Gaussian 09 GINC-KIMIK2064 CBGUSER 000225738 EM64L-G09RevD.01 9-Dec-2017 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 228.16199999999986 0 1 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,8,6,5,9,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:28O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s3;s2s4s6;s5;s6;s8;s8;s10;s11s14;s12;s13;s16s17;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2432.inp" -scrdir="/scratch/" chk=000225738.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 000225738 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 16 16 14 14 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 5 5 5 6 6 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 7 9 4 7 8 9 19 6 7 10 9 11 12 13 14 20 15 21 16 22 17 23 15 24 25 18 26 18 27 28 1.2159 1.2184 1.4125 1.4299 1.4584 1.4158 1.0337 1.4037 1.4887 1.4021 1.4836 1.401 1.4054 1.4044 1.3975 1.0949 1.3975 1.0945 1.3963 1.0919 1.397 1.0895 1.4 1.0911 1.091 1.399 1.0903 1.3985 1.09 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 7 3 3 9 6 6 7 5 5 9 1 1 3 3 3 12 2 2 4 5 5 14 6 6 15 8 8 16 8 8 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 3 3 3 4 4 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 18 18 18 7 8 8 9 19 19 7 10 10 9 11 11 3 5 5 12 13 13 4 6 6 14 20 20 15 21 21 16 22 22 17 23 23 15 24 24 14 25 25 18 26 26 18 27 27 17 28 28 120.361 114.4355 120.4643 122.3145 113.5986 117.4093 121.322 119.8991 118.7763 120.0236 120.2891 119.6833 118.6546 124.363 116.825 117.4946 121.433 121.0652 116.7064 126.4227 116.7433 119.6908 119.3717 120.9374 119.5673 119.4033 121.0293 118.9796 120.3245 120.6773 118.9842 121.0665 119.9391 120.312 119.7613 119.9268 120.2416 119.8063 119.9522 120.481 119.5157 120.0032 120.477 119.5491 119.9722 120.0022 119.9847 120.0118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 7 7 8 8 4 4 8 8 4 4 7 7 3 3 19 19 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 9 9 3 3 13 13 3 3 12 12 5 5 20 20 6 6 21 21 8 8 22 22 8 8 23 23 10 10 24 24 12 12 26 26 13 13 27 27 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 9 19 9 19 1 5 1 5 12 13 12 13 2 6 2 6 9 11 9 11 1 3 1 3 14 20 14 20 2 4 2 4 15 21 15 21 16 22 16 22 17 23 17 23 15 24 15 24 14 25 14 25 18 26 18 26 18 27 18 27 11 25 11 25 17 28 17 28 16 28 16 28 -19.0174 -169.5621 -174.7383 34.717 -173.2315 11.128 -18.9729 165.3867 -145.6011 33.4274 58.7053 -122.2661 -167.0083 16.8307 -17.5126 166.3264 1.1902 -179.5424 -179.4 -0.1325 -178.0169 -2.6519 2.5668 177.9318 0.0471 179.9953 179.472 -0.5798 176.4129 -7.8499 -2.8591 172.8782 0.162 -179.8614 179.4319 -0.5914 178.3832 -3.1748 -0.6491 177.7929 -177.8613 3.3013 1.1327 -177.7047 0.0076 179.9691 -179.9398 0.0217 -0.1069 179.8923 179.9168 -0.084 -0.3117 179.6153 -178.748 1.1789 -0.6619 179.8109 178.1889 -1.3383 0.0225 -179.9767 -179.9389 0.0619 0.7741 -179.6448 -179.1525 0.4286 -0.2785 -179.8595 179.2467 -0.3343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7395 LenP2D= 24780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.68D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00601 0.01001 0.01103 0.01205 0.01333 0.01491 0.01682 0.01784 0.01871 0.02046 0.02073 0.02085 0.02091 0.02096 0.02101 0.02104 0.02105 0.02107 0.02112 0.02112 0.02122 0.02124 0.02140 0.03777 0.04305 0.14801 0.15900 0.15949 0.15998 0.16000 0.16000 0.16000 0.16014 0.16017 0.16046 0.21237 0.21999 0.22015 0.22219 0.22684 0.23412 0.23578 0.24510 0.24890 0.24990 0.25181 0.26576 0.32292 0.32980 0.33583 0.34267 0.34332 0.34693 0.34715 0.34772 0.34787 0.34835 0.34887 0.34992 0.37273 0.39037 0.41068 0.41396 0.41560 0.41856 0.42072 0.42729 0.44169 0.45199 0.45310 0.45733 0.45757 0.45873 0.46131 0.46776 0.49223 0.75265 0.96659 RFO step: Lambda=-1.23951057D-06. 1 2 3 0.00185801 0.00000187 0.00000000 0.00000195 0.00000147 0.00000147 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.39823 2.39949 2.69126 2.67347 2.72695 2.63508 1.93476 2.69000 2.81743 2.67992 2.80229 2.67547 2.67940 2.68375 2.65992 2.06804 2.66006 2.06848 2.66547 2.06101 2.66669 2.07039 2.68357 2.06965 2.06959 2.67282 2.06964 2.67046 2.06973 2.06924 2.10203 2.00663 2.16987 2.20915 2.00566 2.05702 2.13847 2.08500 2.05953 2.09953 2.09996 2.08330 2.11721 2.14967 2.01584 2.10481 2.08082 2.09738 2.08982 2.19399 1.99914 2.09498 2.06141 2.12678 2.09103 2.06315 2.12900 2.08221 2.09236 2.10844 2.09068 2.10263 2.08905 2.09985 2.09189 2.09144 2.09554 2.09513 2.09251 2.11042 2.07813 2.09462 2.10092 2.08349 2.09866 2.08465 2.09982 2.09871 0.04454 -2.93107 -2.99798 0.30960 3.12305 -0.05062 -0.12733 2.98218 -2.53552 0.58570 0.70952 -2.45244 -3.10896 0.01067 -0.13768 2.98195 0.04864 -3.12347 -3.11384 -0.00276 3.11481 0.00596 -0.00619 -3.11504 -0.00039 -3.13687 3.12126 -0.01522 3.06273 -0.05538 -0.04864 3.11643 0.00463 -3.13205 3.11599 -0.02069 3.11708 -0.04443 -0.00395 3.11773 -3.10701 0.07861 0.01430 -3.08326 0.00167 -3.14037 3.13795 -0.00409 -0.00334 3.13947 3.13315 -0.00723 -0.00922 3.13882 -3.13070 0.01734 -0.01161 -3.13678 3.08629 -0.03887 0.00020 3.14058 -3.14094 -0.00056 0.01191 -3.13531 -3.13619 -0.00022 -0.00137 -3.13734 3.12365 -0.01232 0.00031 0.00032 -0.00014 -0.00014 -0.00018 -0.00024 0.00000 -0.00010 -0.00016 -0.00004 -0.00011 -0.00004 -0.00004 0.00007 -0.00008 0.00003 -0.00009 0.00004 -0.00008 0.00001 -0.00005 -0.00001 0.00005 -0.00001 -0.00002 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00023 -0.00022 0.00005 -0.00006 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00009 0.00011 -0.00003 -0.00023 0.00025 -0.00002 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00004 0.00001 0.00003 -0.00002 0.00000 0.00003 0.00005 0.00001 0.00003 -0.00002 0.00001 0.00007 -0.00004 0.00004 -0.00007 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00008 0.00004 -0.00008 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00064 0.00069 0.00018 -0.00059 -0.00011 -0.00040 0.00002 -0.00005 -0.00042 0.00000 -0.00041 -0.00004 -0.00009 -0.00008 -0.00026 0.00004 -0.00027 0.00005 -0.00011 0.00001 -0.00012 -0.00005 0.00006 -0.00005 -0.00005 -0.00011 -0.00005 -0.00011 -0.00006 -0.00003 -0.00007 0.00016 0.00003 -0.00041 -0.00001 0.00027 -0.00016 0.00000 0.00017 -0.00021 0.00003 0.00017 -0.00023 -0.00014 0.00035 -0.00037 0.00025 0.00014 -0.00020 -0.00037 0.00048 -0.00006 -0.00024 0.00030 -0.00006 -0.00021 0.00028 -0.00001 0.00002 0.00000 -0.00014 -0.00024 0.00039 0.00004 0.00000 -0.00004 0.00005 -0.00001 -0.00003 -0.00013 0.00017 -0.00004 0.00000 0.00003 -0.00004 0.00014 -0.00009 -0.00005 0.00078 0.00183 -0.00062 0.00043 -0.00028 -0.00049 0.00127 0.00106 0.00039 0.00116 -0.00107 -0.00030 0.00185 -0.00071 0.00075 -0.00181 -0.00024 -0.00030 -0.00003 -0.00009 0.00003 0.00026 -0.00017 0.00005 0.00009 -0.00004 0.00028 0.00015 -0.00232 0.00042 -0.00225 0.00049 0.00007 -0.00005 0.00000 -0.00012 0.00042 0.00066 -0.00036 -0.00012 -0.00036 -0.00065 0.00041 0.00012 -0.00006 -0.00002 0.00007 0.00012 -0.00004 -0.00006 0.00008 0.00006 0.00013 0.00002 -0.00011 -0.00022 -0.00024 -0.00027 0.00004 0.00001 0.00004 0.00005 -0.00001 0.00001 0.00004 -0.00036 0.00016 -0.00024 0.00001 0.00041 0.00004 0.00044 -0.00015 -0.00018 -0.00044 0.00023 -0.00032 -0.00022 -0.00002 -0.00013 -0.00009 -0.00004 0.00004 -0.00002 0.00006 0.00020 0.00008 0.00004 0.00007 0.00005 -0.00004 -0.00003 0.00003 0.00003 0.00008 0.00001 0.00001 0.00002 0.00004 0.00007 0.00002 0.00003 0.00003 0.00038 -0.00040 0.00048 -0.00039 -0.00028 0.00022 0.00002 -0.00023 0.00013 -0.00003 -0.00010 0.00007 0.00032 -0.00040 -0.00026 0.00044 -0.00018 0.00006 0.00039 -0.00046 0.00007 0.00004 -0.00011 0.00009 -0.00001 -0.00009 0.00009 0.00001 -0.00009 0.00008 0.00021 -0.00031 -0.00008 -0.00011 0.00019 -0.00008 -0.00010 0.00018 0.00008 -0.00016 0.00008 0.00002 -0.00011 0.00009 -0.00009 0.00000 0.00008 0.00001 0.00139 -0.00011 0.00127 -0.00007 -0.00005 0.00011 0.00012 0.00137 0.00131 0.00122 0.00116 0.00026 -0.00004 -0.00115 -0.00146 -0.00019 -0.00033 0.00005 -0.00010 0.00016 0.00015 -0.00007 -0.00008 0.00008 0.00003 0.00031 0.00026 -0.00020 0.00013 -0.00006 0.00027 0.00007 0.00009 -0.00007 -0.00005 -0.00032 0.00064 -0.00027 0.00069 0.00008 0.00063 0.00002 0.00057 -0.00003 0.00005 0.00003 0.00010 -0.00002 -0.00001 -0.00004 -0.00003 0.00041 0.00030 -0.00057 -0.00067 0.00009 0.00028 -0.00044 -0.00025 0.00000 -0.00001 -0.00008 -0.00009 -0.00030 -0.00025 -0.00019 -0.00014 0.00004 -0.00001 -0.00015 -0.00020 0.00049 0.00051 -0.00026 -0.00035 -0.00043 -0.00063 0.00000 -0.00018 -0.00051 -0.00004 -0.00037 -0.00006 -0.00003 0.00012 -0.00018 0.00009 -0.00020 0.00010 -0.00015 -0.00002 -0.00009 -0.00002 0.00014 -0.00003 -0.00004 -0.00009 0.00000 -0.00003 -0.00004 -0.00001 -0.00004 0.00055 -0.00037 0.00007 -0.00040 0.00000 0.00006 0.00002 -0.00007 -0.00008 0.00000 0.00007 -0.00016 0.00019 -0.00004 -0.00063 0.00069 -0.00004 -0.00013 0.00003 0.00003 0.00001 -0.00020 0.00019 0.00003 -0.00022 0.00019 0.00008 0.00003 -0.00009 -0.00006 -0.00003 0.00008 -0.00003 -0.00012 0.00015 -0.00003 -0.00011 0.00014 -0.00005 0.00000 0.00005 0.00002 -0.00008 0.00005 0.00005 -0.00009 0.00004 0.00079 0.00322 -0.00073 0.00170 -0.00034 -0.00055 0.00138 0.00118 0.00176 0.00248 0.00015 0.00087 0.00212 -0.00075 -0.00040 -0.00327 -0.00043 -0.00063 0.00002 -0.00019 0.00020 0.00041 -0.00024 -0.00003 0.00017 -0.00002 0.00059 0.00041 -0.00252 0.00055 -0.00231 0.00076 0.00014 0.00004 -0.00007 -0.00016 0.00010 0.00130 -0.00063 0.00057 -0.00027 -0.00002 0.00044 0.00069 -0.00009 0.00003 0.00010 0.00022 -0.00006 -0.00007 0.00004 0.00003 0.00054 0.00032 -0.00067 -0.00089 -0.00014 0.00001 -0.00040 -0.00024 0.00004 0.00004 -0.00009 -0.00008 -0.00025 -0.00061 -0.00003 -0.00038 0.00005 0.00041 -0.00011 0.00025 2.39873 2.40000 2.69100 2.67311 2.72652 2.63445 1.93477 2.68982 2.81692 2.67988 2.80192 2.67541 2.67936 2.68387 2.65975 2.06812 2.65986 2.06858 2.66532 2.06099 2.66661 2.07037 2.68372 2.06962 2.06955 2.67274 2.06964 2.67042 2.06969 2.06924 2.10199 2.00718 2.16951 2.20921 2.00526 2.05702 2.13853 2.08502 2.05946 2.09945 2.09996 2.08337 2.11705 2.14986 2.01580 2.10418 2.08150 2.09733 2.08969 2.19402 1.99917 2.09499 2.06122 2.12697 2.09106 2.06293 2.12919 2.08229 2.09239 2.10836 2.09061 2.10260 2.08913 2.09982 2.09177 2.09159 2.09551 2.09502 2.09265 2.11037 2.07814 2.09466 2.10094 2.08341 2.09871 2.08470 2.09973 2.09874 0.04533 -2.92786 -2.99870 0.31130 3.12271 -0.05116 -0.12595 2.98336 -2.53376 0.58818 0.70967 -2.45157 -3.10685 0.00992 -0.13808 2.97868 0.04821 -3.12410 -3.11382 -0.00295 3.11500 0.00636 -0.00643 -3.11507 -0.00023 -3.13689 3.12185 -0.01481 3.06021 -0.05483 -0.05095 3.11719 0.00477 -3.13201 3.11592 -0.02085 3.11718 -0.04313 -0.00458 3.11830 -3.10728 0.07859 0.01473 -3.08257 0.00158 -3.14034 3.13805 -0.00387 -0.00340 3.13940 3.13318 -0.00720 -0.00867 3.13915 -3.13137 0.01645 -0.01176 -3.13677 3.08590 -0.03912 0.00024 3.14062 -3.14103 -0.00064 0.01166 -3.13591 -3.13622 -0.00061 -0.00132 -3.13694 3.12355 -0.01207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000323 0.000069 0.006481 0.001858 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.452376e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 5 5 5 6 6 8 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 7 9 4 7 8 9 19 6 7 10 9 11 12 13 14 20 15 21 16 22 17 23 15 24 25 18 26 18 27 28 1.2691 1.2698 1.4242 1.4147 1.443 1.3944 1.0238 1.4235 1.4909 1.4182 1.4829 