Gaussian 09 GINC-KIMIK2034 CBGUSER 000294653 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.12869999999987 0 1 AuxInfo=1/0/N:15,17,11,14,12,10,16,13,7,8,9,5,6,2,1,3,4/E:(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1/rA:29O1O1O1O1NNC3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s7;s9;s8;s6s10;s12s13;s11;s2s5;s16;s10;s11;s11;s12;s14;s5;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28956.inp" -scrdir="/scratch/" chk=000294653.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000294653 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 7 7 7 8 9 10 10 11 11 11 12 12 13 14 15 15 15 16 17 17 17 9 16 6 6 8 16 23 13 8 9 10 12 11 13 18 15 19 20 14 21 14 22 24 25 26 17 27 28 29 1.2235 1.2095 1.2198 1.2231 1.4009 1.4344 1.0573 1.4664 1.4343 1.4876 1.4012 1.4234 1.5121 1.3966 1.0996 1.524 1.112 1.112 1.3765 1.1012 1.4161 1.0978 1.0987 1.0956 1.0987 1.4971 1.1008 1.1043 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 16 3 3 4 8 8 9 5 5 7 1 1 7 7 7 13 9 9 9 15 15 19 8 8 14 6 6 10 12 12 13 11 11 11 24 24 25 2 2 5 16 16 16 27 27 28 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 23 23 4 13 13 9 10 10 7 12 12 7 11 11 13 18 18 15 19 20 19 20 20 14 21 21 10 14 14 13 22 22 24 25 26 25 26 26 5 17 17 27 28 29 28 29 29 127.106 115.9553 116.9388 124.6664 117.9205 117.4131 121.8719 118.2821 119.846 119.5599 120.9152 119.5248 120.8902 120.6837 118.4261 121.2686 120.8287 117.9027 111.9385 109.7894 109.7873 109.6149 109.6148 105.9168 121.0724 119.4083 119.5193 119.8117 119.7472 120.4411 119.411 121.3383 119.2507 111.4393 111.3626 111.439 107.9973 106.3832 107.997 122.2935 124.8933 112.8132 112.6978 110.106 112.6977 106.841 107.3135 106.8421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 23 23 8 8 23 23 3 3 4 4 9 9 10 10 8 8 10 10 8 8 9 9 5 5 7 7 1 1 1 7 7 7 7 7 18 18 9 9 9 19 19 19 20 20 20 8 8 21 21 6 6 10 10 2 2 2 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 8 8 8 8 16 16 16 16 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 17 7 12 7 12 2 17 2 17 10 14 10 14 5 12 5 12 1 11 1 11 13 18 13 18 14 21 14 21 15 19 20 15 19 20 6 14 6 14 24 25 26 24 25 26 24 25 26 13 22 13 22 12 22 12 22 27 28 29 27 28 29 -179.9848 0.0151 0.0201 -179.9801 0.0232 -179.9789 -179.9817 0.0162 -179.9791 0.0205 0.0178 -179.9826 -0.0265 179.9737 179.9795 -0.0203 0.0117 -179.9863 -179.9944 0.0076 0.0132 -179.9868 -179.9809 0.0191 -179.9865 0.0094 0.0134 -179.9908 0.0096 121.9842 -121.9634 -179.9923 -58.0178 58.0346 -179.9991 0.0013 0.0009 -179.9987 59.3419 -179.9925 -59.3275 -62.7326 57.933 178.598 -178.5863 -57.9207 62.7443 0.0013 -179.9976 -179.9946 0.0065 179.9917 -0.0094 -0.0088 179.9901 119.1747 -0.0037 -119.1835 -60.8231 179.9985 60.8187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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= 8001 NPrTT= 41434 LenC2= 7137 LenP2D= 23560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.00D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00544 0.00799 0.00813 0.00969 0.01124 0.01238 0.01503 0.01598 0.01641 0.01696 0.01778 0.01972 0.02080 0.02099 0.02109 0.02201 0.03265 0.04228 0.05313 0.05599 0.05643 0.06188 0.07283 0.07478 0.09606 0.09857 0.12483 0.13377 0.15345 0.15998 0.16000 0.16000 0.16001 0.16007 0.16019 0.16062 0.16183 0.19634 0.21765 0.22085 0.22622 0.23512 0.24608 0.24989 0.25000 0.25001 0.25015 0.25058 0.26454 0.29364 0.30049 0.31297 0.32141 0.32395 0.32486 0.33178 0.33439 0.33568 0.33596 0.33693 0.33753 0.33827 0.33942 0.34152 0.34905 0.36204 0.37604 0.38942 0.40126 0.41946 0.43054 0.44397 0.45587 0.48936 0.58043 0.68783 0.92933 0.94843 0.98312 1.03085 RFO step: Lambda=-7.69664271D-07. 1 2 3 0.00236015 0.00000392 0.00000000 0.00000541 0.00000443 0.00000443 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 2.42101 2.38655 2.44190 2.44624 2.64275 2.66421 1.97597 2.78845 2.74627 2.82308 2.67577 2.70178 2.88792 2.65097 2.06399 2.90645 2.09560 2.09559 2.64332 2.06155 2.67600 2.06604 2.08435 2.08639 2.08429 2.87898 2.08904 2.07699 2.08895 2.24739 1.96275 2.07305 2.16358 2.05838 2.06123 2.13109 2.06842 2.08367 2.06749 2.13015 2.08554 2.11072 2.08174 2.09073 2.10415 2.12034 2.05870 1.97626 1.89545 1.89623 1.92466 1.92472 1.84128 2.10608 2.06393 2.11318 2.07727 2.08807 2.11784 2.08434 2.11585 2.08300 1.93996 1.92134 1.93978 1.89499 1.87116 1.89502 2.16294 2.14783 1.97241 1.93715 1.90112 1.93781 1.90448 1.87807 1.90469 -3.13894 0.00292 0.00407 -3.13725 -0.00189 3.14082 3.13820 -0.00227 -3.14048 0.00120 0.00046 -3.14105 0.00192 -3.13994 -3.14005 0.00127 -0.00202 3.13986 3.13996 -0.00135 -0.00050 3.14133 3.14072 -0.00063 3.14013 -0.00061 -0.00119 3.14127 -0.00652 2.13751 -2.15120 3.13480 -1.00435 0.99012 3.14128 -0.00039 -0.00054 3.14097 1.03985 3.14019 -1.04274 -1.08793 1.01241 3.11267 -3.11450 -1.01417 1.08609 0.00030 -3.14082 3.14101 -0.00011 -3.14117 -0.00004 0.00050 -3.14155 2.09409 -0.00309 -2.10095 -1.04861 3.13739 1.03954 0.00008 0.00010 0.00006 0.00006 -0.00002 0.00003 -0.00006 0.00003 0.00003 0.00008 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00006 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 -0.00004 -0.00001 0.00006 -0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00004 -0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00006 -0.00014 -0.00017 -0.00002 -0.00009 0.00010 0.00003 -0.00002 -0.00004 0.00003 0.00002 -0.00011 -0.00008 -0.00009 -0.00005 -0.00007 -0.00007 -0.00009 -0.00009 0.00004 0.00001 0.00006 0.00003 0.00007 0.00004 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00004 0.00004 0.00003 0.00003 0.00000 -0.00002 0.00008 0.00008 -0.00003 -0.00011 0.00015 -0.00028 -0.00012 -0.00019 0.00002 -0.00007 -0.00004 -0.00003 -0.00003 -0.00008 0.00010 -0.00005 -0.00004 0.00007 -0.00020 -0.00002 -0.00016 -0.00007 -0.00011 0.00001 -0.00005 -0.00011 -0.00005 0.00010 -0.00014 0.00003 -0.00013 0.00001 0.00004 0.00014 -0.00010 -0.00004 -0.00011 0.00003 0.00008 0.00015 -0.00026 0.00009 -0.00006 0.00012 -0.00006 0.00000 -0.00021 0.00028 -0.00012 -0.00002 0.00009 0.00005 -0.00006 0.00001 -0.00007 -0.00012 0.00019 -0.00016 0.00007 0.00009 -0.00010 0.00015 -0.00009 0.00005 0.00005 -0.00007 0.00009 -0.00025 0.00016 -0.00005 -0.00013 -0.00005 0.00010 0.00007 0.00007 -0.00040 -0.00074 -0.00209 -0.00243 -0.00013 -0.00105 0.00165 0.00073 -0.00009 -0.00026 0.00006 -0.00011 -0.00145 -0.00112 -0.00105 -0.00072 -0.00082 -0.00063 -0.00122 -0.00104 0.00041 0.00013 0.00080 0.00052 0.00090 0.00050 0.00056 0.00016 0.00272 0.00242 0.00255 0.00254 0.00224 0.00237 -0.00010 0.00008 0.00017 0.00035 0.00121 0.00132 0.00127 0.00157 0.00168 0.00163 0.00155 0.00166 0.00161 -0.00007 -0.00021 0.00034 0.00020 -0.00008 0.00006 -0.00025 -0.00012 -0.00011 -0.00012 -0.00009 0.00080 0.00079 0.00082 0.00005 0.00005 -0.00002 -0.00002 -0.00006 0.00029 -0.00037 0.00070 0.00023 0.00055 0.00002 0.00013 0.00017 -0.00003 0.00000 0.00009 -0.00010 -0.00001 0.00010 -0.00009 0.00007 0.00004 0.00016 0.00013 0.00016 0.00009 0.00008 0.00011 0.00007 0.00009 0.00022 -0.00031 0.00038 -0.00018 -0.00020 -0.00020 0.00009 0.00011 0.00016 -0.00006 -0.00010 -0.00014 0.00019 -0.00005 -0.00001 -0.00016 0.00016 -0.00007 -0.00018 -0.00007 0.00014 0.00014 0.00004 -0.00005 0.00016 -0.00011 0.00001 0.00002 -0.00003 0.00010 -0.00008 -0.00002 0.00003 -0.00020 0.00007 0.00001 0.00002 0.00007 -0.00005 0.00045 -0.00040 -0.00008 0.00029 -0.00011 -0.00003 -0.00008 0.00001 0.00046 0.00005 -0.00019 -0.00059 0.00032 -0.00129 0.00100 -0.00061 -0.00009 -0.00022 0.00025 0.00012 -0.00005 0.00035 -0.00060 -0.00020 -0.00030 -0.00163 0.00025 -0.00108 0.00024 0.00038 -0.00029 -0.00016 0.00039 0.00031 -0.00002 -0.00010 -0.00345 -0.00344 -0.00352 -0.00213 -0.00212 -0.00221 -0.00020 -0.00007 -0.00033 -0.00020 -0.00264 -0.00273 -0.00273 -0.00247 -0.00256 -0.00256 -0.00268 -0.00277 -0.00277 0.00019 0.00003 0.00028 0.00011 -0.00002 0.00015 -0.00015 0.00001 -0.00130 -0.00140 -0.00153 0.00030 0.00019 0.00006 0.00004 0.00003 0.00006 0.00007 -0.00009 0.00018 -0.00023 0.00042 0.00011 0.00036 0.00003 0.00006 0.00013 -0.00005 -0.00004 0.00001 0.00000 -0.00006 0.00006 -0.00003 -0.00013 0.00002 0.00000 0.00006 0.00005 0.00010 0.00002 0.00000 0.00003 0.00019 0.00009 -0.00028 0.00028 -0.00014 -0.00013 -0.00006 -0.00001 0.00007 0.00005 -0.00003 -0.00002 0.00002 -0.00007 0.00004 -0.00007 -0.00003 0.00010 -0.00007 -0.00039 0.00020 0.00003 0.00011 0.00012 0.00000 0.00010 -0.00010 -0.00005 -0.00010 0.00016 -0.00006 -0.00001 0.00007 -0.00007 -0.00004 -0.00001 0.00007 0.00007 0.00000 0.00003 0.00020 -0.00023 -0.00013 0.00016 -0.00016 0.00007 -0.00002 0.00008 0.00006 -0.00068 -0.00228 -0.00302 0.00019 -0.00234 0.00265 0.00013 -0.00018 -0.00048 0.00031 0.00001 -0.00150 -0.00077 -0.00165 -0.00092 -0.00112 -0.00227 -0.00097 -0.00212 0.00065 0.00051 0.00051 0.00037 0.00130 0.00082 0.00054 0.00006 -0.00073 -0.00102 -0.00097 0.00041 0.00011 0.00016 -0.00030 0.00001 -0.00016 0.00015 -0.00142 -0.00142 -0.00146 -0.00089 -0.00089 -0.00093 -0.00112 -0.00112 -0.00116 0.00012 -0.00019 0.00062 0.00031 -0.00010 0.00021 -0.00041 -0.00010 -0.00141 -0.00152 -0.00162 0.00110 0.00099 0.00088 2.42105 2.38658 2.44196 2.44631 2.64266 2.66439 1.97575 2.78887 2.74638 2.82344 2.67580 2.70184 2.88805 2.65092 2.06395 2.90646 2.09561 2.09553 2.64338 2.06153 2.67588 2.06606 2.08435 2.08645 2.08434 2.87907 2.08906 2.07698 2.08898 2.24758 1.96284 2.07277 2.16385 2.05823 2.06110 2.13103 2.06841 2.08375 2.06754 2.13012 2.08552 2.11074 2.08168 2.09077 2.10408 2.12030 2.05880 1.97619 1.89507 1.89643 1.92468 1.92484 1.84140 2.10608 2.06403 2.11307 2.07722 2.08797 2.11799 2.08428 2.11584 2.08307 1.93989 1.92129 1.93976 1.89505 1.87122 1.89502 2.16297 2.14803 1.97218 1.93702 1.90128 1.93766 1.90455 1.87806 1.90477 -3.13888 0.00224 0.00179 -3.14027 -0.00170 3.13848 3.14086 -0.00215 -3.14066 0.00071 0.00077 -3.14104 0.00042 -3.14071 3.14149 0.00035 -0.00313 3.13759 3.13899 -0.00347 0.00015 -3.14134 3.14123 -0.00027 3.14143 0.00021 -0.00064 3.14133 -0.00724 2.13650 -2.15217 3.13521 -1.00424 0.99028 3.14098 -0.00038 -0.00070 3.14112 1.03842 3.13877 -1.04420 -1.08882 1.01152 3.11174 -3.11563 -1.01528 1.08494 0.00042 -3.14101 -3.14156 0.00020 -3.14127 0.00016 0.00010 3.14153 2.09268 -0.00461 -2.10257 -1.04751 3.13838 1.04042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000040 0.009947 0.002360 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.591958e-06 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 7 