Gaussian 09 GINC-KIMIK2069 CBGUSER 000296622 EM64L-G09RevD.01 22-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 208.12929999999994 0 1 AuxInfo=1/0/N:16,8,15,10,13,9,12,14,7,6,11,4,5,1,2,3/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:26O1O1O1NNC3C3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;s4;s6;s4;s4;s6;s1s7;s7;s9s11;s5s12;s10s14;s8;s8;s8;s9;s10;s12;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15331.inp" -scrdir="/scratch/" chk=000296622.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296622 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 14 15 16 16 16 11 5 5 6 8 9 14 7 10 11 12 16 17 18 13 19 15 20 13 14 21 22 15 23 24 25 26 1.2152 1.2226 1.2194 1.4041 1.4939 1.4125 1.4682 1.4196 1.4257 1.4876 1.4026 1.5236 1.1163 1.1147 1.3494 1.0974 1.3788 1.0894 1.4694 1.3968 1.1037 1.0908 1.4168 1.0979 1.0991 1.098 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 2 2 3 4 4 7 6 6 11 4 4 4 16 16 17 4 4 13 6 6 15 1 1 7 7 7 14 9 9 11 5 5 12 10 10 14 8 8 8 24 24 25 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 16 16 16 8 9 9 3 14 14 7 10 10 11 12 12 16 17 18 17 18 18 13 19 19 15 20 20 7 13 13 14 21 21 11 22 22 12 15 15 14 23 23 24 25 26 25 26 26 121.5949 120.2364 117.8192 124.7045 117.3879 117.9076 119.4091 121.0512 119.5307 121.4776 119.7812 118.741 111.4711 109.0626 108.7402 110.7254 110.713 105.9522 122.0822 115.5567 122.3551 120.0873 120.2477 119.6649 122.2703 123.3674 114.3623 119.9126 119.3401 120.7473 122.3538 121.9884 115.6578 120.2688 119.1518 120.5794 120.1079 121.0731 118.819 112.1158 112.2398 111.0915 106.6681 107.1925 107.2262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 6 6 6 9 9 9 6 6 8 8 2 2 3 3 4 4 10 10 4 4 7 7 6 6 12 12 6 6 11 11 4 4 4 17 17 17 18 18 18 4 4 19 19 6 6 20 20 1 1 7 7 7 7 21 21 5 5 12 12 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 6 6 6 6 8 8 8 8 8 8 9 9 9 9 14 14 14 14 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 15 15 15 15 13 13 13 13 14 14 14 14 15 15 15 15 7 10 7 10 16 17 18 16 17 18 13 19 13 19 12 15 12 15 11 12 11 12 15 20 15 20 1 13 1 13 14 21 14 21 24 25 26 24 25 26 24 25 26 11 22 11 22 14 23 14 23 9 22 9 22 5 15 5 15 10 23 10 23 -176.3172 4.7777 -3.2534 177.8415 85.0737 -37.4913 -152.5972 -88.1513 149.2836 34.1777 3.174 -177.6943 176.495 -4.3732 179.8711 -0.0871 -0.1061 179.9357 1.5453 -178.5857 -179.5327 0.3363 178.55 -1.329 -0.3538 179.7672 -179.8168 0.292 0.3129 -179.5783 -0.1584 179.8775 179.7142 -0.2499 -59.3623 60.6814 -179.2767 62.243 -177.7133 -57.6714 179.4515 -60.5048 59.5371 -1.2444 178.6941 179.6828 -0.3787 0.191 -179.881 -179.9293 -0.0013 179.6493 -0.2928 -0.4608 179.597 -179.964 -0.0064 -0.0005 179.9572 179.9479 0.0183 -0.0102 -179.9398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 156 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= 6786 NPrTT= 35346 LenC2= 6183 LenP2D= 21132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.50D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00454 0.00593 0.00789 0.01097 0.01236 0.01604 0.01629 0.01653 0.01864 0.01965 0.01969 0.02036 0.02059 0.02095 0.02168 0.02211 0.02383 0.03891 0.04146 0.05337 0.05514 0.05705 0.09540 0.09614 0.12774 0.14060 0.15555 0.16000 0.16000 0.16001 0.16015 0.16070 0.16084 0.17881 0.22010 0.22494 0.22617 0.24135 0.24632 0.24894 0.24991 0.25000 0.25032 0.25325 0.26024 0.28648 0.30164 0.32169 0.32398 0.33172 0.33206 0.33487 0.33855 0.33908 0.33934 0.33984 0.34216 0.34546 0.34741 0.34986 0.38457 0.40111 0.42111 0.42609 0.43839 0.45376 0.45665 0.48572 0.53366 0.65355 0.94813 0.96899 RFO step: Lambda=-3.89863378D-06. 1 2 3 0.00183150 0.00000608 0.00000000 0.00000531 0.00000062 0.00000062 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 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 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 2.41235 2.44689 2.43842 2.65684 2.81438 2.63569 2.79527 2.71695 2.70225 2.82906 2.67072 2.91527 2.08607 2.08585 2.60177 2.06756 2.64062 2.06422 2.76014 2.64779 2.06832 2.06461 2.68068 2.06531 2.08491 2.08590 2.08748 2.12365 2.09026 2.06828 2.16516 2.05419 2.06384 2.07981 2.12124 2.08212 2.12540 2.08675 2.07103 1.97366 1.90091 1.86994 1.93905 1.91775 1.85769 2.15779 2.00590 2.11948 2.10394 2.10870 2.07055 2.13198 2.15707 1.99405 2.09059 2.06934 2.12326 2.11892 2.09618 2.06807 2.08975 2.07302 2.12041 2.08252 2.12055 2.08011 1.95180 1.93490 1.91682 1.88413 1.88695 1.88735 -3.11073 0.03632 -0.01784 3.12920 1.41112 -0.75366 -2.75648 -1.68235 2.43605 0.43323 0.01269 -3.13443 3.10711 -0.04000 3.13680 -0.00221 -0.00537 3.13880 0.01623 -3.12797 -3.13070 0.00830 3.12627 -0.01626 -0.00987 3.13079 -3.13684 -0.00847 0.00734 3.13570 -0.00210 3.14041 3.13697 -0.00370 -1.06083 1.04282 3.12745 1.08292 -3.09662 -1.01199 3.13402 -1.04552 1.03911 -0.00501 3.13285 -3.14073 -0.00288 0.00512 -3.13872 -3.13555 0.00378 3.13088 -0.00704 0.00273 -3.13519 3.14150 -0.00275 -0.00104 3.13789 3.14022 0.00083 0.00126 -3.13813 -0.00005 0.00004 -0.00004 