Gaussian 09 GINC-KIMIK2032 CBGUSER 000056800 EM64L-G09RevD.01 22-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.15349999999984 0 1 AuxInfo=1/0/N:20,11,17,12,13,15,14,9,16,7,8,18,10,19,6,3,4,5,2,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:29OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s1s8;s9;s7;s10s11;s8;s9;s2s15;s12s16;s6s14;s1s3s18;s2;s11;s12;s13;s14;s15;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12587.inp" -scrdir="/scratch/" chk=000056800.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000056800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 16 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 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 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 R31 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 18 20 20 20 10 19 16 20 19 6 6 18 8 9 12 10 14 11 15 13 13 21 17 22 23 18 24 16 25 17 26 19 27 28 29 1.4157 1.3905 1.3602 1.4272 1.2245 1.2387 1.2387 1.4223 1.425 1.423 1.417 1.4014 1.4677 1.4034 1.4048 1.3895 1.3889 1.0884 1.3971 1.0865 1.0858 1.3328 1.0816 1.392 1.0891 1.3869 1.0847 1.4643 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 10 16 4 4 5 8 8 9 7 7 10 7 7 11 1 1 8 9 9 13 7 7 17 10 10 11 8 8 18 9 9 16 2 2 15 12 12 16 6 6 14 1 1 3 2 2 2 27 27 28 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 20 5 18 18 9 12 12 10 14 14 11 15 15 8 13 13 13 21 21 17 22 22 11 23 23 18 24 24 16 25 25 15 17 17 16 26 26 14 19 19 3 18 18 27 28 29 28 29 29 122.317 117.0957 125.4994 117.2476 117.253 118.5287 124.4396 117.0317 118.9982 123.9955 117.0062 120.2778 120.2618 119.4603 121.7336 116.0119 122.2545 120.9116 120.5836 118.5048 121.9227 121.3584 116.7189 119.0291 120.9207 120.0503 119.2555 117.0545 123.69 121.0673 120.1719 118.7608 120.142 120.1744 119.6836 120.0329 116.0847 123.8824 115.8107 118.9486 125.2407 122.2224 114.4468 123.3308 111.5378 111.5491 107.1738 112.2609 106.9808 106.9872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 10 10 20 20 16 16 16 4 4 5 5 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 7 7 15 15 7 7 11 11 1 1 8 8 9 9 21 21 7 7 22 22 8 8 24 24 9 9 25 25 2 2 15 15 6 6 14 14 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 10 10 19 19 16 16 20 20 20 18 18 18 18 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 8 13 3 18 15 17 27 28 29 14 19 14 19 10 14 10 14 11 15 11 15 17 22 17 22 1 13 1 13 18 24 18 24 13 21 13 21 16 25 16 25 11 23 11 23 10 23 10 23 16 26 16 26 6 19 6 19 2 17 2 17 12 26 12 26 1 3 1 3 0.1272 -179.8678 179.9238 -0.1731 179.9888 -0.0059 63.2207 -63.201 -179.9971 0.0101 -179.9984 -179.9691 0.0224 0.0055 -179.9886 -179.978 0.0279 -0.0093 179.9954 179.9754 -0.0199 179.9942 -0.0092 0.0105 -179.9929 -179.9863 0.0084 0.0082 -179.9971 179.913 -0.0699 -0.0812 179.9359 -0.0007 -179.9951 179.9947 0.0003 0.0201 -179.9867 -179.9753 0.0178 179.9765 -0.0061 -0.0184 179.9989 0.0144 179.9972 -179.9911 -0.0083 -0.0006 -179.993 -179.9973 0.0103 -179.9823 0.0267 -0.0006 -179.9916 179.9955 -0.0098 0.0023 179.997 179.9947 -0.0136 0.0 179.9917 -179.8915 0.0104 0.0992 -179.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 50533 LenC2= 8229 LenP2D= 27297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 2.83D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01332 0.01396 0.01446 0.01630 0.01740 0.01837 0.01851 0.01907 0.01931 0.01968 0.01994 0.01997 0.02055 0.02105 0.02137 0.02170 0.02188 0.02198 0.02218 0.02232 0.02232 0.02237 0.04777 0.09625 0.09937 0.10054 0.10736 0.12362 0.15929 0.16000 0.16000 0.16000 0.16002 0.16031 0.16081 0.16170 0.22315 0.22618 0.23046 0.23583 0.23941 0.24547 0.24745 0.24991 0.25000 0.25000 0.25037 0.25158 0.28081 0.32679 0.33331 0.34190 0.34206 0.34307 0.34917 0.34979 0.35167 0.35218 0.35324 0.35584 0.35828 0.37369 0.38715 0.39652 0.40793 0.41623 0.42520 0.43455 0.44088 0.44764 0.45562 0.45774 0.46556 0.46996 0.47354 0.48348 0.55165 0.59817 0.80120 0.86903 0.92117 RFO step: Lambda=-1.05613080D-06. 1 2 0.00030637 0.00000010 0.00000124 0.00000124 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 R31 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 A49 A50 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 2.61394 2.81446 2.64088 2.77513 2.33020 2.45707 2.42748 2.80000 2.75244 2.73427 2.69200 2.68787 2.69761 2.72687 2.68784 2.69266 2.62661 2.07073 2.64736 2.06802 2.06535 2.62631 2.06713 2.65325 2.06826 2.70080 2.06660 2.77000 2.09133 2.09133 2.07737 2.16602 2.06148 2.16273 2.04238 2.07807 2.07188 2.15297 2.05834 2.07719 2.16987 2.03612 2.08283 2.09659 2.10377 2.12202 2.02977 2.13140 2.12726 2.06727 2.08865 2.12136 2.09935 2.06248 2.07581 2.07225 2.13513 2.14028 2.11883 2.02408 2.10411 2.10328 2.07580 2.02370 2.16934 2.09015 2.09583 2.08036 2.10699 2.04301 2.08903 2.15115 2.01858 1.95079 2.31381 1.94226 1.94226 1.83050 1.91933 1.91376 1.91376 0.00017 -3.14137 -3.14137 -0.00055 3.14158 -0.00001 1.07365 -1.07364 -3.14159 0.00123 -3.14035 -3.14105 0.00055 0.00000 3.14145 -3.14159 -0.00014 -0.00001 3.14159 3.14158 -0.00001 -3.14159 -0.00001 0.00001 3.14159 -3.14153 0.00001 0.00020 -3.14145 -3.14158 -0.00012 -0.00013 3.14133 0.00001 -3.14157 3.14159 0.00001 0.00000 -3.14159 -3.14158 0.00001 3.14152 -0.00006 -0.00002 3.14159 0.00001 3.14159 3.14159 -0.00002 -0.00001 3.14158 -3.14159 0.00000 3.14128 -0.00032 -0.00019 3.14140 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00001 -3.14158 -3.14098 -0.00033 0.00062 3.14127 0.00009 0.00003 -0.00007 -0.00022 0.00007 -0.00018 0.00044 0.00038 0.00007 0.00012 -0.00003 -0.00005 -0.00004 0.00004 0.00000 0.00000 0.00003 0.00002 -0.00003 0.00002 -0.00001 -0.00014 0.00005 0.00000 0.00001 0.00015 0.00002 0.00001 0.00007 0.00007 -0.00002 -0.00002 0.00002 0.00015 -0.00021 0.00006 -0.00003 0.00005 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00005 -0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 0.00002 0.00006 -0.00008 -0.00016 0.00015 0.00000 -0.00006 -0.00001 0.00008 0.00005 0.00005 -0.00003 -0.00009 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00004 -0.00004 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00003 0.00024 -0.00059 -0.00004 -0.00015 0.00013 -0.00007 0.00009 0.00043 -0.00001 0.00014 0.00000 -0.00011 0.00005 0.00000 0.00002 -0.00008 0.00005 0.00001 -0.00003 0.00001 0.00000 -0.00010 -0.00001 0.00000 0.00000 0.00011 0.00001 0.00033 0.00005 0.00005 0.00001 0.00000 0.00027 -0.00009 0.00009 0.00002 -0.00003 0.00008 -0.00005 -0.00002 -0.00007 0.00009 -0.00002 0.00000 0.00002 -0.00009 -0.00005 0.00014 0.00003 0.00004 -0.00007 0.00002 0.00006 -0.00008 -0.00009 0.00013 -0.00004 0.00002 -0.00025 0.00022 0.00005 -0.00007 0.00002 -0.00001 0.00009 -0.00008 0.00005 -0.00003 -0.00003 0.00016 0.00007 -0.00023 0.00014 0.00021 -0.00035 0.00009 0.00009 0.00017 -0.00020 -0.00007 -0.00007 -0.00007 -0.00009 -0.00026 0.00018 0.00000 0.00000 -0.00007 0.00007 0.00000 -0.00043 -0.00042 0.00036 0.00037 -0.00001 0.00003 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00003 -0.00001 0.00005 0.00004 0.00009 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 0.00010 0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00033 -0.00019 0.00034 0.00013 0.00049 -0.00018 -0.00057 -0.00002 -0.00023 0.00044 0.00068 0.00017 0.00026 -0.00005 -0.00006 -0.00008 0.00008 0.00002 0.00005 0.00008 0.00006 -0.00001 0.00006 -0.00002 -0.00018 0.00011 0.00000 0.00004 0.00026 0.00006 -0.00026 0.00018 0.00018 -0.00006 -0.00005 -0.00011 0.00069 -0.00064 -0.00005 -0.00008 0.00017 -0.00009 0.00009 -0.00006 -0.00003 -0.00010 0.00007 0.00002 -0.00004 0.00000 0.00004 0.00014 -0.00016 0.00002 0.00003 0.00008 -0.00011 -0.00009 0.00005 0.00003 0.00013 -0.00001 -0.00012 -0.00001 -0.00008 0.00009 0.00002 0.00006 -0.00008 0.00006 0.00034 -0.00040 -0.00042 0.00031 0.00011 -0.00025 -0.00012 0.00037 0.00026 0.00026 -0.00028 -0.00051 0.00015 0.00015 -0.00002 -0.00005 -0.00007 0.00009 0.00000 0.00000 -0.00015 0.00014 0.00000 0.00001 0.00002 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00005 -0.00002 0.00002 0.00004 0.00005 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00009 -0.00009 0.00010 0.00037 -0.00010 -0.00022 -0.00072 0.00011 -0.00030 0.00053 0.00111 0.00016 0.00039 -0.00005 -0.00018 -0.00003 0.00009 0.00004 -0.00003 0.00013 0.00007 -0.00004 0.00008 -0.00002 -0.00028 0.00009 0.00000 0.00004 0.00037 0.00007 0.00007 0.00023 0.00023 -0.00005 -0.00005 0.00016 0.00059 -0.00056 -0.00003 -0.00012 0.00025 -0.00013 0.00006 -0.00012 0.00006 -0.00012 0.00008 0.00004 -0.00013 -0.00005 0.00018 0.00016 -0.00012 -0.00004 0.00005 0.00014 -0.00019 -0.00017 0.00018 -0.00001 0.00015 -0.00025 0.00010 0.00004 -0.00015 0.00011 0.00001 0.00015 -0.00016 0.00012 0.00031 -0.00043 -0.00025 0.00038 -0.00013 -0.00011 0.00009 0.00002 0.00035 0.00035 -0.00011 -0.00071 0.00008 0.00008 -0.00009 -0.00014 -0.00032 0.00027 0.00000 0.00000 -0.00021 0.00021 0.00000 -0.00042 -0.00040 0.00033 0.00034 -0.00002 0.00005 -0.00003 0.00005 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00003 -0.00010 -0.00004 0.00001 0.00009 0.00008 0.00016 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00014 0.00013 0.00007 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 0.00042 -0.00029 0.00044 2.61431 2.81436 2.64066 2.77441 2.33032 2.45676 2.42801 2.80112 2.75259 2.73466 2.69195 2.68769 2.69758 2.72696 2.68789 2.69263 2.62674 2.07080 2.64732 2.06810 2.06533 2.62603 2.06723 2.65325 2.06830 2.70117 2.06667 2.77007 2.09156 2.09156 2.07733 2.16597 2.06164 2.16333 2.04182 2.07804 2.07177 2.15321 2.05820 2.07725 2.16975 2.03618 2.08271 2.09667 2.10381 2.12189 2.02972 2.13158 2.12743 2.06715 2.08861 2.12141 2.09948 2.06229 2.07563 2.07243 2.13512 2.14043 2.11857 2.02418 2.10415 2.10313 2.07591 2.02370 2.16949 2.08999 2.09595 2.08067 2.10657 2.04276 2.08941 2.15102 2.01847 1.95089 2.31383 1.94261 1.94261 1.83039 1.91861 1.91385 1.91385 0.00007 -3.14152 3.14149 -0.00028 3.14159 -0.00001 1.07344 -1.07343 -3.14159 0.00082 -3.14075 -3.14072 0.00089 -0.00002 3.14150 3.14157 -0.00009 0.00000 3.14159 3.14159 0.00000 -3.14159 -0.00001 0.00000 3.14158 -3.14155 0.00004 0.00010 -3.14149 -3.14157 -0.00003 -0.00005 3.14149 0.00001 -3.14159 -3.14158 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14156 -0.00002 -0.00003 3.14157 0.00001 3.14158 -3.14158 0.00000 0.00000 3.14159 -3.14158 0.00001 3.14142 -0.00019 -0.00012 3.14145 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14128 0.00009 0.00034 -3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000439 0.000068 0.001586 0.000306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.711023e-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 R28 R29 R30 R31 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 17 18 20 20 20 10 19 16 20 19 6 6 18 8 9 12 10 14 11 15 13 13 21 17 22 23 18 24 16 25 17 26 19 27 28 29 1.3832 1.4893 1.3975 1.4685 1.2331 1.3002 1.2846 1.4817 1.4565 1.4469 1.4245 1.4224 1.4275 1.443 1.4223 1.4249 1.3899 1.0958 1.4009 1.0943 1.0929 1.3898 1.0939 1.404 1.0945 1.4292 1.0936 1.4658 1.1067 1.1067 1.0993 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 16 4 4 5 8 8 9 7 7 10 7 7 11 1 1 8 9 9 13 7 7 17 10 10 11 8 8 18 9 9 16 2 2 15 12 12 16 6 6 14 1 1 3 2 2 2 27 27 28 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 20 5 18 18 9 12 12 10 14 14 11 15 15 8 13 13 13 21 21 17 22 22 11 23 23 18 24 24 16 25 25 15 17 17 16 26 26 14 19 19 3 18 18 27 28 29 28 29 29 124.1037 118.1139 123.9155 117.0196 119.0649 118.7102 123.3558 117.9339 119.0143 124.3247 116.6611 119.3371 120.1257 120.5372 121.5826 116.2972 122.1202 121.8832 118.4461 119.6708 121.5449 120.2838 118.1713 118.935 118.7309 122.334 122.6288 121.3999 115.9713 120.5567 120.5088 118.9345 115.9492 124.2942 119.7566 120.0823 119.1958 120.7219 117.056 119.6925 123.2515 115.6564 111.7722 132.5714 111.2833 111.2834 104.8798 109.9692 109.6505 109.6506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 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 19 19 10 10 20 20 16 16 16 4 4 5 5 9 9 12 12 8 8 12 12 8 8 9 9 7 7 14 14 7 7 10 10 7 7 15 15 7 7 11 11 1 1 8 8 9 9 21 21 7 7 22 22 8 8 24 24 9 9 25 25 2 2 15 15 6 6 14 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 10 10 19 19 16 16 20 20 20 18 18 18 18 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 8 13 3 18 15 