Gaussian 09 GINC-KIMIK2019 CBGUSER 000079771 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 260.1607999999998 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,17,18,19,20,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10s13;s11;s12s15;s1s5s9;s2s6s10;s3s5s11;s4s6s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16434.inp" -scrdir="/scratch/" chk=000079771.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 000079771 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 19 20 17 19 25 18 20 26 8 9 11 10 12 13 17 14 18 15 19 16 20 14 21 22 16 23 24 1.2269 1.227 1.2269 1.2269 1.3899 1.3898 1.0164 1.3898 1.3898 1.0164 1.4176 1.4061 1.4061 1.4062 1.406 1.3981 1.4795 1.398 1.4796 1.398 1.4795 1.3979 1.4795 1.3913 1.0866 1.0866 1.3913 1.0866 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 19 18 18 20 8 8 9 7 7 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 14 10 10 13 11 11 16 12 12 15 1 1 5 2 2 6 3 3 5 4 4 6 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 19 25 25 20 26 26 9 11 11 10 12 12 13 17 17 14 18 18 15 19 19 16 20 20 14 21 21 13 22 22 16 23 23 15 24 24 5 9 9 6 10 10 5 11 11 6 12 12 127.4285 116.2792 116.2923 127.4249 116.283 116.2922 119.0646 119.0565 121.8789 119.0545 119.063 121.8825 121.0736 119.7228 119.2036 121.0791 119.713 119.2079 121.0772 119.7189 119.2039 121.0767 119.7173 119.206 119.8659 121.3684 118.7657 119.8623 121.3719 118.7657 119.8582 121.3719 118.7699 119.8685 121.3699 118.7616 123.2584 121.119 115.6226 123.2626 121.1089 115.6285 123.2566 121.1151 115.6283 123.251 121.1151 115.6338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 19 19 25 25 17 17 25 25 20 20 26 26 18 18 26 26 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 17 17 7 7 13 13 8 8 18 18 8 8 14 14 7 7 19 19 7 7 15 15 8 8 20 20 8 8 16 16 9 9 21 21 11 11 23 23 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 14 14 14 14 16 16 16 16 1 9 1 9 3 11 3 11 2 10 2 10 4 12 4 12 10 12 10 12 13 17 13 17 15 19 15 19 14 18 14 18 16 20 16 20 14 21 14 21 1 5 1 5 13 22 13 22 2 6 2 6 16 23 16 23 3 5 3 5 15 24 15 24 4 6 4 6 10 22 10 22 12 24 12 24 -179.9492 0.0215 0.0186 179.9892 179.9388 -0.0215 -0.0289 -179.9893 179.973 0.006 -0.0185 -179.9856 179.9896 -0.0018 -0.0189 179.9897 -0.0093 179.9953 179.9953 0.0 0.0095 179.9955 -179.9953 -0.0093 0.0048 -179.9955 -179.9904 0.0093 0.0047 179.9955 179.9999 -0.0093 0.0 -179.9911 -179.9952 0.0137 -0.0048 179.9953 -179.9909 0.0092 179.9664 -0.005 -0.0474 179.9813 0.0 179.9952 -179.9908 0.0044 -179.9682 -0.0004 0.0228 179.9905 -0.0096 -180.0 179.9908 0.0004 -179.9562 0.0051 0.0434 -179.9952 -0.0047 -179.9938 179.9864 -0.0027 -179.9997 -0.0081 0.009 -179.9994 0.0 -179.9954 179.9999 0.0045 0.0095 179.9988 -179.9999 -0.0105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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 26 26 26 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= 8778 NPrTT= 46798 LenC2= 7885 LenP2D= 26985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.91D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01325 0.01343 0.01357 0.01373 0.01527 0.01546 0.01570 0.01647 0.01743 0.01783 0.01784 0.01797 0.01826 0.01827 0.01916 0.01964 0.02059 0.02120 0.02138 0.02146 0.02148 0.02169 0.02170 0.14379 0.16000 0.16000 0.16000 0.16000 0.16000 0.22482 0.22702 0.23290 0.23420 0.24043 0.24500 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25923 0.33319 0.33375 0.33418 0.34624 0.34940 0.35210 0.35210 0.35210 0.35418 0.37520 0.41009 0.41610 0.43155 0.44667 0.44917 0.44955 0.45167 0.45292 0.46128 0.46222 0.46277 0.46528 0.46973 0.46988 0.49544 0.82475 0.92364 0.92391 0.92391 RFO step: Lambda=-3.59720273D-05 EMin= 1.32525023D-02 1 2 3 0.00160053 0.00000262 0.00000000 0.00000248 0.00000034 0.00000034 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.38359 2.38361 2.38360 2.38360 2.67119 2.67115 1.94226 2.67114 2.67116 1.94226 2.72021 2.70916 2.70916 2.70917 2.70915 2.65360 2.82420 2.65359 2.82421 2.65360 2.82422 2.65361 2.82421 2.68530 2.06871 2.06871 2.68530 2.06871 2.06871 2.23512 2.02402 2.02405 2.23511 2.02404 2.02403 2.08103 2.08102 2.12113 2.08102 2.08103 2.12114 2.10177 2.09426 2.08716 2.10178 2.09424 2.08717 2.10177 2.09426 2.08715 2.10177 2.09426 2.08716 2.10039 2.07070 2.11210 2.10039 2.07070 2.11210 2.10039 2.07070 2.11210 2.10039 2.07070 2.11209 2.10669 2.16569 2.01080 2.10671 2.16566 2.01082 2.10671 2.16567 2.01080 2.10671 2.16568 2.01080 -3.14132 0.00042 -0.00006 -3.14150 3.14134 -0.00042 0.00008 3.14150 -3.14156 -0.00008 0.00007 3.14156 -3.14155 0.00001 0.00000 3.14156 0.00001 -3.14157 -3.14158 0.00003 0.00001 -3.14158 -3.14159 0.00001 -0.00003 3.14158 3.14156 -0.00001 -0.00001 3.14156 3.14156 -0.00006 -0.00002 3.14156 3.14159 -0.00001 -0.00001 3.14159 3.14158 -0.00001 3.14156 -0.00019 -0.00003 3.14141 0.00001 -3.14158 -3.14156 0.00004 