -799.795263760030 -0.000022063870 -799.795263369883 0.000000390147 -799.795264039125 -0.000000669242 -799.795264070692 -0.000000031568 -799.795264095952 -0.000000025259 -799.795264099002 -0.000000003050 -799.795264099048 -0.000000000046 -799.795264099066 -0.000000000018 -799.795264099074 -0.000000000007 -799.795264099 18 7.966459805568e+02 -4.113087418376e+03 1.393845761784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18021541e+00 1.03756442e+00 -3.69135226e-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 29 30 31 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014130463 -0.005091564 -0.026056355 -0.024140990 -0.027009703 0.060447472 -0.024620473 -0.004129396 -0.010513355 0.001406498 -0.001327780 -0.017551280 0.061390283 -0.004440715 -0.059778347 -0.000362544 0.002161319 0.006954038 0.005251653 0.002539348 0.011761733 0.005253977 0.002089764 0.007722450 -0.003620245 -0.009456438 0.006001326 0.011282259 0.024460750 -0.046512402 0.002272513 0.004663568 -0.002805804 0.004828586 -0.006280586 0.007004874 -0.002180082 -0.002617627 0.013417629 0.001269442 -0.000336450 0.000330473 -0.002545504 -0.000356223 -0.001608567 0.000941657 -0.004250582 0.002845121 -0.048154302 0.005058788 0.053506812 0.002612657 -0.000214926 0.008252978 0.001962945 -0.000939219 -0.006124091 0.001934091 -0.000217286 -0.004444057 -0.000785643 0.003885957 0.003606619 0.000367357 0.008383682 0.007011767 -0.000170683 0.001917402 -0.000431587 0.003017971 0.003994470 -0.000241914 -0.000234455 0.001215455 0.000441217 -0.000249032 -0.002044224 -0.004409384 -0.001828943 0.004882219 -0.006926948 -0.004377906 0.005077044 -0.005582176 -0.002795282 -0.002074396 0.000009998 -0.001588111 0.000372963 0.003880628 -0.000268157 0.000084385 -0.000208868 0.061390283 0.015974232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -799.809165723923 -799.809200488556 -0.000034764634 -799.809197246433 0.000003242124 -799.809200905464 -0.000003659032 -799.809200993154 -0.000000087689 -799.809201002324 -0.000000009170 -799.809201003236 -0.000000000912 -799.809201003422 -0.000000000186 -799.809201003440 -0.000000000018 -799.809201003433 0.000000000007 -799.809201003 10 7.959199379238e+02 -4.079349210068e+03 1.377393658677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 402653184 MDV= 208440034 LenX= 208440034 LenY= 208400389 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= 19701 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820745 -18.797224 -18.775773 -14.017092 -14.009946 -10.043320 -9.973315 -9.963995 -9.952978 -9.952069 -9.950311 -9.919077 -9.918508 -9.916405 -9.916082 -9.908828 -9.907261 -1.024963 -0.974554 -0.945652 -0.855162 -0.839134 -0.785221 -0.744224 -0.710842 -0.684791 -0.669781 -0.624056 -0.597183 -0.569063 -0.551185 -0.532552 -0.497964 -0.481638 -0.469079 -0.467004 -0.441960 -0.431555 -0.429240 -0.419995 -0.411152 -0.392184 -0.383788 -0.380452 -0.374197 -0.367056 -0.359302 -0.352226 -0.341805 -0.338801 -0.327470 -0.315679 -0.303576 -0.298729 -0.294164 -0.291529 -0.288672 -0.284584 -0.247566 -0.233580 -0.201956 -0.193176 -0.062545 -0.045308 -0.033737 -0.017197 -0.011852 0.027235 0.029956 0.051732 0.061280 0.077435 0.086140 0.096035 0.104574 0.115680 0.121570 0.127126 0.133976 0.138119 0.143627 0.147835 0.152870 0.158755 0.171817 0.177452 0.178702 0.187741 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41.536819 29.115991 29.116964 29.116835 22.047968 22.048773 15.957328 15.957462 15.958146 15.949993 15.956734 15.959157 15.956262 15.955466 15.954759 15.955127 15.954759 15.954580 2.512149 2.582425 2.857222 1.755410 2.207256 1.523165 1.501408 1.612153 1.603868 1.752623 1.650553 1.564695 1.492240 1.725668 1.664397 1.440638 1.379420 1.197624 1.175259 1.504553 