17 27 28 29 14 19 14 19 10 14 10 14 11 15 11 15 17 22 17 22 1 13 1 13 18 24 18 24 13 21 13 21 16 25 16 25 11 23 11 23 10 23 10 23 16 26 16 26 6 19 6 19 2 17 2 17 12 26 12 26 1 3 1 0.0096 -179.9875 180.0126 -0.0317 179.9994 -0.0007 61.5157 -61.515 -179.9997 0.0707 -179.9289 -179.9688 0.0316 0.0001 179.9919 180.0003 -0.0079 -0.0006 179.9998 179.9992 -0.0004 -179.9997 -0.0005 0.0005 179.9997 -179.9962 0.0007 0.0114 -179.9917 -179.9993 -0.0069 -0.0073 179.9851 0.0004 -179.999 -180.0 0.0006 0.0002 -179.9999 -179.9993 0.0006 179.9961 -0.0032 -0.0009 179.9998 0.0003 179.9996 -180.0003 -0.001 -0.0005 179.9994 -179.9996 0.0002 179.9821 -0.0183 -0.0107 179.9889 179.9997 -0.0002 -0.0001 179.9999 -179.9996 0.0006 0.0003 -179.9995 -179.9648 -0.019 0.0356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15349999999984 AuxInfo=1/0/N:20,11,17,12,13,15,14,9,16,7,8,18,10,19,6,3,4,5,2,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:29OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s1s8;s9;s7;s10s11;s8;s9;s2s15;s12s16;s6s14;s1s3s18;s2;s11;s12;s13;s14;s15;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.794178 0.000000 2.291036 9.736767 0.000000 4.674566 8.606656 4.067947 0.000000 4.085210 10.032889 2.475799 2.202448 0.000000 3.707551 8.858671 2.834280 1.238686 1.238717 0.000000 3.748626 4.200734 5.544284 4.964745 5.977364 4.888686 0.000000 2.460741 5.624687 4.120740 4.039137 4.689251 3.699179 1.424993 0.000000 4.198325 3.674551 6.305240 6.329951 7.136360 6.131492 1.423046 2.447989 0.000000 1.415685 6.386263 3.581179 4.853744 4.889966 4.178716 2.435344 1.401440 2.784141 0.000000 3.659117 4.810493 5.930289 6.846894 7.231464 6.397699 2.451254 2.811515 1.403447 2.394285 0.000000 4.972161 3.655417 6.490776 4.958424 6.428271 5.229186 1.417039 2.514468 2.421983 3.765201 3.717618 0.000000 2.379103 6.068560 4.670006 6.225635 6.238524 5.566853 2.834683 2.443993 2.429286 1.389472 1.388901 4.249420 0.000000 2.814429 6.593180 3.592345 2.571641 3.449490 2.334550 2.554137 1.467717 3.826737 2.446685 4.276054 3.047405 3.749258 0.000000 5.602280 2.385241 7.699657 7.386282 8.405247 7.338174 2.452244 3.739381 1.404818 4.188744 2.425390 2.775458 3.703423 5.004227 0.000000 6.463257 1.360190 8.378509 7.361247 8.703975 7.545062 2.840549 4.264657 2.435062 5.063891 3.707324 2.411410 4.863716 5.257055 1.392022 0.000000 6.199314 2.381132 7.849529 6.260886 7.816201 6.608419 2.460434 3.787647 2.803753 4.893530 4.206847 1.397139 5.080598 4.444165 2.402730 1.386850 0.000000 2.400671 7.877243 2.369426 2.273909 2.273998 1.422341 3.741300 2.417121 4.862888 2.756769 5.009293 4.375689 4.144553 1.332786 6.145472 6.528558 5.771042 0.000000 1.390541 8.513760 1.224511 3.599615 2.704351 2.486671 4.319861 2.896236 5.115360 2.458163 4.847920 5.286846 3.679591 2.484515 6.501235 7.155051 6.635431 1.464328 0.000000 8.744108 1.427174 10.521767 8.852811 10.507967 9.290113 5.016716 6.416926 4.812382 7.370485 6.066482 4.105135 7.241497 7.152407 3.669097 2.378091 2.708261 8.478932 9.300795 0.000000 4.513036 4.929627 6.804067 7.933689 8.256092 7.460772 3.441738 3.899808 2.169980 3.374138 1.088443 4.590664 2.134633 5.363522 2.663574 4.052701 4.836991 6.060682 5.786730 6.293646 0.000000 5.189835 4.500208 6.356472 4.174950 5.890323 4.655972 2.188840 2.799303 3.425288 4.185041 4.628098 1.086538 4.940175 2.767172 3.860687 3.371828 2.120761 4.068446 5.214884 4.681569 5.570660 0.000000 2.590782 6.958186 4.760691 6.959865 6.664990 6.162998 3.920480 3.427108 3.411469 2.158719 2.149037 5.334945 1.085798 4.605401 4.573000 5.820037 6.134515 4.760991 3.981104 8.193125 2.452122 6.014851 0.000000 3.895514 6.367832 4.498389 2.268406 3.812646 2.580241 2.765043 2.183602 4.173812 3.410537 4.908666 2.712428 4.616129 1.081592 5.140936 5.100898 4.059043 2.131992 3.479703 6.719319 5.987832 2.078057 5.550633 0.000000 6.195334 2.608499 8.393035 8.404010 9.302787 8.282277 3.440568 4.613587 2.167425 4.817129 2.657295 3.864498 4.043250 5.960418 1.089141 2.140775 3.382139 7.029793 7.229903 4.026871 2.429488 4.949384 4.724257 6.179260 0.000000 7.079289 2.689375 8.564255 6.488891 8.252391 7.018556 3.408990 4.625327 3.886388 5.833887 5.289808 2.112177 6.125877 5.033143 3.411559 2.185686 1.084703 6.362077 7.373942 2.408763 5.913805 2.362607 7.190315 4.439751 4.311608 0.000000 8.775838 2.093872 10.451026 8.572763 10.299405 9.076046 5.062713 6.408863 5.033437 7.440712 6.330412 4.035563 7.426322 7.023072 4.030719 2.718330 2.719252 8.346292 9.243112 1.095317 6.647781 4.475476 8.408393 6.513871 4.506860 2.229132 0.000000 8.775718 2.094006 10.450044 8.572116 10.298529 9.075272 5.062553 6.408704 5.033407 7.440663 6.330511 4.035415 7.426430 7.022770 4.030693 2.718356 2.719187 8.345640 9.242337 1.095314 6.647974 4.475285 8.408551 6.513767 4.506861 2.229210 1.818900 0.000000 9.723308 2.039265 11.559668 9.946724 11.597523 10.381819 6.028885 7.443296 5.682433 8.331698 6.849394 5.184278 8.094632 8.229038 4.424006 3.272805 3.787707 9.551898 10.336245 1.094960 6.940056 5.776368 8.996447 7.812927 4.556298 3.486916 1.760451 1.760522 0.000000 0.7930098 0.1787841 0.1460332 -14.21800 -10.05340 -10.01042 -9.99121 -9.98395 -9.96935 -9.96766 -9.96198 -9.95116 -9.94733 -9.94534 -9.94042 -9.93932 -9.93498 -9.92830 -1.15783 -1.05340 -1.01985 -0.99181 -0.97329 -0.84903 -0.82194 -0.79459 -0.75505 -0.72686 -0.71452 -0.67508 -0.66794 -0.63149 -0.60606 -0.59766 -0.57648 -0.54588 -0.51991 -0.51165 -0.50253 -0.49486 -0.47199 -0.46740 -0.46080 -0.45040 -0.44380 -0.43220 -0.42716 -0.42022 -0.41276 -0.39477 -0.39476 -0.38733 -0.38224 -0.36706 -0.36012 -0.34963 -0.33757 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-310.4482 0.1098 -0.0043 -16.5414 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15349999999984 AuxInfo=1/0/N:20,11,17,12,13,15,14,9,16,7,8,18,10,19,6,3,4,5,2,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:29OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s1s8;s9;s7;s10s11;s8;s9;s2s15;s12s16;s6s14;s1s3s18;s2;s11;s12;s13;s14;s15;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.848494 0.000000 2.308459 9.878712 0.000000 4.818791 8.738079 4.344459 0.000000 4.307313 