Gaussian 09 GINC-KIMIK2026 CBGUSER 000278281 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.11129999999991 0 1 AuxInfo=1/0/N:10,11,12,13,14,6,7,8,9,15,5,3,4,1,2/CRV:1.3,2.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26OOOO1NC3C3C3C3C3C3CCCC3HHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s6s8;s7s9;s6;s3s7;s1s2;s4s5s12;s10;s11;s12;s12;s13;s13;s14;s14;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21502.inp" -scrdir="/scratch/" chk=000278281.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278281 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 12 12 12 13 13 14 14 8 14 9 14 13 24 15 15 25 26 7 10 12 11 13 9 10 11 16 17 15 18 19 20 21 22 23 1.3877 1.4671 1.3886 1.4658 1.4229 1.0062 1.2248 1.3913 1.0026 1.0098 1.3976 1.4273 1.5025 1.427 1.514 1.4292 1.3704 1.3706 1.0853 1.0877 1.5159 1.1067 1.128 1.1122 1.1094 1.0979 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 9 13 15 15 25 7 7 10 6 6 11 1 1 9 2 2 8 6 6 8 7 7 9 6 6 6 15 15 18 3 3 3 7 7 20 1 1 1 2 2 22 4 4 5 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 14 14 24 25 26 26 10 12 12 11 13 13 9 10 10 8 11 11 8 16 16 9 17 17 15 18 19 18 19 19 7 20 21 20 21 21 2 22 23 22 23 23 5 12 12 106.0056 106.0303 111.0007 123.3613 119.6215 116.4246 121.4428 122.5997 115.9534 120.844 125.0163 114.1048 109.9363 128.3087 121.7549 109.8887 128.2581 121.8532 116.9301 121.2873 121.7825 117.1748 121.288 121.5371 109.6186 111.3177 110.2508 113.1208 107.7674 104.5907 115.8263 102.6296 108.0704 109.9805 110.7834 109.1293 108.138 107.8206 107.8325 107.8753 107.8927 116.9986 119.3001 123.6717 117.0193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 8 8 8 14 14 9 9 9 24 24 24 25 25 26 26 10 10 12 12 7 7 12 12 7 7 7 10 10 10 6 6 13 13 6 6 6 11 11 11 1 1 10 10 1 1 9 9 2 2 8 8 6 6 18 18 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 8 8 14 14 14 9 9 14 14 14 13 13 13 15 15 15 15 7 7 7 7 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 9 10 2 22 23 8 11 1 22 23 7 20 21 4 12 4 12 11 13 11 13 8 16 8 16 15 18 19 15 18 19 9 17 9 17 3 20 21 3 20 21 2 11 2 11 6 16 6 16 7 17 7 17 4 5 4 5 4 5 -0.1779 179.7882 0.3133 116.7098 -116.1099 0.2241 -179.8238 -0.3309 -116.6918 116.0533 -60.2133 179.9536 64.7169 174.057 -6.9914 3.2074 -177.8409 -0.0952 -177.8159 -179.3293 2.95 0.1639 -179.941 179.4463 -0.6586 92.7209 -141.3639 -25.7564 -86.5524 39.3628 154.9703 -0.0038 179.8844 177.9513 -2.1605 -20.0849 95.6645 -143.6084 162.0589 -82.1918 38.5354 -0.0299 -179.9857 -179.9986 0.0456 179.8987 0.0041 -0.1388 179.9667 -179.9176 0.1946 0.0295 -179.8584 -75.4962 105.6023 159.6251 -19.2764 44.5094 -134.3921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5823 LenP2D= 19964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.73D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00139 0.00570 0.01005 0.01515 0.01524 0.01717 0.01793 0.01841 0.01925 0.02046 0.02104 0.02143 0.02225 0.02429 0.03692 0.04577 0.05858 0.06723 0.07414 0.07725 0.09641 0.09744 0.10249 0.11516 0.11785 0.11992 0.13654 0.15435 0.15743 0.15969 0.16007 0.16018 0.18119 0.22407 0.23515 0.23941 0.24400 0.24870 0.24940 0.25017 0.27937 0.28567 0.29865 0.30284 0.31097 0.32296 0.32439 0.32837 0.33361 0.33707 0.33770 0.33970 0.35123 0.35286 0.35477 0.37164 0.37893 0.39443 0.40642 0.41316 0.43116 0.44976 0.45784 0.46143 0.46808 0.47356 0.48928 0.50074 0.51107 0.83805 0.92913 RFO step: Lambda=-1.42965097D-08. 1 2 3 0.00221867 0.00000686 0.00000000 0.00000578 0.00000200 0.00000200 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.68258 2.81273 2.68285 2.80977 2.74777 1.90970 2.40916 2.60061 1.92331 1.92855 2.69567 2.70215 2.89181 2.70256 2.90569 2.66243 2.62972 2.63052 2.06786 2.06811 2.90938 2.08786 2.08530 2.09390 2.10153 2.08006 2.09101 1.82877 1.83114 1.94027 2.12835 2.07297 2.08186 2.10114 2.14209 2.03902 2.08946 2.18049 2.01229 1.92917 2.23703 2.11668 1.92633 2.23593 2.12062 2.06747 2.10781 2.10790 2.07095 2.10420 2.10803 1.93323 1.91799 1.92683 1.92345 1.85968 1.90170 2.05011 1.82782 1.92794 1.90572 1.87865 1.86546 1.87802 1.90237 1.90118 1.90258 1.90270 1.97461 2.11216 2.13611 2.03489 -0.14299 3.02535 0.22714 2.28797 -1.83318 0.14167 -3.02642 -0.22684 -2.28754 1.83249 -0.69560 -2.81281 1.46770 3.14110 0.00708 -0.00283 -3.13686 0.00996 -3.08268 -3.08362 0.10691 -0.00361 3.13479 3.09273 -0.05205 1.55048 -2.60326 -0.50517 -1.54471 0.58473 2.68283 -0.01078 3.13231 3.08643 -0.05366 -0.51763 1.55864 -2.70555 2.67098 -1.53593 0.48305 0.00102 -3.11612 3.11800 0.00086 3.11044 -0.02796 -0.00184 -3.14024 -3.10696 0.03313 0.00550 -3.13760 -1.13176 2.00215 3.02519 -0.12408 0.96447 -2.18480 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 -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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00008 