1.4158 1.4179 1.4202 1.4076 1.0944 1.4076 1.0946 1.4105 1.0906 1.4112 1.0956 1.4201 1.0952 1.0952 1.4144 1.0952 1.4131 1.0953 1.095 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 7 3 3 9 6 6 7 5 5 9 1 1 3 3 3 12 2 2 4 5 5 14 6 6 15 8 8 16 8 8 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 3 3 3 4 4 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 18 18 18 7 8 8 9 19 19 7 10 10 9 11 11 3 5 5 12 13 13 4 6 6 14 20 20 15 21 21 16 22 22 17 23 23 15 24 24 14 25 25 18 26 26 18 27 27 17 28 28 120.4374 114.9716 124.3247 126.5748 114.9158 117.8588 122.5254 119.4619 118.0023 120.2943 120.3186 119.3643 121.3072 123.1668 115.4989 120.5969 119.222 120.1708 119.738 125.7064 114.5421 120.0336 118.1103 121.8555 119.8071 118.2096 121.9827 119.3017 119.8834 120.805 119.7869 120.4717 119.6936 120.3127 119.8564 119.8309 120.0657 120.0423 119.8919 120.918 119.0682 120.0127 120.3739 119.375 120.2443 119.4415 120.3106 120.247 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 7 7 8 8 4 4 8 8 4 4 7 7 3 3 19 19 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 9 9 3 3 13 13 3 3 12 12 5 5 20 20 6 6 21 21 8 8 22 22 8 8 23 23 10 10 24 24 12 12 26 26 13 13 27 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 9 19 9 19 1 5 1 5 12 13 12 13 2 6 2 6 9 11 9 11 1 3 1 3 14 20 14 20 2 4 2 4 15 21 15 21 16 22 16 22 17 23 17 23 15 24 15 24 14 25 14 25 18 26 18 26 18 27 18 27 11 25 11 25 17 28 17 28 16 28 16 2.5517 -167.9382 -171.7713 17.7387 178.9378 -2.9001 -7.2957 170.8664 -145.2747 33.5581 40.6528 -140.5144 -178.1305 0.6111 -7.8884 170.8532 2.7867 -178.9616 -178.4098 -0.1581 178.4653 0.3412 -0.3548 -178.4789 -0.0224 -179.7294 178.835 -0.872 175.4812 -3.1732 -2.7871 178.5585 0.2652 -179.4533 178.5331 -1.1855 178.5956 -2.5457 -0.2261 178.6326 -178.0186 4.5041 0.8193 -176.658 0.0956 -179.9301 179.7914 -0.2343 -0.1916 179.8782 179.516 -0.4142 -0.528 179.8414 -179.3759 0.9935 -0.6654 -179.7243 176.8316 -2.2273 0.0116 179.942 -179.9626 -0.0323 0.6823 -179.6398 -179.6906 -0.0127 -0.0786 -179.7566 178.9722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,8,6,5,9,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:28O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s3;s2s4s6;s5;s6;s8;s8;s10;s11s14;s12;s13;s16s17;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.343562 0.000000 2.278214 3.539975 0.000000 3.555596 2.244847 1.412498 0.000000 2.395341 3.644240 2.486333 2.828534 0.000000 3.645243 2.414889 2.865239 2.468967 1.403707 0.000000 1.215856 4.132639 1.429892 2.466062 1.488659 2.521723 0.000000 2.785180 4.653879 1.458394 2.413786 3.827351 4.294950 2.507201 0.000000 4.133858 1.218355 2.477443 1.415804 2.501059 1.483557 2.920038 3.747821 0.000000 2.859196 4.836240 3.763300 4.229280 1.402070 2.428638 2.488258 4.984525 3.787229 0.000000 4.824641 2.910865 4.266088 3.749004 2.432451 1.400970 3.804717 5.693197 2.494423 2.809206 0.000000 2.858645 5.812347 2.448334 3.619054 4.533047 5.240482 3.081883 1.405351 4.867167 5.490015 6.628331 0.000000 3.957752 4.926963 2.497055 2.866793 4.769206 5.015935 3.610143 1.404350 4.236575 5.968632 6.357574 2.446227 0.000000 4.254742 5.095127 4.906873 5.076267 2.420672 2.793967 3.774291 6.222919 4.277480 1.397451 2.425706 6.821047 7.126370 0.000000 5.062983 4.304761 5.108312 4.885097 2.798552 2.418264 4.286999 6.519388 3.775430 2.426502 1.397520 7.308130 7.292544 1.400044 0.000000 4.065414 6.960143 3.730374 4.762016 5.881603 6.573456 4.412319 2.413755 6.097921 6.806424 7.969774 1.396322 2.806625 8.157055 8.666765 0.000000 4.897568 6.244919 3.762607 4.222939 6.066099 6.398519 4.795290 2.413542 5.611449 7.197813 7.749227 2.806639 1.397012 8.414772 8.655852 2.422735 0.000000 4.946130 7.146438 4.244436 5.006420 6.538686 7.069947 5.123064 2.786963 6.411569 7.563594 8.462710 2.426656 2.426793 8.873132 9.269431 1.398989 1.398513 0.000000 4.331312 2.464056 2.057389 1.033740 3.834718 3.392641 3.349058 2.548659 2.102525 5.236363 4.581925 3.707685 2.722983 6.067777 5.798439 4.667698 3.935331 4.760851 0.000000 2.549648 5.780266 4.095374 4.854285 2.161090 3.417068 2.678773 5.103807 4.660542 1.094850 3.904006 5.376361 6.155547 2.173642 3.424216 6.613582 7.259564 7.462264 5.838230 0.000000 5.775580 2.618620 4.892392 4.089840 3.419414 2.160114 4.679978 6.283860 2.693947 3.903585 1.094451 7.309025 6.811118 3.423886 2.174338 8.619253 8.205522 9.015900 4.756942 4.998339 0.000000 2.482265 6.001915 2.653980 3.937556 4.286025 5.137509 2.900619 2.171807 4.988936 5.079165 6.466593 1.091887 3.433745 6.414392 7.009625 2.167410 3.898273 3.419230 4.167439 4.869346 7.224130 0.000000 4.417380 4.393270 2.745513 2.634050 4.731851 4.738607 3.842760 2.176758 3.851546 5.972143 5.980318 3.436645 1.089490 6.991216 6.995138 3.895757 2.158206 3.411978 2.492248 6.306527 6.318078 4.337709 0.000000 4.923387 6.168837 5.875787 6.139688 3.409285 3.885024 4.645011 7.134449 5.368531 2.158000 3.412933 7.631105 8.065305 1.091059 2.162101 8.939525 9.313140 9.707069 7.137645 2.501917 4.325144 7.153103 7.965436 0.000000 6.134089 4.984437 6.173273 5.857260 3.889556 3.407487 5.377962 7.590315 4.650984 3.413598 2.158501 8.394448 8.324826 2.162330 1.091007 9.754852 9.697613 10.344257 6.727642 4.324961 2.504006 8.085315 7.971095 2.489080 0.000000 4.592658 7.882931 4.600372 5.707397 6.591401 7.381976 5.120010 3.402800 6.996150 7.397255 8.761588 2.153686 3.896829 8.768983 9.375024 1.090252 3.410704 2.161300 5.627365 7.087309 9.456263 2.490625 4.985847 9.482375 10.462421 0.000000 5.862401 6.732927 4.646797 4.894308 6.882752 7.103342 5.700124 3.402406 6.229705 8.029848 8.402354 3.896594 2.154433 9.192478 9.357364 3.410316 1.089972 2.160308 4.522395 8.135338 8.777036 4.988177 