7 7 8 9 10 10 11 11 11 12 12 13 14 15 15 15 16 17 17 17 9 16 6 6 8 16 23 13 8 9 10 12 11 13 18 15 19 20 14 21 14 22 24 25 26 17 27 28 29 1.2811 1.2629 1.2922 1.2945 1.3985 1.4098 1.0456 1.4756 1.4533 1.4939 1.416 1.4297 1.5282 1.4028 1.0922 1.538 1.1089 1.1089 1.3988 1.0909 1.4161 1.0933 1.103 1.1041 1.103 1.5235 1.1055 1.0991 1.1054 -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 = 0.0001|-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 = -0.0001|-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 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 8 8 16 3 3 4 8 8 9 5 5 7 1 1 7 7 7 13 9 9 9 15 15 19 8 8 14 6 6 10 12 12 13 11 11 11 24 24 25 2 2 5 16 16 16 27 27 28 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 16 23 23 4 13 13 9 10 10 7 12 12 7 11 11 13 18 18 15 19 20 19 20 20 14 21 21 10 14 14 13 22 22 24 25 26 25 26 26 5 17 17 27 28 29 28 29 29 128.7658 112.4573 118.7769 123.9638 117.9363 118.1 122.1023 118.512 119.3857 118.4585 122.0486 119.4928 120.9351 119.2751 119.7898 120.5587 121.4863 117.955 113.2314 108.6015 108.646 110.2747 110.2785 105.4977 120.6693 118.2546 121.076 119.0189 119.6379 121.3432 119.4239 121.2291 119.3469 111.1515 110.0846 111.141 108.5748 107.2093 108.5769 123.9273 123.0618 113.0109 110.9907 108.9264 111.0285 109.1185 107.6057 109.1308 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 23 23 8 8 23 23 3 3 4 4 9 9 10 10 8 8 10 10 8 8 9 9 5 5 7 7 1 1 1 7 7 7 7 7 18 18 9 9 9 19 19 19 20 20 20 8 8 21 21 6 6 10 10 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 8 8 8 8 16 16 16 16 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 17 17 17 17 17 7 12 7 12 2 17 2 17 10 14 10 14 5 12 5 12 1 11 1 11 13 18 13 18 14 21 14 21 15 19 20 15 19 20 6 14 6 14 24 25 26 24 25 26 24 25 26 13 22 13 22 12 22 12 22 27 28 29 27 28 -179.8483 0.1675 0.233 -179.7512 -0.1084 179.9556 179.8058 -0.1301 -179.9361 0.0685 0.0262 -179.9692 0.1103 -179.9051 180.0883 0.0729 -0.1156 179.9005 179.9065 -0.0773 -0.0286 -180.0149 179.9501 -0.0363 179.9161 -0.0347 -0.0679 179.9813 -0.3734 122.4706 -123.2546 179.6108 -57.5453 56.7295 179.9822 -0.0226 -0.031 179.9643 59.5789 179.9194 -59.7444 -62.3338 58.0067 178.3429 -178.448 -58.1076 62.2287 0.0172 -179.9557 -180.0334 -0.0062 -179.9759 -0.0025 0.0289 180.0022 119.9825 -0.1772 -120.3756 -60.0809 179.7594 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 224.12869999999987 AuxInfo=1/0/N:15,17,11,14,12,10,16,13,7,8,9,5,6,2,1,3,4/E:(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1/rA:29O1O1O1O1NNC3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s7;s9;s8;s6s10;s12s13;s11;s2s5;s16;s10;s11;s11;s12;s14;s5;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.918280 0.000000 7.095588 6.797047 0.000000 6.243055 7.478288 2.163561 0.000000 2.609477 2.318224 6.338460 6.329710 0.000000 6.079637 6.527609 1.219775 1.223096 5.673893 0.000000 2.361955 4.348614 4.741858 4.127769 2.449956 3.773616 0.000000 2.877979 2.927304 4.963005 4.956010 1.400942 4.272955 1.434264 0.000000 1.223532 5.167690 6.052269 5.050645 2.911221 4.975539 1.487592 2.554059 0.000000 3.611817 5.271938 3.564445 2.726759 3.714186 2.477323 1.401211 2.434123 2.500207 0.000000 2.381555 6.653417 6.332645 4.849615 4.420513 5.142562 2.577019 3.909099 1.512128 2.906997 0.000000 4.296631 2.779990 4.119158 4.712071 2.457138 3.749979 2.468830 1.423354 3.846090 2.799610 5.044065 0.000000 4.796642 5.177715 2.305067 2.301709 4.207478 1.466416 2.438301 2.806539 3.792990 1.396585 4.301637 2.411300 0.000000 5.076797 4.086053 2.744382 3.581182 3.716370 2.493247 2.841433 2.437840 4.328889 2.441243 5.208785 1.376490 1.416067 0.000000 2.729890 7.559621 7.852927 6.297691 5.245173 6.657445 3.897495 5.069963 2.516133 4.419328 1.523966 6.339797 5.815839 6.655902 0.000000 3.889230 1.209484 7.114216 7.444837 1.434415 6.640523 3.816219 2.538672 4.335251 4.970861 5.846970 2.998581 5.201720 4.374822 6.595245 0.000000 4.196997 2.403302 8.569466 8.752546 2.442167 8.028564 4.864760 3.796892 4.986676 6.156264 6.458498 4.470741 6.570215 5.842245 6.896407 1.497114 0.000000 3.945616 6.334385 3.868078 2.383059 4.622999 2.657253 2.179842 3.444472 2.727100 1.099598 2.512293 3.898370 2.144033 3.423047 4.011315 5.952223 7.044596 0.000000 3.111820 7.016923 6.006662 4.410606 4.884520 4.812701 2.845933 4.209790 2.159090 2.834222 1.112004 5.190278 4.145507 5.175314 2.167211 6.300438 7.011015 2.254835 0.000000 3.111691 7.017005 6.006673 4.411214 4.884491 4.812940 2.846021 4.209719 2.159066 2.834527 1.112008 5.190089 4.145617 5.175190 2.167213 6.300425 7.010900 2.255581 1.775202 0.000000 4.985790 2.029186 4.792501 5.685784 2.694795 4.636322 3.464980 2.185861 4.735791 3.900840 6.033464 1.101236 3.411699 2.145042 7.251610 2.661419 4.147825 4.999568 6.217449 6.217179 0.000000 6.161178 4.518264 2.433807 3.911172 4.615805 2.698558 3.938856 3.441634 5.426118 3.427745 6.267417 2.161378 2.174733 1.097755 7.732292 5.046606 6.542503 4.311870 6.180482 6.180282 2.490105 0.000000 1.771627 3.226816 7.007186 6.697968 1.057251 6.208077 2.588332 2.092110 2.455634 3.980980 3.930295 3.383819 4.764625 4.528262 4.498472 2.132938 2.531944 4.711173 4.512013 4.511968 3.740204 5.505539 0.000000 2.695185 7.512365 8.347549 