0.00010 -0.00009 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 0.00000 0.00001 0.00001 0.00007 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00018 0.00017 -0.00062 -0.00061 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00019 0.00016 0.00000 -0.00018 0.00014 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00039 0.00006 0.00005 0.00007 0.00007 0.00010 0.00000 0.00000 0.00000 -0.00452 -0.00345 0.00722 0.00712 0.00732 0.00449 0.00344 -0.00722 -0.00711 -0.00733 0.00005 0.00007 0.00006 0.00001 0.00002 -0.00006 -0.00006 -0.00002 -0.00003 -0.00001 -0.00001 -0.00014 -0.00017 -0.00016 -0.00019 0.00001 0.00003 0.00002 0.00003 0.00004 0.00004 0.00018 0.00019 0.00019 0.00019 -0.00003 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 0.00002 0.00099 -0.00096 0.00001 -0.00102 -0.00099 0.00015 0.00018 0.00098 0.00098 -0.00018 -0.00018 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00002 0.00004 0.00002 -0.00005 -0.00002 -0.00001 -0.00011 -0.00014 -0.00015 0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00004 -0.00001 -0.00008 -0.00004 -0.00002 0.00000 0.00002 0.00005 0.00002 0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00006 0.00007 0.00006 0.00011 0.00010 0.00000 0.00004 0.00004 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00006 0.00008 0.00008 0.00011 0.00007 0.00009 0.00013 -0.00011 0.00011 -0.00008 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00008 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00017 -0.00064 -0.00064 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00020 0.00016 0.00001 -0.00018 0.00015 0.00001 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00005 0.00000 -0.00002 -0.00002 0.00000 -0.00039 0.00005 0.00008 0.00005 0.00007 0.00011 0.00002 -0.00001 0.00000 -0.00453 -0.00345 0.00725 0.00712 0.00734 0.00453 0.00346 -0.00726 -0.00713 -0.00735 -0.00006 -0.00007 -0.00010 0.00003 0.00002 -0.00006 -0.00008 0.00000 -0.00008 -0.00002 -0.00010 -0.00018 -0.00019 -0.00016 -0.00017 0.00006 0.00004 0.00005 0.00004 0.00002 0.00003 0.00018 0.00019 0.00025 0.00027 0.00003 0.00007 0.00005 -0.00005 -0.00001 -0.00002 0.00000 0.00099 -0.00098 0.00000 -0.00100 -0.00099 0.00018 0.00019 0.00100 0.00098 -0.00018 -0.00020 0.00012 0.00014 0.00014 0.00016 0.00013 0.00015 2.68271 2.81263 2.68296 2.80969 2.74778 1.90970 2.40915 2.60061 1.92331 1.92855 2.69568 2.70216 2.89180 2.70257 2.90568 2.66251 2.62970 2.63049 2.06786 2.06811 2.90941 2.08786 2.08531 2.09391 2.10152 2.07987 2.09119 1.82813 1.83050 1.94028 2.12834 2.07298 2.08186 2.10115 2.14208 2.03902 2.08948 2.18048 2.01229 1.92897 2.23719 2.11669 1.92614 2.23608 2.12064 2.06744 2.10780 2.10794 2.07093 2.10421 2.10805 1.93325 1.91797 1.92684 1.92344 1.85967 1.90172 2.05010 1.82786 1.92795 1.90571 1.87863 1.86546 1.87763 1.90243 1.90126 1.90263 1.90277 1.97472 2.11218 2.13610 2.03488 -0.14752 3.02190 0.23440 2.29509 -1.82583 0.14620 -3.02296 -0.23411 -2.29467 1.82514 -0.69566 -2.81288 1.46760 3.14114 0.00710 -0.00289 -3.13693 0.00996 -3.08276 -3.08365 0.10682 -0.00378 3.13460 3.09258 -0.05222 1.55054 -2.60322 -0.50511 -1.54467 0.58476 2.68286 -0.01060 3.13250 3.08668 -0.05340 -0.51760 1.55871 -2.70550 2.67093 -1.53594 0.48303 0.00102 -3.11513 3.11702 0.00086 3.10944 -0.02895 -0.00166 -3.14005 -3.10596 0.03411 0.00531 -3.13780 -1.13163 2.00229 3.02533 -0.12392 0.96461 -2.18465 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.014546 0.002220 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.207538e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 12 12 12 13 13 14 14 8 14 9 14 13 24 15 15 25 26 7 10 12 11 13 9 10 11 16 17 15 18 19 20 21 22 23 1.4196 1.4884 1.4197 1.4869 1.4541 1.0106 1.2749 1.3762 1.0178 1.0205 1.4265 1.4299 1.5303 1.4301 1.5376 1.4089 1.3916 1.392 1.0943 1.0944 1.5396 1.1049 1.1035 1.108 1.1121 1.1007 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 13 15 15 25 7 7 10 6 6 11 1 1 9 2 2 8 6 6 8 7 7 9 6 6 6 15 15 18 3 3 3 7 7 20 1 1 1 2 2 22 4 4 5 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 14 14 24 25 26 26 10 12 12 11 13 13 9 10 10 8 11 11 8 16 16 9 17 17 15 18 19 18 19 19 7 20 21 20 21 21 2 22 23 22 23 23 5 12 12 104.7807 104.9166 111.1692 121.9457 118.7726 119.2816 120.3864 122.7325 116.8274 119.7171 124.933 115.2958 110.5333 128.1722 121.2769 110.3703 128.1094 121.5028 118.4571 120.7688 120.7739 118.657 120.562 120.7809 110.7658 109.8928 110.3995 110.2057 106.552 108.9595 117.4626 104.7262 110.463 109.1898 107.6386 106.8829 107.6028 108.998 108.9293 109.0097 109.0169 113.1368 121.018 122.3901 116.5905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 8 8 8 14 14 9 9 9 24 24 24 25 25 26 26 10 10 12 12 7 7 12 12 7 7 7 10 10 10 6 6 13 13 6 6 6 11 11 11 1 1 10 10 1 