10.260708 2.790797 2.281349 0.000000 3.834688 9.025802 3.057553 1.300223 1.284565 0.000000 3.762157 4.258136 5.638802 5.052172 6.153963 4.997705 0.000000 2.448936 5.712641 4.185993 4.131064 4.851809 3.793124 1.456527 0.000000 4.223489 3.695628 6.390075 6.448274 7.349747 6.270651 1.446913 2.497959 0.000000 1.383239 6.471876 3.595391 4.982325 5.085228 4.296766 2.480775 1.422360 2.841590 0.000000 3.657812 4.862225 5.959514 6.982886 7.450170 6.538505 2.494338 2.853660 1.442999 2.424599 0.000000 4.981754 3.757802 6.592995 4.988595 6.552290 5.295537 1.424544 2.536236 2.460493 3.808683 3.780500 0.000000 2.385384 6.129551 4.688888 6.384867 6.473829 5.720873 2.887202 2.491710 2.476479 1.424893 1.389943 4.310427 0.000000 2.789044 6.668715 3.696272 2.705705 3.614965 2.449541 2.550319 1.427514 3.838440 2.425504 4.277223 3.044763 3.757424 0.000000 5.645241 2.375178 7.804035 7.499645 8.622127 7.482636 2.486453 3.804050 1.422346 4.263817 2.488172 2.828260 3.767568 5.033546 0.000000 6.499071 1.397493 8.491768 7.435851 8.884247 7.660636 2.862663 4.318436 2.454574 5.132933 3.774243 2.452015 4.930635 5.282351 1.404038 0.000000 6.215599 2.499267 7.952913 6.278453 7.938280 6.672973 2.465775 3.816037 2.836526 4.945458 4.279512 1.400922 5.147273 4.445090 2.450676 1.429202 0.000000 2.446691 8.023503 2.472792 2.374119 2.386381 1.481697 3.823846 2.471586 4.967700 2.816905 5.100650 4.434221 4.240122 1.389781 6.263281 6.630148 5.834143 0.000000 1.489349 8.669228 1.233091 3.707341 2.835824 2.548672 4.419152 2.963314 5.242261 2.538051 4.958794 5.361306 3.797815 2.512795 6.642716 7.278178 6.719831 1.465819 0.000000 8.894883 1.468533 10.781412 9.073770 10.824988 9.553178 5.163531 6.600397 4.911966 7.548313 6.192421 4.297420 7.386680 7.339174 3.721967 2.458402 2.897043 8.726852 9.551842 0.000000 4.537458 4.941958 6.842897 8.078501 8.494334 7.615561 3.478427 3.949414 2.188459 3.421960 1.095784 4.646434 2.154200 5.372802 2.700346 4.100068 4.900124 6.165588 5.919270 6.368034 0.000000 5.169124 4.640127 6.438035 4.152015 5.951558 4.668335 2.190713 2.790505 3.462386 4.198736 4.678168 1.094348 4.981845 2.744220 3.922229 3.432770 2.146569 4.080824 5.238177 4.928960 5.619334 0.000000 2.578510 7.040741 4.717455 7.105968 6.877959 6.294121 3.979624 3.464675 3.479450 2.173021 2.179784 5.403210 1.092934 4.598524 4.665718 5.912231 6.218343 4.827390 4.067521 8.352977 2.517096 6.055918 0.000000 3.882025 6.533041 4.574937 2.257774 3.845492 2.564900 2.831569 2.204883 4.260628 3.436266 4.984236 2.776101 4.681133 1.093879 5.248530 5.202854 4.125998 2.111768 3.467451 6.993355 6.068628 2.109124 5.595378 0.000000 6.250751 2.562536 8.495605 8.530728 9.537950 8.440417 3.482539 4.686862 2.191244 4.902151 2.727701 3.922624 4.114186 5.995348 1.094474 2.157805 3.437839 7.157946 7.386505 4.028152 2.478448 5.016428 4.833138 6.291531 0.000000 7.131673 2.783569 8.720331 6.536929 8.402516 7.119016 3.447289 4.691160 3.930076 5.917052 5.373037 2.157127 6.213907 5.089257 3.445171 2.198985 1.093600 6.466934 7.493066 2.586039 5.978526 2.451049 7.292171 4.559554 4.344585 0.000000 8.942651 2.135691 10.731320 8.791184 10.615860 9.341075 5.215989 6.601561 5.144781 7.632529 6.473021 4.224783 7.590124 7.221593 4.093129 2.786577 2.887280 8.601817 9.503338 1.106685 6.742542 4.722902 8.586581 6.792964 4.525914 2.386439 0.000000 8.942628 2.135692 10.731286 8.791143 10.616097 9.341221 5.215984 6.601556 5.144775 7.632522 6.473017 4.224783 7.590120 7.221631 4.093122 2.786573 2.887280 8.601849 9.503259 1.106685 6.742542 4.722902 8.586576 6.793074 4.525905 2.386440 1.812746 0.000000 9.825620 2.047962 11.777796 10.171816 11.904733 10.636459 6.140814 7.591833 5.728185 8.460360 6.908546 5.362129 8.175031 8.394031 4.422777 3.327495 3.967253 9.777920 10.553385 1.099298 6.936819 6.024850 9.087730 8.080403 4.487302 3.680246 1.803174 1.803174 0.000000 0.7525897 0.1725189 0.1404759 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= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 9591 NPrTT= 50533 LenC2= 8173 LenP2D= 26982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.03D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -968.008403076917 -968.071667797962 -0.063264721045 -967.898294537453 0.173373260508 -966.463025368604 1.435269168850 -966.463158166539 -0.000132797935 -966.562872393033 -0.099714226495 -966.722941823857 -0.160069430824 -955.515548632211 11.207393191646 -967.328759832240 -11.813211200029 -968.288206283240 -0.959446450999 -968.238531656011 0.049674627229 -968.382920307311 -0.144388651300 -968.441447574041 -0.058527266730 -968.445245209662 -0.003797635621 -968.446501215169 -0.001256005507 -968.446625924522 -0.000124709353 -968.446634811250 -0.000008886728 -968.446637679141 -0.000002867891 -968.446637840980 -0.000000161839 -968.446637913632 -0.000000072652 -968.446637924601 -0.000000010969 -968.446637925631 -0.000000001030 -968.446637925830 -0.000000000199 -968.446637925828 0.000000000002 -968.446637926 24 9.656293480745e+02 -5.156821577548e+03 1.775942291826e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.11817214e+00 -5.30323242e-02 9.25323979e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.022232110 0.019245896 -0.000031415 -0.022568284 0.023965371 -0.000026687 0.019790413 0.030466021 -0.000090379 -0.025762969 -0.073349942 0.000042483 0.066834129 -0.003378254 -0.000038394 0.000638333 0.027210145 0.000014753 -0.003270093 -0.011452367 0.000039780 0.025079593 -0.020762638 0.000014561 -0.014531514 -0.003660505 -0.000013686 0.022669396 -0.004710509 -0.000012221 0.014263751 0.020286524 0.000014743 -0.000486123 -0.005491313 -0.000015109 -0.012638945 0.020648275 -0.000007440 -0.069219195 0.025295270 0.000002556 -0.017283808 0.004728901 0.000001145 -0.000003652 0.009603816 -0.000021581 0.037072702 -0.023045874 0.000035153 0.007523577 0.016360222 -0.000055528 0.004536527 -0.027602537 0.000138752 -0.019285333 -0.010284604 0.000018199 -0.004526138 0.001959189 -0.000004564 0.005162381 -0.003349365 0.000002197 0.005066620 0.003134942 0.000004544 0.005455961 -0.008071094 -0.000002917 -0.002221967 0.003107991 0.000001730 -0.005082679 -0.002681859 -0.000004748 