6.893882 5.219746 7.177411 4.198096 5.223117 2.784409 4.879291 2.180271 6.542412 6.252210 6.980062 1.098683 6.493064 6.655395 4.591408 2.538936 3.093464 7.384818 8.062969 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8.976472 2.758771 8.329100 5.007386 4.107685 4.933151 6.336790 6.338395 4.928889 6.873163 6.264110 6.637689 2.173681 1.100781 7.150638 7.040082 6.812676 4.723702 7.024071 2.584267 6.476006 7.723305 6.230113 1.773316 1.770774 0.000000 0.5370238 0.3354603 0.2072812 -14.05172 -10.03187 -10.01623 -9.99382 -9.97053 -9.94881 -9.94791 -9.94267 -9.92699 -9.92421 -9.91737 -9.89504 -1.17302 -1.01261 -1.00790 -1.00220 -0.88376 -0.82477 -0.75663 -0.73934 -0.71592 -0.70223 -0.64577 -0.62575 -0.59813 -0.56666 -0.53878 -0.52252 -0.50409 -0.49485 -0.48424 -0.46463 -0.45564 -0.45061 -0.44365 -0.43397 -0.43227 -0.41059 -0.40734 -0.39482 -0.38901 -0.37621 -0.36644 -0.36202 -0.35289 -0.34725 -0.34364 -0.33088 -0.32005 -0.30660 -0.27810 -0.26693 -0.26337 -0.24415 -0.24294 -0.22933 -0.22666 -0.12445 -0.11546 -0.06093 -0.02971 -0.01454 0.06080 0.06561 0.07613 0.09311 0.09436 0.10215 0.11078 0.12548 0.12967 0.14765 0.15070 0.15317 0.15837 0.16303 0.17038 0.17665 0.17923 0.18226 0.18587 0.19303 0.19894 0.21244 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AuxInfo=1/0/N:15,17,11,14,12,10,16,13,7,8,9,5,6,2,1,3,4/E:(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1/rA:29O1O1O1O1NNC3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s7;s9;s8;s6s10;s12s13;s11;s2s5;s16;s10;s11;s11;s12;s14;s5;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.951560 0.000000 7.230769 6.961464 0.000000 6.341434 7.666287 2.283531 0.000000 2.613222 2.360109 6.413503 6.401523 0.000000 6.150999 6.657857 1.292199 1.294495 5.697436 0.000000 2.416783 4.425523 4.820517 4.183067 2.450444 3.788871 0.000000 2.927799 2.990666 5.037361 5.038543 1.398484 4.299315 1.453264 0.000000 1.281142 5.227225 6.136429 5.088196 2.913809 4.991299 1.493909 2.579006 0.000000 3.680819 5.381180 3.637966 2.767118 3.732893 2.480645 1.415955 2.466053 2.512489 0.000000 2.427261 6.737877 6.452774 4.895905 4.440638 5.190260 2.614523 3.961494 1.528222 2.949402 0.000000 4.353568 2.879758 4.180858 4.807688 2.474231 3.778898 2.490362 1.429720 3.874081 2.833032 5.103605 0.000000 4.861814 5.292058 2.373544 2.377490 4.221916 1.475585 2.447995 2.823734 3.806689 1.402834 4.350958 2.430652 0.000000 5.145192 4.215963 2.782671 3.659135 3.745641 2.499853 2.859346 2.457821 4.352974 2.457613 5.264180 1.398783 1.416080 0.000000 2.777182 7.642183 7.986860 6.350875 5.282381 6.718702 3.952301 5.138681 2.560318 4.476663 1.538026 6.414576 5.879494 6.727250 0.000000 3.833227 1.262906 7.216500 7.539140 1.409841 6.689776 3.806963 2.532281 4.306106 4.992552 5.834272 3.041989 5.236653 4.438985 6.585044 0.000000 4.093385 2.452595 8.688341 8.842284 2.447019 8.084839 4.854693 3.809693 4.938427 6.176719 6.410202 4.536781 6.613812 5.925045 6.836262 1.523488 0.000000 4.020570 6.434497 3.934155 2.390050 4.637489 2.650713 2.193934 3.472767 2.744548 1.092215 2.565317 3.924181 2.144154 3.428882 4.078343 5.962541 7.048225 0.000000 3.147519 7.093904 6.118887 4.447965 4.890015 4.853245 2.865185 4.245511 2.155550 2.861918 1.108945 5.234657 4.184121 5.216005 2.185710 6.279513 6.958816 2.299761 0.000000 3.152304 7.095586 6.105839 4.432268 4.891043 4.839662 2.860205 4.243148 2.156123 2.850405 1.108938 5.230481 4.173152 5.208347 2.185754 6.282202 6.963659 2.283509 1.765413 0.000000 5.014146 2.128731 4.854173 5.784449 2.697595 4.669693 3.469698 2.170469 4.745265 3.923774 6.073679 1.090927 3.429566 2.173028 7.305536 2.715012 4.230732 5.015086 6.244169 6.241308 0.000000 6.224935 4.656313 2.443797 3.986548 4.645954 2.701777 3.952259 3.456594 5.445592 3.437775 6.317831 2.176618 2.172126 1.093303 7.798488 5.125921 6.645776 4.310575 6.217140 6.209038 2.528729 0.000000 1.713096 3.273109 7.017184 6.680440 1.045640 6.155232 2.509813 2.041155 2.384072 3.918871 3.872938 3.358646 4.706556 4.498947 4.478490 2.121405 2.555349 4.645779 4.439001 4.440089 3.719603 5.481439 0.000000 2.734583 7.587216 8.483102 6.953103 5.259593 7.240831 4.254129 5.292708 2.830718 4.938704 2.192344 6.618016 6.317145 7.053792 1.102990 6.479952 6.588675 4.658716 2.555453 3.108632 7.439139 8.131934 4.388907 0.000000 3.870934 8.683484 8.366119 6.513491 6.328909 7.075835 4.780655 6.069140 3.508548 5.052468 2.179625 7.270556 6.433313 7.428689 1.104070 7.656128 7.939558 4.439631 2.512166 2.512863 8.215073 8.468034 5.561463 1.792034 0.000000 2.741442 7.589931 8.473403 6.942456 5.261683 7.231393 4.251215 5.291556 2.831816 4.931998 2.192188 6.615294 6.309844 7.048381 1.102958 6.483823 6.595304 4.650323 3.108465 2.554655 7.437466 8.125946 4.391307 1.775660 1.792032 0.000000 3.893200 3.175118 9.016906 9.011625 2.741713 8.337307 4.955647 4.088565 4.842158 6.310784 6.239646 4.961557 6.871941 6.306876 6.530631 2.179376 1.105472 7.106269 6.707238 6.943852 4.776964 7.087778 2.589297 6.116205 7.624530 6.377772 0.000000 5.192118 2.569024 9.325529 9.680734 3.372438 8.836212 5.820517 4.652786 6.010973 7.087713 7.495727 5.145428 7.384947 6.542870 7.933997 2.148314 1.099094 8.009889 8.023817 8.028124 4.626355 7.137331 3.628003 7.670300 9.037541 