2.478395 10.102429 10.367613 4.310517 0.000000 5.934745 8.171413 5.333088 6.065893 7.613209 8.156355 6.186221 3.875740 7.476321 8.607172 9.547543 3.411306 3.411738 9.929522 10.349545 2.159884 2.159745 1.088781 5.761319 8.455765 10.091285 4.316833 4.308062 10.742040 11.424867 2.488317 2.487631 0.000000 1.0274387 0.2594427 0.2159098 -10.01777 -9.96368 -9.94148 -9.94086 -9.92847 -9.92812 -9.92675 -9.92603 -9.92172 -9.91796 -9.91550 -9.91489 -9.91419 -1.00402 -0.98680 -0.94106 -0.81753 -0.80674 -0.77025 -0.73115 -0.71068 -0.69550 -0.68674 -0.62633 -0.60880 -0.57221 -0.56373 -0.54962 -0.53076 -0.51086 -0.50328 -0.45856 -0.44409 -0.43952 -0.43462 -0.42011 -0.41087 -0.40238 -0.40010 -0.39026 -0.37733 -0.37380 -0.37077 -0.35754 -0.34186 -0.33897 -0.33086 -0.32448 -0.32032 -0.30234 -0.25455 -0.25209 -0.24680 -0.24386 -0.22677 -0.22538 -0.18885 -0.09509 -0.08039 -0.04837 -0.04738 -0.00296 0.00946 0.05446 0.06954 0.08340 0.09418 0.09972 0.11939 0.12194 0.12514 0.12766 0.13108 0.14415 0.15038 0.15241 0.15545 0.16882 0.17946 0.18940 0.20546 0.21056 0.21863 0.22531 0.23276 0.24546 0.25778 0.25976 0.26306 0.27260 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AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,8,6,5,9,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:28O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s3;s2s4s6;s5;s6;s8;s8;s10;s11s14;s12;s13;s16s17;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.507453 0.000000 2.340509 3.646598 0.000000 3.627874 2.305043 1.424154 0.000000 2.429752 3.708920 2.457717 2.781300 0.000000 3.718086 2.451358 2.866365 2.420990 1.423488 0.000000 1.269091 4.239396 1.414739 2.463958 1.490919 2.555656 0.000000 2.893511 4.710177 1.443041 2.417807 3.825755 4.292971 2.527095 0.000000 4.242822 1.269754 2.517793 1.394423 2.520908 1.482906 2.973888 3.750849 0.000000 2.857362 4.900100 3.747613 4.199451 1.418151 2.454234 2.493872 5.007926 3.815263 0.000000 4.891715 2.925781 4.281939 3.722656 2.462834 1.415797 3.845602 5.706177 2.502501 2.835733 0.000000 2.890933 5.949996 2.485076 3.660171 4.535313 5.278611 3.076887 1.417876 4.936769 5.494710 6.680941 0.000000 4.175522 4.856990 2.469871 2.833814 4.823192 5.006414 3.707502 1.420178 4.162225 6.081772 6.362576 2.459939 0.000000 4.264295 5.145706 4.904799 5.052482 2.447567 2.822863 3.793769 6.251172 4.305467 1.407572 2.449701 6.843051 7.228389 0.000000 5.108222 4.330864 5.120985 4.863617 2.834112 2.442793 4.324254 6.545721 3.794589 2.452680 1.407641 7.354211 7.350180 1.420085 0.000000 4.167596 7.058935 3.767168 4.795463 5.918837 6.617797 4.453609 2.440788 6.145792 6.865683 8.029552 1.410505 2.821944 8.225213 8.738646 0.000000 5.143090 6.172919 3.762106 4.205776 6.145324 6.407605 4.913019 2.449372 5.549275 7.345866 7.771471 2.833852 1.411153 8.550877 8.738944 2.441803 0.000000 5.147742 7.163362 4.273914 5.024151 6.614629 7.108388 5.221672 2.831274 6.411449 7.691361 8.515689 2.457674 2.450508 8.997742 9.363797 1.414397 1.413144 0.000000 4.403816 2.514225 2.074849 1.023833 3.794029 3.353216 3.343850 2.516799 2.080125 5.211136 4.562079 3.759132 2.543320 6.050132 5.783516 4.681204 3.782745 4.700027 0.000000 2.495694 5.840493 4.057411 4.813368 2.161308 3.434834 2.657132 5.117090 4.679967 1.094358 3.929778 5.347224 6.290373 2.191996 3.456334 6.658946 7.438260 7.604743 5.798677 0.000000 5.842420 2.590906 4.902062 4.055016 3.441343 2.160490 4.713685 6.276713 2.680587 3.929891 1.094592 7.356764 6.762229 3.455195 2.193578 8.659560 8.166151 9.024586 4.726625 5.023662 0.000000 2.368663 6.214912 2.712456 4.001034 4.261575 5.196738 2.836783 2.177338 5.113626 5.022610 6.540070 1.090639 3.446568 6.393389 7.048701 2.180516 3.924398 3.448238 4.283653 4.741209 7.314268 0.000000 4.653947 4.232872 2.700077 2.575383 4.794013 4.707173 3.956109 2.189826 3.717716 6.105162 5.962122 3.454361 1.095603 7.106885 7.047550 3.916599 2.173344 3.439445 2.223153 6.471673 6.229545 4.354219 0.000000 4.919469 6.221039 5.875156 6.120498 3.439666 3.918068 4.664516 7.170264 5.400636 2.171553 3.439647 7.649997 8.192605 1.095212 2.182537 9.014341 9.480922 9.854453 7.123687 2.530462 4.362348 7.113105 8.112896 0.000000 6.179184 5.004565 6.192326 5.843359 3.929275 3.436761 5.419260 7.620426 4.674128 3.442126 2.173584 8.446647 8.381632 2.183170 1.095181 9.831012 9.779018 10.439580 6.720344 4.362221 2.535781 8.134081 8.020534 2.510691 0.000000 4.645607 8.017530 4.647121 5.751156 6.620698 7.436762 5.142253 3.429826 7.068732 7.435773 8.832534 2.165659 3.917135 8.822415 9.446874 1.095207 3.436090 2.179369 5.673912 7.099475 9.517300 2.501285 5.011668 9.535902 10.540121 0.000000 6.139149 6.588210 4.637221 4.859627 6.973976 7.098104 5.835567 3.438907 6.125928 8.206806 8.407904 3.929044 2.169610 9.352048 9.442757 3.437836 1.095253 2.180762 4.320461 8.358410 8.703414 5.019532 2.491398 10.304154 10.449021 4.346473 0.000000 6.148420 8.178425 5.368866 6.086582 7.701470 8.200366 6.295847 3.926267 7.474497 8.754007 9.605939 3.448368 3.442866 10.072488 10.455715 2.182388 2.180579 1.094997 5.699766 8.623505 10.100069 4.352346 4.342999 10.912365 11.531639 2.514844 2.516419 0.000000 1.0028037 0.2577995 0.2104203 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7380 LenP2D= 24704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.77D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -798.001698676899 -797.282495448191 0.719203228708 -797.989502071264 -0.707006623073 -798.391353620923 -0.401851549659 -798.385528159490 0.005825461433 -798.405037393219 -0.019509233729 -798.406944337461 -0.001906944242 -798.407042008461 -0.000097671001 -798.407056105654 -0.000014097193 -798.407057647260 -0.000001541606 -798.407155465416 -0.000097818157 -798.407155502320 -0.000000036903 -798.407155648089 -0.000000145769 -798.407155703485 -0.000000055396 -798.407155734140 -0.000000030656 -798.407155735364 -0.000000001223 -798.407155735414 -0.000000000050 -798.407155735440 -0.000000000026 -798.407155735444 -0.000000000004 -798.407155735 19 7.953219195834e+02 -4.272257614220e+03 1.472926269275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54954890e-01 -2.39970875e-01 -8.88639642e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.022907466 -0.070726927 -0.011498289 0.028619672 0.067880234 0.015303568 -0.008278078 -0.002695751 -0.014201857 0.008925426 -0.002439138 0.006174794 -0.013273388 -0.000381216 -0.000714763 -0.009129324 0.008924188 0.002855373 0.015892263 0.055477948 0.016929005 0.018193449 -0.004716251 0.008445960 -0.030857601 -0.043996536 -0.016138014 -0.001403081 -0.012553054 -0.002058093 0.007032653 0.010378133 0.001698762 0.003766732 -0.005970598 0.004459250 0.007083843 0.006332380 -0.001938796 0.003066273 -0.011633279 -0.002227979 0.010458155 0.006994964 0.000248458 -0.004107459 -0.008362972 0.004932044 -0.006135694 0.006531005 -0.005652741 -0.011236669 -0.000379105 -0.001682358 0.006876712 -0.002138572 -0.003063864 -0.001542653 0.000907446 0.000243295 -0.001505696 0.000598737 0.000365722 0.000330418 0.001535346 0.000420913 0.003284478 0.002297190 -0.001044039 0.001753710 -0.002133160 -0.000466918 0.002790999 0.000509314 -0.000264960 -0.001630160 -0.002368676 0.001754973 -0.001615558 0.002325320 -0.002343154 -0.004451954 -0.000196969 -0.000536292 0.070726927 0.015643215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -798.421338009950 -798.421400798015 -0.000062788065 -798.421388767476 0.000012030539 -798.421401895506 -0.000013128030 -798.421402199169 -0.000000303663 -798.421402303193 -0.000000104023 -798.421402306244 -0.000000003051 -798.421402306278 -0.000000000035 -798.421402306369 -0.000000000090 -798.421402306369 -0.000000000001 -798.421402306 10 7.945627078930e+02 -4.251021506916e+03 1.462652600661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.749640 -18.746885 -14.104339 -14.085069 -10.024003 -10.021623 -9.973925 -9.945951 -9.944381 -9.931752 -9.931369 -9.929457 -9.928575 -9.927955 -9.925934 -9.922715 -9.921827 -9.921762 -0.994543 -0.959073 -0.930315 -0.817056 -0.804859 -0.778769 -0.730454 -0.708086 -0.696223 -0.690666 -0.632699 -0.611823 -0.577772 -0.566977 -0.552435 -0.535438 -0.514282 -0.504053 -0.460639 -0.448562 -0.437548 -0.437016 -0.418715 -0.409670 -0.405422 -0.398619 -0.391469 -0.374590 -0.371016 -0.366556 -0.356785 -0.340152 -0.338967 -0.335072 -0.323435 -0.322640 -0.297957 -0.253752 -0.249923 -0.246791 -0.245196 -0.224253 -0.223077 -0.196100 -0.100744 -0.082869 -0.056180 -0.052133 -0.009685 0.005833 0.036749 0.059637 0.076940 0.090164 0.095062 0.113605 0.118560 0.120962 0.124708 0.125619 0.142023 0.146643 0.148131 0.154670 0.163953 0.173184 0.183198 0.200879 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22.763446 31.438035 31.487757 41.540117 41.573796 29.117281 29.117728 22.045800 22.045052 15.955819 15.955926 15.956490 15.952409 15.952315 15.955729 15.955688 15.954683 15.954201 15.954264 15.955950 15.955633 15.955152 15.955509 2.070871 2.520033 2.515536 1.794273 1.646561 1.841808 1.613424 1.674020 1.621509 1.714693 1.661015 1.688386 1.594651 1.577272 1.656523 1.473073 1.465550 1.291010 1.308890 1.482619 1.394439 1.430322 1.405906 1.417563 1.328729 1.249758 1.218126 2.183607 1.799373 1.942959 1.201799 1.365684 1.252626 1.398974 1.439411 1.540148 1.637859 1.332612 1.466428 1.293934 1.266434 2.364319 2.371206 2.071789 1.728502 1.608104 1.406210 1.546076 2.033073 1.902939 2.773996 1.579328 1.567085 1.805114 1.470216 2.047781 1.205766 1.180283 1.313462 1.312773 1.324620 1.611740 1.830724 1.378128 2.005935 1.294925 1.425327 1.336694 1.230229 1.266656 1.363950 1.195761 1.481967 1.612375 1.617450 1.368280 1.489604 1.501013 1.676747 1.686994 1.666291 1.902194 1.475226 1.660234 1.754531 1.489195 1.942133 2.018331 1.909924 1.656075 1.507610 1.814156 1.558355 1.421835 1.673416 1.943827 1.684350 1.850385 1.835453 1.961909 1.797532 2.049045 2.208416 2.205343 2.168648 1.755657 2.392671 2.036284 2.043507 1.849189 3.166520 1.836318 2.247343 2.233979 2.067114 2.170879 2.547802 2.382284 3.503552 2.300101 1.916378 1.902647 2.451778 2.489884 2.361962 2.589890 2.621646 2.759574 2.489275 2.510728 2.444593 2.470359 2.583037 2.870322 2.726633 2.879723 2.774763 2.773577 2.899670 2.906957 2.945342 2.896377 2.964591 2.885504 2.973923 2.802895 3.055939 2.929261 2.696231 2.663224 2.774442 2.779900 2.668040 2.858975 2.698183 2.731755 2.781365 2.826690 3.848754 2.980634 3.338354 3.605973 5.155995 5.247233 57.411859 57.410049 57.407837 57.408624 57.405984 57.404059 57.402019 57.401877 57.392394 57.396183 57.396314 57.397300 57.381421 57.383150 80.085709 80.056746 105.845670 105.840999 7.945627078930D+02 PT1845.800S Sat Dec 9 11:05:57 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.220202 -0.235943 -0.240291 -0.375924 0.142340 0.141163 0.121079 0.428480 0.122130 -0.329947 -0.341052 -0.345056 -0.389779 -0.223043 -0.216726 -0.220820 -0.204496 -0.243761 0.338814 0.277947 0.277026 0.274179 0.271226 0.242241 0.242334 0.235875 0.235195 0.237008 0.00000 -10.02162 -9.97392 -9.94595 -9.94438 -9.93175 -9.93137 -9.92946 -9.92857 -9.92796 -9.92593 -9.92271 -9.92183 -9.92176 -0.99454 -0.95907 -0.93031 -0.81706 -0.80486 -0.77877 -0.73045 -0.70809 -0.69622 -0.69067 -0.63270 -0.61182 -0.57777 -0.56698 -0.55244 -0.53544 -0.51428 -0.50405 -0.46064 -0.44856 -0.43755 -0.43702 -0.41872 -0.40967 -0.40542 -0.39862 -0.39147 -0.37459 -0.37102 -0.36656 -0.35679 -0.34015 -0.33897 -0.33507 -0.32344 -0.32264 -0.29796 -0.25375 -0.24992 -0.24679 -0.24520 -0.22425 -0.22308 -0.19610 -0.10074 -0.08287 -0.05618 -0.05213 -0.00968 0.00583 0.03675 0.05964 0.07694 0.09016 0.09506 0.11360 0.11856 0.12096 0.12471 0.12562 0.14202 0.14664 0.14813 0.15467 0.16395 0.17318 0.18320 0.20088 0.20333 0.21710 0.22178 0.23411 0.24521 0.25094 0.25401 0.26138 0.26988 0.27851 0.28241 0.28318 0.29070 0.30323 0.31916 0.32207 0.32843 0.33019 0.33433 0.33976 0.34820 0.35437 0.35572 0.36049 0.36785 0.37309 0.37623 0.38074 0.38576 0.39299 0.39675 0.40560 0.41496 0.42211 0.43145 0.43914 0.44009 0.45387 0.45960 0.46127 0.47827 0.49344 0.49596 0.51966 0.53029 0.56051 0.57922 0.58845 0.59726 0.60077 0.60840 0.61597 0.63551 0.64480 0.66145 0.68099 0.68353 0.68754 0.70412 0.70793 0.75401 0.77883 0.80392 0.83478 0.83943 0.86077 0.87332 0.88972 0.89774 0.90976 0.91126 0.93112 0.94778 0.96474 0.98445 0.99639 0.99881 1.02050 1.02677 1.05796 1.10411 1.12434 1.14154 1.15194 1.16697 1.21074 1.24513 1.26976 1.29475 1.32205 1.37489 1.45831 1.46336 1.48802 1.66665 1.73161 22.24385 22.31014 22.46852 22.52198 22.53974 22.55198 22.55755 22.59290 22.61376 22.65548 22.66636 22.68253 22.75208 22.76345 31.43804 31.48776 41.54012 41.57380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74964 -18.74689 -14.10434 -14.08507 -10.02400 -10.02162 -9.97392 -9.94595 -9.94438 -9.93175 -9.93137 -9.92946 -9.92857 -9.92796 -9.92593 -9.92271 -9.92183 -9.92176 -0.99454 -0.95907 -0.93031 -0.81706 -0.80486 -0.77877 -0.73045 -0.70809 -0.69622 -0.69067 -0.63270 -0.61182 -0.57777 -0.56698 -0.55244 -0.53544 -0.51428 -0.50405 -0.46064 -0.44856 -0.43755 -0.43702 -0.41872 -0.40967 -0.40542 -0.39862 -0.39147 -0.37459 -0.37102 -0.36656 -0.35679 -0.34015 -0.33897 -0.33507 -0.32344 -0.32264 -0.29796 -0.25375 -0.24992 -0.24679 -0.24520 -0.22425 -0.22308 -0.19610 -0.10074 -0.08287 -0.05618 -0.05213 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13252 0.85917 0.97218 0.86781 1.28212 1.04604 1.04863 0.41856 0.24763 0.38763 1.13253 0.85918 0.97282 0.86519 1.27748 1.03909 1.05610 0.45797 0.22983 0.38608 1.15923 0.83095 0.82395 0.75871 0.97464 0.88183 1.19258 0.10003 0.04678 0.42314 1.15921 0.83104 0.83072 0.74226 0.99956 0.88402 1.19707 0.16603 0.12766 0.44931 1.17433 0.81378 0.75014 0.50258 0.89865 0.92709 0.78853 -0.03283 -0.17405 0.22843 1.17433 0.81381 0.75313 0.47893 0.92708 0.90207 0.78861 -0.07109 -0.14355 0.22516 1.17446 0.81392 0.78476 0.24118 0.90030 0.83734 0.77281 0.09668 0.09434 0.17258 1.17436 0.81411 0.76289 0.33073 0.78458 0.93591 0.85951 -0.12975 -0.05798 0.08222 1.17447 0.81396 0.78770 0.20714 0.84803 0.89555 0.76822 0.09963 0.09114 0.17429 1.17439 0.81400 0.75573 0.56053 0.91980 0.95350 0.73502 0.01040 0.17878 0.21316 1.17439 0.81400 0.75560 0.55998 0.91131 0.96140 0.73692 0.05407 0.15252 0.21213 1.17438 0.81406 0.75645 0.54439 0.92587 0.89532 0.79467 0.04592 0.16853 0.21974 1.17435 0.81410 0.74902 0.55103 0.92615 0.89091 0.80954 0.08578 0.20520 0.20316 1.17443 0.81413 0.75804 0.53475 0.92976 0.92951 0.74067 0.04997 0.05442 0.23664 1.17443 0.81414 0.75862 0.53231 0.94693 0.91266 0.73980 0.14780 -0.04600 0.23473 1.17442 0.81412 0.75671 0.53307 0.91753 0.88999 0.79585 0.01173 0.12982 0.19167 1.17442 0.81415 0.75629 0.52597 0.91296 0.88858 0.80199 0.00506 0.11731 0.20593 1.17442 0.81417 0.75612 0.53613 0.94180 0.86694 0.79437 0.14614 0.04135 0.17204 0.48372 0.16666 0.50863 0.21165 0.50884 0.21330 0.50924 0.20163 0.51384 0.22204 0.51463 0.24622 0.51452 0.24602 0.51485 0.25145 0.51509 0.25081 0.51498 0.24944 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.262303 -0.276267 -0.191841 -0.386884 0.123353 0.151538 0.111626 0.443424 0.139871 -0.315311 -0.332321 -0.339321 -0.409251 -0.222327 -0.215414 -0.214908 -0.202643 -0.243474 0.349621 0.279723 0.277862 0.289135 0.264122 0.239156 0.239453 0.233705 0.234096 0.235579 0.00000 -3.47723263e-01 -2.13996411e-01 -3.12092783e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8838 -0.5439 -0.0793 1.0408 -75.3753 -113.3831 -105.6997 -10.7263 -2.2293 -4.9269 22.7774 -15.2304 -7.5470 -10.7263 -2.2293 -4.9269 16.1265 -30.1767 -10.2241 -16.5907 -20.8740 -15.3176 -3.1887 2.6119 -8.5699 13.5957 -4317.6839 -1408.4857 -204.5661 -17.1586 0.3647 -119.3868 -30.9138 15.0136 -1.2713 -1003.1530 -980.0171 -240.2030 -54.5262 -22.1928 1.4823 0 -798.4214023 4.388E-9 1.114E-4 16.9344423,-11.3234071,-5.6110352,-7.9747697,-1.6574054,-3.663012 C01 [X(C14H10N2O2)] -0.3477233 -0.2139964 -0.0312093 @ -0.000182748 -0.000261835 -0.000012234 0.000065632 0.000296596 0.000179545 -0.000114887 0.000099167 0.000002314 0.000310295 -0.000108386 0.000001989 -0.000119460 0.000096422 0.000011760 -0.000055090 -0.000003864 0.000111068 0.000221852 0.000301930 0.000054397 0.000216145 0.000047559 0.000049278 -0.000236425 -0.000393802 -0.000372236 0.000084560 0.000054322 -0.000020777 0.000036287 -0.000131091 0.000008902 0.000004775 -0.000038836 -0.000116351 -0.000141508 0.000016618 -0.000044506 -0.000065178 -0.000046120 0.000021743 -0.000027394 0.000095786 0.000003886 0.000031198 0.000026087 0.000007022 0.000018092 -0.000018084 0.000014903 0.000040659 0.000001682 0.000026693 -0.000013254 -0.000034622 0.000059243 -0.000029138 -0.000020135 -0.000000044 -0.000013500 0.000046000 0.000002976 -0.000002620 0.000009330 0.000034876 -0.000012966 -0.000019496 -0.000019186 -0.000028198 -0.000003050 -0.000000024 -0.000021558 0.000025392 0.000005543 0.000007732 -0.000007888 -0.000002765 0.000018728 -0.000005134 0.000005822 0.000007968 -0.000024548 -0.000013837 228.16199999999986 