0.004564414 -0.006352577 0.003886652 0.004569933 -0.006339662 -0.003882826 -0.004114921 0.004520539 -0.000009753 0.073349942 0.017775640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -968.479844197335 -968.479925531432 -0.000081334097 -968.479917040047 0.000008491385 -968.479926715219 -0.000009675172 -968.479927088367 -0.000000373147 -968.479927469314 -0.000000380947 -968.479927564566 -0.000000095252 -968.479927567494 -0.000000002927 -968.479927567716 -0.000000000222 -968.479927567728 -0.000000000012 -968.479927567707 0.000000000020 -968.479927568 11 9.641486749447e+02 -5.096979658034e+03 1.747035069856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.845835 -18.819474 -18.802317 -18.798313 -18.783232 -14.215578 -10.060230 -10.016810 -9.998007 -9.996725 -9.973629 -9.973454 -9.966062 -9.957164 -9.955321 -9.954173 -9.946462 -9.944041 -9.943575 -9.934196 -1.111525 -1.036700 -0.995941 -0.976980 -0.954294 -0.838113 -0.808743 -0.784913 -0.750401 -0.715626 -0.711299 -0.668719 -0.660968 -0.628413 -0.604929 -0.590441 -0.573541 -0.537764 -0.515323 -0.509619 -0.492411 -0.475030 -0.466087 -0.461303 -0.457601 -0.437507 -0.433360 -0.432890 -0.424706 -0.421083 -0.415359 -0.397038 -0.390814 -0.388201 -0.385323 -0.367052 -0.358934 -0.348278 -0.335612 -0.326849 -0.318031 -0.305972 -0.294987 -0.269666 -0.267851 -0.258282 -0.251367 -0.245137 -0.231810 -0.213917 -0.153271 -0.109772 -0.094606 -0.068426 -0.041090 0.003362 0.017733 0.019454 0.042941 0.055649 0.067481 0.069674 0.081855 0.106051 0.107623 0.112191 0.122737 0.127028 0.131089 0.143477 0.147311 0.148090 0.166366 0.168416 0.174882 0.194610 0.195731 0.201961 0.207928 0.212464 0.217790 0.229385 0.235034 0.248105 0.251056 0.259768 0.261776 0.266176 0.278341 0.285115 0.292273 0.294992 0.304058 0.307916 0.308272 0.318958 0.326908 0.342963 0.345582 0.345686 0.353149 0.353324 0.368556 0.372621 0.379498 0.383471 0.390637 0.394148 0.401106 0.410393 0.420891 0.427294 0.435103 0.450379 0.462980 0.476954 0.486235 0.503500 0.507183 0.512238 0.531359 0.542743 0.554593 0.569781 0.571239 0.579446 0.595388 0.608766 0.623070 0.634422 0.663060 0.681689 0.686223 0.710184 0.724749 0.734165 0.734231 0.742726 0.746557 0.762974 0.771321 0.791088 0.815438 0.830224 0.835041 0.844636 0.867431 0.907030 0.922774 0.930261 0.934779 0.951963 0.963235 0.982662 0.990123 1.005931 1.025311 1.034767 1.061223 1.064464 1.090817 1.118901 1.143669 1.150011 1.185940 1.197423 1.215029 1.260261 1.290469 1.359442 1.384602 1.417167 1.469396 1.558909 1.666672 1.718853 1.754038 1.777359 22.200687 22.412911 22.447839 22.489844 22.507449 22.537791 22.551867 22.582565 22.633816 22.686816 22.699918 22.721077 22.732481 22.771635 31.339855 41.449191 41.492891 41.529377 41.533647 41.562944 29.114725 29.116380 29.116479 29.117014 29.116123 22.047031 15.956375 15.954123 15.953509 15.956473 15.952259 15.958244 15.952143 15.953204 15.953239 15.954284 15.953556 15.953886 15.954034 15.952751 2.488057 2.511202 2.540492 2.738203 2.820884 1.566670 1.741198 1.644145 1.711654 1.798754 1.696293 1.902416 1.726658 1.669494 1.759761 1.817031 1.563003 1.767659 1.523703 1.459908 2.218398 1.624039 1.438528 1.641329 1.713822 1.187384 1.483931 2.405043 1.456411 1.605952 1.345996 1.479212 2.071320 1.135958 1.539668 1.776655 1.379098 1.747211 1.507044 2.074349 1.397280 2.086085 1.408033 2.368273 2.424787 1.820861 2.475134 1.392204 2.663965 1.773350 2.021759 2.339701 1.632461 1.714979 1.659660 1.933376 2.461846 2.517561 2.032318 2.134429 1.195557 1.866249 1.728222 1.779855 1.575910 1.984850 1.404910 1.745415 2.002740 2.098849 1.825278 1.199123 1.919921 1.578136 1.681767 2.002557 1.543118 1.839556 1.117416 1.812071 1.216195 1.328418 1.780742 2.247263 1.295924 1.865205 1.679045 1.326979 2.042598 1.641502 2.032773 1.380367 2.019106 2.246773 1.438649 1.939628 1.703694 1.402465 2.104112 1.825832 1.419917 1.775454 1.861594 1.492067 1.827045 2.147820 1.532547 2.406243 2.273745 2.410714 1.880063 1.511698 2.319468 1.551669 2.155208 2.799882 1.526857 2.895320 2.549686 1.877667 2.524500 2.554759 2.284277 1.770301 2.744470 2.585449 2.545760 2.760408 2.647605 3.238704 2.299807 2.615720 2.073007 2.341639 2.461365 2.514027 2.540939 2.366979 2.291803 2.768936 2.336771 2.319143 2.415567 2.695015 2.629454 2.611029 2.535753 2.688833 2.761480 2.678389 2.738060 2.783860 2.866188 2.820068 2.886845 2.832226 2.499831 2.851115 2.916530 2.713304 2.924579 3.022708 2.914172 2.913784 2.871136 2.975428 3.181840 3.047149 2.772201 3.359546 3.391735 2.919773 3.108438 4.814759 5.209052 5.350346 5.352472 5.371527 57.411297 57.406735 57.410018 57.390857 57.397830 57.400445 57.401024 57.412022 57.407598 57.400689 57.405590 57.395139 57.391486 57.378530 80.066478 105.851528 105.845310 105.840488 105.841202 105.839107 9.641486749447D+02 PT2448.500S 2017-05-22T10:44:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N C C C C C C C C C C C C C C H H H H H H H H H -0.222171 -0.229438 -0.149414 -0.212043 -0.144679 0.051537 0.290442 0.201206 0.489221 0.178831 -0.452747 -0.421931 -0.392741 -0.326708 -0.587578 0.369275 -0.426229 0.105997 0.116585 -0.564180 0.261334 0.233231 0.279885 0.300564 0.271556 0.265816 0.227497 0.227503 0.259379 0.00000 -14.21558 -10.06023 -10.01681 -9.99801 -9.99673 -9.97363 -9.97345 -9.96606 -9.95716 -9.95532 -9.95417 -9.94646 -9.94404 -9.94358 -9.93420 -1.11153 -1.03670 -0.99594 -0.97698 -0.95429 -0.83811 -0.80874 -0.78491 -0.75040 -0.71563 -0.71130 -0.66872 -0.66097 -0.62841 -0.60493 -0.59044 -0.57354 -0.53776 -0.51532 -0.50962 -0.49241 -0.47503 -0.46609 -0.46130 -0.45760 -0.43751 -0.43336 -0.43289 -0.42471 -0.42108 -0.41536 -0.39704 -0.39081 -0.38820 -0.38532 -0.36705 -0.35893 -0.34828 -0.33561 -0.32685 -0.31803 -0.30597 -0.29499 -0.26967 -0.26785 -0.25828 -0.25137 -0.24514 -0.23181 -0.21392 -0.15327 -0.10977 -0.09461 -0.06843 -0.04109 0.00336 0.01773 0.01945 0.04294 0.05565 0.06748 0.06967 0.08185 0.10605 0.10762 0.11219 0.12274 0.12703 0.13109 0.14348 0.14731 0.14809 0.16637 0.16842 0.17488 0.19461 0.19573 0.20196 0.20793 0.21246 0.21779 0.22939 0.23503 0.24810 0.25106 0.25977 0.26178 0.26618 0.27834 0.28511 0.29227 0.29499 