1 9 9 2 2 8 8 6 6 18 18 19 1 1 1 1 1 2 2 2 2 2 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 8 8 14 14 14 9 9 14 14 14 13 13 13 15 15 15 15 7 7 7 7 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 9 10 2 22 23 8 11 1 22 23 7 20 21 4 12 4 12 11 13 11 13 8 16 8 16 15 18 19 15 18 19 9 17 9 17 3 20 21 3 20 21 2 11 2 11 6 16 6 16 7 17 7 17 4 5 4 5 4 -8.193 173.34 13.0144 131.0908 -105.0334 8.1172 -173.4011 -12.9972 -131.0661 104.9939 -39.8548 -161.1622 84.0927 179.9721 0.4057 -0.1623 -179.7286 0.5708 -176.6248 -176.6786 6.1257 -0.2066 179.6105 177.2006 -2.9822 88.8361 -149.1561 -28.9438 -88.5051 33.5028 153.715 -0.6177 179.4681 176.8396 -3.0746 -29.658 89.3037 -155.0168 153.0358 -88.0025 27.6769 0.0583 -178.5405 178.6483 0.0495 178.215 -1.6022 -0.1053 -179.9225 -178.0156 1.8984 0.3149 -179.7711 -64.8449 114.715 173.3306 -7.1095 55.2603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 198.11129999999991 AuxInfo=1/0/N:10,11,12,13,14,6,7,8,9,15,5,3,4,1,2/CRV:1.3,2.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26OOOO1NC3C3C3C3C3C3CCCC3HHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s6s8;s7s9;s6;s3s7;s1s2;s4s5s12;s10;s11;s12;s12;s13;s13;s14;s14;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.374810 0.000000 6.512311 6.162187 0.000000 6.234518 6.617243 2.741605 0.000000 5.781349 6.955604 4.480768 2.259189 0.000000 3.722098 4.142183 2.969159 3.099428 3.393852 0.000000 4.148554 3.725063 2.488737 3.534070 4.507207 1.397605 0.000000 1.387748 2.306798 5.127168 5.045035 4.885851 2.384709 2.777142 0.000000 2.306745 1.388641 4.858899 5.329467 5.732771 2.769603 2.387768 1.429214 0.000000 2.482289 3.603568 4.389066 4.041875 3.656779 1.427257 2.464035 1.370425 2.445878 0.000000 3.604064 2.482717 3.727183 4.720970 5.609822 2.456576 1.427020 2.447195 1.370596 2.873776 0.000000 4.963357 5.639148 2.739118 2.420106 2.479903 1.502508 2.544319 3.733466 4.271373 2.484271 3.852404 0.000000 5.651709 4.949477 1.422921 3.566360 5.093425 2.583354 1.513976 4.287970 3.728305 3.886252 2.468444 3.076625 0.000000 1.467077 1.465786 7.077940 7.117791 7.000858 4.602947 4.607489 2.280548 2.280573 3.627260 3.627116 6.006193 6.003384 0.000000 5.558765 6.296667 3.097072 1.224830 1.391322 2.466751 3.350670 4.420250 4.979505 3.227130 4.582517 1.515876 3.742361 6.615435 0.000000 2.807240 4.456372 5.058503 4.287725 3.291308 2.196312 3.448447 2.150030 3.439347 1.085289 3.959065 2.682118 4.775114 4.177901 3.272988 0.000000 4.455851 2.804133 4.025764 5.373489 6.530570 3.445326 2.198104 3.440987 2.149680 3.961457 1.087693 4.739065 2.649489 4.174585 5.416537 5.046744 0.000000 5.052239 6.077732 3.706438 3.306731 2.619140 2.165930 3.377801 3.988725 4.772146 2.657461 4.568671 1.106680 4.013720 6.240283 2.200023 2.478491 5.517133 0.000000 5.824806 6.187770 2.038832 2.660555 3.280797 2.168650 2.694927 4.523092 4.803670 3.400865 4.103685 1.127960 2.660845 6.740177 2.147953 3.724269 4.815064 1.768037 0.000000 6.085354 5.305599 1.988415 4.463231 5.829359 3.147579 2.163310 4.758224 4.158076 4.393618 2.924727 3.561922 1.112218 6.386205 4.502459 5.259291 2.971516 4.307774 2.939718 0.000000 6.070115 5.008140 2.057848 4.011506 5.780737 3.411618 2.171362 4.771652 3.960030 4.593333 2.619376 4.027379 1.109385 6.209282 4.436675 5.547213 2.409216 5.026990 3.679541 1.810097 0.000000 2.084093 2.083679 7.748488 7.983441 7.784161 5.257815 5.262496 2.983703 2.984202 4.266927 4.267128 6.634639 6.621959 1.097860 7.403466 4.743832 4.741212 6.750986 7.315548 6.846850 6.883057 0.000000 2.084329 2.083984 7.657996 7.437134 7.315052 5.251649 5.256012 2.979523 2.979792 4.261140 4.261427 6.624051 6.628958 1.097971 7.021950 4.738525 4.735076 6.917617 7.419265 7.134213 6.718898 1.872239 0.000000 6.481619 6.255573 1.006238 1.905759 3.924511 3.023680 2.726969 5.132272 4.959685 4.355219 3.934725 2.721594 2.015806 7.097605 2.569308 4.957806 4.301765 3.777684 2.322815 2.864791 2.382312 7.875728 7.554991 0.000000 5.491880 6.955030 5.097821 3.175481 1.002615 3.530062 4.814403 4.744046 5.784406 3.483289 5.845583 2.684003 5.579159 6.823377 2.115476 2.847198 6.843806 2.426351 3.597558 6.214589 6.357050 7.520130 7.179847 4.675633 0.000000 6.411730 7.568789 5.067471 2.497702 1.009815 4.236237 5.239934 5.591477 6.402405 4.462656 6.284070 3.408105 5.754500 7.592949 2.084316 4.100987 7.157076 3.624226 4.128323 6.574602 6.318317 8.441152 7.784001 4.363936 1.710581 0.000000 1.0711325 0.3975100 0.3119581 -10.02118 -10.01509 -9.97015 -9.96984 -9.93831 -9.91975 -9.91273 -9.91250 -9.91011 -9.90472 -1.04972 -0.98294 -0.96298 -0.91778 -0.83587 -0.79898 -0.72719 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1.10968 1.12667 1.13705 1.15417 1.18082 1.21186 1.26797 1.29887 1.33465 1.39597 1.40047 1.67389 1.74101 1.77032 