Gaussian 09 GINC-KIMIK2031 CBGUSER 000264829 EM64L-G09RevD.01 5-Mar-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 218.1439999999999 0 1 AuxInfo=1/0/N:13,9,10,7,8,11,12,15,16,5,6,17,14,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:26OO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;;s4;s5;s5;s7;s8;s6;s6;s9s10;s1s2s5;s11;s12;s3s15s16;s7;s8;s11;s12;s9;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29130.inp" -scrdir="/scratch/" chk=000264829.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 000264829 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 16 16 4 14 14 17 6 7 8 14 11 12 9 18 10 19 13 22 13 23 15 20 16 21 24 17 25 17 26 1.3875 1.436 1.1939 1.2113 1.3063 1.4049 1.4026 1.4819 1.4853 1.4805 1.3961 1.093 1.397 1.092 1.3997 1.0899 1.3992 1.0897 1.3379 1.0957 1.3372 1.0939 1.0908 1.4909 1.0925 1.4945 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 7 7 8 4 4 11 5 5 9 5 5 10 7 7 13 8 8 13 6 6 15 6 6 16 9 9 10 1 1 2 11 11 17 12 12 17 3 3 15 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 6 8 14 14 11 12 12 9 18 18 10 19 19 13 22 22 13 23 23 15 20 20 16 21 21 10 24 24 2 5 5 17 25 25 17 26 26 15 16 16 112.5206 113.6896 120.4515 117.8796 121.6622 115.4998 126.9921 117.508 119.5625 119.8848 120.5521 119.5931 119.9271 120.4797 120.0618 119.8852 120.0528 120.0553 119.9118 120.0329 120.9021 116.4011 122.6968 121.3903 115.9079 122.7014 120.2753 119.8453 119.8793 123.4954 105.8437 130.6366 122.3244 122.7186 114.957 121.8912 123.1066 115.0021 122.2127 121.8256 115.9617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 1 1 8 8 14 14 7 7 14 14 7 7 8 8 4 4 12 12 4 4 11 11 5 5 18 18 5 5 19 19 7 7 22 22 8 8 23 23 6 6 20 20 6 6 21 21 11 11 25 25 12 12 26 26 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 4 14 14 6 6 7 7 7 7 8 8 8 8 14 14 14 14 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 2 5 11 12 9 18 9 18 10 19 10 19 1 2 1 2 15 20 15 20 16 21 16 21 13 22 13 22 13 23 13 23 10 24 10 24 9 24 9 24 17 25 17 25 17 26 17 26 3 16 3 16 3 15 3 15 173.4545 -6.9184 174.7035 178.6793 -1.2316 0.2852 -179.4266 179.3555 -0.3563 -0.1884 179.6661 -179.2229 0.6316 153.3634 -24.8542 -27.5782 154.2042 -178.686 1.2798 1.2338 -178.8004 178.698 -1.5393 -1.2113 178.5513 -0.1743 179.9742 179.5355 -0.316 -0.0192 179.8994 -179.8729 0.0457 -0.0315 -179.925 179.8197 -0.0738 0.1293 -179.9773 -179.7893 0.1042 -0.0368 179.9432 179.9996 -0.0203 -0.0098 179.9146 -179.7562 0.1683 178.8936 -1.1588 -1.0879 178.8597 -178.8698 1.1824 1.2001 -178.7477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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= 7260 NPrTT= 38059 LenC2= 6249 LenP2D= 20808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.49D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00676 0.00925 0.01228 0.01482 0.01628 0.01737 0.01874 0.01967 0.02036 0.02067 0.02080 0.02095 0.02102 0.02109 0.02111 0.02120 0.02130 0.02242 0.02286 0.03775 0.04141 0.05698 0.15103 0.15752 0.15934 0.16000 0.16001 0.16001 0.16004 0.16011 0.16014 0.19340 0.21793 0.22009 0.22033 0.22684 0.23018 0.23595 0.24748 0.24985 0.25004 0.26188 0.27436 0.29067 0.32370 0.32636 0.33190 0.34014 0.34161 0.34286 0.34476 0.34540 0.34601 0.34687 0.34746 0.34832 0.34926 0.35997 0.39433 0.41527 0.41861 0.45314 0.45786 0.45848 0.47064 0.49246 0.53972 0.59259 0.66848 0.87836 1.02188 RFO step: Lambda=-3.58752375D-07. 1 2 3 0.00158335 0.00000189 0.00000000 0.00000084 0.00000052 0.00000052 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 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 2.74358 2.75125 2.34075 2.41372 2.53400 2.68572 2.68460 2.81029 2.77492 2.77188 2.66196 2.06921 2.66496 2.06537 2.67538 2.06918 2.67438 2.06948 2.59105 2.06917 2.59082 2.06591 2.07036 2.79905 2.06898 2.81073 2.07082 1.95784 1.92484 2.09182 2.04406 2.14731 1.98176 2.22192 2.07950 2.09519 2.07233 2.11567 2.09129 2.09030 2.10159 2.09481 2.09235 2.09603 2.09788 2.09128 2.09402 2.10777 2.04033 2.13509 2.09429 2.06571 2.12318 2.09538 2.09411 2.09369 2.15265 1.91324 2.21730 2.11708 2.12775 2.03835 2.12874 2.12691 2.02754 2.12949 2.11471 2.03899 -3.12912 0.02013 -3.12373 -3.13476 0.00567 -0.00005 -3.14156 -3.14112 0.00055 0.00007 -3.14033 3.14111 0.00070 -3.13126 0.00796 0.01087 -3.13309 3.13995 -0.00179 -0.00059 3.14085 -3.14031 0.00255 0.00007 -3.14026 -0.00016 3.14145 3.14135 -0.00022 0.00012 -3.14109 3.14052 -0.00069 0.00035 3.14152 -3.14126 -0.00009 -0.00033 -3.14150 3.14088 -0.00029 0.00046 -3.14157 -3.14097 0.00018 0.00055 -3.14087 3.14084 -0.00058 3.14093 0.00014 -0.00025 -3.14103 -3.14146 -0.00067 -0.00003 3.14076 -0.00013 0.00019 -0.00032 0.00012 0.00001 -0.00001 0.00001 -0.00007 0.00002 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00005 -0.00001 -0.00006 -0.00002 -0.00001 0.00005 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00003 0.00006 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00001 -0.00007 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00018 -0.00007 0.00016 0.00007 -0.00003 0.00005 -0.00010 -0.00003 -0.00009 -0.00004 -0.00001 -0.00004 -0.00006 -0.00005 -0.00002 -0.00005 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00015 -0.00004 -0.00019 -0.00003 -0.00015 -0.00033 -0.00003 -0.00004 0.00007 0.00000 -0.00005 0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00006 0.00005 0.00000 0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00004 0.00007 -0.00004 -0.00004 0.00006 -0.00002 0.00003 -0.00001 -0.00001 -0.00034 0.00019 0.00014 -0.00006 -0.00002 0.00008 -0.00004 0.00000 0.00004 -0.00004 -0.00009 0.00012 -0.00010 -0.00096 -0.00109 -0.00121 -0.00022 0.00003 0.00010 -0.00010 -0.00003 -0.00005 -0.00020 0.00008 -0.00006 -0.00115 -0.00129 -0.00128 -0.00142 0.00037 0.00061 -0.00054 -0.00029 -0.00052 -0.00060 0.00051 0.00043 0.00002 -0.00005 -0.00006 -0.00012 0.00003 -0.00016 0.00017 -0.00001 -0.00004 0.00003 0.00002 0.00010 0.00002 -0.00005 0.00020 0.00013 0.00023 0.00028 -0.00002 0.00002 -0.00020 -0.00011 -0.00011 -0.00002 0.00031 0.00009 0.00027 0.00005 -0.00033 -0.00011 -0.00041 -0.00019 -0.00041 0.00067 -0.00033 0.00010 0.00001 0.00002 -0.00001 -0.00030 0.00006 0.00002 -0.00002 0.00000 -0.00009 0.00005 -0.00004 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00008 -0.00002 -0.00009 -0.00004 0.00020 0.00045 0.00004 0.00010 -0.00015 0.00008 0.00000 -0.00008 -0.00002 -0.00002 0.00004 -0.00003 -0.00012 0.00015 -0.00004 0.00006 -0.00002 0.00000 0.00004 -0.00004 0.00001 -0.00003 0.00002 0.00006 -0.00014 0.00008 0.00005 -0.00003 -0.00002 0.00002 -0.00042 0.00040 -0.00002 0.00003 -0.00002 -0.00005 0.00009 -0.00004 -0.00004 -0.00003 0.00007 0.00079 -0.00010 -0.00020 -0.00027 0.00010 -0.00015 -0.00024 0.00007 -0.00002 0.00009 0.00024 -0.00014 0.00002 0.00099 0.00088 0.00121 0.00110 0.00032 0.00045 -0.00002 0.00011 -0.00036 -0.00038 0.00003 0.00001 0.00008 0.00011 0.00017 0.00020 0.00004 0.00021 -0.00012 0.00005 0.00005 -0.00008 0.00002 -0.00012 -0.00011 0.00002 -0.00028 -0.00014 0.00002 0.00005 -0.00011 -0.00008 -0.00004 -0.00005 -0.00003 -0.00004 0.00018 -0.00004 0.00015 -0.00007 -0.00017 0.00005 -0.00016 0.00006 -0.00044 0.00085 -0.00040 0.00025 0.00008 -0.00001 0.00004 -0.00040 0.00003 -0.00007 -0.00006 0.00000 -0.00013 -0.00001 -0.00009 -0.00003 -0.00004 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00024 -0.00006 -0.00028 -0.00007 0.00005 0.00012 0.00001 0.00007 -0.00008 0.00008 -0.00005 -0.00003 -0.00001 -0.00006 0.00006 -0.00002 -0.00018 0.00020 -0.00004 0.00007 -0.00003 -0.00002 0.00008 -0.00006 -0.00002 0.00004 -0.00001 0.00002 -0.00008 0.00006 0.00008 -0.00004 -0.00003 -0.00031 -0.00023 0.00055 -0.00008 0.00001 0.00006 -0.00009 0.00009 0.00000 -0.00007 -0.00012 0.00020 0.00070 -0.00106 -0.00130 -0.00148 -0.00012 -0.00012 -0.00013 -0.00003 -0.00005 0.00004 0.00005 -0.00005 -0.00004 -0.00016 -0.00041 -0.00007 -0.00032 0.00069 0.00105 -0.00055 -0.00018 -0.00089 -0.00098 0.00054 0.00045 0.00010 0.00006 0.00011 0.00008 0.00007 0.00005 0.00005 0.00004 0.00001 -0.00005 0.00004 -0.00002 -0.00009 -0.00003 -0.00007 -0.00001 0.00026 0.00033 -0.00013 -0.00006 -0.00024 -0.00016 -0.00014 -0.00006 0.00049 0.00005 0.00042 -0.00002 -0.00049 -0.00006 -0.00057 -0.00013 2.74314 2.75210 2.34035 2.41398 2.53408 2.68571 2.68464 2.80989 2.77495 2.77181 2.66190 2.06920 2.66483 2.06536 2.67530 2.06915 2.67434 2.06943 2.59104 2.06916 2.59081 2.06591 2.07034 2.79881 2.06892 2.81045 2.07075 1.95790 1.92496 2.09183 2.04412 2.14723 1.98184 2.22187 2.07947 2.09518 2.07227 2.11573 2.09127 2.09013 2.10179 2.09477 2.09243 2.09599 2.09786 2.09136 2.09396 2.10774 2.04037 2.13508 2.09432 2.06563 2.12324 2.09546 2.09406 2.09366 2.15233 1.91301 2.21784 2.11701 2.12776 2.03842 2.12865 2.12699 2.02754 2.12942 2.11459 2.03918 -3.12842 0.01907 -3.12502 -3.13624 0.00555 -0.00017 3.14149 -3.14116 0.00050 0.00011 -3.14028 3.14106 0.00066 -3.13142 0.00755 0.01081 -3.13341 3.14064 -0.00074 -0.00114 3.14067 -3.14119 0.00157 0.00061 -3.13981 -0.00006 3.14152 3.14146 -0.00014 0.00019 -3.14104 3.14057 -0.00065 0.00036 3.14147 -3.14122 -0.00011 -0.00042 -3.14153 3.14080 -0.00031 0.00072 -3.14124 -3.14110 0.00012 0.00031 -3.14103 3.14070 -0.00064 3.14142 0.00019 0.00017 -3.14105 3.14123 -0.00073 -0.00060 3.14063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000042 0.007240 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.121067e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 16 16 4 14 14 17 6 7 8 14 11 12 9 18 10 19 13 22 13 23 15 20 16 21 24 17 25 17 26 1.4518 1.4559 1.2387 1.2773 1.3409 1.4212 1.4206 1.4871 1.4684 1.4668 1.4087 1.095 1.4102 1.0929 1.4158 1.095 1.4152 1.0951 1.3711 1.095 1.371 1.0932 1.0956 1.4812 1.0949 1.4874 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 4 1 7 7 8 4 4 11 5 5 9 5 5 10 7 7 13 8 8 13 6 6 15 6 6 16 9 9 10 1 1 2 11 11 17 12 12 17 3 3 15 1 