7.676321 1.796098 0.000000 3.889332 3.177554 9.014475 9.008601 2.738438 8.334689 4.952628 4.086220 4.838968 6.307773 6.236906 4.960406 6.869503 6.305357 6.525340 2.179817 1.105425 7.102957 6.936602 6.711709 4.776724 7.086655 2.581700 6.363275 7.620279 6.117457 1.784171 1.796197 0.000000 0.5310605 0.3265451 0.2029825 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= 188 188 188 188 188 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 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= 8001 NPrTT= 41434 LenC2= 7116 LenP2D= 23452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.29D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -835.203412022238 -834.588519697636 0.614892324603 -832.951519009403 1.637000688233 -835.462806599860 -2.511287590458 -835.635818241424 -0.173011641563 -835.650373643019 -0.014555401595 -835.664814322073 -0.014440679054 -835.668684760706 -0.003870438633 -835.670062131256 -0.001377370550 -835.670120012507 -0.000057881251 -835.670151043569 -0.000031031062 -835.670162123083 -0.000011079513 -835.670168104524 -0.000005981442 -835.670189541347 -0.000021436822 -835.670189604560 -0.000000063214 -835.670189801138 -0.000000196578 -835.670189822354 -0.000000021216 -835.670189867620 -0.000000045266 -835.670189875137 -0.000000007517 -835.670189875259 -0.000000000123 -835.670189875303 -0.000000000044 -835.670189875317 -0.000000000014 -835.670189875 22 8.329128374251e+02 -4.295509511395e+03 1.455644818146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.80091428e+00 -1.08058635e+00 -7.71504499e-02 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 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.075542858 -0.007156820 -0.000591087 0.018074393 0.073507843 0.005138294 0.043763577 0.087744069 0.006237115 0.043557903 -0.086109285 -0.006016484 -0.016202953 -0.005139685 -0.000326931 -0.069006526 -0.003597696 -0.000333082 -0.002031283 -0.000259951 -0.000001668 -0.013006512 0.003429381 0.000221074 0.065904033 0.009429009 0.000735546 0.014882097 -0.008972766 -0.000591627 0.008739446 -0.009120380 -0.000651793 -0.015832640 0.014644717 0.000983980 -0.015340170 0.005121237 0.000324341 0.021750513 0.000789187 0.000077633 -0.005420126 -0.004906505 -0.000319160 -0.002507433 -0.070367721 -0.004912905 -0.021186606 0.002553436 0.000131714 -0.001921864 0.004524233 0.000321150 -0.000830241 0.001524212 0.002389937 -0.000745155 0.001901883 -0.002143900 0.002631588 -0.008407548 -0.000608755 -0.001353663 -0.002485336 -0.000175237 0.012932420 0.010547379 0.000739361 -0.001599006 0.000515075 -0.002924314 0.004169626 -0.003788992 -0.000267813 -0.001570991 0.000100103 0.002960975 0.002026983 -0.002831775 -0.002719845 0.003661776 0.000000422 0.000010793 0.002003674 -0.003187727 0.002312692 0.087744069 0.023456181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -835.693854401952 -835.693901466073 -0.000047064120 -835.693900432799 0.000001033274 -835.693911139397 -0.000010706598 -835.693909657359 0.000001482037 -835.693911360350 -0.000001702991 -835.693911346031 0.000000014319 -835.693911485257 -0.000000139226 -835.693911487953 -0.000000002696 -835.693911488751 -0.000000000797 -835.693911488766 -0.000000000015 -835.693911488811 -0.000000000045 -835.693911489 12 8.318980116024e+02 -4.265810204480e+03 1.441399311943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 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 -18.804118 -18.803466 -18.792557 -18.767088 -14.215415 -14.059106 -10.034000 -10.025538 -10.003032 -9.984063 -9.962332 -9.957819 -9.952813 -9.937539 -9.932239 -9.918728 -9.901436 -1.112707 -0.987388 -0.978126 -0.957293 -0.890495 -0.827527 -0.758593 -0.741611 -0.717786 -0.699740 -0.649666 -0.630890 -0.605975 -0.575359 -0.544903 -0.529116 -0.496639 -0.489468 -0.473475 -0.464412 -0.452229 -0.447107 -0.441443 -0.432558 -0.427628 -0.418407 -0.407024 -0.393207 -0.389573 -0.374156 -0.367270 -0.359119 -0.357583 -0.347653 -0.343490 -0.334074 -0.323152 -0.304767 -0.276535 -0.268601 -0.262564 -0.246542 -0.242712 -0.235816 -0.226451 -0.142933 -0.129666 -0.073253 -0.040136 -0.024590 0.048338 0.059932 0.075131 0.079900 0.085536 0.094759 0.103660 0.120513 0.123451 0.134948 0.142399 0.143487 0.151836 0.154309 0.157778 0.164952 0.173460 0.174443 0.175010 0.180154 0.187894 0.202106 0.209357 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13250 0.85920 0.96731 0.88994 1.05225 1.33699 0.98751 0.21182 0.46018 0.38830 1.13253 0.85918 0.97518 0.86176 1.31709 1.06019 0.99830 0.42484 0.23371 0.37789 1.13276 0.85882 0.99161 0.92948 1.26342 0.98120 1.04047 0.39280 0.24271 0.37128 1.13276 0.85883 0.99059 0.92850 1.27161 0.96845 1.04703 0.40240 0.23947 0.37586 1.15916 0.83104 0.82579 0.76543 0.96757 1.03781 1.11312 0.09479 0.18558 0.45927 1.15966 0.83047 0.89317 0.64929 1.00463 0.94200 0.96360 0.17655 0.05280 0.31347 1.17428 0.81384 0.74183 0.51110 0.91205 0.88881 0.82476 -0.18167 -0.09853 0.25136 1.17444 0.81387 0.76777 0.36431 0.83897 0.94999 0.76124 -0.05842 -0.11120 0.17946 1.17467 0.81370 0.79243 0.35957 0.84982 0.94038 0.65306 0.04073 0.00969 0.17308 1.17435 0.81386 0.75163 0.62609 0.93479 0.95608 0.72860 0.15634 0.13536 0.21269 1.17423 0.81418 0.72434 0.64853 0.90672 0.85756 0.92310 