1.172745 1.512092 2.137543 1.480902 1.476575 1.316498 1.381420 1.564061 1.336320 1.542125 1.332239 1.770677 1.536598 1.655527 1.672359 1.958280 1.700061 1.533905 1.441454 1.522976 2.337695 2.374767 1.143307 1.672563 1.768247 2.319166 1.386826 1.650141 1.793009 1.724171 1.471823 1.550794 1.312989 1.203202 1.358238 1.655776 1.367999 1.395048 1.755751 1.137419 1.755310 1.346991 1.640319 1.262974 1.420211 1.534353 1.373439 1.676144 1.828800 1.673172 1.287982 1.664549 1.519563 1.166369 1.474222 1.392712 1.248347 1.955377 1.382757 1.443135 1.593628 1.435735 1.742089 1.415186 1.677174 1.447302 1.756432 1.883399 1.592650 1.919132 1.848386 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N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.427585 -0.203258 -0.426105 -0.346104 0.011321 -0.109862 -0.682111 0.499348 -0.371610 0.212088 -0.399721 -0.363678 -0.443455 -0.417693 -0.380872 0.301940 -0.165459 0.258561 0.257796 0.206921 0.262890 0.270529 0.221872 0.235487 0.276878 0.237483 0.268852 0.227121 0.258535 0.376445 0.353446 0.00000 -10.04332 -9.97332 -9.96399 -9.95298 -9.95207 -9.95031 -9.91908 -9.91851 -9.91641 -9.91608 -9.90883 -9.90726 -1.02496 -0.97455 -0.94565 -0.85516 -0.83913 -0.78522 -0.74422 -0.71084 -0.68479 -0.66978 -0.62406 -0.59718 -0.56906 -0.55118 -0.53255 -0.49796 -0.48164 -0.46908 -0.46700 -0.44196 -0.43156 -0.42924 -0.42000 -0.41115 -0.39218 -0.38379 -0.38045 -0.37420 -0.36706 -0.35930 -0.35223 -0.34180 -0.33880 -0.32747 -0.31568 -0.30358 -0.29873 -0.29416 -0.29153 -0.28867 -0.28458 -0.24757 -0.23358 -0.20196 -0.19318 -0.06254 -0.04531 -0.03374 -0.01720 -0.01185 0.02724 0.02996 0.05173 0.06128 0.07743 0.08614 0.09604 0.10457 0.11568 0.12157 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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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82075 -18.79722 -18.77577 -14.01709 -14.00995 -10.04332 -9.97332 -9.96399 -9.95298 -9.95207 -9.95031 -9.91908 -9.91851 -9.91641 -9.91608 -9.90883 -9.90726 -1.02496 -0.97455 -0.94565 -0.85516 -0.83913 -0.78522 -0.74422 -0.71084 -0.68479 -0.66978 -0.62406 -0.59718 -0.56906 -0.55118 -0.53255 -0.49796 -0.48164 -0.46908 -0.46700 -0.44196 -0.43156 -0.42924 -0.42000 -0.41115 -0.39218 -0.38379 -0.38045 -0.37420 -0.36706 -0.35930 -0.35223 -0.34180 -0.33880 -0.32747 -0.31568 -0.30358 -0.29873 -0.29416 -0.29153 -0.28867 -0.28458 -0.24757 -0.23358 -0.20196 -0.19318 -0.06254 -0.04531 -0.03374 -0.01720 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-17.7588549,13.0317741,4.7270808,-7.1268762,17.7326672,1.6235989 C01 [X(C12H14N2O3)] -1.0826675 0.8921153 0.0493519 @ 0.000028430 0.000007158 -0.000072318 -0.000016929 -0.000050630 0.000015757 -0.000021089 -0.000019849 -0.000002509 0.000020464 0.000016240 -0.000031774 0.000014097 -0.000002624 0.000011728 -0.000037194 -0.000051854 0.000051122 0.000003097 0.000010894 0.000019023 -0.000008081 0.000020591 -0.000002454 -0.000059933 0.000022828 -0.000011465 0.000057394 0.000102876 -0.000007564 -0.000004811 0.000007898 0.000030485 -0.000032093 -0.000036777 -0.000026620 0.000018093 -0.000023037 0.000061815 -0.000007741 -0.000008646 -0.000002151 0.000020189 0.000020103 -0.000013480 0.000031456 0.000005611 -0.000002603 0.000012670 0.000028203 -0.000021216 0.000021752 -0.000000937 0.000005286 -0.000008752 0.000002253 0.000002603 -0.000011678 -0.000002670 -0.000028358 -0.000027308 -0.000032282 0.000011258 0.000008928 -0.000017016 -0.000003164 0.000022416 -0.000008263 0.000029955 -0.000007035 0.000004373 0.000010242 -0.000012749 0.000000110 -0.000008043 -0.000004346 -0.000000444 -0.000004010 -0.000009296 -0.000010342 -0.000007861 0.000011527 0.000010629 0.000011230 0.000001162 -0.000004252 -0.000009686 -0.000007720 -0.000013968 