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 14 6 8 14 14 11 12 12 9 18 18 10 19 19 13 22 22 13 23 23 15 20 20 16 21 21 10 24 24 2 5 5 17 25 25 17 26 26 15 16 16 112.1762 110.2854 119.8525 117.1158 123.0316 113.5467 127.3069 119.1464 120.0455 118.7355 121.219 119.8219 119.7656 120.4125 120.0235 119.8829 120.0936 120.1998 119.8215 119.9787 120.766 116.9023 122.3317 119.9942 118.3563 121.6495 120.0567 119.9835 119.9598 123.3377 109.6205 127.0417 121.2999 121.9111 116.789 121.9681 121.8627 116.1692 122.0107 121.164 116.8254 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 14 4 4 1 1 8 8 14 14 7 7 14 14 7 7 8 8 4 4 12 12 4 4 11 11 5 5 18 18 5 5 19 19 7 7 22 22 8 8 23 23 6 6 20 20 6 6 21 21 11 11 25 25 12 12 26 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 4 14 14 6 6 7 7 7 7 8 8 8 8 14 14 14 14 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 2 5 11 12 9 18 9 18 10 19 10 19 1 2 1 2 15 20 15 20 16 21 16 21 13 22 13 22 13 23 13 23 10 24 10 24 9 24 9 24 17 25 17 25 17 26 17 26 3 16 3 16 3 15 3 -179.2852 1.1535 -178.9765 -179.6088 0.3249 -0.003 180.0016 -179.9731 0.0315 0.0041 -179.9279 179.9723 0.0404 -179.4079 0.4561 0.6231 -179.513 179.9059 -0.1028 -0.0338 179.9576 -179.9263 0.1461 0.0041 -179.9235 -0.009 179.9921 179.9862 -0.0127 0.007 -179.971 179.9384 -0.0395 0.02 179.9958 -179.981 -0.0053 -0.019 -179.9948 179.9589 -0.0168 0.0266 -179.9987 -179.9643 0.0104 0.0318 -179.9585 179.9569 -0.0334 179.9618 0.0082 -0.0141 -179.9677 180.0076 -0.0383 -0.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 218.1439999999999 AuxInfo=1/0/N:13,9,10,7,8,11,12,15,16,5,6,17,14,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:26OO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;;s4;s5;s5;s7;s8;s6;s6;s9s10;s1s2s5;s11;s12;s3s15s16;s7;s8;s11;s12;s9;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319434 0.000000 6.183251 8.041399 0.000000 1.387513 2.645371 5.410345 0.000000 2.328135 2.434318 8.402133 3.597303 0.000000 2.255659 3.938424 4.109170 1.306278 4.583076 0.000000 3.594841 2.970937 9.680929 4.768668 1.404864 5.824386 0.000000 2.687617 3.628780 8.167782 4.036064 1.402637 4.739469 2.436880 0.000000 4.706996 4.351904 10.621209 5.984981 2.420370 6.943362 1.396129 2.804556 0.000000 4.060381 4.823696 9.270011 5.422658 2.419561 6.066975 2.804523 1.396987 2.427313 0.000000 3.617115 4.839118 3.574836 2.362854 5.924102 1.485310 7.113279 6.169456 8.305592 7.517423 0.000000 2.756128 4.904996 3.570628 2.495131 4.857501 1.480523 6.140893 4.648957 7.051736 5.805869 2.535634 0.000000 4.891400 5.112610 10.436153 6.256028 2.790448 7.045637 2.422045 2.422252 1.399736 1.399209 8.480864 6.907951 0.000000 1.436016 1.193880 7.565526 2.348114 1.481921 3.522307 2.473213 2.519055 3.759954 3.790777 4.708320 4.184751 4.271777 0.000000 4.711432 6.144294 2.369667 3.590757 7.039296 2.457114 8.268492 7.125899 9.397021 8.414465 1.337935 2.861142 9.460979 5.923475 0.000000 4.091028 6.197320 2.368607 3.681387 6.171383 2.458165 7.450755 5.862878 8.312190 6.932125 2.868580 1.337235 8.084527 5.518523 2.531244 0.000000 4.996062 6.830598 1.211320 4.199631 7.244607 2.897972 8.519687 7.085370 9.501075 8.246044 2.479097 2.476603 9.379275 6.365254 1.490867 1.494544 0.000000 3.967203 2.720522 10.044984 4.931821 2.167606 6.080572 1.093017 3.424793 2.166853 3.897491 7.241672 6.592518 3.416440 2.667158 8.459169 7.912195 8.861593 0.000000 2.373070 3.887975 7.279298 3.590225 2.165231 4.080196 3.424518 1.092018 3.896550 2.166028 5.496784 3.860123 3.415149 2.743482 6.353240 5.009367 6.230698 4.323018 0.000000 3.924769 4.605348 4.501181 2.542693 6.103892 2.203201 7.197238 6.542452 8.474780 7.929402 1.095726 3.510088 8.794372 4.744829 2.138818 3.961685 3.492490 7.184686 5.973225 0.000000 2.424786 4.716926 4.497282 2.745257 4.162625 2.191777 5.427139 3.786389 6.202529 4.840209 3.505554 1.093923 5.954330 3.795944 3.952085 2.136699 3.490033 6.001097 3.031081 4.380042 0.000000 5.676709 5.045250 11.619299 6.905435 3.409548 7.905259 2.157218 3.894498 1.089949 3.414383 9.235012 8.057474 2.162251 4.629335 10.352566 9.319737 10.493967 2.494823 4.986495 9.348266 7.219002 0.000000 4.706451 5.757158 9.340867 6.023755 3.408322 6.498645 3.894188 2.158047 3.414076 1.089676 7.945120 6.038160 2.161337 4.673633 8.722307 7.033905 8.399229 4.987155 2.494281 8.455298 5.038181 4.313112 0.000000 5.949250 6.186629 11.319226 7.322058 3.881286 8.066528 3.409083 3.409652 2.160770 2.160660 9.516091 7.834764 1.090838 5.362551 10.457712 8.958466 10.299317 4.316477 4.315531 9.861236 6.839086 2.488450 2.488018 0.000000 5.705268 6.942502 2.597859 4.496780 8.028767 3.472048 9.232697 8.168381 10.400981 9.473877 2.136328 3.950492 10.508230 6.843160 1.092538 3.498575 2.188802 9.359678 7.400211 2.520373 5.042716 11.339625 9.790093 11.516222 0.000000 4.809990 7.023186 2.595188 4.621188 6.685706 3.472955 7.942638 6.200708 8.664091 7.109655 3.957120 2.139017 