0.16009 0.07811 0.19394 1.17433 0.81402 0.75154 0.56993 0.92466 0.94622 0.75995 0.02471 0.12013 0.23130 1.17433 0.81390 0.76111 0.37824 0.77535 0.95705 0.85953 -0.06986 -0.26687 0.22420 1.17441 0.81395 0.75733 0.59116 0.94209 0.94408 0.71896 0.11627 0.12236 0.20680 1.17422 0.81435 0.72313 0.70019 0.90638 0.86954 0.93526 0.16495 0.15843 0.23531 1.17461 0.81413 0.79744 0.25406 0.90612 0.83814 0.71476 0.06295 0.06398 0.16015 1.17418 0.81430 0.72530 0.72681 0.86405 0.94935 0.93061 0.15009 0.24239 0.20671 0.50833 0.18907 0.50657 0.24771 0.50669 0.24812 0.50114 0.17452 0.50549 0.20197 0.46096 0.15805 0.50876 0.26016 0.51004 0.27092 0.50882 0.26055 0.50347 0.24975 0.50486 0.22953 0.50353 0.25002 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.286013 -0.240652 -0.204558 -0.215505 -0.439561 0.014351 0.162174 0.319582 0.192876 -0.489797 -0.480804 -0.316786 0.393011 -0.387407 -0.681762 0.213662 -0.783778 0.302603 0.245716 0.245187 0.324338 0.292549 0.380987 0.231076 0.219047 0.230623 0.246780 0.265608 0.246453 0.00000 -1.65738007e+00 -1.23576710e+00 -8.86666009e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2126 -3.1410 -0.2254 5.2596 -117.3843 -102.1967 -97.9838 -1.4064 0.1334 -0.0421 -11.5294 3.6582 7.8712 -1.4064 0.1334 -0.0421 -151.6875 -36.7165 22.2512 43.3934 -1.7583 8.2253 10.1555 2.3658 4.6811 2.3759 -4119.3599 -2549.6862 -129.4275 -97.6901 -0.4153 107.0413 -81.6084 -2.4273 -85.5045 -1202.9278 -626.2096 -446.3910 -40.5725 0.4388 15.2400 0 -835.6939115 4.162E-9 5.245E-5 -8.5718267,2.7198124,5.8520144,-1.0456308,0.0991912,-0.0313176 C01 [X(C11H12N2O4)] -1.6573801 -1.2357671 -0.0886666 @ -0.000080465 -0.000040233 0.000066438 0.000016461 0.000106715 -0.000094215 0.000001825 0.000071599 -0.000028918 -0.000001211 -0.000074206 -0.000034546 0.000008381 -0.000055739 0.000119117 0.000029895 -0.000008144 0.000083224 0.000048923 0.000032845 0.000003244 -0.000053800 -0.000008660 -0.000014150 0.000048061 -0.000029873 0.000101879 0.000036627 0.000010311 -0.000021784 -0.000009091 -0.000029245 0.000000676 0.000010582 0.000016267 0.000015941 -0.000091284 0.000029017 -0.000040336 0.000050502 -0.000043603 -0.000008111 -0.000023997 0.000001494 -0.000028994 -0.000027398 -0.000089427 0.000212597 -0.000026162 0.000034418 -0.000066698 -0.000013341 0.000000272 -0.000007799 -0.000004771 0.000006177 -0.000019970 -0.000015404 0.000010301 -0.000013417 0.000015095 -0.000004182 -0.000016741 0.000006692 0.000003338 -0.000005976 0.000036494 0.000063882 -0.000242965 0.000001390 0.000014554 0.000018936 0.000002351 -0.000008274 0.000001358 0.000004241 -0.000001364 0.000015807 0.000005766 -0.000000600 -0.000001950 0.000005399 -0.000005500 0.000002226 0.000018238 -0.000002136 0.000005128 224.12869999999987 AuxInfo=1/0/N:15,17,11,14,12,10,16,13,7,8,9,5,6,2,1,3,4/E:(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1/rA:29O1O1O1O1NNC3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s7;s9;s8;s6s10;s12s13;s11;s2s5;s16;s10;s11;s11;s12;s14;s5;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000294653 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:15,17,11,14,12,10,16,13,7,8,9,5,6,2,1,3,4/E:(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1/rA:29O1O1O1O1NNC3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s7;s9;s8;s6s10;s12s13;s11;s2s5;s16;s10;s11;s11;s12;s14;s5;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22114.inp" -scrdir="/scratch/" chk=000294653-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000294653 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000258 0.000055 0.018215 0.005070 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.322235e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1156.8189752135 194 456 194 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 224.12869999999987 AuxInfo=1/0/N:15,17,11,14,12,10,16,13,7,8,9,5,6,2,1,3,4/E:(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1/rA:29O1O1O1O1NNC3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s7;s9;s8;s6s10;s12s13;s11;s2s5;s16;s10;s11;s11;s12;s14;s5;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.951561 0.000000 7.230769 6.961465 0.000000 6.341434 7.666288 2.283531 0.000000 2.613222 2.360109 6.413504 6.401523 0.000000 6.150999 6.657858 1.292199 1.294494 5.697437 0.000000 2.416783 4.425524 4.820517 4.183067 2.450444 3.788872 0.000000 2.927799 2.990666 5.037362 5.038543 1.398484 4.299316 1.453265 0.000000 1.281142 5.227225 6.136428 5.088196 2.913809 4.991299 1.493908 2.579005 0.000000 3.680818 5.381181 3.637966 2.767118 3.732893 2.480646 1.415955 2.466053 2.512488 0.000000 2.427260 6.737877 6.452774 4.895905 4.440638 5.190261 2.614523 3.961494 1.528222 2.949401 0.000000 4.353569 2.879758 4.180858 4.807688 2.474231 3.778898 2.490362 1.429720 3.874081 2.833033 5.103605 0.000000 4.861813 5.292058 2.373544 2.377490 4.221916 1.475585 2.447995 2.823734 3.806688 1.402835 4.350958 2.430653 0.000000 5.145191 4.215964 2.782671 3.659134 3.745641 2.499852 2.859346 2.457822 4.352973 2.457613 5.264180 1.398783 1.416079 0.000000 2.777181 7.642183 7.986860 6.350875 5.282381 6.718702 3.952300 5.138680 2.560318 4.476662 1.538026 6.414576 5.879494 6.727250 0.000000 3.833227 1.262906 7.216500 7.539140 1.409840 