Gaussian 09 GINC-KIMIK2035 CBGUSER 000083172 EM64L-G09RevD.01 12-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 238.13209999999987 0 1 AuxInfo=1/0/N:18,16,17,13,14,7,8,12,11,9,10,15,6,2,3,5,4,1/E:(2,3)(4,5)(6,7)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:29OO1O1OO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1;;s7;s2s6s7;s3s6s8;;s4s11;s11;s11;s1s4s5;s13;s14;s16s17;s7;s7;s8;s8;s12;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7332.inp" -scrdir="/scratch/" chk=000083172.chk nprocshared=4 mem=7GB #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 000083172 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 6 6 7 7 7 7 8 8 8 11 11 11 12 12 13 13 14 14 16 16 17 17 18 6 15 9 10 12 15 15 9 10 8 9 19 20 10 21 22 12 13 14 23 24 16 25 17 26 18 27 18 28 29 1.3816 1.3743 1.2212 1.2212 1.4315 1.3628 1.224 1.3587 1.3586 1.5302 1.5048 1.0939 1.0938 1.5048 1.0939 1.0938 1.5004 1.3905 1.3904 1.0972 1.0973 1.3948 1.0865 1.395 1.0865 1.3949 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 1 1 9 8 8 8 9 9 19 7 7 7 10 10 21 2 2 6 3 3 6 12 12 13 4 4 4 11 11 23 11 11 16 11 11 17 1 1 4 13 13 18 14 14 18 16 16 17 1 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 15 9 10 10 9 19 20 19 20 20 10 21 22 21 22 22 6 7 7 6 8 8 13 14 14 11 23 24 23 24 24 16 25 25 17 26 26 4 5 5 18 27 27 18 28 28 17 29 29 112.6651 115.5844 121.6016 121.6262 116.6805 105.0698 111.2986 111.2684 109.8026 109.8157 109.5018 105.0751 111.2711 111.3075 109.81 109.7958 109.4975 128.6156 124.8989 106.4829 128.6202 124.8998 106.4774 119.6847 119.6829 120.6325 109.0549 109.7166 109.7139 110.2212 110.2203 107.901 119.6866 120.9241 119.3891 119.6811 120.9337 119.3851 109.1303 124.9899 125.8798 119.9983 120.0112 119.9905 119.9982 120.0057 119.996 120.0032 119.998 119.9988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 6 6 15 15 15 12 12 1 1 10 10 1 1 9 9 9 9 9 19 19 19 20 20 20 8 8 19 19 20 20 7 7 21 21 22 22 13 13 13 14 14 14 12 12 14 14 12 12 13 13 11 11 25 25 11 11 26 26 13 13 27 27 14 14 28 28 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 6 6 15 15 12 12 12 15 15 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 10 4 5 11 23 24 1 5 2 7 2 7 3 8 3 8 10 21 22 10 21 22 10 21 22 2 6 2 6 2 6 3 6 3 6 3 6 4 23 24 4 23 24 16 25 16 25 17 26 17 26 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 29 90.0051 -93.5937 179.9654 -0.0054 179.9997 59.1865 -59.1899 -179.969 0.0015 0.854 -178.578 -175.7168 4.8513 -0.8548 178.574 175.7151 -4.8562 -0.0078 -118.7912 118.7776 -118.7936 122.4231 -0.0082 118.7779 -0.0055 -122.4367 177.9115 -2.6296 -62.3026 117.1562 58.1546 -122.3865 -177.9016 2.6426 -58.1414 122.4028 62.3027 -117.1531 -90.0156 30.4883 149.4844 89.9993 -149.4967 -30.5007 -179.9813 0.1467 0.0037 -179.8683 179.988 -0.143 0.0031 179.872 -0.0105 -179.9633 179.8635 -0.0893 -0.003 179.9582 -179.874 0.0873 0.0106 -179.9761 179.9634 -0.0233 -0.0038 179.9829 -179.9651 0.0216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 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 29 29 29 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= 44367 LenC2= 7157 LenP2D= 23333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.01D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00532 0.00757 0.01033 0.01271 0.01303 0.01534 0.01625 0.01712 0.02033 0.02156 0.02157 0.02157 0.02158 0.02168 0.02183 0.02186 0.02188 0.02214 0.03113 0.04110 0.04159 0.05394 0.05592 0.06135 0.06644 0.08679 0.08794 0.08823 0.09509 0.11136 0.11426 0.13815 0.15960 0.16000 0.16000 0.16000 0.16007 0.18988 0.21999 0.22001 0.22067 0.22524 0.22696 0.23545 0.24999 0.25000 0.25012 0.25055 0.25153 0.25321 0.26236 0.28982 0.30670 0.30995 0.31976 0.33750 0.33986 0.34169 0.34287 0.34367 0.34369 0.34434 0.35220 0.35234 0.35264 0.35268 0.35326 0.40693 0.42304 0.42754 0.46482 0.46671 0.47061 0.47122 0.48070 0.50070 0.51983 0.53052 0.93347 0.94776 0.94857 RFO step: Lambda=-1.04667692D-06. 1 2 0.00122612 0.00000068 0.00000177 0.00000175 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 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 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 2.68422 2.74413 2.35262 2.35260 2.88474 2.57083 2.34119 2.68880 2.68871 2.93564 2.89527 2.08415 2.08493 2.89542 2.08498 2.08413 2.83951 2.67909 2.67913 2.08529 2.08529 2.66810 2.07227 2.66802 2.07229 2.67305 2.06977 2.67308 2.06975 2.07052 1.93008 1.99329 2.12447 2.12477 2.03394 1.85752 1.96992 1.97168 1.89314 1.89728 1.87217 1.85765 1.97145 1.97004 1.89705 1.89335 1.87216 2.19019 2.25558 1.83741 2.19053 2.25540 1.83726 2.10103 2.10032 2.08183 1.87371 1.86402 1.86427 1.97331 1.97305 1.90862 2.10154 2.08794 2.09368 2.10166 2.08788 2.09363 1.82928 2.18331 2.27060 2.09408 2.09382 2.09529 2.09398 2.09388 2.09532 2.09327 2.09492 2.09499 1.56485 -1.57343 -3.14019 0.00222 -3.13318 1.02874 -1.01209 -3.14062 0.00010 -0.04183 3.10187 3.09661 -0.04288 0.04229 -3.10066 -3.09614 0.04409 0.00190 -2.07850 2.07696 -2.07275 2.13003 0.00231 2.08263 0.00223 -2.12549 -3.11708 0.02230 -0.99283 2.14655 1.03747 -2.10634 3.11479 -0.02537 -1.04007 2.10295 0.99020 -2.14996 -1.57298 0.47829 2.65878 1.56942 -2.66250 -0.48200 3.13954 0.00463 -0.00285 -3.13776 -3.13944 -0.00471 0.00295 3.13768 0.00197 -3.14058 3.13686 -0.00569 -0.00217 3.14037 -3.13688 0.00567 -0.00117 3.13938 3.14139 -0.00126 0.00126 -3.13928 -3.14128 0.00136 0.00000 -0.00017 0.00042 0.00042 -0.00018 -0.00010 0.00035 0.00013 0.00014 0.00011 0.00011 0.00003 -0.00001 0.00011 -0.00001 0.00003 0.00004 0.00009 0.00010 0.00003 0.00003 0.00006 0.00003 0.00006 0.00003 0.00007 0.00002 0.00007 0.00002 0.00003 -0.00023 0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00004 0.00008 -0.00004 -0.00004 0.00008 -0.00004 0.00001 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00010 0.00005 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00005 -0.00004 0.00001 0.00001 0.00001 -0.00006 0.00004 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00004 0.00003 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00037 -0.00047 0.00013 0.00012 -0.00082 0.00025 0.00014 0.00024 0.00024 0.00003 0.00011 0.00006 0.00001 0.00012 0.00000 0.00006 0.00018 0.00006 0.00006 0.00008 0.00008 0.00004 0.00004 0.00004 0.00004 0.00004 0.00003 0.00004 0.00003 0.00003 0.00017 0.00028 -0.00005 -0.00006 0.00009 0.00008 -0.00007 0.00015 -0.00016 0.00002 -0.00003 0.00008 0.00015 -0.00007 0.00004 -0.00018 -0.00003 -0.00017 0.00027 -0.00012 -0.00014 0.00025 -0.00012 0.00003 0.00003 -0.00006 0.00014 0.00034 0.00033 -0.00022 -0.00022 -0.00029 0.00003 -0.00007 0.00003 0.00004 -0.00007 0.00003 0.00004 0.00026 -0.00030 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00061 -0.00100 0.00059 -0.00013 -0.00016 -0.00017 -0.00017 -0.00042 0.00036 -0.00066 -0.00111 0.00087 0.00042 0.00063 0.00111 -0.00090 -0.00042 -0.00001 -0.00019 -0.00022 0.00018 0.00000 -0.00003 0.00015 -0.00003 -0.00005 -0.00070 -0.00022 -0.00083 -0.00035 -0.00093 -0.00046 0.00074 0.00024 0.00099 0.00048 0.00088 0.00038 0.00006 0.00044 -0.00031 0.00005 0.00043 -0.00032 -0.00004 0.00002 -0.00003 0.00003 0.00004 -0.00002 0.00003 -0.00003 0.00004 0.00000 -0.00002 -0.00005 -0.00004 -0.00001 0.00002 0.00005 -0.00005 -0.00005 -0.00001 -0.00002 0.00005 0.00005 0.00001 0.00002 -0.00034 -0.00015 0.00033 0.00033 -0.00004 -0.00034 0.00027 -0.00002 -0.00002 0.00035 0.00022 0.00003 -0.00006 0.00020 -0.00007 0.00004 0.00003 0.00012 0.00013 0.00003 0.00003 0.00009 0.00004 0.00009 0.00004 0.00009 0.00003 0.00009 0.00003 0.00003 -0.00089 -0.00008 -0.00005 -0.00009 0.00013 -0.00005 -0.00012 0.00021 -0.00038 0.00015 0.00017 -0.00006 0.00018 -0.00008 0.00007 -0.00028 0.00016 0.00003 0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00002 0.00003 -0.00004 -0.00014 -0.00008 -0.00006 0.00009 0.00013 0.00003 0.00002 -0.00004 0.00001 0.00002 -0.00004 0.00002 -0.00032 0.00000 0.00033 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00072 0.00135 -0.00008 -0.00025 0.00080 0.00081 0.00085 -0.00023 -0.00005 0.00145 0.00107 -0.00051 -0.00089 -0.00090 -0.00116 0.00107 0.00080 -0.00014 -0.00029 -0.00057 0.00042 0.00028 -0.00001 0.00013 -0.00002 -0.00030 0.00017 0.00058 -0.00021 0.00020 -0.00013 0.00027 -0.00062 -0.00034 -0.00041 -0.00013 -0.00033 -0.00005 -0.00050 -0.00063 -0.00041 -0.00050 -0.00063 -0.00042 0.00021 0.00003 0.00021 0.00003 -0.00020 -0.00002 -0.00021 -0.00002 -0.00020 -0.00012 -0.00001 0.00006 0.00018 0.00011 -0.00001 -0.00007 0.00016 0.00007 0.00009 -0.00001 -0.00016 -0.00006 -0.00009 0.00001 0.00003 -0.00062 0.00046 0.00046 -0.00086 -0.00009 0.00041 0.00021 0.00022 0.00038 0.00033 0.00009 -0.00005 0.00033 -0.00006 0.00010 0.00021 0.00018 0.00019 0.00010 0.00010 0.00014 0.00008 0.00013 0.00008 0.00013 0.00006 0.00014 0.00006 0.00007 -0.00073 0.00020 -0.00009 -0.00014 0.00023 0.00003 -0.00019 0.00036 -0.00054 0.00017 0.00014 0.00002 0.00033 -0.00016 0.00010 -0.00046 0.00013 -0.00013 0.00028 -0.00015 -0.00014 0.00028 -0.00014 0.00005 0.00005 -0.00010 0.00000 0.00026 0.00027 -0.00012 -0.00009 -0.00026 0.00006 -0.00011 0.00005 0.00006 -0.00010 0.00005 -0.00029 0.00026 0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00011 0.00035 0.00051 -0.00039 0.00064 0.00064 0.00068 -0.00065 0.00030 0.00079 -0.00004 0.00036 -0.00047 -0.00026 -0.00005 0.00017 0.00038 -0.00015 -0.00048 -0.00079 0.00060 0.00027 -0.00004 0.00028 -0.00004 -0.00035 -0.00053 0.00035 -0.00103 -0.00016 -0.00107 -0.00019 0.00011 -0.00011 0.00058 0.00036 0.00054 0.00032 -0.00044 -0.00019 -0.00072 -0.00046 -0.00021 -0.00074 0.00017 0.00004 0.00019 0.00006 -0.00017 -0.00004 -0.00018 -0.00005 -0.00016 -0.00012 -0.00003 0.00001 0.00014 0.00011 0.00001 -0.00002 0.00012 0.00002 0.00008 -0.00002 -0.00011 -0.00001 -0.00008 0.00002 2.68426 2.74350 2.35308 2.35306 2.88388 2.57075 2.34160 2.68902 2.68892 2.93602 2.89560 2.08425 2.08488 2.89575 2.08491 2.08423 2.83972 2.67927 2.67932 2.08539 2.08539 2.66824 2.07235 2.66815 2.07237 2.67318 2.06983 2.67321 2.06981 2.07059 1.92935 1.99350 2.12438 2.12464 2.03417 1.85755 1.96973 1.97203 1.89260 1.89745 1.87232 1.85766 1.97178 1.96989 1.89715 1.89290 1.87230 2.19006 2.25587 1.83726 2.19039 2.25567 1.83712 2.10108 2.10037 2.08173 1.87371 1.86428 1.86454 1.97319 1.97296 1.90836 2.10160 2.08784 2.09373 2.10171 2.08778 2.09368 1.82899 2.18357 2.27062 2.09408 2.09378 2.09533 2.09398 2.09385 2.09535 2.09326 2.09492 2.09500 1.56474 -1.57308 -3.13968 0.00184 -3.13254 1.02938 -1.01141 -3.14127 0.00040 -0.04104 3.10183 3.09697 -0.04335 0.04203 -3.10071 -3.09598 0.04447 0.00175 -2.07898 2.07617 -2.07215 2.13031 0.00228 2.08291 0.00218 -2.12585 -3.11760 0.02265 -0.99386 2.14640 1.03640 -2.10653 3.11490 -0.02548 -1.03949 2.10331 0.99075 -2.14964 -1.57342 