8.294472 6.232315 3.497627 1.091876 2.192092 8.495048 5.333599 5.051455 2.524628 9.672878 7.070917 9.080296 4.362991 0.000000 1.3232382 0.1914124 0.1698343 -9.99649 -9.97818 -9.94330 -9.94308 -9.94078 -9.93316 -9.93215 -9.93116 -9.93094 -9.92819 -9.92776 -9.92583 -1.07542 -1.00601 -0.98933 -0.85394 -0.81219 -0.77587 -0.72425 -0.71941 -0.70551 -0.64890 -0.60595 -0.58213 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.85369 -18.78868 -18.76431 -14.08105 -10.04780 -9.99649 -9.97818 -9.94330 -9.94308 -9.94078 -9.93316 -9.93215 -9.93116 -9.93094 -9.92819 -9.92776 -9.92583 -1.07542 -1.00601 -0.98933 -0.85394 -0.81219 -0.77587 -0.72425 -0.71941 -0.70551 -0.64890 -0.60595 -0.58213 -0.57362 -0.55419 -0.52883 -0.50416 -0.47170 -0.46042 -0.44791 -0.44220 -0.43054 -0.42503 -0.41332 -0.41131 -0.40622 -0.40097 -0.39523 -0.38880 -0.37462 -0.36364 -0.34986 -0.34036 -0.33806 -0.32658 -0.31444 -0.27211 -0.26338 -0.25800 -0.25298 -0.24875 -0.24021 -0.21304 -0.14314 -0.09513 -0.05989 -0.05502 -0.02438 -0.01205 0.03771 0.07829 0.08397 0.08627 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13248 0.85909 0.96035 0.92836 0.95541 1.18481 1.25160 0.17768 0.36530 0.47169 1.13248 0.85915 0.98121 0.83076 1.30731 1.09069 1.00406 0.41398 0.17730 0.34066 1.13246 0.85919 0.97701 0.83727 1.15006 1.29511 0.95231 0.24312 0.38410 0.33967 1.16012 0.82973 0.92936 0.80904 0.82446 1.11086 0.85920 -0.05459 0.19135 0.26761 1.17430 0.81393 0.75625 0.43277 0.89864 0.90191 0.83471 -0.05735 -0.12765 0.13272 1.17437 0.81403 0.77564 0.38475 0.89427 0.91172 0.78261 -0.05548 0.02866 0.20117 1.17438 0.81401 0.75583 0.55117 0.90063 0.93105 0.78743 0.05706 0.18597 0.20807 1.17438 0.81399 0.75612 0.54934 0.94009 0.88987 0.78992 0.14868 0.05361 0.20769 1.17439 0.81413 0.75723 0.50949 0.92801 0.89880 0.79553 0.13478 -0.00235 0.20627 1.17438 0.81412 0.75659 0.50909 0.90459 0.92163 0.79684 -0.02838 0.16701 0.20624 1.17443 0.81401 0.76247 0.52560 0.91186 0.95056 0.74091 0.00666 0.13927 0.21581 1.17439 0.81404 0.75857 0.51632 0.97462 0.89241 0.75179 0.08960 0.04273 0.22045 1.17442 0.81413 0.76064 0.51420 0.92409 0.90802 0.77787 0.10544 0.07028 0.17077 1.17456 0.81379 0.80860 0.20254 0.84771 0.88765 0.74488 0.11857 0.08492 0.16199 1.17441 0.81402 0.75903 0.53669 0.96141 0.90284 0.75293 0.09725 0.06127 0.23009 1.17444 0.81397 0.76174 0.54768 0.92263 0.94639 0.73722 -0.01313 0.16366 0.22073 1.17452 0.81393 0.79551 0.32471 0.88881 0.91749 0.71419 0.06100 0.02996 0.15828 0.51281 0.22068 0.51384 0.22573 0.50911 0.22573 0.51115 0.22193 0.51716 0.24088 0.51742 0.24256 0.51714 0.24255 0.51072 0.22568 0.51095 0.22722 4.5255 2.0823 0.0447 4.9818 -101.0552 -97.9049 -97.5198 16.0848 3.6090 -2.3863 -2.2286 0.9217 1.3069 16.0848 3.6090 -2.3863 254.0725 26.2208 -2.5877 4.6427 -57.6388 10.9928 -3.0235 -4.7088 -4.0407 -13.0205 -7291.7043 -1002.6271 -172.8577 542.9474 155.9621 85.9308 4.1183 -17.2406 11.4597 -1258.6592 -1191.9698 -190.9858 -29.9489 -13.2074 -16.0867 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 0 218.1439999999999 AuxInfo=1/0/N:13,9,10,7,8,11,12,15,16,5,6,17,14,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:26OO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;;s4;s5;s5;s7;s8;s6;s6;s9s10;s1s2s5;s11;s12;s3s15s16;s7;s8;s11;s12;s9;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374054 0.000000 6.266962 8.201906 0.000000 1.451839 2.702542 5.502491 0.000000 2.405263 2.442384 8.564869 3.715117 0.000000 2.292564 4.033516 4.169015 1.340934 4.697618 0.000000 3.719493 2.894330 9.952255 4.888235 1.421224 5.993340 0.000000 2.756347 3.714482 8.278103 4.207765 1.420631 4.854102 2.459289 0.000000 4.856018 4.302038 10.938986 6.142537 2.451313 7.147701 1.408650 2.833693 0.000000 4.166530 4.889965 9.446557 5.617995 2.449406 6.226656 2.829407 1.410236 2.452397 0.000000 3.638986 4.920144 3.650157 2.351093 6.019530 1.468424 7.235839 6.295675 8.465082 7.679899 0.000000 2.740256 4.962524 3.653895 2.516717 4.929203 1.466815 6.332482 4.650763 7.285565 5.887516 2.530989 0.000000 5.035715 5.127232 10.714336 6.448820 2.828622 7.248578 2.446297 2.449381 1.415752 1.415224 8.660506 7.098171 0.000000 1.455899 1.238673 7.680093 2.413122 1.487143 3.587940 2.481564 2.555982 3.785693 3.834358 4.764087 4.195368 4.314411 0.000000 4.761161 6.261302 2.414771 3.621528 7.166374 2.469025 8.448289 7.259003 9.616683 8.594411 1.371124 2.886039 9.683251 6.008160 0.000000 4.109802 6.290606 2.410395 3.724396 6.275283 2.458019 7.686118 5.886662 8.594633 7.036827 2.868959 1.371005 8.313597 5.563869 2.528757 0.000000 5.018090 6.924649 1.277288 4.225599 7.348216 2.891782 8.721304 7.150347 9.748416 8.377163 2.486784 2.500246 9.598220 6.417420 1.481194 1.487375 0.000000 4.072601 2.556401 10.328078 4.998148 2.171451 6.230447 1.094977 3.442956 2.186824 3.924180 7.330149 6.797663 3.447031 2.650532 8.619088 8.168309 9.067387 0.000000 2.386034 4.027899 7.283801 3.771649 2.180453 