0.30406 0.30792 0.30827 0.31896 0.32691 0.34296 0.34558 0.34569 0.35315 0.35332 0.36856 0.37262 0.37950 0.38347 0.39064 0.39415 0.40111 0.41039 0.42089 0.42729 0.43510 0.45038 0.46298 0.47695 0.48623 0.50350 0.50718 0.51224 0.53136 0.54274 0.55459 0.56978 0.57124 0.57945 0.59539 0.60877 0.62307 0.63442 0.66306 0.68169 0.68622 0.71018 0.72475 0.73417 0.73423 0.74273 0.74656 0.76297 0.77132 0.79109 0.81544 0.83022 0.83504 0.84464 0.86743 0.90703 0.92277 0.93026 0.93478 0.95196 0.96323 0.98266 0.99012 1.00593 1.02531 1.03477 1.06122 1.06446 1.09082 1.11890 1.14367 1.15001 1.18594 1.19742 1.21503 1.26026 1.29047 1.35944 1.38460 1.41717 1.46940 1.55891 1.66667 1.71885 1.75404 1.77736 22.20069 22.41291 22.44784 22.48984 22.50745 22.53779 22.55187 22.58257 22.63382 22.68682 22.69992 22.72108 22.73248 22.77163 31.33985 41.44919 41.49289 41.52938 41.53365 41.56294 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 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6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13242 0.85921 0.95500 0.90684 0.99568 1.20311 1.21250 0.14546 0.38432 0.45623 1.13233 0.85936 0.94576 0.90071 1.01998 1.10151 1.30816 0.23037 0.28306 0.47720 1.13258 0.85904 0.98582 0.85783 1.07961 1.26731 1.01586 0.21320 0.37308 0.35114 1.13276 0.85884 0.98901 0.93430 1.27236 0.95350 1.06156 0.40525 0.23835 0.38486 1.13279 0.85876 0.99663 0.93218 0.88212 1.37263 1.02191 0.18032 0.42854 0.35742 1.15965 0.83049 0.89298 0.64610 0.96481 0.97368 0.97235 0.08031 0.13108 0.31257 1.17430 0.81377 0.74816 0.48554 0.90106 0.92229 0.79242 -0.15629 -0.18559 0.21332 1.17424 0.81382 0.74599 0.44322 0.92154 0.90084 0.82181 -0.15705 -0.13171 0.24264 1.17433 0.81381 0.75274 0.45630 0.92387 0.91161 0.77821 -0.20066 -0.26581 0.21334 1.17444 0.81374 0.77556 0.36749 0.77644 0.96859 0.78570 -0.01126 0.00300 0.18521 1.17442 0.81395 0.75778 0.58620 0.94130 0.93254 0.72233 0.16930 0.10040 0.23012 1.17435 0.81396 0.74833 0.57378 0.92846 0.93135 0.76139 0.12331 0.09385 0.23633 1.17433 0.81406 0.74981 0.55887 0.92245 0.93641 0.77572 0.06111 0.14449 0.23507 1.17440 0.81382 0.75821 0.60360 0.92442 0.98653 0.69376 0.02005 0.15725 0.18794 1.17430 0.81396 0.74502 0.59897 0.92285 0.92813 0.78690 0.13352 0.22875 0.24541 1.17446 0.81398 0.77512 0.32615 0.76643 0.96271 0.80299 -0.03001 -0.11989 0.19823 1.17433 0.81404 0.74741 0.55307 0.91896 0.92918 0.78186 0.05109 0.13712 0.27043 1.17429 0.81395 0.75362 0.41102 0.88871 0.82014 0.88531 -0.09064 -0.05576 0.24241 1.17457 0.81386 0.79528 0.24855 0.82777 0.85279 0.77611 0.04743 0.19687 0.16135 1.17435 0.81431 0.74893 0.69112 0.92123 0.74633 0.96732 0.20187 0.08557 0.18454 0.51371 0.23017 0.51694 0.24820 0.50845 0.21585 0.50482 0.20395 0.51032 0.21762 0.51442 0.23270 0.51152 0.26255 0.51152 0.26255 0.51206 0.23446 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N C C C C C C C C C C C C C C H H H H H H H H H -0.250765 -0.258439 -0.135481 -0.230793 -0.163289 0.035974 0.291011 0.224657 0.442255 0.161079 -0.428332 -0.385104 -0.372309 -0.319965 -0.577822 0.329834 -0.377490 0.156947 0.105415 -0.535571 0.256120 0.234856 0.275702 0.291223 0.272058 0.252878 0.225937 0.225937 0.253477 0.00000 -4.21163855e+00 -4.57491079e-03 -2.99710226e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.7049 -0.0116 -0.0008 10.7049 -136.4225 -108.8169 -114.9635 14.1558 -0.0058 -0.0002 -16.3549 11.2507 5.1041 14.1558 -0.0058 -0.0002 -296.2336 53.8706 -0.0237 -86.8927 -48.5273 -0.0536 23.7089 -0.5817 -0.0095 0.0060 -7479.4903 -1720.4374 -121.6188 437.7729 -0.4615 60.7717 0.0781 -0.2449 0.0782 -1481.6243 -1197.7529 -325.1822 0.0966 -0.0843 -15.8136 0 -968.4799276 7.4E-9 1.267E-4 -12.1594374,8.3646416,3.7947957,10.5245059,-0.0043047,-0.0001396 C01 [X(C14H9N1O5)] -4.2116385 -0.0045749 -0.0002997 @ 0.000090569 0.000055568 -0.000022286 -0.000035161 -0.000182246 -0.000000400 0.000049742 0.000081997 -0.000042092 -0.000055127 0.000220276 0.000036924 0.000428108 0.000103873 0.000033365 -0.000155203 -0.000630702 -0.000105497 0.000036936 -0.000177293 0.000000589 0.000124697 0.000058512 -0.000000558 -0.000134706 0.000075107 0.000000295 -0.000161986 -0.000088099 -0.000015336 0.000049389 -0.000021308 0.000001824 -0.000044769 0.000087435 -0.000001152 0.000058705 0.000065586 0.000003343 0.000128195 0.000080045 0.000005782 -0.000002853 -0.000028349 0.000000046 -0.000212979 0.000079369 -0.000000139 0.000237580 -0.000118007 0.000000404 -0.000343193 0.000294533 -0.000002756 -0.000065722 -0.000098890 0.000107987 0.000011611 0.000351041 0.000000286 -0.000024821 0.000008164 -0.000001105 -0.000000551 -0.000027298 -0.000000724 -0.000006078 -0.000006576 -0.000000116 -0.000006511 -0.000047424 0.000001054 0.000006259 0.000018664 0.000000111 -0.000066485 0.000007068 0.000000287 0.000034105 -0.000088273 0.000015490 0.000034132 -0.000088187 -0.000015580 0.000026115 0.000015414 -0.000000044 262.15349999999984 AuxInfo=1/0/N:20,11,17,12,13,15,14,9,16,7,8,18,10,19,6,3,4,5,2,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:29OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s1s8;s9;s7;s10s11;s8;s9;s2s15;s12s16;s6s14;s1s3s18;s2;s11;s12;s13;s14;s15;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000056800 EM64L-G09RevD.01 22-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H9NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15349999999984 0 1 AuxInfo=1/0/N:20,11,17,12,13,15,14,9,16,7,8,18,10,19,6,3,4,5,2,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:29OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s1s8;s9;s7;s10s11;s8;s9;s2s15;s12s16;s6s14;s1s3s18;s2;s11;s12;s13;s14;s15;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28645.inp" -scrdir="/scratch/" chk=000056800-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 000056800 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 16 16 16 14 12 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 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 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| 0.000637 0.000128 0.001668 0.000470 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.263467e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1417.3159696205 