0.47809 2.65806 1.56896 -2.66271 -0.48274 3.13971 0.00467 -0.00266 -3.13771 -3.13960 -0.00475 0.00277 3.13763 0.00182 -3.14069 3.13684 -0.00567 -0.00203 3.14048 -3.13687 0.00565 -0.00105 3.13940 3.14146 -0.00128 0.00116 -3.13929 -3.14136 0.00138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000419 0.000073 0.004081 0.001226 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.440760e-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 1 1 2 3 4 4 5 6 6 7 7 7 7 8 8 8 11 11 11 12 12 13 13 14 14 16 16 17 17 18 6 15 9 10 12 15 15 9 10 8 9 19 20 10 21 22 12 13 14 23 24 16 25 17 26 18 27 18 28 29 1.4204 1.4521 1.245 1.2449 1.5265 1.3604 1.2389 1.4229 1.4228 1.5535 1.5321 1.1029 1.1033 1.5322 1.1033 1.1029 1.5026 1.4177 1.4177 1.1035 1.1035 1.4119 1.0966 1.4119 1.0966 1.4145 1.0953 1.4145 1.0953 1.0957 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 6 12 1 1 9 8 8 8 9 9 19 7 7 7 10 10 21 2 2 6 3 3 6 12 12 13 4 4 4 11 11 23 11 11 16 11 11 17 1 1 4 13 13 18 14 14 18 16 16 17 1 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 15 15 9 10 10 9 19 20 19 20 20 10 21 22 21 22 22 6 7 7 6 8 8 13 14 14 11 23 24 23 24 24 16 25 25 17 26 26 4 5 5 18 27 27 18 28 28 17 29 29 110.5852 114.2073 121.7231 121.7406 116.536 106.4281 112.8681 112.9687 108.469 108.706 107.2676 106.4353 112.9558 112.8752 108.693 108.4811 107.2671 125.4886 129.2355 105.2758 125.508 129.2246 105.2673 120.3803 120.3394 119.2803 107.3558 106.8005 106.8146 113.0626 113.0476 109.3562 120.4096 119.6303 119.959 120.4161 119.6266 119.9561 104.8101 125.0944 130.0955 119.9817 119.9668 120.0514 119.9762 119.9707 120.053 119.9358 120.0298 120.0343 -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 = 0.0001|-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 = -0.0001|-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 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 15 15 6 6 15 15 15 12 12 1 1 10 10 1 1 9 9 9 9 9 19 19 19 20 20 20 8 8 19 19 20 20 7 7 21 21 22 22 13 13 13 14 14 14 12 12 14 14 12 12 13 13 11 11 25 25 11 11 26 26 13 13 27 27 14 14 28 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 6 6 15 15 12 12 12 15 15 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 10 4 5 11 23 24 1 5 2 7 2 7 3 8 3 8 10 21 22 10 21 22 10 21 22 2 6 2 6 2 6 3 6 3 6 3 6 4 23 24 4 23 24 16 25 16 25 17 26 17 26 18 27 18 27 18 28 18 28 17 29 17 29 16 29 16 89.659 -90.1508 -179.9196 0.1274 -179.518 58.9427 -57.9886 -179.9441 0.0056 -2.3966 177.7241 177.4226 -2.4567 2.4231 -177.6548 -177.396 2.526 0.109 -119.0895 119.0012 -118.7597 122.0419 0.1326 119.326 0.1275 -121.7818 -178.5953 1.2778 -56.8847 122.9884 59.4424 -120.6845 178.4642 -1.4539 -59.5918 120.4901 56.7343 -123.1838 -90.1251 27.4039 152.3371 89.921 -152.55 -27.6168 179.8823 0.265 -0.1633 -179.7806 -179.8765 -0.2697 0.1691 179.7759 0.1131 -179.9418 179.7291 -0.3258 -0.1246 179.9302 -179.7301 0.3247 -0.0668 179.8731 179.9882 -0.0719 0.0725 -179.8674 -179.9823 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 238.13209999999987 AuxInfo=1/0/N:18,16,17,13,14,7,8,12,11,9,10,15,6,2,3,5,4,1/E:(2,3)(4,5)(6,7)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:29OO1O1OO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1;;s7;s2s6s7;s3s6s8;;s4s11;s11;s11;s1s4s5;s13;s14;s16s17;s7;s7;s8;s8;s12;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.853517 0.000000 2.854022 4.609231 0.000000 2.230167 4.416445 4.454937 0.000000 2.305680 3.619900 3.711028 2.304529 0.000000 1.381612 2.325574 2.325576 3.479152 2.622751 0.000000 3.627619 2.420421 3.593387 5.608203 4.174036 2.295744 0.000000 3.627697 3.593241 2.420514 5.618229 4.200396 2.295671 1.530243 0.000000 2.392085 1.221210 3.485983 4.314009 3.242515 1.358656 1.504772 2.409015 0.000000 2.392314 3.485935 1.221230 4.333751 3.293739 1.358590 2.409158 1.504846 2.312865 0.000000 4.608015 6.565581 6.612370 2.388051 4.191050 5.862740 7.941086 7.953891 6.631534 6.654753 0.000000 3.552077 5.434092 5.497809 1.431464 2.714928 4.655420 6.629284 6.646614 5.401212 5.433404 1.500431 0.000000 5.306160 7.607568 6.879258 3.216728 5.021026 6.570005 8.754623 8.552157 7.518754 7.157956 1.390525 2.500264 0.000000 5.306209 6.836378 7.645012 3.216484 5.020874 6.570315 8.541477 8.766036 7.137650 7.537977 1.390420 2.500152 2.416006 0.000000 1.374310 3.442038 3.495379 1.362833 1.224013 2.293672 4.325894 4.339981 3.135042 3.164446 3.648035 2.364595 4.451694 4.451481 0.000000 6.490530 8.744080 8.113776 4.438955 6.375503 7.805873 10.018661 9.840974 8.732453 8.421566 2.408352 3.782002 1.394807 2.789813 5.740366 0.000000 6.490623 8.082142 8.772487 4.438838 6.375501 7.806204 9.833040 10.027485 8.406628 8.746932 2.408343 3.782029 2.789731 1.394979 5.740284 2.416013 0.000000 7.008034 8.954380 8.980453 4.937790 6.954482 8.355635 10.506910 10.514240 9.128232 9.141008 2.780870 4.281301 2.415907 2.416051 6.286324 1.394865 1.394861 0.000000 4.272578 2.780291 4.295074 6.009046 4.261648 3.015331 1.093928 2.180458 2.139243 3.155070 8.240273 6.851521 9.122625 8.817807 4.686244 10.424358 10.158780 10.892916 0.000000 4.316366 2.757044 4.279258 6.398070 5.171173 3.050386 1.093810 2.179991 2.139319 3.154584 8.747233 7.504425 9.571731 9.267387 5.189072 10.786885 10.517835 11.218691 1.786617 0.000000 4.316620 4.279366 2.757036 6.411564 5.203625 3.050463 2.180116 1.093931 3.154665 2.139403 8.765028 7.527813 