6.689776 3.806963 2.532280 4.306106 4.992552 5.834271 3.041989 5.236652 4.438985 6.585044 0.000000 4.093385 2.452596 8.688342 8.842284 2.447019 8.084839 4.854693 3.809693 4.938428 6.176719 6.410202 4.536781 6.613812 5.925045 6.836261 1.523488 0.000000 4.020569 6.434498 3.934156 2.390050 4.637489 2.650714 2.193934 3.472767 2.744548 1.092215 2.565317 3.924182 2.144154 3.428882 4.078342 5.962541 7.048225 0.000000 3.147519 7.093904 6.118887 4.447966 4.890015 4.853245 2.865185 4.245511 2.155550 2.861918 1.108945 5.234657 4.184121 5.216005 2.185709 6.279513 6.958816 2.299761 0.000000 3.152304 7.095587 6.105840 4.432268 4.891043 4.839662 2.860205 4.243148 2.156123 2.850405 1.108939 5.230481 4.173152 5.208347 2.185753 6.282202 6.963659 2.283508 1.765413 0.000000 5.014146 2.128732 4.854173 5.784449 2.697595 4.669693 3.469698 2.170469 4.745264 3.923774 6.073679 1.090926 3.429566 2.173028 7.305536 2.715012 4.230733 5.015086 6.244169 6.241308 0.000000 6.224935 4.656313 2.443797 3.986548 4.645954 2.701777 3.952260 3.456594 5.445591 3.437776 6.317831 2.176618 2.172127 1.093303 7.798488 5.125921 6.645776 4.310576 6.217141 6.209039 2.528728 0.000000 1.713096 3.273109 7.017185 6.680440 1.045640 6.155233 2.509813 2.041155 2.384072 3.918872 3.872938 3.358646 4.706556 4.498947 4.478490 2.121405 2.555349 4.645779 4.439001 4.440090 3.719603 5.481439 0.000000 2.734583 7.587216 8.483102 6.953103 5.259593 7.240831 4.254129 5.292707 2.830718 4.938704 2.192343 6.618016 6.317145 7.053791 1.102989 6.479952 6.588675 4.658715 2.555453 3.108631 7.439138 8.131934 4.388907 0.000000 3.870934 8.683485 8.366120 6.513491 6.328909 7.075835 4.780655 6.069140 3.508549 5.052468 2.179626 7.270557 6.433313 7.428689 1.104071 7.656128 7.939558 4.439631 2.512166 2.512863 8.215074 8.468034 5.561464 1.792034 0.000000 2.741442 7.589931 8.473403 6.942457 5.261683 7.231394 4.251215 5.291556 2.831816 4.931998 2.192188 6.615294 6.309844 7.048380 1.102958 6.483823 6.595304 4.650322 3.108465 2.554655 7.437466 8.125946 4.391307 1.775660 1.792032 0.000000 3.893200 3.175118 9.016906 9.011625 2.741712 8.337307 4.955646 4.088564 4.842158 6.310784 6.239645 4.961557 6.871941 6.306876 6.530630 2.179376 1.105471 7.106268 6.707237 6.943852 4.776964 7.087778 2.589297 6.116205 7.624530 6.377771 0.000000 5.192118 2.569023 9.325529 9.680734 3.372438 8.836212 5.820517 4.652785 6.010973 7.087712 7.495726 5.145427 7.384946 6.542870 7.933996 2.148314 1.099094 8.009889 8.023816 8.028124 4.626355 7.137330 3.628002 7.670300 9.037541 7.676320 1.796098 0.000000 3.889332 3.177553 9.014475 9.008600 2.738437 8.334688 4.952628 4.086219 4.838967 6.307773 6.236905 4.960405 6.869502 6.305356 6.525339 2.179817 1.105425 7.102957 6.936602 6.711709 4.776724 7.086654 2.581699 6.363275 7.620279 6.117457 1.784171 1.796196 0.000000 C11H12N2O4 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 0 224.12869999999987 AuxInfo=1/0/N:15,17,11,14,12,10,16,13,7,8,9,5,6,2,1,3,4/E:(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1/rA:29O1O1O1O1NNC3C3C3C3CC3C3C3CC3CHHHHHHHHHHHH/rB:;;;;s3s4;;s5s7;s1s7;s7;s9;s8;s6s10;s12s13;s11;s2s5;s16;s10;s11;s11;s12;s14;s5;s15;s15;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5310605 0.3265451 0.2029825 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= 8001 NPrTT= 41434 LenC2= 7116 LenP2D= 23452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.29D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 188 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -835.201147769625 -834.458444706916 0.742703062709 -832.968378509520 1.490066197396 -835.444952144342 -2.476573634822 -835.642392713545 -0.197440569204 -835.666941105258 -0.024548391713 -835.690870965524 -0.023929860266 -835.692006923819 -0.001135958295 -835.693659898854 -0.001652975035 -835.693859973208 -0.000200074354 -835.693913347011 -0.000053373803 -835.693922301831 -0.000008954820 -835.693925161100 -0.000002859269 -835.693891639094 0.000033522006 -835.693891422138 0.000000216956 -835.693891849946 -0.000000427808 -835.693891848866 0.000000001080 -835.693891913898 -0.000000065031 -835.693891931436 -0.000000017538 -835.693891932321 -0.000000000885 -835.693891932328 -0.000000000008 -835.693891932369 -0.000000000041 -835.693891932 22 8.318980538576e+02 -4.265810242498e+03 1.441399321494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614092. 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= 18915 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= 9.09D-15 1.11D-09 XBig12= 8.96D+02 2.47D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.09D-15 1.11D-09 XBig12= 7.92D+02 7.28D+00. 87 vectors produced by pass 2 Test12= 9.09D-15 1.11D-09 XBig12= 1.14D+00 1.15D-01. 87 vectors produced by pass 3 Test12= 9.09D-15 1.11D-09 XBig12= 8.50D-04 5.54D-03. 67 vectors produced by pass 4 Test12= 9.09D-15 1.11D-09 XBig12= 2.42D-07 7.40D-05. 19 vectors produced by pass 5 Test12= 9.09D-15 1.11D-09 XBig12= 3.18D-11 7.56D-07. 