3.14158 0.00010 -0.00004 -3.14152 0.00003 -3.14158 -3.14159 -0.00001 -3.14158 0.00019 0.00003 -3.14138 0.00002 3.14158 -3.14157 0.00000 -3.14159 0.00003 -0.00001 -3.14157 0.00000 3.14159 3.14159 -0.00001 -0.00002 -3.14158 3.14159 0.00003 0.00113 0.00112 0.00112 0.00112 -0.00035 -0.00035 -0.00025 -0.00034 -0.00035 -0.00025 -0.00089 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00125 -0.00003 -0.00125 -0.00003 -0.00125 -0.00004 -0.00125 -0.00085 -0.00017 -0.00017 -0.00085 -0.00017 -0.00017 -0.00031 0.00016 0.00016 -0.00031 0.00016 0.00016 0.00002 0.00003 -0.00005 0.00003 0.00002 -0.00005 -0.00004 -0.00012 0.00017 -0.00004 -0.00012 0.00016 -0.00004 -0.00012 0.00017 -0.00004 -0.00012 0.00016 0.00002 -0.00041 0.00040 0.00002 -0.00042 0.00040 0.00002 -0.00041 0.00040 0.00002 -0.00042 0.00040 -0.00053 0.00023 0.00031 -0.00053 0.00023 0.00030 -0.00053 0.00023 0.00031 -0.00053 0.00023 0.00030 0.00000 -0.00001 0.00000 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 0.00000 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 0.00000 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 0.00180 0.00179 0.00180 0.00179 0.00114 0.00115 0.00028 0.00115 0.00115 0.00028 -0.00171 0.00127 0.00127 0.00126 0.00128 -0.00027 -0.00228 -0.00027 -0.00229 -0.00027 -0.00229 -0.00027 -0.00229 -0.00026 0.00061 0.00061 -0.00026 0.00061 0.00061 0.00058 -0.00028 -0.00029 0.00058 -0.00029 -0.00029 -0.00054 -0.00054 0.00108 -0.00053 -0.00054 0.00108 0.00108 -0.00069 -0.00039 0.00108 -0.00068 -0.00040 0.00108 -0.00069 -0.00039 0.00108 -0.00069 -0.00039 -0.00054 -0.00153 0.00207 -0.00054 -0.00153 0.00207 -0.00054 -0.00153 0.00207 -0.00054 -0.00153 0.00208 -0.00065 0.00079 -0.00014 -0.00065 0.00080 -0.00014 -0.00065 0.00079 -0.00014 -0.00065 0.00079 -0.00014 -0.00006 -0.00003 -0.00003 0.00000 0.00007 0.00004 0.00004 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00007 0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00005 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00005 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00036 0.00035 0.00035 0.00035 -0.00157 -0.00156 -0.00076 -0.00155 -0.00156 -0.00076 -0.00072 -0.00074 -0.00075 -0.00075 -0.00075 0.00019 -0.00223 0.00019 -0.00224 0.00018 -0.00224 0.00018 -0.00224 -0.00163 -0.00096 -0.00096 -0.00163 -0.00096 -0.00096 -0.00214 0.00107 0.00107 -0.00214 0.00107 0.00107 0.00056 0.00056 -0.00112 0.00056 0.00056 -0.00112 -0.00113 0.00012 0.00101 -0.00113 0.00013 0.00101 -0.00113 0.00012 0.00101 -0.00113 0.00012 0.00101 0.00057 -0.00212 0.00155 0.00057 -0.00212 0.00155 0.00057 -0.00212 0.00155 0.00058 -0.00213 0.00155 -0.00227 0.00076 0.00151 -0.00228 0.00077 0.00150 -0.00228 0.00077 0.00151 -0.00228 0.00077 0.00151 0.00006 -0.00042 0.00021 -0.00026 -0.00011 0.00042 -0.00026 0.00027 -0.00022 0.00015 -0.00024 0.00013 -0.00011 -0.00002 -0.00009 0.00001 -0.00004 -0.00006 -0.00001 -0.00003 0.00001 -0.00002 -0.00002 -0.00005 0.00005 0.00002 0.00009 0.00005 0.00004 0.00007 0.00006 0.00009 0.00002 0.00007 0.00000 0.00005 0.00002 -0.00001 0.00005 0.00002 -0.00028 0.00021 -0.00031 0.00018 -0.00002 -0.00002 -0.00004 -0.00005 0.00020 -0.00018 0.00022 -0.00015 -0.00007 -0.00002 -0.00004 0.00001 0.00034 -0.00021 0.00031 -0.00024 -0.00003 0.00003 -0.00009 -0.00002 0.00001 -0.00009 0.00006 -0.00004 -0.00001 -0.00001 0.00001 0.00002 0.00006 -0.00001 0.00001 -0.00005 0.00216 0.00214 0.00215 0.00215 -0.00043 -0.00041 -0.00048 -0.00040 -0.00041 -0.00048 -0.00244 0.00053 0.00052 0.00051 0.00053 -0.00009 -0.00452 -0.00008 -0.00453 -0.00009 -0.00453 -0.00009 -0.00453 -0.00189 -0.00034 -0.00034 -0.00189 -0.00034 -0.00034 -0.00156 0.00079 0.00077 -0.00156 0.00078 0.00078 0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00004 -0.00005 -0.00057 0.00062 -0.00005 -0.00056 0.00061 -0.00005 -0.00057 0.00062 -0.00005 -0.00057 0.00062 0.00003 -0.00365 0.00362 0.00003 -0.00366 0.00362 0.00003 -0.00365 0.00362 0.00003 -0.00366 0.00363 -0.00292 0.00155 0.00137 -0.00293 0.00157 0.00136 -0.00294 0.00156 0.00137 -0.00293 0.00156 0.00137 -0.00001 -0.00045 0.00018 -0.00026 -0.00004 0.00045 -0.00023 0.00027 -0.00019 0.00015 -0.00022 0.00011 -0.00010 -0.00001 -0.00006 0.00003 -0.00002 -0.00006 0.00001 -0.00003 -0.00001 -0.00001 -0.00004 -0.00004 0.00005 0.00002 0.00007 0.00005 0.00004 0.00008 0.00007 0.00012 0.00002 0.00006 -0.00002 0.00003 0.00003 0.00000 0.00003 0.00000 -0.00025 0.00021 -0.00025 0.00021 -0.00002 -0.00001 -0.00006 -0.00006 0.00015 -0.00020 0.00020 -0.00015 -0.00005 -0.00002 -0.00003 0.00000 0.00029 -0.00023 0.00026 -0.00025 -0.00003 0.00002 -0.00007 -0.00002 0.00001 -0.00008 0.00005 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00000 0.00001 -0.00003 2.38574 2.38575 2.38575 2.38575 2.67076 2.67074 1.94178 2.67074 2.67075 1.94178 2.71777 2.70968 2.70968 2.70968 2.70968 2.65351 2.81969 2.65351 2.81968 2.65351 