0.00000 -0.00002 0.00000 -0.00004 0.00006 0.00009 0.00010 -0.00004 -0.00005 -0.00010 -0.00004 0.00002 -0.00001 -0.00002 0.00000 0.00012 0.00009 -0.00001 0.00003 0.00006 0.00002 0.00007 0.00006 0.00004 0.00011 -0.00001 -0.00010 -0.00003 0.00000 0.00002 0.00000 0.00005 -0.00005 0.00004 0.00001 -0.00004 -0.00002 0.00004 -0.00004 -0.00002 0.00006 -0.00003 0.00005 -0.00007 0.00002 0.00002 0.00002 -0.00004 0.00007 0.00001 -0.00007 0.00008 -0.00003 -0.00006 0.00001 0.00004 -0.00005 0.00006 0.00006 -0.00011 0.00006 -0.00002 -0.00004 -0.00007 0.00001 0.00003 0.00003 0.00001 -0.00001 -0.00001 -0.00004 -0.00006 -0.00009 -0.00006 -0.00006 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00006 -0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00002 -0.00009 -0.00005 -0.00006 -0.00002 0.00004 0.00001 0.00001 -0.00002 -0.00030 0.00025 -0.00034 0.00020 0.00002 -0.00001 0.00006 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00014 0.00008 0.00012 0.00006 0.00000 -0.00001 0.00003 0.00002 0.00028 0.00035 -0.00027 -0.00021 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00028 -0.00026 -0.00012 0.00012 0.00031 0.00021 0.00169 0.00001 0.00016 -0.00023 0.00009 -0.00008 0.00005 0.00025 -0.00031 0.00011 0.00010 -0.00012 0.00014 -0.00050 0.00013 -0.00002 -0.00048 0.00000 -0.00009 -0.00012 -0.00011 0.00076 -0.00008 -0.00070 0.00032 -0.00009 -0.00022 -0.00006 0.00046 -0.00040 0.00009 0.00026 -0.00035 -0.00016 -0.00005 0.00066 -0.00018 -0.00008 -0.00016 0.00001 0.00007 -0.00007 0.00031 0.00003 -0.00034 -0.00010 0.00017 -0.00003 -0.00040 0.00014 0.00027 0.00005 -0.00001 -0.00004 -0.00034 -0.00038 0.00071 -0.00049 0.00010 0.00039 -0.00006 -0.00004 -0.00018 0.00008 0.00015 0.00006 -0.00102 -0.00125 -0.00174 -0.00196 -0.00017 0.00022 0.00009 0.00053 0.00091 0.00078 0.00131 0.00148 0.00066 0.00083 0.00041 0.00027 -0.00029 -0.00043 -0.00134 -0.00029 -0.00112 -0.00007 0.00022 -0.00002 0.00000 -0.00024 -0.00656 0.00457 -0.00761 0.00352 0.00007 -0.00017 0.00109 0.00085 0.00068 0.00072 0.00066 0.00036 0.00039 0.00033 0.00001 0.00004 -0.00002 0.00236 0.00118 0.00218 0.00100 0.00007 -0.00006 0.00030 0.00017 0.00627 0.00743 -0.00504 -0.00388 -0.00014 0.00000 0.00010 0.00024 0.00007 0.00020 -0.00007 0.00006 0.00036 0.00035 0.00011 -0.00025 -0.00047 -0.00029 -0.00249 0.00002 -0.00019 0.00040 -0.00019 0.00007 -0.00014 -0.00042 0.00044 -0.00017 -0.00017 0.00019 -0.00010 0.00079 -0.00018 0.00007 0.00074 0.00004 0.00020 0.00024 0.00020 -0.00105 0.00005 0.00096 -0.00054 0.00015 0.00039 0.00011 -0.00065 0.00055 -0.00008 -0.00039 0.00047 0.00028 0.00020 -0.00115 0.00029 0.00020 0.00012 0.00006 -0.00021 0.00015 -0.00044 0.00000 0.00044 0.00027 -0.00019 -0.00004 0.00068 -0.00023 -0.00045 -0.00009 0.00011 -0.00002 0.00056 0.00059 -0.00115 0.00076 -0.00016 -0.00060 -0.00007 0.00006 0.00030 -0.00004 -0.00019 -0.00008 0.00158 0.00117 0.00044 0.00003 -0.00166 -0.00239 -0.00202 -0.00051 -0.00124 -0.00088 -0.00012 0.00064 -0.00128 -0.00052 -0.00055 -0.00046 0.00036 0.00046 -0.00088 -0.00085 -0.00048 -0.00046 0.00079 0.00052 0.00038 0.00011 -0.00181 0.00093 -0.00184 0.00091 0.00036 -0.00015 0.00038 -0.00012 -0.00125 -0.00130 -0.00117 -0.00056 -0.00061 -0.00047 -0.00011 -0.00016 -0.00003 0.00022 0.00027 -0.00058 -0.00054 -0.00020 -0.00017 0.00006 0.00009 0.00220 0.00215 -0.00060 -0.00065 -0.00008 -0.00017 0.00044 0.00035 0.00000 -0.00003 0.00009 0.00006 0.00007 0.00009 0.00000 -0.00013 -0.00016 -0.00008 -0.00081 0.00002 -0.00003 0.00018 -0.00010 -0.00001 -0.00009 -0.00017 0.00013 -0.00006 -0.00007 0.00007 0.00003 0.00028 -0.00005 0.00005 0.00026 0.00003 0.00011 0.00012 0.00009 -0.00030 -0.00003 0.00025 -0.00022 0.00006 0.00016 0.00005 -0.00019 0.00015 0.00001 -0.00013 0.00012 0.00012 0.00015 -0.00050 0.00011 0.00012 -0.00004 0.00007 -0.00014 0.00008 -0.00013 0.00003 0.00009 0.00016 -0.00002 -0.00007 0.00027 -0.00009 -0.00019 -0.00004 0.00010 -0.00006 0.00022 0.00022 -0.00044 0.00027 -0.00007 -0.00021 -0.00013 0.00003 0.00012 0.00004 -0.00004 -0.00002 0.00056 -0.00008 -0.00130 -0.00194 -0.00183 -0.00217 -0.00194 0.00002 -0.00033 -0.00010 0.00119 0.00213 -0.00062 0.00031 -0.00014 -0.00019 0.00007 0.00002 -0.00222 -0.00114 -0.00160 -0.00052 0.00101 0.00051 0.00038 -0.00013 -0.00838 0.00551 -0.00945 0.00443 0.00042 -0.00032 0.00147 0.00073 -0.00057 -0.00058 -0.00051 -0.00019 -0.00021 -0.00014 -0.00010 -0.00012 -0.00004 0.00258 0.00145 0.00159 0.00046 -0.00013 -0.00023 0.00037 0.00027 0.00847 0.00958 -0.00564 -0.00453 -0.00022 -0.00017 0.00054 0.00059 0.00007 0.00017 0.00002 0.00012 2.41242 2.44698 2.43842 2.65671 2.81423 2.63562 2.79446 2.71697 2.70222 2.82924 2.67062 2.91526 2.08598 2.08568 2.60190 2.06750 2.64055 2.06429 2.76017 2.64808 2.06827 2.06465 2.68093 2.06535 2.08502 2.08602 2.08756 2.12335 2.09023 2.06853 2.16493 2.05425 2.06400 2.07986 2.12105 2.08227 2.12541 2.08662 2.07115 1.97378 1.90106 1.86945 1.93916 1.91787 1.85765 2.15787 2.00576 2.11955 2.10381 2.10873 2.07064 2.13214 2.15706 1.99399 