218 516 218 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15349999999984 AuxInfo=1/0/N:20,11,17,12,13,15,14,9,16,7,8,18,10,19,6,3,4,5,2,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:29OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s1s8;s9;s7;s10s11;s8;s9;s2s15;s12s16;s6s14;s1s3s18;s2;s11;s12;s13;s14;s15;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.848494 0.000000 2.308460 9.878713 0.000000 4.818792 8.738080 4.344459 0.000000 4.307313 10.260708 2.790797 2.281349 0.000000 3.834689 9.025803 3.057554 1.300223 1.284565 0.000000 3.762157 4.258137 5.638802 5.052172 6.153962 4.997705 0.000000 2.448936 5.712642 4.185993 4.131065 4.851808 3.793124 1.456527 0.000000 4.223488 3.695629 6.390075 6.448274 7.349746 6.270651 1.446913 2.497959 0.000000 1.383238 6.471877 3.595391 4.982325 5.085227 4.296766 2.480775 1.422360 2.841590 0.000000 3.657811 4.862225 5.959514 6.982886 7.450169 6.538505 2.494337 2.853660 1.442999 2.424599 0.000000 4.981754 3.757803 6.592995 4.988595 6.552289 5.295537 1.424544 2.536236 2.460493 3.808683 3.780500 0.000000 2.385383 6.129551 4.688888 6.384867 6.473828 5.720873 2.887201 2.491709 2.476479 1.424893 1.389943 4.310426 0.000000 2.789044 6.668715 3.696272 2.705706 3.614965 2.449541 2.550318 1.427514 3.838439 2.425504 4.277223 3.044762 3.757424 0.000000 5.645240 2.375179 7.804035 7.499645 8.622127 7.482637 2.486454 3.804051 1.422346 4.263818 2.488172 2.828260 3.767568 5.033546 0.000000 6.499071 1.397493 8.491768 7.435852 8.884247 7.660637 2.862663 4.318436 2.454574 5.132934 3.774243 2.452016 4.930635 5.282351 1.404039 0.000000 6.215599 2.499267 7.952914 6.278453 7.938280 6.672974 2.465776 3.816037 2.836527 4.945459 4.279512 1.400922 5.147273 4.445090 2.450677 1.429203 0.000000 2.446692 8.023504 2.472792 2.374120 2.386381 1.481698 3.823846 2.471586 4.967700 2.816905 5.100650 4.434221 4.240122 1.389782 6.263281 6.630148 5.834143 0.000000 1.489349 8.669228 1.233091 3.707342 2.835823 2.548673 4.419151 2.963313 5.242261 2.538051 4.958794 5.361306 3.797815 2.512796 6.642716 7.278178 6.719832 1.465819 0.000000 8.894883 1.468533 10.781412 9.073770 10.824987 9.553178 5.163531 6.600397 4.911966 7.548313 6.192421 4.297420 7.386680 7.339173 3.721967 2.458402 2.897042 8.726851 9.551842 0.000000 4.537458 4.941959 6.842898 8.078501 8.494334 7.615562 3.478427 3.949414 2.188459 3.421961 1.095785 4.646434 2.154200 5.372802 2.700345 4.100068 4.900124 6.165588 5.919271 6.368034 0.000000 5.169125 4.640127 6.438036 4.152016 5.951558 4.668336 2.190713 2.790506 3.462386 4.198737 4.678168 1.094348 4.981845 2.744220 3.922230 3.432770 2.146569 4.080824 5.238177 4.928959 5.619335 0.000000 2.578510 7.040741 4.717455 7.105968 6.877959 6.294122 3.979623 3.464674 3.479450 2.173021 2.179783 5.403210 1.092934 4.598524 4.665718 5.912231 6.218343 4.827390 4.067521 8.352977 2.517096 6.055918 0.000000 3.882025 6.533041 4.574937 2.257774 3.845492 2.564900 2.831569 2.204883 4.260628 3.436265 4.984235 2.776100 4.681133 1.093878 5.248530 5.202854 4.125998 2.111768 3.467450 6.993355 6.068628 2.109124 5.595378 0.000000 6.250751 2.562536 8.495606 8.530728 9.537950 8.440418 3.482539 4.686862 2.191244 4.902152 2.727702 3.922624 4.114186 5.995348 1.094474 2.157804 3.437839 7.157946 7.386505 4.028151 2.478448 5.016428 4.833138 6.291530 0.000000 7.131672 2.783569 8.720331 6.536929 8.402515 7.119016 3.447289 4.691160 3.930076 5.917052 5.373037 2.157127 6.213906 5.089256 3.445172 2.198985 1.093599 6.466934 7.493065 2.586039 5.978526 2.451048 7.292170 4.559554 4.344585 0.000000 8.942650 2.135691 10.731320 8.791184 10.615859 9.341074 5.215989 6.601561 5.144781 7.632529 6.473021 4.224783 7.590123 7.221592 4.093129 2.786576 2.887279 8.601817 9.503337 1.106685 6.742541 4.722901 8.586579 6.792963 4.525913 2.386439 0.000000 8.942628 2.135692 10.731286 8.791143 10.616097 9.341221 5.215984 6.601556 5.144775 7.632523 6.473017 4.224784 7.590120 7.221631 4.093122 2.786573 2.887280 8.601850 9.503259 1.106685 6.742542 4.722902 8.586576 6.793074 4.525905 2.386440 1.812746 0.000000 9.825619 2.047962 11.777796 10.171816 11.904733 10.636459 6.140814 7.591833 5.728185 8.460360 6.908546 5.362129 8.175031 8.394030 4.422777 3.327495 3.967252 9.777920 10.553385 1.099298 6.936819 6.024849 9.087729 8.080403 4.487301 3.680246 1.803174 1.803174 0.000000 C14H9NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15349999999984 AuxInfo=1/0/N:20,11,17,12,13,15,14,9,16,7,8,18,10,19,6,3,4,5,2,1/E:(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:29OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s4s5;;s7;s7;s1s8;s9;s7;s10s11;s8;s9;s2s15;s12s16;s6s14;s1s3s18;s2;s11;s12;s13;s14;s15;s17;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7525896 0.1725189 0.1404759 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= 9591 NPrTT= 50533 LenC2= 8173 LenP2D= 26982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 3.03D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 209 209 209 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -968.029052204005 -968.091699721683 -0.062647517678 -968.203131344006 -0.111431622323 -965.625262013914 2.577869330093 -967.964822979529 -2.339560965615 -968.347974093701 -0.383151114173 -968.316272552431 0.031701541271 -968.417468636094 -0.101196083664 -968.389434123556 0.028034512538 -968.439648621344 -0.050214497788 -968.479255794045 -0.039607172701 -968.479713199406 -0.000457405361 -968.479798109951 -0.000084910545 -968.479819879381 -0.000021769430 -968.479926914989 -0.000107035609 -968.479923206348 0.000003708641 -968.479927490211 -0.000004283863 -968.479927451630 0.000000038581 -968.479927567396 -0.000000115766 -968.479927647952 -0.000000080556 -968.479927652316 -0.000000004364 -968.479927652566 -0.000000000251 -968.479927652587 -0.000000000021 -968.479927652606 -0.000000000019 -968.479927653 24 9.641486940644e+02 -5.096979722958e+03 1.747035131620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184704. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.15D-14 1.11D-09 XBig12= 1.68D+03 2.23D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.15D-14 1.11D-09 XBig12= 1.03D+03 1.05D+01. 