2.81969 2.65352 2.81969 2.68341 2.06837 2.06837 2.68341 2.06837 2.06837 2.23355 2.02481 2.02482 2.23355 2.02482 2.02481 2.08104 2.08105 2.12109 2.08105 2.08105 2.12109 2.10172 2.09369 2.08778 2.10172 2.09369 2.08778 2.10172 2.09369 2.08778 2.10172 2.09369 2.08778 2.10042 2.06705 2.11572 2.10042 2.06704 2.11572 2.10042 2.06704 2.11572 2.10042 2.06704 2.11572 2.10377 2.16724 2.01217 2.10377 2.16723 2.01218 2.10378 2.16723 2.01217 2.10377 2.16724 2.01217 -3.14133 -0.00002 0.00012 3.14143 3.14130 0.00003 -0.00015 -3.14142 3.14144 0.00007 -0.00015 -3.14151 3.14154 0.00000 -0.00007 3.14159 -0.00002 3.14156 -3.14158 0.00000 -0.00001 -3.14159 3.14156 -0.00003 0.00001 -3.14158 -3.14155 0.00004 0.00002 -3.14155 -3.14155 0.00006 0.00000 -3.14156 3.14158 0.00002 0.00002 -3.14159 -3.14158 0.00000 3.14131 0.00002 -0.00027 -3.14157 -0.00001 3.14159 3.14156 -0.00002 -3.14146 -0.00010 0.00016 3.14152 -0.00002 3.14158 3.14157 -0.00001 -3.14129 -0.00004 0.00029 3.14155 -0.00001 -3.14159 3.14155 -0.00003 -3.14158 -0.00005 0.00005 3.14158 -0.00001 3.14157 -3.14159 0.00000 0.00002 -3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001255 0.000341 0.005421 0.001601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.098120e-05 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 19 20 17 19 25 18 20 26 8 9 11 10 12 13 17 14 18 15 19 16 20 14 21 22 16 23 24 1.2613 1.2614 1.2613 1.2613 1.4135 1.4135 1.0278 1.4135 1.4135 1.0278 1.4395 1.4336 1.4336 1.4336 1.4336 1.4042 1.4945 1.4042 1.4945 1.4042 1.4945 1.4042 1.4945 1.421 1.0947 1.0947 1.421 1.0947 1.0947 -DE/DX = 0.0011|-DE/DX = 0.0011|-DE/DX = 0.0011|-DE/DX = 0.0011|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = -0.0013|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0002 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 17 17 19 18 18 20 8 8 9 7 7 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 14 10 10 13 11 11 16 12 12 15 1 1 5 2 2 6 3 3 5 4 4 6 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 19 25 25 20 26 26 9 11 11 10 12 12 13 17 17 14 18 18 15 19 19 16 20 20 14 21 21 13 22 22 16 23 23 15 24 24 5 9 9 6 10 10 5 11 11 6 12 12 128.0627 115.9678 115.9695 128.0626 115.9688 115.9686 119.2343 119.2338 121.5319 119.2336 119.2343 121.5321 120.4224 119.9923 119.5853 120.4229 119.9913 119.5858 120.4227 119.9922 119.5851 120.4226 119.9921 119.5853 120.3435 118.6422 121.0143 120.3433 118.6424 121.0143 120.3434 118.6422 121.0144 120.3432 118.6426 121.0141 120.7047 124.085 115.2104 120.7053 124.0833 115.2114 120.7058 124.0838 115.2104 120.7054 124.0841 115.2105 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 19 19 25 25 17 17 25 25 20 20 26 26 18 18 26 26 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 7 7 17 17 7 7 13 13 8 8 18 18 8 8 14 14 7 7 19 19 7 7 15 15 8 8 20 20 8 8 16 16 9 9 21 21 11 11 23 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 16 16 16 16 20 20 20 20 14 14 14 14 16 16 16 1 9 1 9 3 11 3 11 2 10 2 10 4 12 4 12 10 12 10 12 13 17 13 17 15 19 15 19 14 18 14 18 16 20 16 20 14 21 14 21 1 5 1 5 13 22 13 22 2 6 2 6 16 23 16 23 3 5 3 5 15 24 15 24 4 6 4 6 10 22 10 22 12 24 12 -179.9845 0.0243 -0.0033 180.0055 179.9856 -0.0241 0.0044 -180.0053 180.0017 -0.0044 0.0043 -180.0018 180.0024 0.0008 -0.0002 179.9982 0.0004 180.0014 -179.9995 0.0015 0.0003 -179.9993 180.0002 0.0006 -0.0019 -180.0005 -180.0018 -0.0004 -0.0008 -180.0022 -180.0019 -0.0032 -0.0011 -180.0017 180.0 -0.0006 -0.0006 -180.0 -180.001 -0.0004 179.9981 -0.011 -0.0015 -180.0106 0.0005 180.0008 180.0019 0.0021 -180.0009 0.0055 -0.0022 180.0041 0.0017 180.0006 180.0004 -0.0007 -179.9994 0.0107 0.0019 180.012 0.001 -180.0007 180.0015 -0.0002 -179.9998 0.0019 -0.0004 180.0013 0.0002 180.0 -180.0004 -0.0006 -0.0013 -179.9996 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.1607999999998 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,17,18,19,20,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10s13;s11;s12s15;s1s5s9;s2s6s10;s3s5s11;s4s6s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.986300 0.000000 4.607500 8.368783 0.000000 8.368671 4.607400 6.986100 0.000000 2.303809 7.350241 2.303709 7.350051 0.000000 7.350208 2.303809 7.350114 2.303609 6.973400 0.000000 3.613837 4.792060 3.613774 4.791884 2.777900 4.195500 0.000000 4.792068 3.613915 4.791924 3.613633 4.195500 2.777900 1.417600 0.000000 2.360178 5.001799 4.110491 6.028428 2.428846 5.030974 1.406121 2.433814 0.000000 5.001723 2.360222 6.028509 4.110440 5.030949 2.428897 2.433764 1.406208 2.783600 0.000000 4.110577 6.028590 2.360133 5.001603 2.428846 5.030925 1.406121 2.433713 2.458200 3.713647 0.000000 6.028487 4.110593 5.001603 2.360133 5.030852 2.428882 2.433678 1.405985 3.713572 2.458200 2.783500 0.000000 2.800887 4.191066 5.508442 6.329399 3.708256 4.842834 2.441536 2.816691 1.398073 2.413950 3.736041 4.222573 