2.09086 2.06925 2.12308 2.11888 2.09628 2.06801 2.08997 2.07324 2.11998 2.08280 2.12049 2.07990 1.95167 1.93493 1.91694 1.88417 1.88690 1.88733 -3.11017 0.03624 -0.01914 3.12727 1.40930 -0.75583 -2.75842 -1.68234 2.43572 0.43313 0.01388 -3.13230 3.10649 -0.03969 3.13666 -0.00239 -0.00530 3.13883 0.01400 -3.12911 -3.13230 0.00777 3.12728 -0.01575 -0.00949 3.13066 3.13797 -0.00296 -0.00211 3.14014 -0.00168 3.14010 3.13844 -0.00297 -1.06140 1.04224 3.12694 1.08273 -3.09683 -1.01212 3.13392 -1.04564 1.03907 -0.00243 3.13430 -3.13914 -0.00241 0.00500 -3.13895 -3.13519 0.00405 3.13935 0.00254 -0.00291 -3.13972 3.14128 -0.00292 -0.00050 3.13848 3.14029 0.00100 0.00128 -3.13801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000348 0.000082 0.009888 0.001831 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.259101e-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 1 2 3 4 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 13 14 15 16 16 16 11 5 5 6 8 9 14 7 10 11 12 16 17 18 13 19 15 20 13 14 21 22 15 23 24 25 26 1.2766 1.2948 1.2904 1.4059 1.4893 1.3947 1.4792 1.4377 1.43 1.4971 1.4133 1.5427 1.1039 1.1038 1.3768 1.0941 1.3974 1.0923 1.4606 1.4012 1.0945 1.0925 1.4186 1.0929 1.1033 1.1038 1.1046 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 6 6 8 2 2 3 4 4 7 6 6 11 4 4 4 16 16 17 4 4 13 6 6 15 1 1 7 7 7 14 9 9 11 5 5 12 10 10 14 8 8 8 24 24 25 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 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 16 16 16 8 9 9 3 14 14 7 10 10 11 12 12 16 17 18 17 18 18 13 19 19 15 20 20 7 13 13 14 21 21 11 22 22 12 15 15 14 23 23 24 25 26 25 26 26 121.6761 119.763 118.5038 124.0544 117.6965 118.2491 119.164 121.5383 119.2969 121.7764 119.5619 118.6616 113.0822 108.9141 107.1399 111.0992 109.8789 106.438 123.6325 114.9296 121.4372 120.5468 120.8197 118.6335 122.1533 123.5912 114.2509 119.7818 118.5642 121.654 121.4054 120.1024 118.4918 119.7339 118.7753 121.4906 119.3198 121.4988 119.1813 111.8297 110.8618 109.8255 107.9526 108.114 108.1372 -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 = 0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 8 9 9 6 6 6 9 9 9 6 6 8 8 2 2 3 3 4 4 10 10 4 4 7 7 6 6 12 12 6 6 11 11 4 4 4 17 17 17 18 18 18 4 4 19 19 6 6 20 20 1 1 7 7 7 7 21 21 5 5 12 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 6 6 6 6 8 8 8 8 8 8 9 9 9 9 14 14 14 14 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 15 15 15 15 13 13 13 13 14 14 14 14 15 15 15 7 10 7 10 16 17 18 16 17 18 13 19 13 19 12 15 12 15 11 12 11 12 15 20 15 20 1 13 1 13 14 21 14 21 24 25 26 24 25 26 24 25 26 11 22 11 22 14 23 14 23 9 22 9 22 5 15 5 15 10 23 10 -178.2314 2.081 -1.0223 179.2901 80.8514 -43.1817 -157.9346 -96.3917 139.5751 24.8222 0.727 -179.5894 178.0243 -2.2921 179.7256 -0.1264 -0.3079 179.8401 0.9296 -179.2194 -179.3757 0.4753 179.1219 -0.9316 -0.5653 179.3812 180.2726 -0.4853 0.4203 179.6624 -0.1205 179.9324 179.7352 -0.2119 -60.7811 59.7491 179.1896 62.0468 -177.4231 -57.9826 179.566 -59.9038 59.5367 -0.287 179.4989 -179.9507 -0.1648 0.2936 -179.8355 -179.6541 0.2168 179.3862 -0.4031 0.1564 -179.6329 179.9948 -0.1574 -0.0598 179.788 179.9213 0.0474 0.072 -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 = 0.0|-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 = -0.0001|-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 = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-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 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 0 208.12929999999994 AuxInfo=1/0/N:16,8,15,10,13,9,12,14,7,6,11,4,5,1,2,3/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:26O1O1O1NNC3C3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;s4;s6;s4;s4;s6;s1s7;s7;s9s11;s5s12;s10s14;s8;s8;s8;s9;s10;s12;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 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2.816979 4.303184 4.872088 1.378780 4.304418 2.443750 5.103698 1.416846 0.000000 6.254840 7.422300 7.920647 2.493867 7.061754 3.304266 4.526715 1.523600 3.287100 3.510346 5.082375 5.587586 4.467329 5.692931 4.786828 0.000000 6.105498 6.589656 7.252860 2.137077 6.310595 2.696407 4.086385 1.116271 3.358374 2.588416 4.908534 5.031887 4.514219 4.957367 3.902243 2.184301 0.000000 6.030128 8.012805 8.326203 2.131758 7.540396 3.388594 4.547530 1.114719 2.607541 3.929102 4.841053 5.789516 3.940596 6.097346 5.299370 2.182968 1.781187 0.000000 4.505864 8.333104 8.052518 2.129984 7.560731 3.402271 3.908462 2.605712 1.097390 4.591841 3.480839 5.310777 2.147120 6.111500 5.809839 3.287017 3.593102 2.302167 0.000000 5.790199 4.758922 5.682780 2.711577 4.625641 2.187355 3.447878 2.566984 4.117624 1.089448 4.719389 3.908514 4.897433 3.410162 2.138878 3.049176 1.943991 3.569583 4.757577 0.000000 2.501699 3.930600 2.464442 4.604046 2.719942 3.439364 2.168519 5.947419 4.853039 3.922802 2.680648 1.103729 4.130198 2.178408 3.448778 6.553670 6.078036 6.703129 5.943629 