1.78601 22.26842 22.45483 22.46804 22.52882 22.56216 22.59918 22.65143 22.70800 22.71803 22.80596 31.43757 41.52557 41.54350 41.55025 41.55700 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 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 -18.81443 -18.81389 -18.74702 -18.73271 -14.02515 -10.02118 -10.01509 -9.97015 -9.96984 -9.93831 -9.91975 -9.91273 -9.91250 -9.91011 -9.90472 -1.04972 -0.98294 -0.96298 -0.91778 -0.83587 -0.79898 -0.72719 -0.70813 -0.66630 -0.63692 -0.59371 -0.57147 -0.55496 -0.54180 -0.49868 -0.47862 -0.47725 -0.47591 -0.44803 -0.43794 -0.42493 -0.40879 -0.40035 -0.38628 -0.38436 -0.36938 -0.36093 -0.35815 -0.33796 -0.32771 -0.32493 -0.32193 -0.31385 -0.27809 -0.25537 -0.24186 -0.23158 -0.21409 -0.20020 -0.17960 -0.04026 -0.03601 -0.01301 0.03271 0.04673 0.05484 0.07858 0.08556 0.09115 0.09629 0.10429 0.12559 0.12786 0.13792 0.14112 0.15110 0.16056 0.17775 0.18115 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-0.05214 0.15843 0.67456 0.22910 -0.12517 0.13398 -0.21748 -0.03718 0.16063 0.09724 -0.20566 -0.00206 -0.22731 -0.23302 0.05998 0.14939 -0.23401 -0.03910 0.29748 -0.03505 0.23360 -0.29017 0.12479 -0.09478 -0.16215 0.22946 0.27133 0.18227 -0.24896 -0.05400 -0.09965 0.14286 -0.27743 -0.06453 0.05832 0.43778 -0.78651 -0.15829 -0.75549 -0.10661 -0.95751 0.09173 0.70413 -0.39794 -1.02286 0.88377 0.31739 0.64179 0.81433 -0.84421 -1.12508 0.50972 -0.51702 0.45719 -0.10265 -0.09075 -0.20247 0.23021 0.09310 0.06813 0.02237 -0.07058 0.07582 0.03171 0.04634 -0.26320 -0.12155 0.17067 -0.43675 0.03711 0.26299 -0.52095 -0.16555 0.03883 0.10860 0.00445 -0.03003 -0.02176 -0.02761 -0.00258 0.00085 0.01020 -0.05541 0.00548 -0.01421 0.00534 -0.03277 0.00024 -0.01490 0.00452 -0.00669 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13234 0.85931 0.94995 0.89825 0.99087 1.17153 1.27151 0.17913 0.37888 0.42223 1.13234 0.85931 0.95038 0.89770 1.06836 1.07797 1.28696 0.27489 0.26186 0.43992 1.13226 0.85956 0.93802 0.89622 0.99721 1.25300 1.22021 0.26886 0.44785 0.44132 1.13240 0.85932 0.96509 0.83577 1.11162 1.22630 1.08689 0.38257 0.39873 0.25920 1.15914 0.83128 0.83029 0.71390 1.11172 0.98171 1.05190 0.43119 0.20203 0.29304 1.17432 0.81390 0.74738 0.41394 0.88232 0.89599 0.82805 -0.10336 -0.12976 0.11469 1.17434 0.81390 0.75106 0.41983 0.89318 0.89293 0.81759 -0.07026 -0.08050 0.09386 1.17434 0.81391 0.77367 0.29364 0.89156 0.81189 0.87999 -0.03578 0.06834 0.15268 1.17435 0.81391 0.77348 0.30099 0.76816 0.95702 0.85617 0.00117 0.02198 0.16017 1.17427 0.81404 0.74479 0.52900 0.89690 0.91786 0.84528 0.14141 0.18871 0.24719 1.17426 0.81405 0.74225 0.54930 0.90478 0.91118 0.84436 0.12456 0.20246 0.24019 1.17415 0.81415 0.71596 0.75660 0.87600 0.96146 0.88357 0.11222 0.30084 0.15639 1.17433 0.81416 0.74072 0.62940 0.73592 0.91670 0.96584 0.08161 0.15803 0.23937 1.17458 0.81395 0.77928 0.60881 0.83400 0.73919 0.93857 0.07074 0.07867 0.17976 1.17457 0.81403 0.79656 0.23102 0.78572 0.83401 0.85767 0.12856 0.03245 0.08073 0.51674 0.23086 0.51365 0.22501 0.51194 0.26360 0.48652 0.19770 0.51258 0.25604 0.51700 0.28150 0.51700 0.24395 0.51699 0.24388 0.45939 0.16263 0.50170 0.18592 0.49382 0.17707 1.8222 -3.7318 1.3714 4.3735 -86.2452 -82.3654 -86.3961 11.7804 -5.8338 -2.1126 -1.2430 2.6368 -1.3939 11.7804 -5.8338 -2.1126 110.9844 -49.8866 0.0584 11.9803 -85.0045 14.6675 14.8781 -10.2639 -7.0657 10.9151 -2834.6782 -1137.7122 -294.6867 224.6257 60.6315 330.1218 73.4536 56.1341 77.0672 -629.6990 -544.5595 -212.7037 52.1981 2.0216 53.2485 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 0 198.11129999999991 AuxInfo=1/0/N:10,11,12,13,14,6,7,8,9,15,5,3,4,1,2/CRV:1.3,2.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26OOOO1NC3C3C3C3C3C3CCCC3HHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s6s8;s7s9;s6;s3s7;s1s2;s4s5s12;s10;s11;s12;s12;s13;s13;s14;s14;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400992 0.000000 6.660604 6.266606 0.000000 6.253148 6.576759 2.700598 0.000000 6.065427 7.192212 4.500367 2.308105 0.000000 3.786096 4.210540 3.092034 3.089066 3.509157 0.000000 4.219822 3.788293 2.557484 3.470752 4.606937 1.426487 0.000000 1.419558 2.322295 5.243839 5.025307 5.119140 2.424358 2.814578 0.000000 2.324470 1.419703 4.950111 5.261960 5.913526 2.804911 2.427419 1.408900 0.000000 2.528521 3.639287 4.505602 4.045195 3.868754 1.429915 2.478519 1.391590 2.440762 0.000000 3.642707 2.528356 3.776048 4.619363 5.725636 2.470372 1.430132 2.443830 1.392010 2.858761 0.000000 5.049304 5.733966 2.895088 2.469499 2.482121 1.530280 2.595634 3.801009 4.333130 2.522197 3.894967 0.000000 5.745413 5.034342 1.454056 3.527126 5.143357 2.628900 1.537624 4.348123 3.795277 3.923954 2.507748 3.137477 0.000000 1.488435 1.486865 7.189320 