0.000000 4.191063 2.800892 6.329532 5.508340 4.842870 3.708246 2.816654 2.441635 2.414036 1.398023 4.222672 3.736003 1.391300 0.000000 5.508477 6.329598 2.800792 4.190966 3.708181 4.842820 2.441535 2.816568 3.736022 4.222672 1.398023 2.413950 4.883000 5.077370 0.000000 6.329465 5.508406 4.190963 2.800787 4.842733 3.708124 2.816518 2.441336 4.222536 3.735942 2.413899 1.397937 5.077219 4.882900 1.391300 0.000000 1.226898 6.451658 3.603963 7.287306 1.389912 6.478901 2.495794 3.790734 1.479499 4.263034 2.883702 4.929445 2.482333 3.761850 4.281580 5.130347 0.000000 6.451707 1.226984 7.287383 3.603732 6.478941 1.389778 3.790730 2.495831 4.263133 1.479597 4.929517 2.883632 3.761914 2.482429 5.130414 4.281424 5.742500 0.000000 3.603963 7.287432 1.226898 6.451477 1.389822 6.478843 2.495744 3.790635 2.883616 4.929481 1.479498 4.262934 4.281545 5.130416 2.482294 3.761755 2.492300 6.259942 0.000000 7.287306 3.603899 6.451477 1.226897 6.478764 1.389777 3.790574 2.495608 4.929395 2.883564 4.262934 1.479498 5.130277 4.281444 3.761787 2.482245 6.259838 2.492100 5.742300 0.000000 2.522368 4.836204 6.134948 7.393377 4.082152 5.801622 3.432059 3.903127 2.171825 3.391233 4.626347 5.309067 1.086591 2.138087 5.858872 6.141309 2.710067 4.619564 4.925642 6.185091 0.000000 4.836182 2.522411 7.393504 6.134874 5.801645 4.082180 3.903089 3.432173 3.391310 2.171817 5.309166 4.626340 2.138087 1.086591 6.141466 5.858790 4.619471 2.710225 6.185224 4.925575 2.437100 0.000000 6.135004 7.393568 2.522321 4.836107 4.082097 5.801586 3.432074 3.903002 4.626343 5.309166 2.171817 3.391233 5.858890 6.141466 1.086591 2.138132 4.925702 6.185215 2.710085 4.619429 6.788000 7.212273 0.000000 7.393440 6.134893 4.836084 2.522278 5.801505 4.081986 3.902953 3.431861 5.309030 4.626247 3.391169 2.171718 6.141309 5.858772 2.138043 1.086591 6.185158 4.925487 4.619382 2.710006 7.212112 6.787900 2.437100 0.000000 2.515380 8.321501 2.515471 8.321365 1.016400 7.989800 3.794300 5.211900 3.345240 6.021652 3.345313 6.021594 4.522996 5.743514 4.523020 5.743466 2.053257 7.478906 2.053317 7.478759 4.723045 6.652549 4.723119 6.652514 0.000000 8.321488 2.515431 8.321405 2.515328 7.989800 1.016400 5.211900 3.794300 6.021692 3.345313 6.021652 3.345333 5.743509 4.523020 5.743514 4.522942 7.478875 2.053177 7.478825 2.053275 6.652565 4.723119 6.652549 4.722973 9.006200 0.000000 0.6169550 0.2986942 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13247 0.85920 0.97355 0.84784 1.27123 1.12192 1.00451 0.37153 0.26105 0.35395 1.13247 0.85920 0.97355 0.84788 1.27124 1.12186 1.00450 0.37158 0.26107 0.35398 1.13247 0.85920 0.97354 0.84784 1.27124 1.12193 1.00451 0.37154 0.26105 0.35396 1.13247 0.85920 0.97354 0.84785 1.27124 1.12194 1.00449 0.37155 0.26106 0.35395 1.15916 0.83101 0.83322 0.72642 1.01152 0.98625 1.14188 0.22132 -0.00234 0.45985 1.15916 0.83101 0.83323 0.72635 1.01155 0.98630 1.14189 0.22130 -0.00243 0.45980 1.17422 0.81359 0.75109 0.42926 0.93785 0.94091 0.78256 -0.15052 -0.10265 0.20396 1.17422 0.81359 0.75110 0.42922 0.93785 0.94092 0.78257 -0.15052 -0.10269 0.20398 1.17427 0.81372 0.75351 0.47578 0.91050 0.94303 0.78644 -0.03455 -0.16289 0.22490 1.17427 0.81372 0.75351 0.47584 0.91046 0.94302 0.78641 -0.03452 -0.16284 0.22490 1.17427 0.81372 0.75352 0.47574 0.91050 0.94305 0.78643 -0.03451 -0.16288 0.22490 1.17427 0.81372 0.75352 0.47559 0.91052 0.94310 0.78649 -0.03451 -0.16292 0.22487 1.17435 0.81391 0.75520 0.58501 0.94241 0.96216 0.72334 0.06358 0.14873 0.20296 1.17435 0.81391 0.75520 0.58500 0.94241 0.96217 0.72337 0.06363 0.14873 0.20295 1.17435 0.81391 0.75520 0.58501 0.94241 0.96217 0.72336 0.06364 0.14877 0.20294 1.17435 0.81391 0.75519 0.58498 0.94243 0.96220 0.72337 0.06356 0.14872 0.20294 1.17443 0.81389 0.79180 0.19875 0.93012 0.85370 0.75081 0.18628 0.08189 0.15896 1.17443 0.81389 0.79180 0.19878 0.93010 0.85371 0.75080 0.18631 0.08189 0.15897 1.17443 0.81389 0.79181 0.19868 0.93013 0.85372 0.75083 0.18628 0.08190 0.15895 1.17443 0.81389 0.79181 0.19865 0.93014 0.85372 0.75084 0.18629 0.08188 0.15895 0.51134 0.19936 0.51134 0.19935 0.51134 0.19934 0.51134 0.19935 0.48611 0.15542 0.48610 0.15540 0.0003 0.0001 0.0026 0.0027 -127.1014 -123.5565 -111.1929 0.0028 -0.0079 -0.0020 -6.4845 -2.9395 9.4240 0.0028 -0.0079 -0.0020 0.0100 -0.0001 -0.0007 -0.0045 0.0049 0.0360 0.0013 0.0018 0.0226 -0.0069 -4046.6870 -2054.4640 -109.8195 0.0743 -0.1384 -0.0068 -0.0153 0.0039 0.0015 -1480.4307 -686.4227 -380.7589 -0.0210 -0.0336 0.0035 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 0 260.1607999999998 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,17,18,19,20,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10s13;s11;s12s15;s1s5s9;s2s6s10;s3s5s11;s4s6s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.214508 0.000000 4.649459 8.582919 0.000000 8.582920 4.649454 7.214499 