5.012241 0.000000 2.610237 8.165378 7.240242 3.416328 7.132683 3.928534 3.463820 4.626804 2.137844 5.354203 2.176473 4.648980 1.090839 5.872719 6.165686 5.276964 5.461383 4.640343 2.514566 5.974533 4.815193 0.000000 6.118554 2.396964 3.891521 4.620118 2.680502 3.435522 3.914456 4.960097 5.862534 2.160780 5.401646 3.426724 6.178745 2.170825 1.097886 5.333385 4.383231 5.965225 6.744697 2.484638 4.340399 7.248374 0.000000 6.166384 6.660288 7.259671 2.774539 6.368824 3.115000 4.284351 2.188679 3.740084 3.051076 5.048344 5.140953 4.726398 5.087976 4.158665 1.099112 2.564537 3.111893 4.002303 2.638482 6.120520 5.618744 4.627706 0.000000 6.117968 8.070958 8.340683 2.786039 7.593997 3.741411 4.743409 2.189339 3.111109 4.248180 5.007888 5.898067 4.211475 6.210227 5.490697 1.097971 3.113156 2.553710 2.928423 3.982811 6.758082 4.856750 6.141742 1.762348 0.000000 7.334660 8.116195 8.808690 3.450946 7.877412 4.265413 5.556916 2.175048 4.239687 4.258513 6.151538 6.573708 5.484625 6.552285 5.507290 1.097954 2.519707 2.530486 4.069972 3.566766 7.573819 6.253991 5.896760 1.768319 1.767785 0.000000 0.8843750 0.3669180 0.2665415 -9.99126 -9.98330 -9.98009 -9.97766 -9.96880 -9.94395 -9.94181 -9.93792 -9.93749 -9.92117 -9.91799 -1.16903 -0.99812 -0.96925 -0.93091 -0.82552 -0.76438 -0.75450 -0.72036 -0.70798 -0.66230 -0.61326 -0.60520 -0.58176 -0.55623 -0.51312 -0.50035 -0.49990 -0.49278 -0.46583 -0.44808 -0.44187 -0.43607 -0.42884 -0.41964 -0.41043 -0.40202 -0.38763 -0.37228 -0.36647 -0.35748 -0.35124 -0.34371 -0.33261 -0.33023 -0.27330 -0.27078 -0.26015 -0.25770 -0.23844 -0.21257 -0.20211 -0.12133 -0.09339 -0.05736 -0.03957 0.03115 0.04485 0.05404 0.07171 0.07741 0.08466 0.09587 0.10821 0.11451 0.12653 0.13407 0.13867 0.14872 0.15961 0.16272 0.16732 0.17288 0.19038 0.20190 0.21179 0.21486 0.22142 0.23002 0.23922 0.25250 0.25807 0.27109 0.27959 0.28378 0.28685 0.29723 0.30515 0.31774 0.32207 0.33203 0.33715 0.34149 0.34625 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85925 0.97026 0.84263 1.28826 1.12751 0.99556 0.40556 0.24097 0.34979 1.13259 0.85894 0.98104 0.90491 1.26846 1.03060 1.05304 0.37082 0.23241 0.35931 1.13260 0.85893 0.98259 0.90481 1.29669 1.00939 1.04395 0.38369 0.21533 0.34979 1.15916 0.83107 0.82012 0.73581 0.96661 0.97022 1.14594 0.04635 0.10105 0.40751 1.15948 0.83052 0.90031 0.55709 1.03362 0.96864 0.98639 0.18901 0.05293 0.29244 1.17436 0.81381 0.76467 0.34914 0.82674 0.96142 0.79545 -0.02365 -0.17337 0.18238 1.17428 0.81373 0.74932 0.48022 0.92511 0.90818 0.80554 -0.08323 -0.18073 0.24063 1.17433 0.81427 0.73446 0.64802 0.90801 0.80112 0.92035 0.17467 0.09195 0.10954 1.17441 0.81409 0.76664 0.44213 0.92834 0.87437 0.78643 0.10464 0.02996 0.23087 1.17429 0.81405 0.74853 0.51702 0.92941 0.92434 0.79798 0.03250 0.09864 0.25914 1.17444 0.81385 0.78666 0.26688 0.92746 0.88673 0.73454 0.02454 0.08768 0.16755 1.17436 0.81390 0.75305 0.61235 0.93500 0.96529 0.71895 0.20686 0.16599 0.18272 1.17431 0.81403 0.74812 0.55074 0.91713 0.93831 0.79402 0.06624 0.08513 0.24756 1.17432 0.81393 0.76290 0.37099 0.78707 0.95584 0.85811 -0.03444 -0.28870 0.22698 1.17437 0.81397 0.75277 0.58916 0.94220 0.94067 0.73955 0.13523 0.12608 0.20941 1.17420 0.81438 0.72655 0.67426 0.93505 0.92392 0.87080 0.22812 0.20532 0.11661 0.51117 0.26065 0.51002 0.25955 0.51254 0.25036 0.51757 0.24245 0.49611 0.17914 0.50905 0.23538 0.50508 0.20876 0.51108 0.24405 0.51163 0.24879 0.51041 0.25727 -8.5887 -5.6941 -0.7194 10.3299 -96.5477 -98.6423 -92.6577 5.7360 0.0427 -0.4008 -0.5985 -2.6930 3.2915 5.7360 0.0427 -0.4008 -150.9795 -49.2581 -0.1500 -15.8470 5.3207 -8.2229 14.7777 4.8889 -7.1985 -1.8018 -3639.4081 -1588.2744 -174.3988 17.2927 0.9816 -10.3890 -2.8274 4.0788 2.5289 -783.7852 -578.4516 -277.2217 -0.7775 1.2906 -6.2794 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 0 208.12929999999994 AuxInfo=1/0/N:16,8,15,10,13,9,12,14,7,6,11,4,5,1,2,3/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:26O1O1O1NNC3C3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;s4;s6;s4;s4;s6;s1s7;s7;s9s11;s5s12;s10s14;s8;s8;s8;s9;s10;s12;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.427334 0.000000 4.971506 2.283169 0.000000 4.188136 6.405075 6.419615 0.000000 5.181051 1.294838 1.290358 5.703656 0.000000 3.729566 5.024739 5.045757 1.405939 4.297908 0.000000 2.430014 4.810378 4.198934 2.452319 3.788494 1.437747 0.000000 5.675179 7.099057 7.506927 1.489308 6.621203 2.528588 3.835079 0.000000 3.651017 7.370270 6.997654 1.394749 6.497482 2.422572 2.799386 2.479097 0.000000 4.904227 4.162626 4.808075 2.474808 3.774668 1.429967 2.474672 2.936721 3.742141 0.000000 1.276561 6.132074 5.109354 2.911663 4.993893 2.564233 1.497074 4.398682 2.474816 3.861284 0.000000 2.858760 3.645595 2.786016 3.740298 2.491409 2.463628 1.413285 4.992037 4.212624 2.834818 2.503641 0.000000 2.413741 7.294440 6.499608 2.442960 6.248769 2.856237 2.484117 3.775102 1.376798 4.286178 1.460603 3.783390 0.000000 4.259294 2.375932 