2 vectors produced by pass 6 Test12= 9.09D-15 1.11D-09 XBig12= 6.73D-15 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 436 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.849 -0.485 187.923 0.006 0.019 71.433 519.693 -8.960 427.222 0.012 0.060 111.945 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1645.200S 2018-04-17T09:54:50.000+02:00 -18.80412 -18.80346 -18.79256 -18.76708 -14.21542 -14.05910 -10.03399 -10.02554 -10.00303 -9.98407 -9.96233 -9.95782 -9.95282 -9.93754 -9.93224 -9.91872 -9.90144 -1.11271 -0.98739 -0.97812 -0.95729 -0.89049 -0.82753 -0.75859 -0.74161 -0.71779 -0.69974 -0.64967 -0.63089 -0.60598 -0.57536 -0.54490 -0.52911 -0.49664 -0.48947 -0.47348 -0.46441 -0.45223 -0.44711 -0.44144 -0.43256 -0.42763 -0.41841 -0.40702 -0.39321 -0.38957 -0.37415 -0.36727 -0.35912 -0.35758 -0.34766 -0.34349 -0.33407 -0.32315 -0.30477 -0.27654 -0.26860 -0.26256 -0.24654 -0.24271 -0.23582 -0.22645 -0.14293 -0.12967 -0.07325 -0.04014 -0.02459 0.04833 0.05993 0.07513 0.07990 0.08554 0.09476 0.10365 0.12052 0.12345 0.13495 0.14240 0.14348 0.15183 0.15431 0.15779 0.16496 0.17346 0.17444 0.17501 0.18015 0.18790 0.20212 0.20936 0.22729 0.23812 0.24289 0.24518 0.25422 0.25657 0.26267 0.27138 0.27747 0.28267 0.28341 0.29595 0.30906 0.31699 0.32310 0.32811 0.33430 0.34960 0.35296 0.36018 0.36626 0.37275 0.37691 0.38495 0.40915 0.41723 0.43471 0.43715 0.44195 0.47521 0.48121 0.48951 0.49303 0.51198 0.52467 0.53435 0.53537 0.56245 0.58302 0.59090 0.59466 0.61374 0.62210 0.65379 0.66030 0.67210 0.68042 0.71678 0.72522 0.73784 0.75016 0.76006 0.80236 0.81871 0.82416 0.86377 0.87080 0.87836 0.90554 0.91538 0.94220 0.95195 0.98315 0.99167 1.03745 1.04180 1.06018 1.06558 1.07386 1.08085 1.08908 1.09957 1.13336 1.15932 1.16438 1.21943 1.26129 1.27862 1.32320 1.34544 1.40616 1.41801 1.46298 1.54202 1.65663 1.66744 1.75409 22.26074 22.38760 22.49736 22.54340 22.55696 22.59702 22.60405 22.63511 22.65607 22.69323 22.74823 31.34162 31.48996 41.44468 41.50903 41.52055 41.55673 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.285975 -0.240708 -0.204558 -0.215501 -0.439500 0.014353 0.162538 0.319608 0.192758 -0.489962 -0.480825 -0.316941 0.392940 -0.387337 -0.681755 0.213729 -0.783739 0.302587 0.245721 0.245199 0.324317 0.292537 0.380966 0.231074 0.219046 0.230622 0.246764 0.265606 0.246436 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N C C C C C C C C C C C -0.285975 -0.240708 -0.204558 -0.215501 -0.058535 0.014353 0.162538 0.319608 0.192758 -0.187376 0.010095 0.007376 0.392940 -0.094800 -0.001013 0.213729 -0.024932 0.00000 -1.60135405e+00 1.31041504e+00 -8.20253778e-04 2.43849037e+02 -4.84841547e-01 1.87923373e+02 5.85543145e-03 1.85074274e-02 7.14325373e+01 -45.6130 -8.5279 -4.1421 0.0003 0.0005 0.0010 2.4909 45.8620 54.4365 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 -45.5777 45.8518 54.4353 63.3541 90.2266 97.9630 119.0027 124.7642 149.5702 166.3215 197.1075 233.3311 266.3286 289.8160 312.0670 320.1516 391.2341 413.2904 428.7027 467.6933 507.9663 526.2700 573.5641 590.3179 595.1595 651.0158 667.4403 691.9978 733.1281 752.4049 802.3868 815.2265 854.4330 883.0952 924.8864 943.2797 967.3817 983.9055 991.0860 1019.2696 1021.4142 1038.1183 1072.1198 1082.4298 1111.1494 1131.8251 1205.5946 1212.4293 1232.6783 1254.2888 1261.0527 1298.1040 1331.0801 1362.7172 1381.4583 1388.3080 1399.4228 1420.6226 1437.0061 1443.5341 1455.0586 1463.3108 1469.5297 1477.8789 1518.4806 1570.6704 1580.5945 1621.2967 1645.3262 2976.2096 2993.7838 3002.5988 3021.9638 3078.3681 3099.9521 3105.6658 3128.4991 3140.3861 3177.5309 3184.4540 3195.9925 1.0480 5.3929 7.9492 5.8230 2.4969 2.7304 3.8510 6.5970 3.0450 5.4173 1.4089 5.1925 6.2148 5.3693 5.3392 5.8472 7.6869 5.5563 3.3669 6.2155 3.1992 5.8355 2.8146 2.9547 5.6623 4.9939 6.1763 6.2501 6.8065 3.5400 4.8392 1.5223 5.8720 1.4576 5.8278 1.4451 4.4070 1.1168 1.7068 1.6141 1.3154 1.6657 1.6359 2.2294 2.9721 1.4728 5.1441 3.1259 2.5055 1.1727 1.9671 1.9946 2.1149 9.2783 1.2623 4.3354 1.2347 2.9720 2.0914 1.3325 1.3808 1.0460 1.0390 1.0580 3.1759 4.5013 5.0607 6.1738 3.0730 1.0607 1.0382 1.0363 1.0978 1.0977 1.1005 1.1001 1.0839 1.0989 1.0905 1.0913 1.0966 0.0013 0.0067 0.0139 0.0138 0.0120 0.0154 0.0321 0.0605 0.0401 0.0883 0.0323 0.1666 0.2597 0.2657 0.3064 0.3531 0.6932 0.5592 0.3646 0.8010 0.4864 0.9522 0.5455 0.6066 1.1817 1.2470 1.6211 1.7634 2.1554 1.1808 1.8357 0.5961 2.5258 0.6697 2.9372 0.7576 2.4299 0.6370 0.9878 0.9880 0.8086 1.0577 1.1079 1.5390 2.1620 1.1116 4.4052 2.7073 2.2431 1.0870 1.8431 1.9802 2.2078 10.1515 1.4194 4.9232 1.4247 3.5339 2.5445 1.6359 1.7224 1.3196 1.3220 1.3615 4.3145 6.5427 7.4491 9.5615 4.9013 5.5354 5.4824 5.5044 5.9068 6.1288 6.2306 6.2514 6.2503 6.3853 6.4871 6.5203 6.5996 1.1092 0.0029 0.5349 0.0083 1.3486 12.1756 3.7024 2.6775 0.2850 0.1077 0.3950 5.3902 1.1062 0.7564 3.0956 0.9302 10.6499 0.1595 1.0500 11.9224 6.9185 3.2724 0.0175 0.0041 2.2297 12.4580 24.4683 21.5765 14.5944 0.4576 1.4575 8.6921 11.0122 45.8460 2.7988 12.2751 34.2352 71.1162 57.3238 3.9815 1.1106 20.9018 2.1060 19.1676 25.9656 26.3663 585.2313 388.8464 9.4545 0.4847 53.4339 44.5824 181.7079 115.7982 39.8926 105.2585 39.9385 28.4338 82.6177 43.9633 35.7103 19.2225 13.8366 9.5988 412.7552 50.6938 379.5618 206.0755 26.3957 24.9316 2.2353 26.0736 5.1625 9.4248 27.5856 27.5325 264.3623 6.6701 5.6093 2.8668 7.6882 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 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