0.000000 2.325907 7.509373 2.325909 7.509370 0.000000 7.509371 2.325902 7.509368 2.325909 7.066432 0.000000 3.707033 4.911941 3.707039 4.911945 2.813481 4.252951 0.000000 4.911946 3.707035 4.911942 3.707033 4.252954 2.813478 1.439472 0.000000 2.436677 5.140521 4.191736 6.169131 2.455862 5.108649 1.433625 2.478523 0.000000 5.140523 2.436675 6.169132 4.191734 5.108653 2.455857 2.478519 1.433631 2.839774 0.000000 4.191725 6.169128 2.436677 5.140522 2.455853 5.108649 1.433627 2.478518 2.502056 3.784787 0.000000 6.169129 4.191728 5.140518 2.436678 5.108649 2.455856 2.478520 1.433622 3.784787 2.502059 2.839774 0.000000 2.900054 4.319958 5.595764 6.447037 3.746150 4.906620 2.462908 2.848057 1.404226 2.450947 3.781063 4.281559 0.000000 4.319969 2.900043 6.447044 5.595756 4.906632 3.746137 2.848054 2.462914 2.450954 1.404220 4.281561 3.781063 1.420999 0.000000 5.595753 6.447037 2.900039 4.319963 3.746137 4.906625 2.462914 2.848053 3.781066 4.281564 1.404227 2.450953 4.925788 5.126659 0.000000 6.447037 5.595758 4.319954 2.900048 4.906622 3.746145 2.848059 2.462911 4.281564 3.781071 2.450953 1.404229 5.126659 4.925790 1.420998 0.000000 1.261340 6.606124 3.661717 7.447013 1.413533 6.571521 2.535919 3.849792 1.494504 4.334192 2.931347 5.014428 2.505524 3.815754 4.335561 5.203789 0.000000 6.606135 1.261353 7.447009 3.661691 6.571526 1.413506 3.849787 2.535916 4.334198 1.494509 5.014423 2.931336 3.815758 2.505530 5.203779 4.335551 5.828526 0.000000 3.661698 7.447018 1.261346 6.606133 1.413514 6.571529 2.535927 3.849796 2.931351 5.014435 1.494512 4.334201 4.335564 5.203793 2.505529 3.815759 2.541611 6.358578 0.000000 7.447014 3.661699 6.606126 1.261347 6.571525 1.413520 3.849793 2.535918 5.014430 2.931349 4.334198 1.494509 5.203784 4.335556 3.815758 2.505531 6.358576 2.541590 5.828534 0.000000 2.569071 4.999058 6.182780 7.524439 4.082788 5.889152 3.446059 3.942680 2.154984 3.447145 4.654403 5.376090 1.094714 2.195604 5.891066 6.190876 2.688276 4.699406 4.951306 6.274782 0.000000 4.999070 2.569059 7.524445 6.182770 5.889164 4.082774 3.942677 3.446065 3.447151 2.154980 5.376091 4.654403 2.195603 1.094714 6.190875 5.891068 4.699400 2.688288 6.274790 4.951298 2.549106 0.000000 6.182763 7.524439 2.569047 4.999064 4.082769 5.889159 3.446063 3.942675 4.654403 5.376094 2.154983 3.447151 5.891063 6.190874 1.094713 2.195604 4.951301 6.274776 2.688277 4.699407 6.802210 7.264160 0.000000 7.524438 6.182777 4.999049 2.569069 5.889151 4.082788 3.942682 3.446063 5.376095 4.654413 3.447150 2.154990 6.190877 5.891070 2.195601 1.094714 6.274785 4.951296 4.699403 2.688290 7.264163 6.802217 2.549104 0.000000 2.512758 8.492641 2.512791 8.492646 1.027801 8.094233 3.841282 5.280754 3.381088 6.110342 3.381093 6.110344 4.570812 5.818482 4.570817 5.818486 2.080082 7.582529 2.080083 7.582533 4.729519 6.754361 4.729522 6.754363 0.000000 8.492643 2.512768 8.492639 2.512775 8.094233 1.027801 5.280751 3.841279 6.110341 3.381090 6.110342 3.381089 5.818477 4.570808 5.818482 4.570816 7.582526 2.080069 7.582534 2.080078 6.754357 4.729516 6.754363 4.729530 9.122034 0.000000 0.6043739 0.2852485 0.1937864 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= 205 205 205 205 205 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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= 8778 NPrTT= 46798 LenC2= 7863 LenP2D= 26735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.97D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -946.011036274272 -946.083413433374 -0.072377159102 -946.312183055474 -0.228769622100 -945.755887042194 0.556296013280 -946.367097866997 -0.611210824803 -946.414044878805 -0.046947011808 -946.414519831997 -0.000474953193 -946.414622422520 -0.000102590523 -946.414629606255 -0.000007183735 -946.414543426647 0.000086179608 -946.414543081061 0.000000345587 -946.414543876129 -0.000000795068 -946.414544035960 -0.000000159831 -946.414544096143 -0.000000060183 -946.414544096326 -0.000000000184 -946.414544096400 -0.000000000074 -946.414544096382 0.000000000018 -946.414544096409 -0.000000000027 -946.414544096 18 9.435054523245e+02 -5.108632889949e+03 1.769387766837e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28875353e-04 5.18309079e-05 1.03756770e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.036218948 -0.040207170 0.000003262 0.036171057 -0.040102190 0.000009162 -0.036226212 0.040226641 0.000009978 0.036221068 0.040237713 -0.000013465 -0.012252553 -0.000070153 0.000031972 0.012277313 -0.000047815 0.000005429 0.005784393 0.000016926 -0.000000924 -0.005831298 -0.000179809 0.000007677 -0.008357177 -0.008874411 0.000044265 0.008429832 -0.008758293 0.000011237 -0.008405470 0.008823192 0.000022104 0.008473429 0.008833238 -0.000009372 -0.012027575 -0.001165649 -0.000005447 0.012002821 -0.001179924 -0.000003860 -0.011992863 0.001176936 0.000021140 0.011971117 