4.146304 3.448321 1.092945 3.926624 2.178022 5.613836 3.709903 3.442090 2.789835 6.448130 4.877735 6.200166 4.341001 0.000000 3.952699 4.683824 4.571302 2.512312 6.199018 2.193223 7.279259 6.703538 8.591819 8.111895 1.094959 3.502799 8.959033 4.809417 2.164438 3.961846 3.497438 7.208736 6.165683 0.000000 2.419255 4.788980 4.561031 2.800721 4.243192 2.206796 5.664101 3.735839 6.479842 4.890045 3.512075 1.093234 6.157979 3.812852 3.978303 2.155865 3.503053 6.268632 2.724082 4.387718 0.000000 5.836734 4.964141 11.988907 7.055762 3.443431 8.126541 2.172604 3.928657 1.094965 3.444854 9.399466 8.339155 2.181258 4.653592 10.591194 9.660750 10.784732 2.521767 5.021589 9.449960 7.558196 0.000000 4.800831 5.851528 9.476559 6.233918 3.441867 6.649398 3.924525 2.173498 3.444303 1.095122 8.117474 6.074346 2.179677 4.724897 8.898592 7.082696 8.500377 5.019298 2.508123 8.666708 5.008297 4.349216 0.000000 6.102163 6.201740 11.624758 7.526351 3.924208 8.284908 3.438252 3.440702 2.180588 2.179859 9.711591 8.048613 1.095586 5.409867 10.699675 9.215386 10.544372 4.354466 4.346332 10.038156 7.065894 2.512302 2.509560 0.000000 5.750255 7.047617 2.653820 4.510277 8.149361 3.478022 9.390058 8.313480 10.599828 9.662576 2.160034 3.979665 10.723725 6.922540 1.094855 3.508853 2.203284 9.486511 7.526928 2.535476 5.072398 11.549350 9.986947 11.751961 0.000000 4.809390 7.102882 2.633920 4.661294 6.765584 3.470148 8.186372 6.159186 8.958674 7.159671 3.963074 2.160249 8.509144 6.255313 3.504165 1.095829 2.202450 8.778333 5.088142 5.056775 2.523121 10.045769 7.036354 9.327850 4.387881 0.000000 1.3539654 0.1840689 0.1620498 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= 180 180 180 180 180 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 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= 7260 NPrTT= 38059 LenC2= 6190 LenP2D= 20611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.04D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 179 179 179 179 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -779.809133434332 -779.126966608975 0.682166825356 -779.759928939539 -0.632962330564 -780.016859419397 -0.256930479858 -780.104439669425 -0.087580250028 -780.127027422093 -0.022587752667 -780.131592422802 -0.004565000710 -780.132988242216 -0.001395819413 -780.133105840153 -0.000117597937 -780.133120863923 -0.000015023770 -780.133243099822 -0.000122235899 -780.133242808770 0.000000291051 -780.133243218070 -0.000000409300 -780.133243370020 -0.000000151950 -780.133243467156 -0.000000097136 -780.133243473899 -0.000000006743 -780.133243474766 -0.000000000867 -780.133243474803 -0.000000000038 -780.133243474819 -0.000000000016 -780.133243475 19 7.773953671624e+02 -3.897806274783e+03 1.301730301983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78046853e+00 8.19255481e-01 1.75953786e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003699209 0.024148957 0.001996704 0.004078462 -0.067451710 0.004368391 -0.079500320 0.041000825 0.003224556 -0.006271853 -0.035901750 -0.005609702 -0.002989747 -0.011662666 0.001411776 -0.033291585 0.018390333 0.002459035 0.002980449 -0.009297734 0.002567012 -0.008848372 0.007020842 -0.004102371 0.008970725 -0.004360825 0.004960541 -0.001939608 0.008667445 -0.004771307 0.036132203 -0.013189776 -0.001176811 0.035086610 -0.018082204 -0.002372353 0.009646946 0.007490844 0.000261289 0.008426220 0.060393069 -0.003011607 -0.027248656 0.014493207 0.001723261 -0.027367168 0.010765598 0.001088462 0.074277126 -0.038769203 -0.003040015 -0.000926457 -0.001570841 0.000133503 -0.000439454 0.000111609 -0.000388607 0.000594863 0.000162516 -0.000139513 -0.000143881 0.002356784 0.000457443 0.002943355 -0.000869913 0.001589169 -0.000215684 0.003244042 -0.001692422 0.002576903 0.002009649 0.000012548 -0.001317798 -0.002267503 -0.000511805 0.001087510 0.003168406 0.000562823 0.079500320 0.020401789 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -780.150027122955 -780.150240537833 -0.000213414879 -780.150239480593 0.000001057240 -780.150241065559 -0.000001584966 -780.150241539634 -0.000000474075 -780.150289673678 -0.000048134043 -780.150289641547 0.000000032131 -780.150289535461 0.000000106086 -780.150289837717 -0.000000302256 -780.150289888783 -0.000000051066 -780.150289890250 -0.000000001467 -780.150289890363 -0.000000000114 -780.150289890365 -0.000000000002 -780.150289890364 0.000000000001 -780.150289890 14 7.764504716149e+02 -3.867820682108e+03 1.287356940588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13256 0.85904 0.96452 0.93817 0.94444 1.15796 1.25094 0.20708 0.37435 0.47850 1.13256 0.85910 0.98284 0.85080 1.30550 1.05951 1.00345 0.43444 0.19790 0.35714 1.13258 0.85909 0.98119 0.86928 1.11635 1.29215 0.93613 0.26991 0.40763 0.34987 1.16037 0.82950 0.94424 0.86406 0.80197 1.06122 0.84849 -0.01979 0.19562 0.27423 1.17434 0.81395 0.75509 0.45709 0.89727 0.91221 0.80497 -0.08912 -0.18119 