0.000010904 0.000005079 0.000023824 -0.000016132 220.13999999999993 AuxInfo=1/0/N:13,11,12,14,15,17,9,7,8,16,6,10,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,9.3,10.3,12.3,13.1,17.1/rA:31OO1ONN1CCC3CC3C3C3CC3C3C3C2HHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s1s2s6;s8;s8;s9;s11;s12;s3s14s15;s5s13;s6;s7;s7;s4;s9;s9;s11;s12;s13;s13;s14;s15;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000292209 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 220.13999999999993 0 1 AuxInfo=1/0/N:13,11,12,14,15,17,9,7,8,16,6,10,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,9.3,10.3,12.3,13.1,17.1/rA:31OO1ONN1CCC3CC3C3C3CC3C3C3C2HHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s1s2s6;s8;s8;s9;s11;s12;s3s14s15;s5s13;s6;s7;s7;s4;s9;s9;s11;s12;s13;s13;s14;s15;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8134.inp" -scrdir="/scratch/" chk=000292209-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 000292209 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000117 0.000038 0.108680 0.030941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.099835e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1106.2263753869 198 464 198 62 62 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 31 31 31 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 0 0 0 220.13999999999993 AuxInfo=1/0/N:13,11,12,14,15,17,9,7,8,16,6,10,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,9.3,10.3,12.3,13.1,17.1/rA:31OO1ONN1CCC3CC3C3C3CC3C3C3C2HHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s1s2s6;s8;s8;s9;s11;s12;s3s14s15;s5s13;s6;s7;s7;s4;s9;s9;s11;s12;s13;s13;s14;s15;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322880 0.000000 7.188303 6.662367 0.000000 3.050296 3.241142 7.968612 0.000000 6.008618 7.398537 12.268068 4.913014 0.000000 2.417869 2.501031 6.532770 1.482108 6.058013 0.000000 3.735086 2.935895 5.771638 2.500401 7.336999 1.550341 0.000000 4.188682 3.418254 4.248945 3.861824 8.539812 2.567620 1.522823 0.000000 3.279889 4.279227 8.887876 1.469531 3.553674 2.526437 3.796586 5.001942 0.000000 1.403831 1.248367 6.624078 2.416408 6.485761 1.538777 2.540938 3.153236 3.267567 0.000000 4.960667 4.685044 3.750204 4.622865 8.928141 3.376352 2.552839 1.417594 5.519409 4.193769 0.000000 4.480328 3.253827 3.699184 4.790290 9.512973 3.463530 2.566694 1.420490 5.989843 3.440132 2.435075 0.000000 4.344328 5.118668 10.330851 2.469522 2.665458 3.830835 4.959368 6.311857 1.554145 4.338865 6.944376 7.225162 0.000000 5.837996 5.572925 2.479065 5.963635 10.168307 4.631848 3.858902 2.466716 6.810930 5.198103 1.411804 2.823222 8.274146 0.000000 5.430833 4.425649 2.402699 6.092559 10.687127 4.693620 3.864995 2.465290 7.197881 4.604499 2.820849 1.408796 8.510372 2.453700 0.000000 6.038949 5.459231 1.406632 6.587803 10.982646 5.170145 4.366374 2.843648 7.551775 5.363727 2.440997 2.439408 8.973393 1.415802 1.413661 0.000000 5.167385 6.344661 11.371446 3.785937 1.193360 5.013726 6.248218 7.512676 2.515798 5.473714 7.997582 8.466680 1.472181 9.280503 9.688358 10.052152 0.000000 2.499273 3.292558 6.276064 2.152659 6.010229 1.110613 2.183426 2.731254 2.640582 2.160719 3.086019 3.760521 4.152255 4.258567 4.771600 4.973039 5.097658 0.000000 4.064258 2.644059 6.243635 2.771220 7.672334 2.165422 1.105572 2.173591 4.219117 2.697648 3.425587 2.710227 5.124497 4.611063 4.100138 4.873436 6.522965 3.079689 0.000000 4.546848 3.970188 6.243445 2.643473 7.227999 2.154374 1.108170 2.164302 3.814869 3.469568 2.703313 3.408621 4.915713 4.088804 4.586300 4.853549 6.161514 2.563310 1.789687 0.000000 4.027683 3.825130 8.216815 1.025471 5.268671 2.108015 2.503941 3.994775 2.115404 3.205013 4.733601 5.000888 2.751208 6.129954 6.337210 6.812954 4.120598 