7.041792 7.221999 4.669395 4.675191 2.304057 2.305010 3.669853 3.670719 6.094354 6.095012 0.000000 5.691400 6.406462 3.150584 1.274872 1.376184 2.526397 3.398549 4.521001 5.051066 3.318294 4.619306 1.539578 3.785438 6.695463 0.000000 2.834399 4.487674 5.197969 4.342999 3.541349 2.200682 3.473210 2.166147 3.434572 1.094265 3.952988 2.714516 4.823056 4.209520 3.383887 0.000000 4.490338 2.833994 4.045165 5.256749 6.632235 3.466114 2.198780 3.436972 2.166710 3.953099 1.094398 4.788848 2.681981 4.208898 5.447881 5.047292 0.000000 5.081424 6.147736 3.919433 3.351516 2.548418 2.170952 3.439367 4.017090 4.812352 2.647092 4.612984 1.104850 4.109496 6.302001 2.183121 2.432759 5.579786 0.000000 5.890252 6.280387 2.261338 2.723180 3.199042 2.176389 2.748347 4.572097 4.866632 3.408730 4.158164 1.103495 2.740947 6.828775 2.134477 3.720748 4.886371 1.797395 0.000000 6.155403 5.413164 2.039892 4.399898 5.799156 3.134356 2.170737 4.797055 4.238736 4.381597 2.997901 3.548128 1.108046 6.509880 4.481988 5.242750 3.079740 4.351099 2.941391 0.000000 6.102618 4.985336 2.116987 4.085213 5.939360 3.461427 2.153436 4.772984 3.938138 4.612682 2.558629 4.136995 1.112080 6.199158 4.580298 5.593691 2.299737 5.143896 3.812917 1.783315 0.000000 2.119835 2.118616 8.035225 8.036033 8.122841 5.479260 5.483687 3.118380 3.119080 4.444221 4.444310 6.890538 6.871860 1.100718 7.619512 4.897582 4.896600 7.000313 7.587606 7.155147 6.987448 0.000000 2.123296 2.123050 7.612596 7.189724 7.397275 5.201942 5.209134 2.933752 2.935262 4.209791 4.211634 6.579721 6.603377 1.106517 6.949242 4.686788 4.686481 6.844959 7.376617 7.157066 6.614085 1.842037 0.000000 6.462725 6.246950 1.010569 1.755853 3.787744 2.962381 2.677086 5.081388 4.920103 4.283868 3.887538 2.671898 2.048613 7.045054 2.458618 4.898566 4.275389 3.749197 2.348940 2.891518 2.577951 7.972250 7.346214 0.000000 5.943004 7.341766 5.124038 3.231118 1.017771 3.697935 4.974139 5.123863 6.095560 3.816530 6.059409 2.653919 5.647361 7.229827 2.100463 3.236163 7.041138 2.276711 3.439444 6.178367 6.530128 8.044114 7.476139 4.536607 0.000000 6.726250 7.823100 5.046092 2.532114 1.020544 4.357741 5.340219 5.841584 6.594530 4.686879 6.403298 3.419732 5.798499 7.823591 2.070608 4.368353 7.257501 3.567564 4.057510 6.542601 6.488857 8.770607 7.873356 4.216053 1.758809 0.000000 1.0496560 0.3830326 0.3036530 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 32733 LenC2= 5803 LenP2D= 19855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.00D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -742.108614150401 -742.085931908539 0.022682241863 -742.294307792574 -0.208375884035 -742.289075930809 0.005231861764 -742.361072847102 -0.071996916293 -742.369329176316 -0.008256329214 -742.369795924711 -0.000466748395 -742.369903032618 -0.000107107907 -742.369912628337 -0.000009595719 -742.369929410705 -0.000016782368 -742.369929584383 -0.000000173678 -742.369929680803 -0.000000096421 -742.369929738199 -0.000000057396 -742.369929748786 -0.000000010587 -742.369929749622 -0.000000000836 -742.369929749665 -0.000000000043 -742.369929749664 0.000000000001 -742.369929750 17 7.397299275353e+02 -3.734573038626e+03 1.253833318720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.16916687e-01 -1.46819990e+00 5.39533056e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003761873 -0.016139820 0.005979609 0.013271016 0.007205713 -0.007849576 -0.026938979 0.002419989 -0.006803365 -0.017742125 0.035745212 -0.056605004 0.004563788 0.006497353 0.000121213 0.000134591 -0.007577026 0.008854157 0.010069380 0.010512526 -0.009037460 0.004985049 0.017221231 -0.009880738 -0.009248488 -0.014835204 0.010609816 -0.005095817 0.004151939 -0.000786627 -0.005629015 0.002917965 -0.000548304 -0.012752879 0.017231385 0.021860793 0.001182793 0.012451470 0.003593353 0.005796145 -0.002966386 -0.000725640 0.002086840 -0.040069498 0.045943116 -0.001661737 -0.004076037 0.003039173 0.001076551 0.003510587 -0.002123984 0.001087383 -0.007153223 -0.004216651 0.004029693 -0.014031802 -0.007094994 0.005059479 -0.000608709 -0.004766152 0.009240053 0.000912194 0.000802047 0.006686096 -0.003851892 -0.001730690 0.007174330 -0.003179999 -0.000188036 -0.001232181 -0.001606205 0.006786641 0.006003842 -0.004006468 0.013679720 -0.005907682 -0.000675297 -0.008912417 0.056605004 0.013157360 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -742.384575106499 -742.384641404476 -0.000066297977 -742.384641602040 -0.000000197564 -742.384629793381 0.000011808658 -742.384627730147 0.000002063234 -742.384630446140 -0.000002715992 -742.384630405169 0.000000040971 -742.384630462370 -0.000000057201 -742.384630465497 -0.000000003127 -742.384630465564 -0.000000000067 -742.384630465576 -0.000000000011 -742.384630465565 