0.23828 1.17441 0.81401 0.77927 0.37878 0.88940 0.91604 0.77261 -0.06856 -0.01371 0.20816 1.17441 0.81403 0.75686 0.56174 0.90939 0.96117 0.73077 0.03267 0.17816 0.21595 1.17441 0.81400 0.75607 0.55942 0.95419 0.91147 0.73682 0.14018 0.04239 0.22514 1.17441 0.81416 0.75692 0.52250 0.94108 0.91429 0.75080 0.12378 -0.02346 0.23876 1.17441 0.81415 0.75617 0.52122 0.91007 0.94320 0.75291 -0.05178 0.15341 0.24118 1.17444 0.81404 0.76229 0.54113 0.90626 0.95291 0.73469 0.01262 0.13658 0.22117 1.17441 0.81407 0.75879 0.52650 0.96553 0.89392 0.74590 0.08792 0.03504 0.22501 1.17445 0.81415 0.76115 0.52770 0.93532 0.92380 0.73118 0.08891 0.02776 0.23218 1.17465 0.81382 0.80811 0.23407 0.83045 0.87341 0.73325 0.10418 0.08123 0.16369 1.17444 0.81405 0.75930 0.54783 0.95280 0.90184 0.74388 0.10168 0.06058 0.23162 1.17447 0.81400 0.76244 0.55980 0.91212 0.94904 0.72374 -0.01206 0.15946 0.22373 1.17459 0.81397 0.79371 0.34426 0.87275 0.91175 0.70419 0.04301 0.01415 0.17779 0.51008 0.21839 0.51394 0.23275 0.50857 0.22340 0.51048 0.22688 0.51453 0.24597 0.51478 0.24928 0.51471 0.24726 0.50877 0.22494 0.50868 0.22930 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 C C C C C C C C C C C C C H H H H H H H H H -0.307573 -0.183242 -0.214196 0.040092 0.217120 0.149590 -0.335153 -0.314091 -0.213250 -0.214934 -0.256141 -0.227088 -0.216609 0.183129 -0.288026 -0.266740 0.149828 0.271532 0.253307 0.268033 0.262631 0.239497 0.235939 0.238032 0.266294 0.262019 0.00000 1.84274691e+00 8.35370310e-01 -3.03593308e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6838 2.1233 -0.0772 5.1432 -101.0748 -96.2142 -100.7124 16.7264 -1.6946 -0.0629 -1.7410 3.1196 -1.3786 16.7264 -1.6946 -0.0629 297.8188 27.9128 -5.8804 8.2395 -70.8120 12.2585 -9.4951 -6.1270 -5.5820 -1.7947 -7641.1017 -1013.6144 -117.4333 550.2261 -139.8955 87.1799 42.1170 -79.0759 46.4429 -1296.3023 -1291.2914 -201.9001 13.1365 -35.7053 -17.9392 0 -780.1502899 5.34E-9 8.597E-5 -1.294391,2.3193658,-1.0249748,12.4356914,-1.2599099,-0.0467396 C01 [X(C13H9N1O3)] 1.8427469 0.8353703 -0.0303593 @ -0.000260635 0.000009813 -0.000023195 -0.000049599 0.000322019 -0.000017235 -0.000103035 0.000057714 0.000005856 0.000118126 0.000096553 -0.000001332 -0.000091627 -0.000032545 -0.000020335 0.000015447 0.000023242 0.000141859 0.000020627 0.000027383 -0.000002732 0.000048823 0.000053057 0.000004967 -0.000012823 0.000009057 0.000005033 -0.000025353 -0.000022688 -0.000006542 -0.000029340 -0.000006991 -0.000094144 -0.000045263 -0.000004191 -0.000037412 -0.000017021 -0.000022067 -0.000000941 0.000294614 -0.000413127 0.000045566 -0.000021176 0.000030710 0.000015436 -0.000027875 0.000009976 0.000009650 0.000188285 -0.000102474 -0.000041424 -0.000007716 0.000001172 0.000008132 0.000002867 -0.000014748 -0.000005149 -0.000000017 0.000002294 0.000010482 -0.000002034 -0.000011403 -0.000005764 -0.000004927 0.000008905 -0.000003687 0.000008035 -0.000008440 0.000001584 -0.000004478 -0.000002628 -0.000003641 0.000012427 0.000006872 0.000014209 -0.000006333 -0.000017463 0.000000758 218.1439999999999 AuxInfo=1/0/N:13,9,10,7,8,11,12,15,16,5,6,17,14,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:26OO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;;s4;s5;s5;s7;s8;s6;s6;s9s10;s1s2s5;s11;s12;s3s15s16;s7;s8;s11;s12;s9;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000264829 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:13,9,10,7,8,11,12,15,16,5,6,17,14,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:26OO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;;s4;s5;s5;s7;s8;s6;s6;s9s10;s1s2s5;s11;s12;s3s15s16;s7;s8;s11;s12;s9;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29846.inp" -scrdir="/scratch/" chk=000264829-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264829 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 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000422 0.000090 0.107107 0.033889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.011681e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1023.8629258175 188 444 188 59 59 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 0 218.1439999999999 AuxInfo=1/0/N:13,9,10,7,8,11,12,15,16,5,6,17,14,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:26OO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;;s4;s5;s5;s7;s8;s6;s6;s9s10;s1s2s5;s11;s12;s3s15s16;s7;s8;s11;s12;s9;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374055 0.000000 6.266962 8.201906 0.000000 1.451839 2.702542 5.502492 0.000000 2.405263 2.442383 8.564869 3.715117 0.000000 2.292563 4.033516 4.169016 1.340934 4.697617 0.000000 3.719494 2.894331 9.952256 4.888236 1.421225 5.993341 0.000000 2.756348 3.714483 8.278104 4.207766 1.420632 4.854102 2.459289 0.000000 4.856018 4.302038 10.938986 6.142537 2.451313 7.147701 1.408650 2.833693 0.000000 4.166530 4.889966 9.446557 5.617995 2.449407 6.226657 2.829407 