2.812289 2.630024 2.301418 0.000000 2.539702 4.069018 8.747978 2.095359 3.645038 2.657100 4.149174 5.144109 1.103351 2.974297 5.655746 5.992793 2.179700 6.828803 7.110452 7.475385 2.784264 2.579175 4.616382 4.396386 2.992304 0.000000 3.999497 5.118491 8.923694 2.170816 3.569283 2.986506 4.086269 5.180805 1.115371 4.021194 5.420325 6.336081 2.191957 6.695676 7.459631 7.612416 2.732947 2.765313 4.703921 3.862895 2.545220 1.785606 0.000000 5.211437 5.224087 4.640915 4.434411 8.415408 3.414702 2.755902 2.180099 5.158180 4.539240 1.097398 3.433562 6.579376 2.168003 3.918170 3.431137 7.538936 2.959948 3.757677 2.511376 4.461300 5.406115 4.857156 0.000000 4.343546 2.628225 4.570980 4.725406 9.472189 3.549600 2.768764 2.176236 6.005000 3.193398 3.428256 1.095425 7.082172 3.918614 2.169711 3.430833 8.386028 4.105402 2.500905 3.735426 4.942762 5.999499 6.526165 4.340384 0.000000 5.161088 5.582588 10.618288 2.714502 3.199445 4.183829 5.024440 6.471210 2.197276 4.901934 7.095857 7.450161 1.107948 8.479254 8.777346 9.230700 2.105216 4.604869 5.104729 4.787848 2.564402 3.099049 2.575069 6.665661 7.309434 0.000000 4.132746 4.695329 10.480845 2.697268 3.214397 3.979633 5.117526 6.470371 2.178506 4.119153 7.286901 7.197826 1.105346 8.589423 8.510787 9.131752 2.118750 4.489416 5.090541 5.265633 3.069171 2.495850 3.097790 7.076307 6.895110 1.779313 0.000000 6.622618 6.582706 2.745846 6.690120 10.616050 5.424898 4.733417 3.458582 7.400479 6.102427 2.181256 3.921220 8.891924 1.098015 3.450468 2.187514 9.799538 4.898212 5.563670 4.793069 6.836297 7.423458 7.137269 2.496192 5.016620 9.085095 9.306419 0.000000 5.986108 4.809477 2.595422 6.906164 11.496214 5.529116 4.753471 3.462700 8.035364 5.200536 3.914600 2.188516 9.292754 3.436684 1.093908 2.166083 10.488946 5.682326 4.817064 5.544417 7.177538 7.888900 8.383388 5.011850 2.520220 9.588680 9.192658 4.343345 0.000000 0.996325 2.404000 7.524675 3.865868 6.526612 3.291229 4.478626 4.835180 4.098783 1.974036 5.692629 4.866364 4.963010 6.453448 5.730505 6.464877 5.732919 3.467732 4.646178 5.377191 4.818561 3.307376 4.899439 6.058683 4.574728 5.818799 4.564421 7.278232 6.121233 0.000000 7.689729 7.367359 0.989303 8.370017 12.503984 6.958174 6.226813 4.723488 9.198982 7.196158 3.941746 4.422406 10.682458 2.542392 3.244598 1.987699 11.655819 6.574645 6.813645 6.570570 8.601058 9.073827 9.118404 4.660287 5.378046 10.958128 10.922947 2.386663 3.567660 8.097015 0.000000 C12H14N2O3 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 0 0 0 220.13999999999993 AuxInfo=1/0/N:13,11,12,14,15,17,9,7,8,16,6,10,5,4,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.2,9.3,10.3,12.3,13.1,17.1/rA:31OO1ONN1CCC3CC3C3C3CC3C3C3C2HHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s4;s1s2s6;s8;s8;s9;s11;s12;s3s14s15;s5s13;s6;s7;s7;s4;s9;s9;s11;s12;s13;s13;s14;s15;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1381647 0.1680520 0.1595429 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= 8515 NPrTT= 43764 LenC2= 7371 LenP2D= 24158. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 7.22D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 190 190 190 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -799.495837923626 -799.450825136817 0.045012786809 -799.672368633757 -0.221543496940 -799.652068687988 0.020299945769 -799.783682266590 -0.131613578603 -799.807245930775 -0.023563664185 -799.808725257323 -0.001479326548 -799.809135529818 -0.000410272494 -799.809169352719 -0.000033822902 -799.809216054591 -0.000046701872 -799.809214980568 0.000001074023 -799.809216536084 -0.000001555517 -799.809216530583 0.000000005501 -799.809216580199 -0.000000049616 -799.809216587457 -0.000000007258 -799.809216587666 -0.000000000209 -799.809216587735 -0.000000000069 -799.809216587714 0.000000000020 -799.809216588 18 7.959197873705e+02 -4.079348706213e+03 1.377393326868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 402653184 MDV= 208439706 LenX= 208439706 LenY= 208400061 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024016. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.78D-15 1.04D-09 XBig12= 2.97D+02 8.59D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 1.52D+02 3.42D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 5.89D-01 7.54D-02. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 5.27D-04 4.04D-03. 66 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 5.64D-08 2.22D-05. 6 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 4.03D-12 1.78D-07. 3 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 9.36D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 447 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.809 -9.863 134.363 -7.546 -10.283 109.135 317.897 -35.444 263.274 -12.585 -42.317 207.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1672.300S 2018-04-10T07:08:35.000+02:00 -18.82075 -18.79723 -18.77578 -14.01709 -14.00994 -10.04333 -9.97332 -9.96400 -9.95298 -9.95207 -9.95031 -9.91907 -9.91851 -9.91641 -9.91609 -9.90884 -9.90727 -1.02497 -0.97456 -0.94566 -0.85516 -0.83913 -0.78523 -0.74422 -0.71084 -0.68479 -0.66978 -0.62406 -0.59718 -0.56907 -0.55119 -0.53255 -0.49797 -0.48164 -0.46908 -0.46700 -0.44196 -0.43156 -0.42924 -0.42000 -0.41115 -0.39219 -0.38379 -0.38045 -0.37420 -0.36706 -0.35930 -0.35223 -0.34181 -0.33880 -0.32747 -0.31568 -0.30358 -0.29873 -0.29417 -0.29153 -0.28868 -0.28459 -0.24757 -0.23359 -0.20196 -0.19318 -0.06255 -0.04531 -0.03375 -0.01720 -0.01185 0.02723 0.02995 0.05174 0.06128 0.07743 0.08614 0.09603 0.10457 0.11568 0.12157 0.12712 0.13397 0.13811 0.14361 0.14783 0.15287 0.15876 0.17182 0.17744 0.17869 0.18773 0.19668 0.20039 0.21260 0.21608 0.22370 0.23212 0.24612 0.26640 0.27539 0.27894 0.29600 0.29927 0.30265 0.31740 0.32399 0.32998 0.33184 0.33783 0.34983 0.35482 0.35766 0.36290 0.36489 0.37892 0.38994 0.39773 0.40164 0.40903 0.41224 0.42757 0.43236 0.43950 0.45419 0.45983 0.46960 0.47216 0.48886 0.49944 0.50281 0.52513 0.53012 0.56167 0.57805 0.59890 0.60255 0.61789 0.62086 0.64436 0.66416 0.68355 0.69047 0.70071 0.70369 0.71294 0.72772 0.75968 0.76235 0.78104 0.80634 0.82153 0.82648 0.83495 0.86756 0.87417 0.88822 0.90830 0.92233 0.93922 0.95761 0.96004 0.97781 0.99622 1.00684 1.03673 1.04638 1.05434 1.08778 1.11203 1.12142 1.15610 1.17738 1.20175 1.21485 1.25200 1.28308 1.30486 1.33954 1.38899 1.46168 1.48778 1.62949 1.70906 1.73413 22.29919 22.38422 22.45035 22.51436 22.55321 22.56913 22.58777 22.61902 22.63966 22.66179 22.69450 22.77504 31.47578 31.50077 41.45168 41.51331 41.53681 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 29 30 31 O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.422307 -0.234258 -0.432631 -0.359911 -0.017068 -0.109323 -0.667535 0.496405 -0.346224 0.225352 -0.388037 -0.375115 -0.437512 -0.388422 -0.355740 0.282527 -0.148018 0.256620 0.255960 0.207727 0.274988 0.261256 0.216157 0.229218 0.266882 0.236684 0.270596 0.218489 0.252353 0.377621 0.353266 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N C C C C C C C C C C C C -0.044686 -0.234258 -0.079365 -0.084922 -0.017068 0.147297 -0.203849 0.496405 0.131189 0.225352 -0.158819 -0.108233 0.069768 -0.169933 -0.103387 0.282527 -0.148018 0.00000 -1.05885110e+00 -8.23924531e-01 -4.13359366e-01 2.03808776e+02 -9.86323509e+00 1.34362839e+02 -7.54561252e+00 -1.02827851e+01 1.09134827e+02 -16.6991 -7.2317 0.0002 0.0003 0.0006 3.4240 17.1935 24.1676 30.3446 1 2 3 4 5 6 7 8 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