87 vectors produced by pass 2 Test12= 1.15D-14 1.11D-09 XBig12= 3.23D+00 1.73D-01. 87 vectors produced by pass 3 Test12= 1.15D-14 1.11D-09 XBig12= 1.82D-03 3.54D-03. 79 vectors produced by pass 4 Test12= 1.15D-14 1.11D-09 XBig12= 6.54D-07 9.62D-05. 25 vectors produced by pass 5 Test12= 1.15D-14 1.11D-09 XBig12= 5.73D-11 8.22D-07. 2 vectors produced by pass 6 Test12= 1.15D-14 1.11D-09 XBig12= 1.04D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 454 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.156 3.666 205.739 0.026 0.007 70.609 838.760 20.751 522.275 0.102 -0.007 106.848 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2029S 2017-05-22T10:53:29.000+02:00 -18.84584 -18.81947 -18.80232 -18.79831 -18.78323 -14.21558 -10.06023 -10.01681 -9.99801 -9.99673 -9.97363 -9.97345 -9.96606 -9.95716 -9.95532 -9.95417 -9.94646 -9.94404 -9.94358 -9.93420 -1.11152 -1.03670 -0.99594 -0.97698 -0.95429 -0.83811 -0.80874 -0.78491 -0.75040 -0.71563 -0.71130 -0.66872 -0.66097 -0.62841 -0.60493 -0.59044 -0.57354 -0.53776 -0.51532 -0.50962 -0.49241 -0.47503 -0.46609 -0.46130 -0.45760 -0.43751 -0.43336 -0.43289 -0.42471 -0.42108 -0.41536 -0.39704 -0.39081 -0.38820 -0.38532 -0.36705 -0.35893 -0.34828 -0.33561 -0.32685 -0.31803 -0.30597 -0.29499 -0.26967 -0.26785 -0.25828 -0.25137 -0.24514 -0.23181 -0.21392 -0.15327 -0.10977 -0.09461 -0.06842 -0.04109 0.00336 0.01773 0.01946 0.04294 0.05565 0.06748 0.06968 0.08185 0.10605 0.10763 0.11219 0.12274 0.12703 0.13109 0.14348 0.14731 0.14809 0.16637 0.16842 0.17489 0.19461 0.19573 0.20197 0.20794 0.21247 0.21780 0.22939 0.23504 0.24811 0.25107 0.25977 0.26178 0.26619 0.27835 0.28512 0.29228 0.29500 0.30406 0.30792 0.30828 0.31896 0.32691 0.34297 0.34558 0.34568 0.35315 0.35333 0.36856 0.37263 0.37950 0.38347 0.39064 0.39415 0.40111 0.41039 0.42089 0.42730 0.43510 0.45038 0.46298 0.47695 0.48623 0.50350 0.50718 0.51224 0.53136 0.54274 0.55459 0.56978 0.57124 0.57944 0.59539 0.60876 0.62307 0.63442 0.66306 0.68169 0.68622 0.71018 0.72475 0.73417 0.73423 0.74272 0.74656 0.76297 0.77132 0.79109 0.81544 0.83023 0.83504 0.84464 0.86743 0.90703 0.92278 0.93026 0.93478 0.95197 0.96324 0.98267 0.99014 1.00593 1.02531 1.03477 1.06124 1.06447 1.09083 1.11891 1.14368 1.15002 1.18595 1.19743 1.21504 1.26027 1.29047 1.35945 1.38461 1.41717 1.46940 1.55891 1.66667 1.71885 1.75404 1.77736 22.20069 22.41291 22.44784 22.48985 22.50745 22.53779 22.55187 22.58257 22.63382 22.68682 22.69992 22.72108 22.73248 22.77164 31.33986 41.44919 41.49289 41.52938 41.53365 41.56294 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N C C C C C C C C C C C C C C H H H H H H H H H -0.250766 -0.258447 -0.135481 -0.230792 -0.163290 0.035971 0.291061 0.224668 0.442253 0.161064 -0.428343 -0.385184 -0.372292 -0.319939 -0.577827 0.329872 -0.377501 0.156949 0.105407 -0.535550 0.256126 0.234869 0.275701 0.291211 0.272061 0.252868 0.225929 0.225929 0.253474 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O N C C C C C C C C C C C C C C -0.250766 -0.258447 -0.135481 -0.230792 -0.163290 0.035971 0.291061 0.224668 0.442253 0.161064 -0.172217 -0.150315 -0.096591 -0.028727 -0.305766 0.329872 -0.124633 0.156949 0.105407 0.169782 0.00000 4.21124261e+00 5.82571677e-02 3.00208517e-04 3.65155740e+02 3.66629664e+00 2.05738929e+02 2.64046617e-02 6.68622500e-03 7.06089329e+01 -8.9812 -5.6816 -3.1965 -0.0006 0.0008 0.0009 4.9797 39.0059 55.6234 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.6043 39.0046 55.6218 83.6408 104.5563 134.0257 153.0596 197.8445 213.2295 232.6564 265.6543 279.3081 287.4776 318.6469 371.3595 374.9567 384.8918 416.3719 429.6404 466.1838 512.2146 522.8390 537.6321 556.3830 592.0894 601.7601 647.4006 662.6076 693.2746 708.8197 721.7570 726.8938 756.7645 783.9717 816.1990 826.2101 827.4125 830.8496 900.6004 906.2722 951.3806 972.4388 974.1372 984.4014 1004.3482 1068.2487 1097.0188 1110.9368 1143.3201 1168.5622 1177.5661 1183.3015 1227.1436 1243.3787 1265.7994 1276.8183 1322.6384 1364.9383 1388.1361 1398.2363 1423.2586 1432.7842 1443.2266 1462.9707 1469.8252 1471.1865 1519.7387 1560.9081 1579.5535 1594.9501 1635.2996 1726.2119 2968.0923 3060.1323 3132.9868 3143.2376 3145.4225 3159.0029 3168.3362 3172.6737 3182.2800 15.2868 7.6293 4.7721 4.2544 6.6792 6.1958 4.2452 5.2827 1.8297 2.1243 8.5656 6.2760 4.8115 10.2740 6.2614 4.1582 5.4580 9.7456 3.0587 7.2232 6.9948 3.3119 5.9398 6.9926 3.5173 7.8241 9.3679 8.5564 3.6878 7.4441 7.8771 9.3498 8.5440 2.3814 10.3109 1.9409 6.4695 1.4474 1.6713 4.2662 1.4231 1.4084 5.5826 1.3934 3.7467 4.2245 2.2419 1.2564 1.4259 1.2877 2.3627 3.9574 1.9975 1.9864 3.3605 1.7897 1.9542 8.7932 3.4678 4.9139 4.7900 2.0491 2.2530 2.4884 1.0498 1.1461 3.9268 7.2696 7.6370 6.4613 6.6345 12.9231 1.0327 1.1046 1.0998 1.0900 1.0884 1.0923 1.0913 1.0938 1.0962 0.0007 0.0068 0.0087 0.0175 0.0430 0.0656 0.0586 0.1218 0.0490 0.0677 0.3562 0.2885 0.2343 0.6146 0.5088 0.3444 0.4764 0.9955 0.3327 0.9249 1.0813 0.5334 1.0116 1.2754 0.7265 1.6693 2.3133 2.2134 1.0443 2.2036 2.4177 2.9107 2.8829 0.8623 4.0470 0.7806 2.6096 0.5887 0.7987 2.0645 0.7589 0.7847 3.1213 0.7956 2.2267 2.8404 1.5897 0.9136 1.0982 1.0360 1.9303 3.2648 1.7722 1.8093 3.1723 1.7190 2.0142 9.6522 3.9370 5.6602 5.7168 2.4784 2.7650 3.1380 1.3363 1.4616 5.3435 10.4356 11.2265 9.6842 10.4532 22.6885 5.3602 6.0943 6.3601 6.3449 6.3445 6.4221 6.4544 6.4867 6.5407 0.0992 0.0009 0.4220 8.2127 2.7420 1.9968 0.8120 1.1505 0.0974 2.0629 1.4350 0.8341 11.0734 1.1753 2.0673 0.5066 0.2206 1.2190 5.2644 0.1481 1.0808 4.5380 7.0625 9.5093 0.0500 37.3773 0.8010 5.1200 4.6681 14.3202 13.7413 16.4010 50.1628 0.7106 15.8330 40.5616 4.7475 25.9796 48.1649 2.1526 0.5812 15.3971 16.7707 0.8239 58.2173 37.0825 68.3472 0.1212 0.3710 109.3311 256.5534 299.4189 53.5923 26.2040 267.4055 11.0967 15.4234 28.3341 2.6208 96.1582 98.9747 2.0619 7.6451 19.0853 15.1687 40.3011 161.0833 158.7793 15.6437 239.0930 64.7189 601.2145 70.0505 42.6704 23.7771 4.1662 6.1599 3.0108 6.5884 4.1979 2.6659 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 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