1.410235 2.452397 0.000000 3.638986 4.920144 3.650157 2.351093 6.019530 1.468425 7.235840 6.295676 8.465082 7.679899 0.000000 2.740256 4.962524 3.653895 2.516718 4.929203 1.466815 6.332483 4.650764 7.285565 5.887517 2.530990 0.000000 5.035716 5.127232 10.714337 6.448820 2.828623 7.248578 2.446296 2.449380 1.415752 1.415224 8.660507 7.098172 0.000000 1.455899 1.238674 7.680093 2.413122 1.487143 3.587940 2.481565 2.555982 3.785693 3.834359 4.764087 4.195368 4.314412 0.000000 4.761161 6.261302 2.414772 3.621528 7.166373 2.469025 8.448290 7.259004 9.616683 8.594412 1.371124 2.886039 9.683251 6.008160 0.000000 4.109801 6.290606 2.410396 3.724396 6.275283 2.458019 7.686118 5.886662 8.594632 7.036826 2.868960 1.371005 8.313597 5.563868 2.528758 0.000000 5.018090 6.924649 1.277289 4.225599 7.348216 2.891781 8.721305 7.150348 9.748416 8.377163 2.486784 2.500246 9.598220 6.417420 1.481194 1.487376 0.000000 4.072601 2.556401 10.328078 4.998148 2.171451 6.230446 1.094978 3.442956 2.186824 3.924181 7.330149 6.797663 3.447032 2.650532 8.619088 8.168309 9.067387 0.000000 2.386034 4.027900 7.283802 3.771650 2.180453 4.146304 3.448321 1.092945 3.926623 2.178022 5.613837 3.709904 3.442090 2.789835 6.448131 4.877735 6.200167 4.341001 0.000000 3.952699 4.683824 4.571302 2.512312 6.199018 2.193223 7.279260 6.703539 8.591819 8.111896 1.094959 3.502799 8.959034 4.809417 2.164437 3.961846 3.497437 7.208736 6.165684 0.000000 2.419256 4.788980 4.561031 2.800721 4.243192 2.206797 5.664101 3.735840 6.479842 4.890045 3.512075 1.093235 6.157980 3.812852 3.978303 2.155864 3.503052 6.268632 2.724082 4.387719 0.000000 5.836734 4.964140 11.988907 7.055762 3.443431 8.126541 2.172603 3.928657 1.094966 3.444855 9.399466 8.339155 2.181258 4.653592 10.591194 9.660750 10.784732 2.521767 5.021588 9.449961 7.558196 0.000000 4.800831 5.851529 9.476560 6.233919 3.441867 6.649399 3.924524 2.173498 3.444303 1.095122 8.117475 6.074346 2.179677 4.724897 8.898593 7.082696 8.500377 5.019298 2.508122 8.666709 5.008297 4.349216 0.000000 6.102163 6.201740 11.624758 7.526351 3.924208 8.284908 3.438251 3.440702 2.180589 2.179858 9.711591 8.048613 1.095586 5.409867 10.699675 9.215385 10.544372 4.354466 4.346331 10.038156 7.065894 2.512303 2.509559 0.000000 5.750255 7.047617 2.653820 4.510277 8.149360 3.478022 9.390059 8.313481 10.599828 9.662577 2.160034 3.979664 10.723725 6.922540 1.094855 3.508854 2.203283 9.486511 7.526929 2.535476 5.072399 11.549350 9.986948 11.751961 0.000000 4.809390 7.102882 2.633920 4.661295 6.765584 3.470148 8.186372 6.159187 8.958674 7.159671 3.963075 2.160249 8.509144 6.255313 3.504165 1.095829 2.202450 8.778333 5.088143 5.056776 2.523121 10.045770 7.036355 9.327850 4.387881 0.000000 C13H9NO3 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 0 218.1439999999999 AuxInfo=1/0/N:13,9,10,7,8,11,12,15,16,5,6,17,14,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.1,16.1/rA:26OO1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;;s4;s5;s5;s7;s8;s6;s6;s9s10;s1s2s5;s11;s12;s3s15s16;s7;s8;s11;s12;s9;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3539650 0.1840689 0.1620498 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= 7260 NPrTT= 38059 LenC2= 6190 LenP2D= 20611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.04D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 179 179 179 179 179 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -779.808328731496 -779.620868493919 0.187460237577 -779.818056705513 -0.197188211594 -777.163724132255 2.654332573258 -779.864308926309 -2.700584794054 -780.035553263806 -0.171244337496 -780.113520986318 -0.077967722512 -780.143666027217 -0.030145040899 -780.147321430130 -0.003655402913 -780.149958824317 -0.002637394187 -780.150065732959 -0.000106908643 -780.150131399900 -0.000065666941 -780.150137947423 -0.000006547523 -780.150263527322 -0.000125579899 -780.150255849507 0.000007677815 -780.150263675221 -0.000007825713 -780.150263999280 -0.000000324060 -780.150264041964 -0.000000042683 -780.150264048005 -0.000000006042 -780.150264048562 -0.000000000556 -780.150264048672 -0.000000000111 -780.150264048661 0.000000000011 -780.150264049 22 7.764506819868e+02 -3.867821095197e+03 1.287357223344e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 939524096 MDV= 781572638 LenX= 781572638 LenY= 781536853 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= 17766 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= 939523644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207731. 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= 17766 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= 9.40D-15 1.23D-09 XBig12= 1.68D+03 3.67D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.40D-15 1.23D-09 XBig12= 1.57D+03 1.21D+01. 78 vectors produced by pass 2 Test12= 9.40D-15 1.23D-09 XBig12= 7.11D+00 4.03D-01. 78 vectors produced by pass 3 Test12= 9.40D-15 1.23D-09 XBig12= 7.40D-03 8.96D-03. 