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,8,6,5,9,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:28O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s3;s2s4s6;s5;s6;s8;s8;s10;s11s14;s12;s13;s16s17;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000225738 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,8,6,5,9,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:28O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s3;s2s4s6;s5;s6;s8;s8;s10;s11s14;s12;s13;s16s17;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2994.inp" -scrdir="/scratch/" chk=000225738-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 000225738 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 16 16 14 14 12 12 12 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 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 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| 0.000391 0.000111 0.004819 0.001847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.525153e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1195.3847807803 200 472 200 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,8,6,5,9,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:28O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s3;s2s4s6;s5;s6;s8;s8;s10;s11s14;s12;s13;s16s17;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.507454 0.000000 2.340509 3.646598 0.000000 3.627875 2.305043 1.424153 0.000000 2.429753 3.708920 2.457717 2.781300 0.000000 3.718086 2.451358 2.866365 2.420991 1.423488 0.000000 1.269091 4.239396 1.414738 2.463958 1.490920 2.555656 0.000000 2.893511 4.710177 1.443042 2.417807 3.825755 4.292972 2.527095 0.000000 4.242823 1.269754 2.517792 1.394424 2.520908 1.482906 2.973888 3.750850 0.000000 2.857362 4.900100 3.747612 4.199451 1.418151 2.454234 2.493872 5.007926 3.815263 0.000000 4.891715 2.925781 4.281938 3.722656 2.462834 1.415797 3.845602 5.706177 2.502500 2.835734 0.000000 2.890934 5.949996 2.485077 3.660171 4.535313 5.278612 3.076887 1.417875 4.936770 5.494710 6.680941 0.000000 4.175522 4.856990 2.469871 2.833814 4.823191 5.006414 3.707501 1.420178 4.162225 6.081771 6.362575 2.459938 0.000000 4.264296 5.145706 4.904799 5.052483 2.447568 2.822863 3.793769 6.251172 4.305467 1.407572 2.449702 6.843052 7.228388 0.000000 5.108222 4.330865 5.120985 4.863618 2.834112 2.442792 4.324254 6.545722 3.794589 2.452680 1.407642 7.354212 7.350180 1.420085 0.000000 4.167596 7.058936 3.767168 4.795463 5.918837 6.617798 4.453609 2.440788 6.145793 6.865683 8.029552 1.410504 2.821944 8.225214 8.738647 0.000000 5.143090 6.172919 3.762106 4.205775 6.145323 6.407606 4.913018 2.449371 5.549275 7.345866 7.771470 2.833852 1.411153 8.550877 8.738944 2.441804 0.000000 5.147742 7.163362 4.273914 5.024151 6.614628 7.108388 5.221671 2.831273 6.411449 7.691360 8.515688 2.457674 2.450508 8.997742 9.363797 1.414397 1.413144 0.000000 4.403816 2.514225 2.074849 1.023833 3.794029 3.353216 3.343850 2.516799 2.080126 5.211136 4.562078 3.759132 2.543320 6.050132 5.783516 4.681204 3.782744 4.700027 0.000000 2.495694 5.840492 4.057410 4.813368 2.161308 3.434833 2.657132 5.117089 4.679966 1.094358 3.929778 5.347224 6.290372 2.191995 3.456334 6.658946 7.438259 7.604742 5.798677 0.000000 5.842421 2.590906 4.902062 4.055016 3.441343 2.160489 4.713685 6.276714 2.680587 3.929891 1.094591 7.356764 6.762228 3.455196 2.193578 8.659560 8.166151 9.024586 4.726625 5.023662 0.000000 2.368663 6.214912 2.712456 4.001034 4.261575 5.196738 2.836783 2.177338 5.113627 5.022610 6.540070 1.090640 3.446568 6.393389 7.048701 2.180516 3.924398 3.448238 4.283653 4.741209 7.314268 0.000000 4.653948 4.232872 2.700078 2.575382 4.794013 4.707173 3.956108 2.189826 3.717716 6.105162 5.962121 3.454360 1.095603 7.106885 7.047550 3.916599 2.173343 3.439445 2.223153 6.471673 6.229546 4.354219 0.000000 4.919469 6.221039 5.875156 6.120498 3.439667 3.918067 4.664516 7.170264 5.400636 2.171553 3.439647 7.649998 8.192604 1.095212 2.182537 9.014341 9.480922 9.854453 7.123687 2.530462 4.362348 7.113105 8.112896 0.000000 6.179184 5.004565 6.192325 5.843359 3.929275 3.436760 5.419260 7.620425 4.674127 3.442126 2.173584 8.446647 8.381631 2.183170 1.095181 9.831011 9.779017 10.439579 6.720343 4.362221 2.535781 8.134081 8.020533 2.510691 0.000000 4.645607 8.017530 4.647122 5.751156 6.620698 7.436763 5.142253 3.429825 7.068732 7.435773 8.832533 2.165659 3.917135 8.822415 9.446874 1.095207 3.436091 2.179369 5.673912 7.099475 9.517301 2.501285 5.011667 9.535902 10.540120 0.000000 6.139149 6.588210 4.637221 4.859626 6.973975 7.098104 5.835566 3.438906 6.125928 8.206805 8.407903 3.929044 2.169610 9.352047 9.442757 3.437836 1.095252 2.180761 4.320460 8.358409 8.703413 5.019531 2.491397 10.304154 10.449019 4.346473 0.000000 6.148420 8.178425 5.368867 6.086583 7.701470 8.200367 6.295847 3.926267 7.474498 8.754007 9.605939 3.448367 3.442867 10.072488 10.455716 2.182388 2.180580 1.094998 5.699767 8.623505 10.100069 4.352346 4.342999 10.912366 11.531639 2.514844 2.516420 0.000000 C14H10N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,8,6,5,9,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:28O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s5;s1s3s5;s3;s2s4s6;s5;s6;s8;s8;s10;s11s14;s12;s13;s16s17;s4;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0028036 0.2577995 0.2104203 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= 8256 NPrTT= 43186 LenC2= 7380 LenP2D= 24704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.77D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -797.997714675472 -796.824454549505 1.173260125967 -797.743272042751 -0.918817493247 -798.389044134674 -0.645772091923 -798.376195604004 0.012848530671 -798.399165052117 -0.022969448113 -798.421045654543 -0.021880602426 -798.421247917819 -0.000202263276 -798.421314866964 -0.000066949144 -798.421320905614 -0.000006038650 -798.421400974391 -0.000080068778 -798.421400805675 0.000000168716 -798.421401141799 -0.000000336124 -798.421401212443 -0.000000070644 -798.421401273696 -0.000000061253 -798.421401277843 -0.000000004147 -798.421401278066 -0.000000000223 -798.421401278094 -0.000000000028 -798.421401278117 -0.000000000023 -798.421401278 19 7.945627121545e+02 -4.251021483376e+03 1.462652589164e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083737. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.83D-15 1.15D-09 XBig12= 7.02D+02 1.50D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.83D-15 1.15D-09 XBig12= 1.92D+02 2.08D+00. 84 vectors produced by pass 2 Test12= 9.83D-15 1.15D-09 XBig12= 1.08D+00 8.85D-02. 84 vectors produced by pass 3 Test12= 9.83D-15 1.15D-09 XBig12= 1.13D-03 3.41D-03. 74 vectors produced by pass 4 Test12= 9.83D-15 1.15D-09 XBig12= 3.16D-07 5.32D-05. 15 vectors produced by pass 5 Test12= 9.83D-15 1.15D-09 XBig12= 2.04D-11 5.43D-07. 2 vectors produced by pass 6 Test12= 9.83D-15 1.15D-09 XBig12= 2.46D-15 5.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 427 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.105 1.726 176.523 -1.661 8.059 76.506 503.272 -11.273 434.814 -2.980 21.203 127.746 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1645.200S Sat Dec 9 11:12:57 2017 -18.74964 -18.74688 -14.10434 -14.08507 -10.02400 -10.02162 -9.97393 -9.94595 -9.94438 -9.93175 -9.93137 -9.92946 -9.92857 -9.92795 -9.92593 -9.92272 -9.92183 -9.92176 -0.99454 -0.95907 -0.93031 -0.81706 -0.80486 -0.77877 -0.73045 -0.70809 -0.69622 -0.69067 -0.63270 -0.61182 -0.57777 -0.56698 -0.55244 -0.53544 -0.51428 -0.50405 -0.46064 -0.44856 -0.43755 -0.43702 -0.41872 -0.40967 -0.40542 -0.39862 -0.39147 -0.37459 -0.37102 -0.36656 -0.35678 -0.34015 -0.33897 -0.33507 -0.32344 -0.32264 -0.29796 -0.25375 -0.24992 -0.24679 -0.24520 -0.22425 -0.22308 -0.19610 -0.10074 -0.08287 -0.05618 -0.05213 -0.00968 0.00583 0.03675 0.05964 0.07694 0.09016 0.09506 0.11361 0.11856 0.12096 0.12471 0.12562 0.14202 0.14664 0.14813 0.15467 0.16395 0.17318 0.18320 0.20088 0.20333 0.21711 0.22178 0.23411 0.24521 0.25094 0.25401 0.26138 0.26988 0.27851 0.28241 0.28318 0.29070 0.30323 0.31916 0.32207 0.32843 0.33018 0.33433 0.33976 0.34820 0.35437 0.35572 0.36049 0.36785 0.37308 0.37623 0.38075 0.38575 0.39299 0.39676 0.40560 0.41496 0.42211 0.43146 0.43914 0.44009 0.45387 0.45960 0.46127 0.47827 0.49344 0.49596 0.51966 0.53028 0.56051 0.57922 0.58845 0.59726 0.60077 0.60840 0.61597 0.63551 0.64480 0.66145 0.68099 0.68354 0.68754 0.70412 0.70793 0.75401 0.77883 0.80392 0.83478 0.83943 0.86077 0.87332 0.88972 0.89774 0.90976 0.91126 0.93112 0.94778 0.96474 0.98445 0.99639 0.99882 1.02050 1.02677 1.05796 1.10411 1.12434 1.14154 1.15194 1.16697 1.21074 1.24513 1.26976 1.29476 1.32206 1.37489 1.45831 1.46336 1.48802 1.66665 1.73161 22.24385 22.31014 22.46852 22.52197 22.53974 22.55199 22.55755 22.59290 22.61376 22.65548 22.66636 22.68253 22.75208 22.76345 31.43804 31.48776 41.54012 41.57380 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.262304 -0.276267 -0.191848 -0.386883 0.123356 0.151545 0.111629 0.443413 0.139875 -0.315311 -0.332327 -0.339314 -0.409256 -0.222325 -0.215418 -0.214909 -0.202639 -0.243473 0.349621 0.279723 0.277861 0.289136 0.264125 0.239155 0.239454 0.233706 0.234096 0.235579 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C C C C C C C -0.262304 -0.276267 -0.191848 -0.037262 0.123356 0.151545 0.111629 0.443413 0.139875 -0.035588 -0.054466 -0.050178 -0.145132 0.016829 0.024037 0.018797 0.031457 -0.007894 0.00000 3.48675859e-01 -2.12260711e-01 3.25793097e-02 2.85105203e+02 1.72585837e+00 1.76523458e+02 -1.66053992e+00 8.05883096e+00 7.65061111e+01 -6.6214 0.0006 0.0007 0.0008 3.8405 5.3479 37.1206 49.9107 92.8579 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.1166 49.9049 92.8574 106.6124 128.1417 191.1214 229.7368 252.5032 265.2581 286.7737 365.3486 382.6150 403.1839 416.5215 442.1978 461.4289 482.3382 508.7429 552.2165 575.1273 613.0395 647.2374 649.2122 668.5628 684.5142 695.2974 716.0288 762.7443 779.7582 797.9774 822.1961 838.5084 843.2648 917.2090 918.2802 972.1431 986.2978 994.7263 996.3290 1012.7351 1015.4088 1029.1754 1052.5898 1079.7688 1091.8012 1134.1736 1172.3760 1176.2689 1193.7730 1206.0932 1225.4268 1267.2128 1277.0768 1324.3495 1335.6457 1382.2197 1398.6734 1430.9348 1444.6983 1454.6595 1466.4986 1481.2457 1562.3429 1582.2379 1592.9506 1606.6505 1616.6009 1626.8310 3133.2375 3138.5606 3142.0376 3153.5247 3153.8469 3166.6913 3170.0761 3175.0992 3204.9142 3525.1243 6.1406 4.1276 5.9289 6.7925 5.1572 5.5000 5.5499 7.2381 6.2599 6.4853 10.3999 6.6103 2.8487 3.0735 4.0828 8.1058 10.4582 3.4023 2.3552 2.1886 6.1816 4.9797 5.4202 6.2339 3.9660 2.1074 5.4870 1.7318 4.9051 1.4324 5.3699 1.9247 2.2935 1.4027 1.4025 1.3740 5.2403 1.3568 1.3764 3.5535 1.4202 2.1750 2.4051 2.7258 1.7494 2.1093 1.0898 1.0519 1.1681 3.4815 2.5663 2.4264 2.4816 1.8975 2.0307 7.1276 10.7507 1.9136 2.3753 2.6577 2.6316 2.2662 8.4055 7.4366 6.5810 6.0471 6.7601 6.7517 1.0855 1.0865 1.0891 1.0904 1.0945 1.0948 1.1002 1.1000 1.0953 1.0788 0.0050 0.0061 0.0301 0.0455 0.0499 0.1184 0.1726 0.2719 0.2595 0.3142 0.8179 0.5702 0.2728 0.3142 0.4704 1.0168 1.4335 0.5188 0.4231 0.4265 1.3688 1.2291 1.3460 1.6417 1.0949 0.6003 1.6575 0.5936 1.7572 0.5374 2.1388 0.7973 0.9609 0.6953 0.6968 0.7651 3.0035 0.7910 0.8050 2.1473 0.8628 1.3573 1.5700 1.8724 1.2286 1.5987 0.8825 0.8575 0.9808 2.9838 2.2706 2.2957 2.3846 1.9608 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