0.000000000011 -742.384630466 12 7.389987046607e+02 -3.708044353755e+03 1.241006449131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -18.814255 -18.813728 -18.754568 -18.725708 -14.043839 -10.025643 -10.020844 -9.972270 -9.971953 -9.937857 -9.928835 -9.921106 -9.919895 -9.919330 -9.915880 -1.031298 -0.965650 -0.947728 -0.897679 -0.848353 -0.795415 -0.725451 -0.703989 -0.665636 -0.632395 -0.596595 -0.571135 -0.552963 -0.545257 -0.510012 -0.474707 -0.470301 -0.466500 -0.445306 -0.438077 -0.415297 -0.405786 -0.401662 -0.391096 -0.378955 -0.369616 -0.356576 -0.354107 -0.345539 -0.329160 -0.326433 -0.313872 -0.310981 -0.273901 -0.258732 -0.250089 -0.231223 -0.216078 -0.198469 -0.182598 -0.047380 -0.044510 -0.026505 0.023625 0.034163 0.048142 0.066312 0.080417 0.090955 0.096905 0.101313 0.118708 0.123505 0.129907 0.133384 0.152092 0.155102 0.169748 0.173767 0.176029 0.185086 0.200758 0.210983 0.220751 0.232161 0.234255 0.242527 0.252137 0.271767 0.278005 0.284578 0.290511 0.295096 0.306286 0.326110 0.339315 0.340906 0.346577 0.354002 0.370706 0.383071 0.386079 0.391521 0.398687 0.407749 0.412234 0.418801 0.432596 0.452755 0.460105 0.468342 0.478097 0.485988 0.493638 0.510914 0.524563 0.552083 0.564391 0.590884 0.621938 0.626707 0.675693 0.699483 0.710875 0.735281 0.747828 0.755908 0.778807 0.804067 0.807492 0.814386 0.822561 0.837467 0.842960 0.880363 0.894776 0.924186 0.943576 0.962161 0.979766 0.984691 1.005160 1.011017 1.036029 1.058390 1.073614 1.099055 1.110449 1.135689 1.139798 1.156256 1.167212 1.198084 1.278172 1.300112 1.333861 1.379153 1.393590 1.665034 1.730423 1.752540 1.760251 22.262377 22.440931 22.456587 22.527275 22.568283 22.597363 22.635740 22.684625 22.701658 22.786640 31.423791 41.518546 41.537911 41.544999 41.555168 29.116457 29.116434 29.117578 29.118016 22.045870 15.958914 15.959635 15.953577 15.953627 15.959163 15.956077 15.955484 15.954938 15.954075 15.954004 2.305421 2.474370 2.815229 2.510941 2.155049 1.572069 1.621222 1.671546 1.661896 1.745034 1.802096 1.620101 1.677425 1.753618 1.425334 1.399779 1.734238 1.263956 1.540794 1.434940 1.448651 1.280256 1.757823 1.497816 1.235721 2.043318 1.426303 1.287874 1.727231 1.789877 2.119606 1.740126 2.212758 1.593199 2.055624 2.030560 1.876650 1.982964 2.159609 1.974480 1.956416 1.548101 1.913228 2.137948 1.331517 2.385885 2.039459 1.580408 1.686286 1.330014 1.548239 1.493674 1.399070 1.350639 1.569573 1.495874 1.416194 1.517829 1.578068 1.666061 1.598392 2.234940 1.410694 1.326128 1.869453 1.147189 1.691035 1.585462 1.468596 1.720749 1.856834 1.412604 1.470383 1.737254 1.610078 1.927664 1.746407 1.806096 2.151481 1.921684 2.189658 2.171772 1.819661 1.793776 1.778320 2.092995 2.095713 2.543601 2.166217 2.155255 2.712417 2.066338 2.017934 1.799664 2.113713 1.988929 1.733930 2.883648 2.138761 3.580484 2.240160 2.332125 2.337798 2.389429 2.324049 2.510432 2.586263 2.535441 2.779511 2.714282 2.470245 2.630079 2.836479 2.610161 2.785457 3.069800 2.915017 2.886258 2.750425 2.897604 3.117669 2.760163 3.019506 2.861012 2.852246 2.633638 2.742232 2.715800 2.742070 2.848885 2.954173 3.060380 2.855658 2.999914 2.939526 2.830646 3.086377 2.944441 5.053898 5.130157 5.270600 5.447272 57.409608 57.400975 57.391375 57.412897 57.403127 57.394507 57.393701 57.398984 57.397834 57.386701 80.073399 105.846248 105.842834 105.839916 105.847186 7.389987046607D+02 PT3383.700S 2018-03-25T15:36:20.000+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 O O O O N C C C C C C C C C C H H H H H H H H H H H -0.254012 -0.249689 -0.454519 -0.257888 -0.606199 0.362521 0.294068 0.175747 0.172617 -0.499438 -0.507398 -0.751334 -0.456086 -0.217554 0.264666 0.252393 0.261334 0.224462 0.315779 0.231384 0.201503 0.239052 0.239129 0.377978 0.312379 0.329104 0.00000 -10.02564 -10.02084 -9.97227 -9.97195 -9.93786 -9.92884 -9.92111 -9.91989 -9.91933 -9.91588 -1.03130 -0.96565 -0.94773 -0.89768 -0.84835 -0.79541 -0.72545 -0.70399 -0.66564 -0.63239 -0.59659 -0.57113 -0.55296 -0.54526 -0.51001 -0.47471 -0.47030 -0.46650 -0.44531 -0.43808 -0.41530 -0.40579 -0.40166 -0.39110 -0.37896 -0.36962 -0.35658 -0.35411 -0.34554 -0.32916 -0.32643 -0.31387 -0.31098 -0.27390 -0.25873 -0.25009 -0.23122 -0.21608 -0.19847 -0.18260 -0.04738 -0.04451 -0.02651 0.02362 0.03416 0.04814 0.06631 0.08042 0.09095 0.09690 0.10131 0.11871 0.12351 0.12991 0.13338 0.15209 0.15510 0.16975 0.17377 0.17603 0.18509 0.20076 0.21098 0.22075 0.23216 0.23425 0.24253 0.25214 0.27177 0.27800 0.28458 0.29051 0.29510 0.30629 0.32611 0.33932 0.34091 0.34658 0.35400 0.37071 0.38307 0.38608 0.39152 0.39869 0.40775 0.41223 0.41880 0.43260 0.45276 0.46010 0.46834 0.47810 0.48599 0.49364 0.51091 0.52456 0.55208 0.56439 0.59088 0.62194 0.62671 0.67569 0.69948 0.71088 0.73528 