9.289750 9.580679 5.207056 10.535702 10.793171 11.229260 2.931755 2.323867 0.000000 4.272521 4.294836 2.780240 6.023098 4.300699 3.015112 2.180507 1.093847 3.154841 2.139161 8.258855 6.876833 8.825831 9.146368 4.705844 10.163761 10.443416 10.903485 2.325064 2.931731 1.786603 0.000000 3.897328 5.938020 5.286759 2.076727 2.683048 4.843957 6.769843 6.588053 5.710944 5.380143 2.143202 1.097236 2.640457 3.355331 2.643856 4.010201 4.513203 4.772851 6.939109 7.724067 7.481688 6.667813 0.000000 3.897648 5.204042 6.010017 2.076746 2.683054 4.844512 6.567049 6.791572 5.339976 5.748906 2.143242 1.097306 3.355451 2.640419 2.643870 4.513197 4.010328 4.772911 6.643615 7.446728 7.746661 6.978031 1.774307 0.000000 5.197400 7.702785 6.331475 3.313052 4.849605 6.369405 8.556436 8.174475 7.441595 6.761606 2.160261 2.717429 1.086465 3.404629 4.359126 2.147844 3.876151 3.396339 8.935188 9.412738 8.882420 8.374068 2.454260 3.697246 0.000000 5.197714 6.282307 7.741358 3.312867 4.849555 6.370199 8.163362 8.569268 6.739250 7.462159 2.160312 2.717476 3.404759 1.086520 4.358975 3.876287 2.148000 3.396490 8.371805 8.853059 9.417726 8.966829 3.697291 2.454363 4.309374 0.000000 7.195420 9.604076 8.539174 5.249476 7.132192 8.488521 10.735715 10.432641 9.503534 8.978919 3.393509 4.652894 2.154220 3.875955 6.501953 1.086142 3.400212 2.154052 11.176394 11.507709 11.076449 10.731272 4.708639 5.458583 2.471240 4.962424 0.000000 7.195490 8.510412 9.628057 5.249220 7.132093 8.488978 10.425920 10.743789 8.965678 9.516021 3.393426 4.652845 3.875838 2.154287 6.501738 3.400217 1.086107 2.154077 10.732532 11.055796 11.508821 11.198568 5.458538 4.708696 4.962252 2.471265 4.297077 0.000000 8.012421 9.942757 9.963319 5.989659 8.037004 9.373254 11.536016 11.541855 10.143467 10.153519 3.866960 5.367391 3.400121 3.400283 7.345284 2.154088 2.154093 1.086089 11.944708 12.219994 12.228507 11.953099 5.838088 5.838151 4.291557 4.291718 2.480791 2.480874 0.000000 1.2444696 0.1636354 0.1528716 -14.12976 -10.09711 -10.03691 -10.03683 -9.96974 -9.93291 -9.93278 -9.92166 -9.91241 -9.91239 -9.91215 -9.91136 -9.91128 -1.12931 -1.05171 -1.00005 -0.99838 -0.98119 -0.90534 -0.80118 -0.76366 -0.72641 -0.69107 -0.67379 -0.67169 -0.62405 -0.61499 -0.56269 -0.54716 -0.52929 -0.50566 -0.48039 -0.47308 -0.47255 -0.45340 -0.43466 -0.42799 -0.41876 -0.41724 -0.41341 -0.39907 -0.39318 -0.38983 -0.37850 -0.37738 -0.37430 -0.37230 -0.34455 -0.33705 -0.32371 -0.31582 -0.31053 -0.30835 -0.28082 -0.27584 -0.26784 -0.24947 -0.23919 -0.23872 -0.22993 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200 201 202 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85911 0.96284 0.91910 0.88611 1.34831 1.17546 0.11121 0.43244 0.31465 1.13249 0.85917 0.97834 0.83668 1.29080 1.08260 1.01924 0.39606 0.22299 0.34544 1.13249 0.85917 0.97841 0.83630 1.29317 1.08043 1.01895 0.39836 0.22069 0.34527 1.13230 0.85934 0.95186 0.86503 0.97995 1.27985 1.19472 0.14120 0.44634 0.35629 1.13250 0.85918 0.97619 0.84522 1.27325 1.05166 1.07105 0.40994 0.38672 0.22917 1.15922 0.83083 0.85417 0.60614 0.84040 1.05377 1.19342 0.09357 0.03821 0.38792 1.17416 0.81423 0.72741 0.62679 0.89036 0.88117 0.95208 0.13410 0.05734 0.25902 1.17416 0.81423 0.72746 0.62647 0.89116 0.88034 0.95200 0.13534 0.05644 0.25862 1.17444 0.81411 0.79921 0.17668 0.91448 0.86535 0.75473 0.12271 0.05821 0.14145 1.17444 0.81412 0.79914 0.17772 0.91353 0.86637 0.75480 0.12497 0.05880 0.14148 1.17431 0.81393 0.75695 0.35504 0.88293 0.93487 0.80582 -0.11797 -0.23051 0.13867 1.17430 0.81410 0.74513 0.68505 0.81726 1.00150 0.81901 0.06571 0.24953 0.09382 1.17436 0.81401 0.75550 0.53210 0.90631 0.93975 0.78673 0.10681 0.16110 0.21867 1.17436 0.81401 0.75549 0.53218 0.90623 0.94067 0.78583 0.10664 0.16547 0.21445 1.17441 0.81429 0.80965 0.10634 0.83646 0.80684 0.84714 0.04236 0.13568 0.09462 1.17438 0.81411 0.75719 0.50251 0.90106 0.94255 0.78172 0.05107 0.10197 0.20194 1.17438 0.81411 0.75719 0.50256 0.90102 0.94196 0.78226 0.05134 0.09727 0.20643 1.17439 0.81413 0.75789 0.51434 0.91830 0.92070 0.78297 0.16309 -0.03515 0.22268 0.51004 0.21196 0.51074 0.21734 0.51069 0.21747 0.51009 0.21214 0.51585 0.24510 0.51578 0.24481 0.51967 0.23660 0.51963 0.23647 0.52002 0.24382 0.52003 0.24380 0.51991 0.24198 0.2151 0.0302 -1.1531 1.1734 -64.7020 -111.8331 -106.4611 0.2056 -2.5678 0.4133 29.6301 -17.5010 -12.1290 0.2056 -2.5678 0.4133 90.0987 0.5036 8.2057 -68.3832 0.1000 25.3082 13.9563 -0.2130 -8.1687 -0.6429 -6511.0396 -936.4847 -343.1613 10.5068 -207.0739 2.9662 0.8984 34.2717 -0.1461 -1479.0329 -1366.3492 -196.1758 4.7393 -27.3252 -1.2721 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 0 238.13209999999987 AuxInfo=1/0/N:18,16,17,13,14,7,8,12,11,9,10,15,6,2,3,5,4,1/E:(2,3)(4,5)(6,7)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:29OO1O1OO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1;;s7;s2s6s7;s3s6s8;;s4s11;s11;s11;s1s4s5;s13;s14;s16s17;s7;s7;s8;s8;s12;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.899388 0.000000 2.900049 4.715045 0.000000 2.229213 4.418048 4.426380 0.000000 2.390022 3.636791 3.647279 2.357267 0.000000 1.420430 2.373005 2.373152 3.504658 2.682516 0.000000 3.719570 2.512009 3.692571 5.700295 4.294347 2.349591 0.000000 3.719561 3.692481 2.511958 5.702658 4.298209 2.349480 1.553473 0.000000 2.483454 1.244955 3.600274 