69 vectors produced by pass 4 Test12= 9.40D-15 1.23D-09 XBig12= 2.24D-06 1.61D-04. 16 vectors produced by pass 5 Test12= 9.40D-15 1.23D-09 XBig12= 1.91D-10 1.54D-06. 2 vectors produced by pass 6 Test12= 9.40D-15 1.23D-09 XBig12= 3.87D-14 3.67D-08. 1 vectors produced by pass 7 Test12= 9.40D-15 1.23D-09 XBig12= 1.37D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.46D-14 Solved reduced A of dimension 400 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.087 -18.853 164.102 0.261 -0.025 58.980 781.405 -172.632 413.206 -0.503 -0.163 86.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1260.700S Mon Mar 5 22:57:35 2018 -18.85459 -18.78443 -18.76610 -14.09135 -10.04995 -10.00052 -9.98511 -9.95133 -9.94952 -9.94877 -9.94350 -9.93747 -9.93666 -9.93617 -9.93426 -9.93330 -9.93237 -1.04512 -0.97699 -0.95349 -0.85038 -0.80601 -0.77451 -0.72193 -0.71707 -0.70266 -0.64982 -0.60779 -0.58503 -0.57286 -0.55285 -0.52901 -0.49838 -0.47046 -0.45982 -0.44078 -0.43232 -0.43040 -0.42713 -0.41596 -0.41337 -0.40527 -0.40009 -0.39003 -0.38400 -0.36420 -0.35739 -0.34473 -0.34297 -0.33867 -0.32624 -0.30794 -0.27215 -0.26512 -0.25722 -0.25344 -0.25161 -0.24058 -0.21431 -0.15634 -0.10568 -0.06652 -0.06304 -0.03390 -0.01452 -0.00413 0.06623 0.07245 0.08418 0.08600 0.09888 0.10945 0.11699 0.11931 0.12757 0.13667 0.14358 0.15285 0.16015 0.17644 0.18206 0.18733 0.19218 0.20804 0.22475 0.23629 0.24702 0.24820 0.26058 0.27581 0.27759 0.29442 0.30123 0.30152 0.30992 0.31094 0.31480 0.32340 0.32632 0.33452 0.34277 0.34832 0.35333 0.36005 0.36214 0.36287 0.37813 0.37911 0.37983 0.38147 0.39156 0.39590 0.40477 0.40807 0.41142 0.42579 0.43042 0.44707 0.45140 0.45328 0.46588 0.47849 0.50753 0.51403 0.55463 0.56920 0.57441 0.58056 0.58211 0.59837 0.60454 0.61143 0.64298 0.64735 0.67382 0.67689 0.69959 0.71262 0.73836 0.73970 0.77900 0.80160 0.82207 0.82625 0.86260 0.87576 0.88800 0.90379 0.91034 0.94474 0.96300 0.96654 0.98146 0.99853 1.01625 1.03354 1.05686 1.10411 1.14345 1.14829 1.18551 1.21344 1.26137 1.27647 1.33541 1.42233 1.42881 1.47444 1.64113 1.68219 1.72629 22.23382 22.24538 22.45740 22.49983 22.51159 22.52796 22.55337 22.55892 22.63137 22.65106 22.65936 22.71232 22.74939 31.47115 41.47279 41.52250 41.54015 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 C C C C C C C C C C C C C H H H H H H H H H -0.307574 -0.183249 -0.214198 0.040123 0.217135 0.149567 -0.335207 -0.314062 -0.213222 -0.214957 -0.256149 -0.227086 -0.216624 0.183152 -0.288073 -0.266759 0.149856 0.271544 0.253281 0.268044 0.262638 0.239487 0.235951 0.238043 0.266311 0.262030 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C C C C C C C C -0.307574 -0.183249 -0.214198 0.040123 0.217135 0.149567 -0.063663 -0.060781 0.026264 0.020994 0.011895 0.035552 0.021418 0.183152 -0.021762 -0.004730 0.149856 0.00000 -1.83469452e+00 -8.53457653e-01 9.31872283e-03 3.29086555e+02 -1.88526695e+01 1.64102063e+02 2.60882939e-01 -2.49504955e-02 5.89799729e+01 -11.2687 -5.0355 -0.0005 0.0005 0.0007 3.2376 6.7788 34.8430 52.4520 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 -7.6418 34.7973 52.4497 60.0647 111.8352 162.8415 164.9123 217.2538 230.4561 293.1140 307.3863 397.9981 400.5654 413.5977 436.1671 438.0756 475.8668 505.0058 548.2081 599.6104 612.9411 653.2931 670.7346 696.4797 742.4968 766.1490 767.7877 784.4337 793.7695 859.0967 860.7531 875.2675 894.7067 931.5831 941.4557 952.4667 990.5432 991.6858 993.9823 997.5888 1010.7461 1027.4828 1086.4130 1090.9944 1159.8474 1176.6900 1184.3884 1220.7369 1253.1607 1316.4598 1320.5091 1351.2515 1390.8975 1402.5930 1438.6080 1473.9439 1479.1735 1549.5902 1578.3224 1586.5174 1610.4235 1632.1030 1683.0593 3135.2094 3146.7483 3151.3515 3151.8061 3158.6862 3170.2146 3175.7679 3181.9175 3182.2770 4.1221 4.8117 6.6096 8.4549 8.9808 5.4998 5.7921 8.7948 6.7922 7.5738 5.1466 9.4659 2.7964 3.7054 5.7985 3.8241 9.8573 2.2849 7.9945 7.3055 6.4580 7.5487 5.0752 1.6374 6.5171 3.9434 6.2457 1.3578 2.0804 8.0925 1.2619 1.8899 11.1598 5.3797 4.0226 1.4219 6.1817 1.2982 1.3769 1.3019 1.3381 2.1040 1.5247 1.4812 1.1176 1.0554 1.1620 3.3625 1.7217 1.3759 2.2351 1.7419 9.7790 3.5615 2.2494 4.5983 2.9498 7.2818 7.9825 6.2365 6.0427 6.5734 12.7409 1.0858 1.0892 1.0881 1.0875 1.0939 1.0981 1.0994 1.0979 1.0983 0.0001 0.0034 0.0107 0.0180 0.0662 0.0859 0.0928 0.2446 0.2125 0.3834 0.2865 0.8834 0.2644 0.3735 0.6499 0.4324 1.3152 0.3433 1.4156 1.5475 1.4295 1.8982 1.3453 0.4680 2.1169 1.3638 2.1693 0.4923 0.7723 3.5190 0.5509 0.8530 5.2634 2.7508 2.1007 0.7600 3.5736 0.7522 0.8015 0.7634 0.8054 1.3087 1.0603 1.0387 0.8858 0.8610 0.9604 2.9523 1.5930 1.4049 2.2963 1.8739 11.1464 4.1281 2.7429 5.8858 3.8026 10.3020 11.7160 9.2487 9.2334 10.3165 21.2643 6.2881 6.3543 6.3668 6.3653 6.4304 6.5021 6.5328 6.5490 6.5529 0.1733 0.0036 0.9840 4.8291 3.1173 3.7926 7.5116 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