2.379038 4.224488 1.479193 2.818778 2.434697 5.177919 5.050844 2.430271 3.793813 1.401152 4.918609 0.000000 5.119936 2.765575 3.654174 3.746552 2.494085 2.455304 2.844175 4.334073 4.877735 1.397356 4.340916 2.460084 5.135968 1.418553 0.000000 6.417846 7.419667 7.981393 2.529716 7.047592 3.305793 4.571533 1.542696 3.394079 3.453734 5.180873 5.614768 4.605517 5.674848 4.745475 0.000000 6.166588 6.725431 7.383153 2.121902 6.395691 2.717409 4.108142 1.103900 3.294765 2.673473 4.910739 5.077407 4.493509 5.024359 4.003927 2.196497 0.000000 6.062662 8.104531 8.402282 2.098879 7.576026 3.376461 4.533964 1.103782 2.533666 3.958787 4.813475 5.795295 3.900694 6.117191 5.348629 2.180886 1.768199 0.000000 4.565214 8.388857 8.088331 2.104478 7.559652 3.379031 3.891649 2.586498 1.094107 4.578056 3.476956 5.304507 2.159622 6.100400 5.813605 3.415506 3.503765 2.196136 0.000000 5.879504 4.797218 5.763076 2.737464 4.639459 2.199674 3.472395 2.597751 4.124737 1.092339 4.757978 3.926982 4.938442 3.414842 2.146791 2.958967 2.084773 3.636164 4.762874 0.000000 2.506286 4.014921 2.488840 4.611561 2.732046 3.448685 2.162073 5.953992 4.837577 3.929275 2.677951 1.094509 4.117928 2.184211 3.459014 6.582200 6.101986 6.687141 5.924383 5.021470 0.000000 2.690046 8.276048 7.304012 3.422330 7.177281 3.948275 3.485568 4.622825 2.144315 5.378217 2.202155 4.687196 1.092543 5.908094 6.209990 5.406565 5.403804 4.552974 2.495434 6.008443 4.844651 0.000000 6.182953 2.411867 3.967569 4.647888 2.685389 3.456019 3.936625 4.993351 5.865463 2.177826 5.433015 3.437804 6.207697 2.172233 1.092917 5.268000 4.504529 6.028368 6.746797 2.491986 4.347835 7.287605 0.000000 6.374171 6.612154 7.314548 2.826950 6.331807 3.122320 4.353147 2.205209 3.879157 2.947286 5.190872 5.177845 4.910885 5.051924 4.068336 1.103285 2.577757 3.110209 4.158513 2.456131 6.169450 5.810028 4.492692 0.000000 6.276491 8.028922 8.358098 2.804612 7.538767 3.715681 4.763764 2.193429 3.246329 4.159441 5.100545 5.894718 4.368802 6.154336 5.411587 1.103812 3.112981 2.531558 3.116712 3.870813 6.759733 5.019227 6.035717 1.785042 0.000000 7.488092 8.141832 8.897353 3.472802 7.892467 4.275049 5.604914 2.180845 4.312277 4.232433 6.238003 6.614724 5.595473 6.559834 5.497698 1.104645 2.522639 2.513945 4.154856 3.512730 7.613351 6.348498 5.869555 1.787543 1.788233 0.000000 0.8501399 0.3645444 0.2617009 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= 175 175 175 175 175 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 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 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 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= 6786 NPrTT= 35346 LenC2= 6172 LenP2D= 21053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.80D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -758.894838929029 -758.207204924257 0.687634004772 -757.044229068943 1.162975855314 -759.110658467853 -2.066429398910 -759.253615402913 -0.142956935060 -759.248908009691 0.004707393222 -759.259155930491 -0.010247920800 -759.306793561069 -0.047637630578 -759.307107578037 -0.000314016968 -759.307233561231 -0.000125983194 -759.307248355683 -0.000014794451 -759.307347770589 -0.000099414907 -759.307340564310 0.000007206279 -759.307348693065 -0.000008128754 -759.307348835633 -0.000000142569 -759.307348931625 -0.000000095992 -759.307348999243 -0.000000067618 -759.307349004137 -0.000000004894 -759.307349004251 -0.000000000113 -759.307349004279 -0.000000000028 -759.307349004 20 7.566871447492e+02 -3.870474050383e+03 1.305415980530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.37905616e+00 -2.24023694e+00 -2.83019720e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 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 0.036770981 0.076917248 0.010163890 0.046498601 -0.085012027 -0.005891238 0.039974815 0.088431478 0.011344152 -0.011587914 0.002307091 -0.000211451 -0.067831288 -0.002672250 -0.004260847 -0.009727788 -0.007034925 -0.003405673 -0.001743313 0.001737219 0.000331358 0.002433657 0.000399959 -0.011283012 -0.002367430 -0.027745179 -0.005121955 -0.012218505 -0.000514246 -0.000472440 -0.036373545 -0.065009375 -0.009181443 0.012405025 0.007255889 0.001701686 0.009324025 0.023124431 0.003649674 -0.016932974 -0.001570055 -0.001294187 0.018169187 -0.006743781 0.000494987 -0.001240778 -0.005189500 0.008010353 -0.005292805 0.005996107 0.003381072 0.005890649 0.001442327 0.003435880 0.002484961 -0.001441465 -0.000407921 0.001129991 -0.002051458 0.000453618 -0.003777630 -0.004583944 -0.000666815 -0.003492506 -0.000130189 0.000022499 -0.001309120 0.002535137 0.000203691 0.004040597 -0.000343674 0.000283582 -0.002814138 0.003980899 0.000477937 -0.002412756 -0.004085717 -0.001757397 0.088431478 0.022603813 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.327272918746 -759.327335562304 -0.000062643557 -759.327331665605 0.000003896699 -759.327336493046 -0.000004827441 -759.327336455920 0.000000037126 -759.327336779714 -0.000000323794 -759.327336880618 -0.000000100904 -759.327336883778 -0.000000003160 -759.327336883837 -0.000000000059 -759.327336883854 -0.000000000017 -759.327336883856 -0.000000000002 -759.327336884 11 7.558525729337e+02 -3.846903246397e+03 1.294185793976e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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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 1.13254 0.85916 0.97441 0.86949 1.27482 1.09364 0.99448 0.42089 0.26678 0.36709 1.13276 0.85883 0.99065 0.92889 1.25324 0.98695 1.04632 0.39133 0.24886 0.37674 1.13277 0.85881 0.99245 0.92887 1.28260 0.96492 1.03678 0.40227 0.23146 0.36686 1.15915 0.83106 0.82270 0.72367 0.97141 0.97773 1.13919 0.04853 0.09056 0.40308 1.15966 0.83047 0.89399 0.64743 1.00415 0.94200 0.96306 0.17804 0.05124 0.31209 1.17437 0.81383 0.76316 0.36794 0.82264 0.95564 0.79584 -0.02291 -0.17047 0.18692 1.17432 0.81376 0.74846 0.50057 0.92053 0.89943 0.79705 -0.08155 -0.19112 0.24261 1.17432 0.81426 0.73592 0.64288 0.90784 0.80528 0.92149 0.17122 0.08503 0.11699 1.17442 0.81411 0.76785 0.44211 0.93122 0.87197 0.78151 0.10787 0.04398 0.23304 1.17431 0.81407 0.74829 0.53070 0.92281 0.92251 0.79301 0.03000 0.09992 0.26323 1.17452 0.81389 0.78409 0.30206 0.91681 0.86972 0.72453 0.02695 0.07183 0.18374 1.17437 0.81390 0.75495 0.61212 0.93072 0.96774 0.71579 0.20079 0.16264 0.18086 1.17433 0.81406 0.74831 0.55551 0.91618 0.92807 0.79024 0.05664 0.08447 0.25025 1.17436 0.81395 0.76382 0.37553 0.77603 0.95680 0.85248 -0.06669 -0.27672 0.22589 1.17438 0.81399 0.75382 0.59429 0.93565 0.94114 0.73617 0.13163 0.12071 0.21025 1.17423 0.81439 0.72547 0.68577 0.93370 0.91420 0.86690 0.22590 0.19413 0.12280 0.51483 0.24941 0.51464 0.25788 0.51435 0.25244 0.51610 0.23637 0.49845 0.16913 0.50795 0.23544 0.50596 0.20358 0.50986 0.24740 0.50882 0.25516 0.50768 0.26141 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 N N C C C C C C C C C C C H H H H H H H H H H -0.253297 -0.214568 -0.197789 -0.167092 0.017879 0.313016 0.175944 -0.375224 -0.168086 -0.298848 0.131858 -0.513880 -0.318080 0.404559 -0.412033 -0.657482 0.235755 0.227476 0.233207 0.247532 0.332425 0.256606 0.290453 0.242741 0.236017 0.230910 0.00000 -3.62926880e+00 -2.41461493e+00 -3.01463679e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.2247 -6.1373 -0.7662 11.1062 -97.2197 -100.0081 -93.1600 5.9242 0.2392 -0.3324 -0.4238 -3.2122 3.6359 5.9242 0.2392 -0.3324 -164.9633 -59.3511 -1.2481 -17.6334 5.1670 -9.7050 13.6980 3.9920 -6.8439 -1.2052 -3690.5725 -1672.9603 -171.0848 22.5975 -4.8690 -8.3243 8.1370 -3.6056 14.8044 -793.3544 -585.8267 -288.7335 3.3492 -0.0120 -5.8794 0 -759.3273369 3.668E-9 2.326E-4 -0.3150674,-2.3881714,2.7032388,4.4044674,0.1778313,-0.2471083 C01 [X(C11H10N2O3)] -3.6292688 -2.4146149 -0.3014637 @ -0.000086825 -0.000086580 0.000624127 0.000032265 -0.000028170 0.000026840 -0.000001670 -0.000045246 0.000025050 0.000014077 -0.000075895 -0.000006783 -0.000073033 0.000089359 -0.000053634 -0.000110402 0.000039587 0.000003158 0.000027432 -0.000101060 0.000517261 0.000005375 -0.000034673 0.000030285 0.000004544 0.000014350 0.000012084 0.000073674 -0.000051576 -0.000044483 0.000274005 0.000370046 -0.001640311 -0.000204436 -0.000005255 0.000051038 -0.000177291 -0.000136503 0.000560467 0.000310301 0.000000806 -0.000007606 -0.000154431 0.000011622 0.000002679 -0.000008497 0.000015098 -0.000089458 -0.000097202 0.000050486 0.000031528 0.000055388 0.000016214 -0.000025274 0.000019440 -0.000037712 -0.000068571 0.000025372 -0.000014549 0.000034193 0.000010995 -0.000008385 -0.000011969 0.000012798 0.000050822 0.000005650 0.000022076 -0.000010237 0.000006671 0.000085276 -0.000012551 -0.000011004 -0.000037818 0.000028784 0.000028591 -0.000021412 -0.000038783 -0.000000527 208.12929999999994 AuxInfo=1/0/N:16,8,15,10,13,9,12,14,7,6,11,4,5,1,2,3/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:26O1O1O1NNC3C3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;s4;s6;s4;s4;s6;s1s7;s7;s9s11;s5s12;s10s14;s8;s8;s8;s9;s10;s12;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000296622 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:16,8,15,10,13,9,12,14,7,6,11,4,5,1,2,3/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:26O1O1O1NNC3C3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;s4;s6;s4;s4;s6;s1s7;s7;s9s11;s5s12;s10s14;s8;s8;s8;s9;s10;s12;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15882.inp" -scrdir="/scratch/" chk=000296622-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 000296622 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001634 0.000235 0.013470 0.004191 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.003937e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1037.5375545704 180 424 180 57 57 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 0 208.12929999999994 