4.381751 3.322006 1.422854 1.532112 2.471210 0.000000 2.483620 3.600177 1.244942 4.385906 3.327913 1.422802 2.471389 1.532189 2.420280 0.000000 4.654717 6.600205 6.618626 2.440620 4.284369 5.942399 8.092678 8.097979 6.746707 6.755821 0.000000 3.657427 5.509646 5.520358 1.526538 2.819572 4.780921 6.826009 6.829408 5.558705 5.564057 1.502603 0.000000 5.361233 7.667380 6.896312 3.283599 5.144051 6.663877 8.922463 8.712935 7.656534 7.270208 1.417714 2.534252 0.000000 5.354955 6.863664 7.677959 3.281157 5.133206 6.654005 8.693434 8.915259 7.248126 7.655796 1.417734 2.533751 2.446617 0.000000 1.452130 3.476283 3.484719 1.360427 1.238905 2.361516 4.450256 4.452850 3.235904 3.240445 3.683683 2.425732 4.512001 4.504142 0.000000 6.531317 8.793515 8.136781 4.508159 6.509720 7.888906 10.172985 9.991460 8.859142 8.530766 2.455558 3.832144 1.411897 2.825840 5.806276 0.000000 6.526100 8.101456 8.809674 4.506351 6.501123 7.880499 9.972437 10.168502 8.508210 8.861961 2.455621 3.831829 2.825969 1.411858 5.800130 2.449234 0.000000 7.043102 8.987548 9.014792 5.010110 7.092339 8.432787 10.651156 10.658835 9.241164 9.254589 2.836383 4.338986 2.447521 2.447432 6.354153 1.414516 1.414531 0.000000 4.409256 2.836407 4.404640 6.158485 4.438175 3.103710 1.102887 2.227388 2.152747 3.234871 8.457253 7.108131 9.365002 9.030708 4.855685 10.656570 10.363648 11.110922 0.000000 4.378625 2.853827 4.420334 6.461594 5.283236 3.090523 1.103299 2.228947 2.156126 3.240108 8.864786 7.677550 9.701817 9.378521 5.297895 10.894863 10.607607 11.310873 1.776517 0.000000 4.376963 4.418096 2.854342 6.463362 5.287326 3.088958 2.228806 1.103322 3.238179 2.156043 8.870869 7.681008 9.399670 9.695291 5.300019 10.628947 10.891459 11.320441 2.996645 2.414332 0.000000 4.410909 4.406762 2.835726 6.163919 4.446224 3.105040 2.227465 1.102873 3.236462 2.152962 8.467280 7.115413 9.055819 9.362380 4.861448 10.388729 10.657246 11.124406 2.410783 2.995496 1.776519 0.000000 3.967554 5.989985 5.241581 2.126449 2.754183 4.933235 6.939806 6.738042 5.839353 5.457340 2.185080 1.103486 2.711874 3.429376 2.660648 4.103516 4.609786 4.878542 7.181801 7.874188 7.595874 6.879485 0.000000 3.964621 5.226443 5.990835 2.126634 2.741441 4.926552 6.725315 6.932868 5.445285 5.835387 2.184898 1.103485 3.428958 2.711616 2.653869 4.609144 4.103026 4.877902 6.861985 7.583422 7.867496 7.177585 1.800704 0.000000 5.256834 7.771139 6.337118 3.371737 4.961439 6.465356 8.727165 8.336850 7.585314 6.866579 2.179378 2.741353 1.096596 3.440203 4.413974 2.177691 3.922557 3.441151 9.182367 9.551322 8.991677 8.603317 2.502980 3.753565 0.000000 5.245346 6.296415 7.771251 3.367412 4.941356 6.447163 8.306340 8.708409 6.835438 7.574370 2.179366 2.740462 3.440186 1.096608 4.399593 3.922439 2.177634 3.441078 8.566854 8.959293 9.532829 9.167573 3.753832 2.502955 4.345757 0.000000 7.236381 9.660472 8.561634 5.321391 7.271356 8.572092 10.889955 10.582831 9.634691 9.085472 3.446698 4.709346 2.176681 3.921113 6.572920 1.095274 3.442187 2.179948 11.412698 11.614484 11.162874 10.957228 4.805609 5.560321 2.506609 5.017712 0.000000 7.227958 8.518648 9.671789 5.318623 7.257656 8.558294 10.555462 10.878008 9.055755 9.631749 3.446759 4.708870 3.921232 2.176679 6.563233 3.442186 1.095263 2.179970 10.923280 11.132379 11.603324 11.405778 5.560998 4.805147 5.017819 2.506586 4.347905 0.000000 8.044454 9.973349 10.002646 6.066981 8.182396 9.447603 11.674310 11.682595 10.252878 10.267320 3.932055 5.434658 3.440356 3.440313 7.419039 2.180046 2.180107 1.095673 12.158438 12.301209 12.311700 12.172813 5.954548 5.953866 4.346148 4.346137 2.511335 2.511446 0.000000 1.1782941 0.1595825 0.1490913 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 44367 LenC2= 7126 LenP2D= 23092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.13D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -893.127856564448 -892.016477782979 1.111378781469 -892.975651037133 -0.959173254154 -893.580189081330 -0.604538044197 -893.589631538561 -0.009442457231 -893.595709435691 -0.006077897130 -893.596622994459 -0.000913558768 -893.596811376999 -0.000188382541 -893.596893639741 -0.000082262742 -893.596899165863 -0.000005526122 -893.597052064709 -0.000152898846 -893.597051273419 0.000000791289 -893.597052656599 -0.000001383180 -893.597052667818 -0.000000011219 -893.597052713220 -0.000000045402 -893.597052714392 -0.000000001171 -893.597052714468 -0.000000000076 -893.597052714531 -0.000000000063 -893.597052714523 0.000000000009 -893.597052715 19 8.909991955656e+02 -4.586553753086e+03 1.553735517244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.46266627e-02 1.18639995e-02 -4.53672814e-01 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.012768006 -0.001369748 0.045477621 -0.024689352 0.036960146 0.006917779 -0.023965575 -0.037373309 0.006791701 0.025071691 -0.001089331 0.037491413 0.013116317 0.000820417 -0.030157156 -0.028981438 0.000141790 0.004107384 0.012080933 -0.006083389 -0.001058065 0.012049077 0.006286638 -0.000832915 0.036556730 0.021375722 -0.011692424 0.036338671 -0.020966790 -0.011636819 0.022295585 0.000159331 -0.007282806 -0.023856195 0.000853097 -0.025990190 -0.003201420 -0.012702324 0.000696430 -0.003345979 0.012701153 0.001505037 -0.026167860 0.000399640 -0.016418046 -0.005152500 -0.011441782 0.002185137 -0.005015355 0.011277222 0.002772896 -0.011404136 -0.000140152 0.005093444 0.000812849 0.006619049 -0.002478364 0.002782241 0.006650495 0.001266937 0.002836046 -0.006578032 0.001214382 0.000921147 -0.006613844 -0.002528481 0.003473143 -0.004012399 -0.003551173 0.003455536 0.004184859 -0.003257710 0.004463064 -0.004765163 -0.002000021 0.004449358 0.004852259 -0.001701393 -0.003008729 -0.005567134 0.001086046 -0.003029363 0.005500476 0.001431318 -0.006116482 -0.000078898 0.002548042 0.045477621 0.014592781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -893.620804747249 -893.621011860823 -0.000207113574 -893.621008783151 0.000003077673 -893.621013080967 -0.000004297816 -893.621114110093 -0.000101029126 -893.621114175852 -0.000000065759 -893.621114442053 -0.000000266201 -893.621114520392 -0.000000078339 -893.621114570627 -0.000000050235 -893.621114572830 -0.000000002204 -893.621114572858 -0.000000000027 -893.621114572885 -0.000000000027 -893.621114573 12 8.896076175138e+02 -4.539411767097e+03 1.531359707351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13264 0.85892 0.97576 0.93982 0.86242 1.34819 1.12816 0.13993 0.45174 0.33162 1.13255 0.85912 0.98165 0.84763 1.27120 1.08397 1.01490 0.39118 0.24249 0.35476 1.13255 0.85912 0.98167 0.84756 1.27336 1.08023 1.01646 0.39307 0.23944 0.35583 1.13245 0.85920 0.96059 0.88769 0.97050 1.26908 1.16609 0.15938 0.45088 0.37053 1.13256 0.85912 0.97994 0.85102 1.25421 1.05683 1.06445 0.40592 0.39147 0.24089 1.15941 0.83077 0.85056 0.68162 0.81975 1.01619 1.16918 0.11464 0.08415 0.40844 1.17422 0.81425 0.72593 0.65173 0.87546 0.86919 0.94905 0.12814 0.06463 0.24696 1.17422 0.81425 0.72594 0.65170 0.87618 0.86774 0.94974 0.12901 0.06297 0.24778 1.17459 0.81413 0.80056 0.22097 0.89653 0.84120 0.73005 0.10609 0.04807 0.15335 1.17459 0.81413 0.80055 0.22104 0.89566 0.84269 0.72946 0.10671 0.04784 0.15327 1.17436 0.81400 0.75550 0.38410 0.87056 0.92220 0.80572 -0.09901 -0.23347 0.12684 1.17444 0.81404 0.74754 0.72035 0.79308 0.99647 0.79354 0.07489 0.25394 0.09748 1.17442 0.81405 0.75572 0.55239 0.89148 0.92989 0.78257 0.10426 0.15420 0.21579 1.17442 0.81405 0.75571 0.55262 0.89162 0.93040 0.78191 0.10521 0.15606 0.21263 1.17456 0.81426 0.81360 0.13402 0.82424 0.78313 0.83320 0.03537 0.14471 0.08607 1.17442 0.81415 0.75682 0.51797 0.88676 0.93465 0.78260 0.06051 0.09501 0.19850 1.17442 0.81415 0.75683 0.51793 0.88658 0.93437 0.78306 0.05931 0.09320 0.20153 1.17444 0.81416 0.75815 0.53241 0.90479 0.91086 0.78081 0.16201 -0.03316 0.22148 0.50603 0.22328 0.50626 0.22420 0.50625 0.22418 0.50604 0.22336 0.51165 0.24292 0.51158 0.24281 0.51497 0.24808 0.51495 0.24805 0.51537 0.25230 0.51537 0.25229 0.51532 0.25088 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 O O O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.169208 -0.179456 -0.179304 -0.226386 -0.236404 -0.134726 -0.499558 -0.499523 0.214454 0.214048 0.479194 -0.465768 -0.374757 -0.374642 0.356849 -0.221377 -0.221373 -0.225954 0.270697 0.269539 0.269567 0.270603 0.245430 0.245616 0.236960 0.236991 0.232338 0.232349 0.233802 0.00000 -6.51505233e-02 1.65037762e-02 -4.16322256e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1656 0.0419 -1.0582 1.0719 -59.9156 -111.5414 -106.3021 0.2503 -1.7725 -0.0832 32.6708 -18.9550 -13.7158 0.2503 -1.7725 -0.0832 101.5446 0.4620 14.2786 -66.9040 0.2890 36.1113 11.4166 -0.3557 -3.3160 -1.6999 -6556.3529 -975.3417 -370.2026 7.0811 -217.3750 -0.0682 -8.1864 56.2047 -5.4441 -1491.9693 -1398.0964 -202.5519 -1.9158 -13.3640 -2.3835 0 -893.6211146 8.612E-9 1.062E-4 24.2899347,-14.0926101,-10.1973246,0.1861068,-1.3178248,-0.0618802 C01 [X(C12H11N1O5)] -0.0651505 0.0165038 -0.4163223 @ -0.000190439 0.000028546 0.000017136 -0.000201207 0.000365484 0.000072466 -0.000201116 -0.000369343 0.000043135 -0.000020081 0.000020441 -0.000099073 0.000129052 0.000052661 -0.000328431 -0.000099467 0.000014206 0.000038204 0.000140514 -0.000008307 0.000115526 0.000135068 0.000004097 0.000099925 0.000140770 -0.000153639 -0.000187005 0.000145874 0.000157449 -0.000140687 0.000093886 0.000000019 -0.000041861 0.000147790 0.000014589 0.000148494 -0.000030583 -0.000047391 0.000021315 -0.000030472 0.000049151 0.000031940 -0.000029239 -0.000121326 0.000365041 -0.000023705 -0.000032095 0.000000671 -0.000018165 0.000035798 -0.000002119 -0.000031924 -0.000001346 0.000026241 -0.000037884 0.000019154 -0.000037618 -0.000002528 0.000015851 -0.000020880 -0.000007760 -0.000013002 -0.000019007 -0.000030899 -0.000022351 -0.000037006 0.000005732 -0.000022145 -0.000021121 0.000006440 0.000010441 -0.000037388 0.000024899 -0.000018975 -0.000009080 0.000024735 0.000019073 -0.000011944 -0.000008136 -0.000022851 0.000002266 -0.000007991 0.000024631 0.000000213 -0.000023163 0.000001181 0.000010649 238.13209999999987 AuxInfo=1/0/N:18,16,17,13,14,7,8,12,11,9,10,15,6,2,3,5,4,1/E:(2,3)(4,5)(6,7)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:29OO1O1OO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1;;s7;s2s6s7;s3s6s8;;s4s11;s11;s11;s1s4s5;s13;s14;s16s17;s7;s7;s8;s8;s12;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000083172 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H11NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.13209999999987 0 1 