0.74783 0.75591 0.77881 0.80407 0.80749 0.81439 0.82256 0.83747 0.84296 0.88036 0.89478 0.92419 0.94358 0.96216 0.97977 0.98469 1.00516 1.01102 1.03603 1.05839 1.07361 1.09905 1.11045 1.13569 1.13980 1.15626 1.16721 1.19808 1.27817 1.30011 1.33386 1.37915 1.39359 1.66503 1.73042 1.75254 1.76025 22.26238 22.44093 22.45659 22.52727 22.56828 22.59736 22.63574 22.68463 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5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85925 0.95392 0.91090 0.99122 1.17904 1.23389 0.20660 0.39711 0.40412 1.13242 0.85925 0.95434 0.91015 1.04822 1.05442 1.30129 0.28329 0.26156 0.45878 1.13230 0.85954 0.93939 0.90433 0.98768 1.19406 1.27152 0.29865 0.40183 0.47372 1.13248 0.85926 0.96657 0.86479 1.13681 1.19038 1.06204 0.41893 0.40315 0.26347 1.15914 0.83128 0.82971 0.71937 1.11004 1.00467 1.02421 0.42667 0.23640 0.25803 1.17437 0.81395 0.74647 0.44146 0.86982 0.88786 0.82141 -0.10263 -0.15716 0.11650 1.17440 0.81393 0.75117 0.45265 0.88849 0.88142 0.80486 -0.06230 -0.08038 0.09086 1.17437 0.81393 0.77080 0.31552 0.87713 0.81651 0.87476 -0.04059 0.05912 0.15756 1.17438 0.81392 0.77097 0.32363 0.75885 0.94834 0.85803 -0.00228 0.02648 0.14868 1.17431 0.81406 0.74471 0.54814 0.88912 0.91044 0.84189 0.14434 0.18558 0.25051 1.17430 0.81406 0.74360 0.56025 0.89765 0.90302 0.84028 0.12504 0.21108 0.23956 1.17420 0.81414 0.71927 0.75064 0.86984 0.95740 0.87689 0.12194 0.29858 0.15570 1.17437 0.81418 0.73871 0.64140 0.73525 0.90159 0.96114 0.09004 0.15643 0.22803 1.17462 0.81398 0.77718 0.61927 0.85947 0.72302 0.90907 0.09382 0.07095 0.16170 1.17463 0.81407 0.79548 0.24351 0.77285 0.81600 0.85690 0.13212 0.03353 0.06629 0.51282 0.24104 0.51070 0.23307 0.51435 0.27560 0.49909 0.19142 0.51386 0.25692 0.51641 0.28432 0.51470 0.24421 0.51424 0.25282 0.45520 0.17064 0.49230 0.18551 0.48627 0.17452 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C C C H H H H H H H H H H H -0.268462 -0.263708 -0.462996 -0.297866 -0.599529 0.387957 0.284888 0.180885 0.179008 -0.503099 -0.508839 -0.738595 -0.441135 -0.203079 0.294599 0.246137 0.256224 0.210055 0.309492 0.229212 0.199267 0.241093 0.232936 0.374157 0.322185 0.339212 0.00000 3.43582687e-01 -1.78850319e+00 8.24202934e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8733 -4.5459 2.0949 5.0810 -82.3409 -84.0105 -87.2641 14.9906 -10.5912 -0.8695 2.1976 0.5280 -2.7256 14.9906 -10.5912 -0.8695 81.4163 -54.9940 2.0298 13.6900 -104.7566 20.8039 12.5831 -14.2810 -1.7558 10.3495 -2805.8592 -1145.7005 -319.7907 276.4587 3.2665 336.9576 96.7278 28.1493 87.1518 -646.0076 -567.8066 -217.5564 59.8869 -25.6873 63.8790 0 -742.3846305 3.794E-9 9.096E-6 1.6338518,0.3925604,-2.0264122,11.1451441,-7.8743218,-0.6464441 C01 [X(C10H11N1O4)] 0.3435827 -1.7885032 0.8242029 @ 0.000008770 0.000033540 0.000023016 -0.000011035 0.000018059 0.000036944 -0.000011250 -0.000009124 -0.000005399 0.000005322 -0.000002358 0.000010853 0.000000296 -0.000000856 -0.000000189 -0.000004248 0.000007385 -0.000002876 -0.000004277 -0.000001610 0.000004070 -0.000005298 -0.000003290 -0.000009283 0.000006479 -0.000008480 -0.000012684 0.000006631 -0.000006908 0.000001495 0.000005718 -0.000001173 -0.000004066 0.000007558 0.000006518 0.000008760 0.000009134 0.000001825 0.000000559 -0.000011704 -0.000023366 -0.000015198 -0.000010879 -0.000003059 -0.000018118 -0.000000452 0.000001160 0.000001389 -0.000000307 -0.000000293 -0.000001095 0.000000392 0.000000560 -0.000002548 -0.000001592 0.000001260 -0.000001952 0.000002346 0.000001078 -0.000003411 0.000000909 -0.000003249 -0.000003215 -0.000001285 -0.000002532 -0.000004708 0.000007853 -0.000006351 -0.000001132 0.000000191 0.000000473 -0.000004051 0.000000804 0.000002136 0.000001475 -0.000000074 -0.000001347 0.000001364 198.11129999999991 AuxInfo=1/0/N:10,11,12,13,14,6,7,8,9,15,5,3,4,1,2/CRV:1.3,2.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26OOOO1NC3C3C3C3C3C3CCCC3HHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s6s8;s7s9;s6;s3s7;s1s2;s4s5s12;s10;s11;s12;s12;s13;s13;s14;s14;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000278281 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:10,11,12,13,14,6,7,8,9,15,5,3,4,1,2/CRV:1.3,2.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26OOOO1NC3C3C3C3C3C3CCCC3HHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s6s8;s7s9;s6;s3s7;s1s2;s4s5s12;s10;s11;s12;s12;s13;s13;s14;s14;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20807.inp" -scrdir="/scratch/" chk=000278281-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 000278281 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000143 0.000045 0.079769 0.030174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.027822e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 985.6545714035 172 404 172 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.11129999999991 AuxInfo=1/0/N:10,11,12,13,14,6,7,8,9,15,5,3,4,1,2/CRV:1.3,2.