AuxInfo=1/0/N:16,8,15,10,13,9,12,14,7,6,11,4,5,1,2,3/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:26O1O1O1NNC3C3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;s4;s6;s4;s4;s6;s1s7;s7;s9s11;s5s12;s10s14;s8;s8;s8;s9;s10;s12;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.427334 0.000000 4.971506 2.283169 0.000000 4.188136 6.405074 6.419614 0.000000 5.181051 1.294838 1.290357 5.703656 0.000000 3.729566 5.024738 5.045756 1.405939 4.297908 0.000000 2.430014 4.810378 4.198933 2.452319 3.788494 1.437747 0.000000 5.675179 7.099057 7.506927 1.489308 6.621203 2.528589 3.835079 0.000000 3.651017 7.370270 6.997654 1.394750 6.497483 2.422573 2.799386 2.479097 0.000000 4.904227 4.162626 4.808075 2.474808 3.774668 1.429967 2.474673 2.936721 3.742141 0.000000 1.276561 6.132074 5.109354 2.911662 4.993894 2.564233 1.497074 4.398682 2.474816 3.861284 0.000000 2.858760 3.645595 2.786016 3.740297 2.491410 2.463628 1.413285 4.992038 4.212624 2.834818 2.503642 0.000000 2.413740 7.294439 6.499608 2.442960 6.248769 2.856237 2.484116 3.775103 1.376798 4.286178 1.460603 3.783390 0.000000 4.259294 2.375931 2.379037 4.224489 1.479193 2.818778 2.434697 5.177920 5.050845 2.430272 3.793813 1.401152 4.918609 0.000000 5.119936 2.765575 3.654174 3.746551 2.494086 2.455303 2.844175 4.334073 4.877735 1.397355 4.340916 2.460083 5.135967 1.418554 0.000000 6.417845 7.419667 7.981393 2.529716 7.047593 3.305794 4.571533 1.542696 3.394079 3.453734 5.180873 5.614768 4.605517 5.674848 4.745475 0.000000 6.166588 6.725432 7.383153 2.121902 6.395692 2.717410 4.108143 1.103900 3.294765 2.673473 4.910739 5.077408 4.493509 5.024360 4.003928 2.196497 0.000000 6.062661 8.104530 8.402281 2.098878 7.576026 3.376461 4.533963 1.103781 2.533666 3.958786 4.813475 5.795295 3.900694 6.117191 5.348628 2.180885 1.768198 0.000000 4.565213 8.388857 8.088331 2.104478 7.559653 3.379031 3.891649 2.586498 1.094106 4.578057 3.476955 5.304507 2.159622 6.100400 5.813605 3.415506 3.503766 2.196136 0.000000 5.879503 4.797218 5.763076 2.737464 4.639459 2.199674 3.472395 2.597752 4.124738 1.092339 4.757978 3.926981 4.938442 3.414842 2.146791 2.958968 2.084774 3.636164 4.762874 0.000000 2.506286 4.014921 2.488840 4.611562 2.732046 3.448685 2.162074 5.953992 4.837578 3.929276 2.677952 1.094510 4.117928 2.184211 3.459013 6.582201 6.101987 6.687141 5.924383 5.021470 0.000000 2.690045 8.276048 7.304011 3.422331 7.177281 3.948276 3.485568 4.622825 2.144315 5.378217 2.202155 4.687196 1.092543 5.908095 6.209990 5.406565 5.403805 4.552974 2.495433 6.008444 4.844651 0.000000 6.182953 2.411867 3.967569 4.647888 2.685390 3.456019 3.936625 4.993351 5.865464 2.177826 5.433015 3.437804 6.207697 2.172233 1.092917 5.268001 4.504529 6.028368 6.746797 2.491985 4.347836 7.287606 0.000000 6.374171 6.612154 7.314548 2.826950 6.331807 3.122320 4.353147 2.205209 3.879157 2.947286 5.190872 5.177845 4.910886 5.051925 4.068336 1.103285 2.577757 3.110208 4.158513 2.456132 6.169451 5.810029 4.492692 0.000000 6.276490 8.028922 8.358098 2.804612 7.538768 3.715682 4.763764 2.193430 3.246329 4.159441 5.100545 5.894718 4.368802 6.154337 5.411587 1.103812 3.112981 2.531558 3.116712 3.870814 6.759733 5.019227 6.035717 1.785043 0.000000 7.488092 8.141832 8.897352 3.472802 7.892467 4.275050 5.604914 2.180846 4.312278 4.232433 6.238003 6.614724 5.595473 6.559835 5.497698 1.104645 2.522639 2.513945 4.154856 3.512731 7.613352 6.348498 5.869555 1.787543 1.788233 0.000000 C11H10N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:16,8,15,10,13,9,12,14,7,6,11,4,5,1,2,3/E:(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:26O1O1O1NNC3C3CC3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;s2s3;s4;s6;s4;s4;s6;s1s7;s7;s9s11;s5s12;s10s14;s8;s8;s8;s9;s10;s12;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8501399 0.3645444 0.2617009 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= 6786 NPrTT= 35346 LenC2= 6172 LenP2D= 21053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.80D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -758.889174226235 -758.918332789665 -0.029158563430 -756.843091059317 2.075241730348 -759.039063427122 -2.195972367805 -759.013859833741 0.025203593381 -759.245805249480 -0.231945415740 -759.212689374418 0.033115875063 -759.288292649824 -0.075603275406 -759.325687112399 -0.037394462575 -759.326524086890 -0.000836974491 -759.327212571101 -0.000688484210 -759.327293969824 -0.000081398723 -759.327338638600 -0.000044668776 -759.327356089488 -0.000017450888 -759.327364497910 -0.000008408421 -759.327338951776 0.000025546134 -759.327337230467 0.000001721309 -759.327339267491 -0.000002037024 -759.327339241582 0.000000025909 -759.327339411341 -0.000000169759 -759.327339432506 -0.000000021165 -759.327339433088 -0.000000000582 -759.327339433149 -0.000000000061 -759.327339433131 0.000000000018 -759.327339433 24 7.558525574501e+02 -3.846903294299e+03 1.294185842846e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662805. 