AuxInfo=1/0/N:18,16,17,13,14,7,8,12,11,9,10,15,6,2,3,5,4,1/E:(2,3)(4,5)(6,7)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:29OO1O1OO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1;;s7;s2s6s7;s3s6s8;;s4s11;s11;s11;s1s4s5;s13;s14;s16s17;s7;s7;s8;s8;s12;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1289.inp" -scrdir="/scratch/" chk=000083172-Freq.chk nprocshared=4 mem=7GB #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 000083172 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000368 0.000106 0.067395 0.030452 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.959157e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1224.8233827526 202 476 202 65 65 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 29 29 29 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 0 238.13209999999987 AuxInfo=1/0/N:18,16,17,13,14,7,8,12,11,9,10,15,6,2,3,5,4,1/E:(2,3)(4,5)(6,7)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:29OO1O1OO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1;;s7;s2s6s7;s3s6s8;;s4s11;s11;s11;s1s4s5;s13;s14;s16s17;s7;s7;s8;s8;s12;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.899387 0.000000 2.900048 4.715044 0.000000 2.229213 4.418048 4.426380 0.000000 2.390022 3.636791 3.647279 2.357267 0.000000 1.420430 2.373005 2.373152 3.504659 2.682516 0.000000 3.719570 2.512009 3.692571 5.700295 4.294347 2.349590 0.000000 3.719561 3.692481 2.511958 5.702658 4.298209 2.349480 1.553473 0.000000 2.483454 1.244955 3.600274 4.381751 3.322006 1.422854 1.532112 2.471210 0.000000 2.483620 3.600177 1.244942 4.385906 3.327912 1.422801 2.471389 1.532189 2.420279 0.000000 4.654717 6.600204 6.618626 2.440619 4.284369 5.942398 8.092677 8.097979 6.746706 6.755820 0.000000 3.657427 5.509646 5.520358 1.526538 2.819572 4.780921 6.826009 6.829408 5.558705 5.564057 1.502604 0.000000 5.361233 7.667380 6.896312 3.283599 5.144051 6.663877 8.922463 8.712935 7.656534 7.270208 1.417714 2.534253 0.000000 5.354955 6.863663 7.677959 3.281157 5.133206 6.654005 8.693434 8.915259 7.248126 7.655796 1.417734 2.533751 2.446617 0.000000 1.452129 3.476282 3.484718 1.360427 1.238906 2.361516 4.450256 4.452850 3.235903 3.240445 3.683683 2.425732 4.512001 4.504143 0.000000 6.531317 8.793514 8.136781 4.508159 6.509720 7.888906 10.172985 9.991460 8.859141 8.530765 2.455558 3.832144 1.411897 2.825840 5.806276 0.000000 6.526100 8.101456 8.809674 4.506351 6.501124 7.880500 9.972437 10.168502 8.508210 8.861960 2.455621 3.831830 2.825968 1.411858 5.800130 2.449234 0.000000 7.043101 8.987547 9.014792 5.010110 7.092339 8.432787 10.651155 10.658835 9.241163 9.254588 2.836382 4.338985 2.447520 2.447432 6.354153 1.414516 1.414531 0.000000 4.409257 2.836408 4.404640 6.158485 4.438176 3.103710 1.102887 2.227388 2.152748 3.234871 8.457253 7.108131 9.365003 9.030708 4.855685 10.656571 10.363648 11.110922 0.000000 4.378625 2.853827 4.420333 6.461594 5.283236 3.090523 1.103299 2.228947 2.156126 3.240107 8.864786 7.677550 9.701816 9.378521 5.297895 10.894862 10.607607 11.310872 1.776517 0.000000 4.376964 4.418096 2.854342 6.463363 5.287326 3.088958 2.228807 1.103323 3.238180 2.156044 8.870869 7.681009 9.399671 9.695291 5.300019 10.628947 10.891460 11.320440 2.996646 2.414332 0.000000 4.410909 4.406761 2.835727 6.163919 4.446224 3.105040 2.227465 1.102873 3.236462 2.152962 8.467280 7.115413 9.055820 9.362380 4.861448 10.388729 10.657246 11.124406 2.410782 2.995495 1.776520 0.000000 3.967553 5.989985 5.241580 2.126448 2.754183 4.933235 6.939806 6.738042 5.839353 5.457340 2.185080 1.103485 2.711874 3.429376 2.660648 4.103515 4.609786 4.878542 7.181801 7.874188 7.595874 6.879485 0.000000 3.964621 5.226442 5.990835 2.126634 2.741441 4.926551 6.725315 6.932868 5.445285 5.835387 2.184898 1.103485 3.428958 2.711616 2.653869 4.609144 4.103026 4.877901 6.861985 7.583422 7.867496 7.177585 1.800704 0.000000 5.256833 7.771138 6.337118 3.371736 4.961438 6.465356 8.727164 8.336850 7.585314 6.866579 2.179378 2.741353 1.096597 3.440203 4.413974 2.177692 3.922557 3.441151 9.182367 9.551321 8.991677 8.603316 2.502979 3.753565 0.000000 5.245346 6.296414 7.771250 3.367413 4.941356 6.447163 8.306340 8.708409 6.835437 7.574370 2.179366 2.740462 3.440186 1.096608 4.399593 3.922439 2.177635 3.441078 8.566854 8.959292 9.532830 9.167573 3.753832 2.502955 4.345757 0.000000 7.236381 9.660471 8.561634 5.321391 7.271357 8.572092 10.889955 10.582831 9.634691 9.085472 3.446699 4.709346 2.176681 3.921114 6.572921 1.095274 3.442187 2.179947 11.412699 11.614484 11.162875 10.957228 4.805610 5.560321 2.506610 5.017713 0.000000 7.227958 8.518647 9.671788 5.318623 7.257656 8.558294 10.555461 10.878008 9.055755 9.631749 3.446759 4.708869 3.921231 2.176679 6.563233 3.442186 1.095263 2.179970 10.923280 11.132378 11.603324 11.405778 5.560998 4.805147 5.017819 2.506587 4.347905 0.000000 8.044454 9.973348 10.002646 6.066981 8.182397 9.447603 11.674310 11.682595 10.252878 10.267320 3.932055 5.434658 3.440355 3.440313 7.419039 2.180045 2.180107 1.095673 12.158438 12.301209 12.311700 12.172813 5.954548 5.953866 4.346148 4.346137 2.511335 2.511446 0.000000 C12H11NO5 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 0 238.13209999999987 AuxInfo=1/0/N:18,16,17,13,14,7,8,12,11,9,10,15,6,2,3,5,4,1/E:(2,3)(4,5)(6,7)(10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:29OO1O1OO1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1;;s7;s2s6s7;s3s6s8;;s4s11;s11;s11;s1s4s5;s13;s14;s16s17;s7;s7;s8;s8;s12;s12;s13;s14;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1782943 