0.001289470 -0.000019724 0.031769463 0.018244961 -0.000041848 -0.031800157 0.018041454 -0.000047528 0.031767032 -0.018191883 -0.000060152 -0.031763679 -0.018139459 0.000035405 -0.007805020 -0.001010988 -0.000001313 0.007807158 -0.001007841 0.000003538 -0.007801426 0.001008869 -0.000002942 0.007808446 0.001009797 0.000003912 -0.009675276 0.000012813 -0.000003379 0.009674525 0.000013574 0.000000872 0.040237713 0.015625104 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -946.432178538262 -946.432422292301 -0.000243754039 -946.432379045858 0.000043246443 -946.432442490519 -0.000063444661 -946.432448009457 -0.000005518938 -946.432398817774 0.000049191682 -946.432399190639 -0.000000372864 -946.432399108383 0.000000082256 -946.432399307883 -0.000000199500 -946.432399323439 -0.000000015556 -946.432399324374 -0.000000000935 -946.432399324476 -0.000000000102 -946.432399324471 0.000000000005 -946.432399324 13 9.421367994965e+02 -5.059040615845e+03 1.745351819390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 939524096 MDV= 684473788 LenX= 684473788 LenY= 684428403 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= 22578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 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 V V V V V V V V -18.782981 -18.782979 -18.782977 -18.782977 -14.078035 -14.078032 -10.051759 -10.051756 -10.051749 -10.051728 -9.977745 -9.977502 -9.972704 -9.972692 -9.972691 -9.972661 -9.959921 -9.959909 -9.959635 -9.959634 -1.004207 -1.004001 -0.987203 -0.987151 -0.889643 -0.886899 -0.854564 -0.806459 -0.778091 -0.731509 -0.728895 -0.668527 -0.662296 -0.630520 -0.614476 -0.600442 -0.584358 -0.548822 -0.527058 -0.514399 -0.480309 -0.478566 -0.463498 -0.462073 -0.450123 -0.438419 -0.430833 -0.415207 -0.406002 -0.404104 -0.394479 -0.393591 -0.389799 -0.386576 -0.384113 -0.380953 -0.361336 -0.344782 -0.329502 -0.307190 -0.282021 -0.274162 -0.270359 -0.265173 -0.259954 -0.252273 -0.245581 -0.240905 -0.168657 -0.111318 -0.097232 -0.093371 -0.043341 -0.043006 0.020933 0.041464 0.049619 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0.16671 0.50708 0.20656 0.50708 0.20656 0.50708 0.20656 0.50708 0.20656 0.48025 0.15773 0.48025 0.15773 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 O O O O N N C C C C C C C C C C C C C C H H H H H H -0.214276 -0.214290 -0.214284 -0.214281 -0.391394 -0.391379 0.218502 0.218499 0.167143 0.167138 0.167128 0.167134 -0.389172 -0.389176 -0.389171 -0.389170 0.055390 0.055385 0.055389 0.055388 0.286362 0.286365 0.286364 0.286363 0.362019 0.362023 0.00000 2.80783421e-06 -2.39953442e-05 8.97143950e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0001 0.0002 0.0002 -131.2769 -123.8030 -112.2225 0.0006 -0.0014 -0.0002 -8.8428 -1.3688 10.2116 0.0006 -0.0014 -0.0002 0.0016 0.0007 0.0024 -0.0002 0.0000 0.0079 0.0004 0.0003 0.0036 -0.0018 -4328.4840 -2108.7604 -111.8260 0.0142 -0.0179 -0.0322 0.0027 0.0222 0.0076 -1545.5795 -722.7442 -390.6668 0.0021 0.0042 -0.0042 0 -946.4323993 5.202E-9 8.483E-4 -6.5744006,-1.0176808,7.5920814,0.0004198,-0.0010339,-0.0001777 C01 [X(C14H6N2O4)] 0.0000028 -0.000024 0.0000897 @ -0.000886771 -0.000769486 -0.000003985 0.000881780 -0.000757904 -0.000005011 -0.000885254 0.000763254 -0.000005020 0.000884245 0.000762206 0.000001665 -0.000828169 -0.000008331 -0.000017506 0.000832630 0.000006118 -0.000003999 0.000846257 0.000003860 0.000000526 -0.000848283 -0.000006227 0.000001964 -0.001420095 -0.000268976 -0.000007751 0.001424938 -0.000258133 -0.000005220 -0.001423251 0.000267056 -0.000004708 0.001423375 0.000270764 -0.000000081 0.001294006 -0.000195170 -0.000000739 -0.001296466 -0.000197185 0.000000599 0.001294720 0.000193123 -0.000004086 -0.001294568 0.000192877 0.000003225 0.002422514 0.001448846 0.000019574 -0.002424493 0.001421429 0.000014925 0.002427864 -0.001434686 0.000021695 -0.002425732 -0.001434381 -0.000004784 -0.000250646 0.000344998 0.000000102 0.000251067 0.000344703 -0.000000683 -0.000251066 -0.000344399 0.000000070 0.000251452 -0.000345249 -0.000000423 0.000252690 0.000001072 -0.000000930 -0.000252746 -0.000000177 0.000000580 260.1607999999998 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,17,18,19,20,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10s13;s11;s12s15;s1s5s9;s2s6s10;s3s5s11;s4s6s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000079771 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H6N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,17,18,19,20,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10s13;s11;s12s15;s1s5s9;s2s6s10;s3s5s11;s4s6s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19716.inp" -scrdir="/scratch/" chk=000079771-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 000079771 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.002428 0.000848 0.005763 0.002362 