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= 16290 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= 8.66D-15 1.23D-09 XBig12= 8.20D+02 2.02D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 7.24D+02 7.79D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 1.79D+00 9.96D-02. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 1.16D-03 4.20D-03. 59 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 1.91D-07 5.45D-05. 17 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 1.76D-11 6.52D-07. 2 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 3.98D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 390 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.417 -7.674 176.739 4.773 6.957 66.406 471.325 -2.464 478.398 20.713 36.096 103.473 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1324.600S 2018-04-22T11:06:34.000+02:00 -18.79729 -18.79686 -18.73843 -14.20839 -14.09552 -9.99796 -9.98642 -9.98322 -9.98304 -9.97873 -9.94982 -9.94878 -9.94698 -9.94216 -9.92748 -9.92584 -1.10608 -0.95067 -0.94253 -0.93011 -0.82472 -0.76552 -0.75392 -0.72133 -0.70871 -0.66580 -0.61877 -0.60806 -0.58751 -0.55939 -0.51497 -0.50449 -0.49389 -0.46653 -0.46567 -0.44842 -0.44341 -0.43971 -0.42675 -0.41960 -0.41322 -0.40496 -0.38375 -0.37508 -0.36847 -0.35619 -0.35168 -0.34129 -0.33303 -0.33132 -0.27179 -0.26736 -0.25900 -0.25449 -0.23552 -0.21438 -0.19938 -0.13710 -0.10104 -0.06669 -0.04709 0.02240 0.04169 0.04865 0.06339 0.06797 0.08332 0.08518 0.10186 0.10521 0.12012 0.12263 0.13396 0.14434 0.14919 0.15841 0.16030 0.16856 0.17785 0.17986 0.19228 0.20695 0.21413 0.22325 0.23199 0.24363 0.25346 0.26009 0.26796 0.27695 0.28147 0.28573 0.30122 0.30943 0.31788 0.32407 0.32544 0.33736 0.33855 0.34298 0.36110 0.37097 0.37396 0.38166 0.38411 0.38817 0.39506 0.40582 0.43417 0.44116 0.46050 0.46250 0.46947 0.50706 0.51551 0.52684 0.53868 0.54992 0.55782 0.56775 0.58444 0.60431 0.61471 0.63967 0.66263 0.66313 0.66888 0.67814 0.69812 0.73879 0.74582 0.78755 0.79163 0.82178 0.83126 0.83839 0.86398 0.89512 0.90909 0.91771 0.93822 0.94838 0.96950 0.98589 1.01855 1.04051 1.04603 1.05457 1.07057 1.09597 1.11726 1.13218 1.13434 1.16931 1.22292 1.27937 1.32199 1.35406 1.38890 1.42629 1.50499 1.56005 1.69593 1.75955 22.23893 22.44477 22.47948 22.51729 22.55028 22.57632 22.58982 22.65334 22.68768 22.70310 22.75556 31.34610 31.48575 41.45212 41.56133 41.56755 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 N N C C C C C C C C C C C H H H H H H H H H H -0.253294 -0.214573 -0.197788 -0.167225 0.017878 0.313153 0.175823 -0.375303 -0.168006 -0.298831 0.131876 -0.513942 -0.318107 0.404607 -0.412011 -0.657408 0.235786 0.227489 0.233204 0.247553 0.332434 0.256605 0.290441 0.242734 0.236008 0.230898 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 O O O N N C C C C C C C C C C C -0.253294 -0.214573 -0.197788 -0.167225 0.017878 0.313153 0.175823 0.087972 0.065198 -0.051278 0.131876 -0.181509 -0.061502 0.404607 -0.121570 0.052232 0.00000 -3.73890210e+00 -2.23713832e+00 -3.28541934e-01 2.26417493e+02 -7.67357154e+00 1.76739322e+02 4.77343430e+00 6.95748065e+00 6.64062516e+01 -7.5681 -2.7807 -0.0007 -0.0001 0.0005 7.4479 52.7065 66.0798 74.4853 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 52.6934 66.0726 74.4588 93.9693 155.9878 162.8983 181.3761 209.7171 278.6921 295.5406 302.7106 361.0244 394.1741 420.3632 465.6895 493.0972 501.6931 520.4734 559.7684 569.4903 595.8353 655.5603 696.0495 714.8121 733.3349 749.0308 776.3506 797.3239 828.0909 837.1337 870.1766 944.6608 954.2401 984.2035 989.3840 1006.0683 1049.3627 1084.4108 1102.3836 1127.3063 1153.4441 1174.1397 1212.7854 1223.7823 1250.9934 1259.3601 1279.6304 1342.0820 1362.6055 1383.3545 1395.8257 1398.8100 1412.0277 1454.8100 1469.3195 1474.2659 1483.7215 1507.2841 1557.0205 1567.1046 1608.7185 1638.5930 2995.7352 3022.6940 3071.3301 3094.8389 3103.5264 3156.8679 3168.5330 3169.7210 3189.0054 3191.4161 9.8704 4.6615 4.8687 3.5858 6.1589 5.7210 4.3080 1.0959 4.8069 9.2736 5.3790 4.1248 3.4397 3.3807 4.4921 7.7897 4.6804 6.6254 3.5834 3.7998 6.6326 4.5231 5.4861 4.9596 7.3753 5.2230 2.5554 1.1770 1.5237 2.1127 6.4754 2.5102 1.3093 1.3758 1.4003 2.4560 2.3670 2.0711 3.1806 2.0390 1.3150 1.6967 8.0130 2.2885 1.6406 1.7917 1.7342 1.2904 7.1402 1.9686 2.9201 1.2158 5.7953 3.9779 1.1514 2.9018 1.0474 1.1018 7.6298 7.3060 7.2798 7.0040 1.0361 1.0612 1.1028 1.0995 1.1022 1.0893 1.0893 1.0907 1.0966 1.0974 0.0161 0.0120 0.0159 0.0187 0.0883 0.0894 0.0835 0.0284 0.2200 0.4772 0.2904 0.3168 0.3149 0.3520 0.5740 1.1159 0.6941 1.0574 0.6615 0.7261 1.3874 1.1453 1.5660 1.4931 2.3369 1.7265 0.9075 0.4408 0.6156 0.8723 2.8889 1.3198 0.7025 0.7852 0.8076 1.4647 1.5357 1.4350 2.2773 1.5267 1.0308 1.3782 6.9441 2.0193 1.5127 1.6742 1.6731 1.3694 7.8108 2.2196 3.3521 1.4016 6.8079 4.9604 1.4646 3.7159 1.3585 1.4748 10.8981 10.5713 11.1002 11.0800 5.4784 5.7124 6.1294 6.2045 6.2547 6.3963 6.4433 6.4567 6.5705 6.5851 0.1290 0.3798 1.7762 0.1263 1.2085 2.7343 2.5298 0.1519 2.5352 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