0.1595825 0.1490913 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= 44367 LenC2= 7126 LenP2D= 23092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.13D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -893.169674370625 -891.943894358887 1.225780011739 -892.907690722635 -0.963796363748 -893.595744891918 -0.688054169284 -893.607858468501 -0.012113576583 -893.618631497910 -0.010773029409 -893.620551490312 -0.001919992402 -893.620907379282 -0.000355888969 -893.620997857021 -0.000090477740 -893.621007200955 -0.000009343934 -893.621114825016 -0.000107624061 -893.621113191528 0.000001633488 -893.621115504555 -0.000002313027 -893.621115458675 0.000000045879 -893.621115522805 -0.000000064130 -893.621115525896 -0.000000003090 -893.621115526079 -0.000000000183 -893.621115526105 -0.000000000026 -893.621115526104 0.000000000001 -893.621115526 19 8.896075977638e+02 -4.539411824215e+03 1.531359728172e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388157. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.89D-15 1.11D-09 XBig12= 3.14D+02 9.66D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.89D-15 1.11D-09 XBig12= 1.22D+02 2.81D+00. 87 vectors produced by pass 2 Test12= 9.89D-15 1.11D-09 XBig12= 6.97D-01 1.26D-01. 87 vectors produced by pass 3 Test12= 9.89D-15 1.11D-09 XBig12= 5.54D-04 3.31D-03. 74 vectors produced by pass 4 Test12= 9.89D-15 1.11D-09 XBig12= 1.73D-07 5.56D-05. 15 vectors produced by pass 5 Test12= 9.89D-15 1.11D-09 XBig12= 1.20D-11 4.37D-07. 3 vectors produced by pass 6 Test12= 9.89D-15 1.11D-09 XBig12= 2.00D-15 4.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 440 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.766 0.072 152.815 -20.799 0.052 93.202 308.481 0.307 330.621 -56.908 0.253 175.715 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1496.700S 2017-06-12T15:09:36.000+02:00 -18.86642 -18.83382 -18.79086 -18.77541 -18.77538 -14.11414 -10.08942 -10.03859 -10.03857 -9.97944 -9.94194 -9.94187 -9.93189 -9.92164 -9.92161 -9.92122 -9.91973 -9.91969 -1.08284 -1.02412 -0.98091 -0.97716 -0.96893 -0.86432 -0.79422 -0.74334 -0.72140 -0.68884 -0.65871 -0.65599 -0.60157 -0.59054 -0.56160 -0.54201 -0.51433 -0.48647 -0.47675 -0.46204 -0.45835 -0.44332 -0.42819 -0.42719 -0.41952 -0.41189 -0.40287 -0.39060 -0.39026 -0.38798 -0.37493 -0.37478 -0.37408 -0.36440 -0.34349 -0.33412 -0.32043 -0.31689 -0.31410 -0.29922 -0.28184 -0.27196 -0.25935 -0.25123 -0.24017 -0.23974 -0.22695 -0.08089 -0.06844 -0.05314 -0.04550 -0.03397 -0.02193 0.04083 0.06879 0.07322 0.08208 0.08558 0.08675 0.10442 0.11284 0.12170 0.12597 0.12817 0.13568 0.13972 0.14074 0.14939 0.15001 0.17535 0.18265 0.19407 0.20889 0.21190 0.21316 0.23011 0.23028 0.23276 0.24384 0.24563 0.25373 0.27101 0.27294 0.27752 0.28694 0.30410 0.30975 0.32211 0.32383 0.32709 0.33133 0.33570 0.34315 0.34801 0.35595 0.35744 0.37125 0.37142 0.38046 0.38201 0.38966 0.39480 0.41207 0.41899 0.42187 0.44625 0.45553 0.47098 0.47388 0.47909 0.49639 0.49927 0.53997 0.54078 0.56376 0.57775 0.59552 0.60308 0.60992 0.61444 0.64187 0.64272 0.66711 0.66967 0.67736 0.70401 0.71973 0.73960 0.74094 0.76710 0.77802 0.82796 0.82895 0.84335 0.84857 0.87176 0.88163 0.89505 0.90351 0.90404 0.91896 0.92600 0.93994 0.96038 0.97428 0.98816 0.98966 1.02004 1.03481 1.08512 1.09244 1.10011 1.15363 1.15574 1.19650 1.26493 1.28973 1.30818 1.35938 1.38576 1.48185 1.60115 1.64741 1.66159 1.67852 1.72243 22.29053 22.31258 22.33508 22.42412 22.50253 22.53895 22.54804 22.57781 22.62551 22.64195 22.65422 22.76260 31.40393 41.46465 41.48318 41.49909 41.51779 41.52279 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 O O O O O N C C C C C C C C C C C C H H H H H H H H H H H -0.169198 -0.179456 -0.179293 -0.226388 -0.236397 -0.134726 -0.499535 -0.499542 0.214469 0.214022 0.479169 -0.465760 -0.374769 -0.374603 0.356834 -0.221371 -0.221380 -0.225955 0.270688 0.269530 0.269570 0.270610 0.245429 0.245616 0.236968 0.236979 0.232332 0.232356 0.233803 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 18 O O O O O N C C C C C C C C C C C C -0.169198 -0.179456 -0.179293 -0.226388 -0.236397 -0.134726 0.040683 0.040638 0.214469 0.214022 0.479169 0.025285 -0.137801 -0.137624 0.356834 0.010961 0.010975 0.007848 0.00000 6.14973297e-02 7.13851488e-03 4.17166614e-01 2.10765827e+02 7.17906940e-02 1.52814507e+02 -2.07993168e+01 5.15348456e-02 9.32023256e+01 -9.2505 -2.9863 -0.0008 -0.0005 0.0006 4.0451 8.1630 17.9079 30.8369 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 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|A|A|A -4.5168 16.5220 30.8287 45.1586 63.0473 77.1609 83.9395 106.6783 127.5623 181.4333 211.2721 294.2041 308.9566 321.6922 341.8177 402.5530 409.4700 502.1030 533.9626 546.6850 548.8954 564.4967 587.0310 617.3325 632.4281 661.1085 672.5103 699.7787 714.8783 766.0529 804.8283 818.5459 852.0370 853.6695 901.5254 933.8293 945.4848 979.2331 991.1422 996.3819 1000.6499 1006.0744 1016.9876 1027.4377 1038.2397 1090.4858 1123.7715 1148.0949 1165.5644 1175.1331 1189.6459 1192.8493 1210.2531 1232.0700 1234.8379 1293.8693 1295.9703 1327.7218 1351.6051 1388.7191 1437.3020 1442.5719 1452.7923 1466.9210 1488.9451 1597.6791 1618.2530 1667.9872 1682.5136 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