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.544779e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1425.1195625063 212 504 212 68 68 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 26 26 26 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 0 260.1607999999998 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,17,18,19,20,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10s13;s11;s12s15;s1s5s9;s2s6s10;s3s5s11;s4s6s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.214509 0.000000 4.649459 8.582919 0.000000 8.582921 4.649455 7.214499 0.000000 2.325908 7.509373 2.325909 7.509370 0.000000 7.509371 2.325903 7.509368 2.325910 7.066432 0.000000 3.707033 4.911941 3.707038 4.911945 2.813481 4.252951 0.000000 4.911946 3.707035 4.911942 3.707034 4.252954 2.813478 1.439473 0.000000 2.436677 5.140521 4.191736 6.169132 2.455862 5.108649 1.433626 2.478523 0.000000 5.140523 2.436676 6.169132 4.191734 5.108653 2.455857 2.478519 1.433630 2.839774 0.000000 4.191725 6.169128 2.436677 5.140523 2.455853 5.108649 1.433627 2.478518 2.502057 3.784787 0.000000 6.169129 4.191728 5.140517 2.436679 5.108648 2.455857 2.478520 1.433622 3.784787 2.502059 2.839774 0.000000 2.900054 4.319958 5.595764 6.447037 3.746150 4.906620 2.462908 2.848056 1.404226 2.450946 3.781064 4.281558 0.000000 4.319969 2.900043 6.447043 5.595757 4.906632 3.746137 2.848055 2.462914 2.450954 1.404221 4.281561 3.781063 1.420998 0.000000 5.595754 6.447038 2.900039 4.319963 3.746137 4.906626 2.462914 2.848054 3.781067 4.281564 1.404227 2.450953 4.925788 5.126659 0.000000 6.447037 5.595759 4.319954 2.900048 4.906622 3.746145 2.848059 2.462910 4.281564 3.781070 2.450952 1.404229 5.126659 4.925790 1.420998 0.000000 1.261341 6.606124 3.661717 7.447013 1.413533 6.571520 2.535918 3.849791 1.494503 4.334191 2.931347 5.014427 2.505523 3.815753 4.335560 5.203788 0.000000 6.606136 1.261353 7.447009 3.661692 6.571527 1.413506 3.849788 2.535916 4.334199 1.494510 5.014424 2.931336 3.815758 2.505531 5.203780 4.335551 5.828526 0.000000 3.661699 7.447018 1.261346 6.606134 1.413514 6.571529 2.535927 3.849797 2.931352 5.014435 1.494513 4.334201 4.335564 5.203794 2.505529 3.815759 2.541611 6.358579 0.000000 7.447015 3.661699 6.606126 1.261347 6.571526 1.413519 3.849793 2.535919 5.014431 2.931349 4.334198 1.494510 5.203784 4.335556 3.815759 2.505531 6.358575 2.541590 5.828535 0.000000 2.569071 4.999058 6.182779 7.524439 4.082787 5.889152 3.446059 3.942680 2.154983 3.447145 4.654403 5.376089 1.094714 2.195603 5.891066 6.190875 2.688276 4.699407 4.951306 6.274782 0.000000 4.999070 2.569059 7.524445 6.182770 5.889164 4.082774 3.942677 3.446065 3.447151 2.154980 5.376092 4.654402 2.195603 1.094713 6.190876 5.891067 4.699399 2.688288 6.274790 4.951298 2.549106 0.000000 6.182764 7.524439 2.569048 4.999064 4.082769 5.889158 3.446063 3.942676 4.654403 5.376094 2.154983 3.447151 5.891064 6.190874 1.094713 2.195603 4.951300 6.274777 2.688277 4.699407 6.802210 7.264160 0.000000 7.524438 6.182777 4.999048 2.569069 5.889151 4.082788 3.942682 3.446064 5.376095 4.654413 3.447149 2.154991 6.190877 5.891070 2.195601 1.094714 6.274785 4.951297 4.699403 2.688291 7.264163 6.802217 2.549103 0.000000 2.512759 8.492641 2.512791 8.492646 1.027801 8.094233 3.841282 5.280755 3.381088 6.110342 3.381093 6.110344 4.570813 5.818482 4.570817 5.818485 2.080083 7.582530 2.080083 7.582534 4.729519 6.754361 4.729523 6.754363 0.000000 8.492644 2.512769 8.492639 2.512775 8.094233 1.027801 5.280752 3.841279 6.110342 3.381090 6.110342 3.381090 5.818477 4.570809 5.818483 4.570816 7.582526 2.080069 7.582535 2.080078 6.754357 4.729516 6.754363 4.729530 9.122034 0.000000 C14H6N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:13,14,15,16,9,10,11,12,7,8,17,18,19,20,5,6,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1,20.1/rA:26O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;s7;s7;s8;s7;s8;s9;s10s13;s11;s12s15;s1s5s9;s2s6s10;s3s5s11;s4s6s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6043739 0.2852485 0.1937864 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= 8778 NPrTT= 46798 LenC2= 7863 LenP2D= 26735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.97D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 205 205 205 205 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -946.019844755977 -945.996721086054 0.023123669923 -946.252532581735 -0.255811495681 -944.291087121324 1.961445460412 -946.285860446287 -1.994773324964 -946.368195390662 -0.082334944374 -946.427426924651 -0.059231533989 -946.432148707634 -0.004721782983 -946.432418137132 -0.000269429498 -946.432441264966 -0.000023127834 -946.432446849379 -0.000005584413 -946.432398473875 0.000048375504 -946.432395273713 0.000003200162 -946.432399274927 -0.000004001215 -946.432399215358 0.000000059570 -946.432399319684 -0.000000104326 -946.432399323252 -0.000000003567 -946.432399323318 -0.000000000067 -946.432399323373 -0.000000000055 -946.432399323373 0.000000000000 -946.432399323 20 9.421367981206e+02 -5.059040529601e+03 1.745351769650e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 939524096 MDV= 684473444 LenX= 684473444 LenY= 684428059 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= 22578 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734015. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.21D-14 1.23D-09 XBig12= 1.29D+03 3.20D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.21D-14 1.23D-09 XBig12= 3.78D+02 5.80D+00. 78 vectors produced by pass 2 Test12= 1.21D-14 1.23D-09 XBig12= 4.34D+00 3.18D-01. 78 vectors produced by pass 3 Test12= 1.21D-14 1.23D-09 XBig12= 5.39D-03 9.42D-03. 76 vectors produced by pass 4 Test12= 1.21D-14 1.23D-09 XBig12= 1.91D-06 1.61D-04. 30 vectors produced by pass 5 Test12= 1.21D-14 1.23D-09 XBig12= 1.69D-10 1.43D-06. 2 vectors produced by pass 6 Test12= 1.21D-14 1.23D-09 XBig12= 2.79D-14 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 420 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.758 0.000 233.591 -0.002 -0.001 65.322 639.844 -0.002 630.666 -0.003 -0.004 100.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1940.500S 2017-06-12T05:20:55.000+02:00 -18.78298 -18.78298 -18.78298 -18.78298 -14.07804 -14.07803 -10.05176 -10.05176 -10.05175 -10.05173 -9.97775 -9.97750 -9.97270 -9.97269 -9.97269 -9.97266 -9.95992 -9.95991 -9.95963 -9.95963 -1.00421 -1.00400 -0.98720 -0.98715 -0.88964 -0.88690 -0.85456 -0.80646 -0.77809 -0.73151 -0.72889 -0.66853 -0.66230 -0.63052 -0.61448 -0.60044 -0.58436 -0.54882 -0.52706 -0.51440 -0.48031 -0.47857 -0.46350 -0.46207 -0.45012 -0.43842 -0.43083 -0.41521 -0.40600 -0.40410 -0.39448 -0.39359 -0.38980 -0.38658 -0.38411 -0.38095 -0.36134 -0.34478 -0.32950 -0.30719 -0.28202 -0.27416 -0.27036 -0.26517 -0.25995 -0.25227 -0.24558 -0.24091 -0.16866 -0.11132 -0.09723 -0.09337 -0.04334 -0.04301 0.02093 0.04146 0.04962 0.05205 0.07723 0.09321 0.09818 0.11200 0.11982 0.12393 0.12473 0.13174 0.14247 0.14917 0.16402 0.16836 0.17077 0.17149 0.17502 0.19196 0.20186 0.21631 0.22775 0.23132 0.24863 0.25018 0.25150 0.25195 0.25505 0.25599 0.27581 0.27826 0.28203 0.28205 0.30262 0.30434 0.30812 0.31259 0.31697 0.33107 0.34173 0.34473 0.35061 0.35751 0.36060 0.37128 0.38239 0.39637 0.40207 0.40343 0.41243 0.42061 0.42342 0.42893 0.43500 0.43659 0.45241 0.46543 0.48875 0.49895 0.51169 0.52122 0.54049 0.54506 0.56129 0.58026 0.58526 0.60065 0.60361 0.61533 0.62119 0.65012 0.65560 0.66375 0.67380 0.73598 0.74593 0.75004 0.75770 0.75780 0.75878 0.77772 0.78124 0.79392 0.80558 0.81132 0.82879 0.83870 0.85726 0.86532 0.88105 0.92881 0.94226 0.95675 0.97447 0.97833 0.98208 0.98688 1.01514 1.03343 1.03597 1.05233 1.05723 1.08501 1.15427 1.16373 1.17062 1.21011 1.22025 1.23458 1.34164 1.36080 1.39739 1.43596 1.66430 1.67352 1.67561 1.69474 22.18065 22.45674 22.47162 22.48074 22.49740 22.51171 22.56885 22.58641 22.61762 22.63858 22.69528 22.69669 22.73298 22.77192 31.44255 31.44274 41.51725 41.51868 41.52734 41.53359 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 O O O O N N C C C C C C C C C C C C C C H H H H H H -0.214277 -0.214290 -0.214284 -0.214281 -0.391394 -0.391379 0.218501 0.218500 0.167144 0.167137 0.167128 0.167134 -0.389172 -0.389176 -0.389171 -0.389169 0.055390 0.055385 0.055389 0.055388 0.286362 0.286365 0.286364 0.286363 0.362019 0.362023 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 19 20 O O O O N N C C C C C C C C C C C C C C -0.214277 -0.214290 -0.214284 -0.214281 -0.029375 -0.029356 0.218501 0.218500 0.167144 0.167137 0.167128 0.167134 -0.102809 -0.102811 -0.102806 -0.102807 0.055390 0.055385 0.055389 0.055388 0.00000 1.06453430e-05 -2.17266828e-05 9.03734436e-05 2.69757951e+02 -2.17728137e-04 2.33591376e+02 -1.96896179e-03 -1.29693322e-03 6.53217340e+01 -0.0011 -0.0005 0.0003 4.8297 5.0068 9.9600 55.6878 83.9255 99.6005 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 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 55.6878 83.9255 99.5975 155.5034 161.7942 206.1096 208.4942 247.2643 296.3997 296.6035 320.7774 353.0300 390.2423 401.7448 424.0640 447.0600 461.7843 465.5950 529.2102 530.8086 593.8720 604.0414 624.8377 644.1263 670.1638 678.0650 716.7276 735.8563 736.9328 742.1293 756.2817 788.3824 806.9900 808.4413 820.1917 897.5756 908.3503 910.3031 1013.4233 1014.9047 1015.7147 1089.2568 1105.2877 1123.7365 1174.8573 1186.2010 1208.3302 1245.5600 1285.4354 1299.8061 1315.7916 1371.3156 1371.3443 1372.7371 1411.0787 1429.7142 1436.6990 1460.4742 1518.2905 1570.8643 1591.8198 1604.8427 1621.6037 1622.7997 1627.8294 1641.0924 3156.1246 3156.3466 3172.1464 3172.1987 3491.6893 3491.9089 14.3528 8.2531 7.9327 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