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26OOOO1NC3C3C3C3C3C3CCCC3HHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s6s8;s7s9;s6;s3s7;s1s2;s4s5s12;s10;s11;s12;s12;s13;s13;s14;s14;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.400993 0.000000 6.660605 6.266606 0.000000 6.253148 6.576759 2.700598 0.000000 6.065427 7.192211 4.500368 2.308106 0.000000 3.786096 4.210539 3.092035 3.089067 3.509157 0.000000 4.219822 3.788293 2.557484 3.470752 4.606937 1.426487 0.000000 1.419559 2.322295 5.243839 5.025307 5.119139 2.424358 2.814578 0.000000 2.324471 1.419703 4.950111 5.261959 5.913525 2.804911 2.427419 1.408899 0.000000 2.528522 3.639288 4.505602 4.045195 3.868753 1.429915 2.478519 1.391591 2.440762 0.000000 3.642707 2.528356 3.776049 4.619363 5.725636 2.470372 1.430132 2.443830 1.392009 2.858761 0.000000 5.049305 5.733966 2.895088 2.469499 2.482120 1.530281 2.595634 3.801010 4.333130 2.522198 3.894967 0.000000 5.745414 5.034342 1.454056 3.527126 5.143357 2.628900 1.537624 4.348122 3.795277 3.923954 2.507748 3.137477 0.000000 1.488435 1.486865 7.189320 7.041791 7.221998 4.669394 4.675191 2.304057 2.305010 3.669853 3.670718 6.094354 6.095011 0.000000 5.691401 6.406462 3.150584 1.274872 1.376185 2.526397 3.398548 4.521000 5.051065 3.318293 4.619306 1.539577 3.785438 6.695463 0.000000 2.834400 4.487674 5.197969 4.342999 3.541348 2.200682 3.473210 2.166147 3.434572 1.094265 3.952988 2.714516 4.823056 4.209520 3.383887 0.000000 4.490339 2.833995 4.045165 5.256749 6.632235 3.466114 2.198780 3.436972 2.166710 3.953099 1.094398 4.788848 2.681981 4.208898 5.447881 5.047293 0.000000 5.081424 6.147737 3.919433 3.351516 2.548418 2.170952 3.439367 4.017090 4.812352 2.647092 4.612984 1.104850 4.109496 6.302001 2.183121 2.432759 5.579787 0.000000 5.890253 6.280387 2.261339 2.723180 3.199042 2.176389 2.748347 4.572097 4.866632 3.408730 4.158165 1.103495 2.740947 6.828775 2.134477 3.720748 4.886371 1.797395 0.000000 6.155404 5.413164 2.039892 4.399898 5.799156 3.134357 2.170737 4.797055 4.238736 4.381598 2.997902 3.548128 1.108046 6.509880 4.481988 5.242750 3.079740 4.351099 2.941392 0.000000 6.102619 4.985336 2.116987 4.085213 5.939360 3.461427 2.153436 4.772983 3.938137 4.612683 2.558629 4.136995 1.112080 6.199158 4.580298 5.593691 2.299737 5.143896 3.812917 1.783314 0.000000 2.119834 2.118616 8.035224 8.036032 8.122840 5.479260 5.483687 3.118380 3.119080 4.444221 4.444309 6.890538 6.871859 1.100718 7.619512 4.897582 4.896600 7.000313 7.587606 7.155147 6.987447 0.000000 2.123296 2.123050 7.612596 7.189725 7.397275 5.201942 5.209135 2.933752 2.935262 4.209792 4.211634 6.579722 6.603377 1.106517 6.949242 4.686789 4.686482 6.844959 7.376617 7.157066 6.614086 1.842037 0.000000 6.462725 6.246950 1.010569 1.755853 3.787744 2.962381 2.677086 5.081387 4.920102 4.283868 3.887538 2.671898 2.048612 7.045053 2.458618 4.898565 4.275389 3.749197 2.348940 2.891517 2.577951 7.972250 7.346214 0.000000 5.943004 7.341766 5.124038 3.231118 1.017770 3.697934 4.974139 5.123862 6.095559 3.816529 6.059408 2.653919 5.647360 7.229827 2.100462 3.236163 7.041138 2.276711 3.439443 6.178367 6.530128 8.044114 7.476139 4.536606 0.000000 6.726250 7.823100 5.046091 2.532114 1.020544 4.357741 5.340219 5.841584 6.594529 4.686879 6.403298 3.419731 5.798498 7.823590 2.070608 4.368352 7.257501 3.567564 4.057510 6.542600 6.488857 8.770607 7.873357 4.216053 1.758809 0.000000 C10H11NO4 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 0 198.11129999999991 AuxInfo=1/0/N:10,11,12,13,14,6,7,8,9,15,5,3,4,1,2/CRV:1.3,2.3,6.3,7.3,8.3,9.3,10.3,13.1/rA:26OOOO1NC3C3C3C3C3C3CCCC3HHHHHHHHHHH/rB:;;;;;s6;s1;s2s8;s6s8;s7s9;s6;s3s7;s1s2;s4s5s12;s10;s11;s12;s12;s13;s13;s14;s14;s3;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0496559 0.3830326 0.3036530 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= 6328 NPrTT= 32733 LenC2= 5803 LenP2D= 19855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.00D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 169 169 169 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -742.136927112781 -742.070252269526 0.066674843254 -742.295270960351 -0.225018690825 -742.274717159705 0.020553800646 -742.365213686798 -0.090496527093 -742.384048786210 -0.018835099411 -742.384585642821 -0.000536856611 -742.384702848113 -0.000117205292 -742.384723318719 -0.000020470606 -742.384621049849 0.000102268869 -742.384621284186 -0.000000234336 -742.384621446778 -0.000000162592 -742.384621527155 -0.000000080377 -742.384621545550 -0.000000018395 -742.384621547084 -0.000000001534 -742.384621547174 -0.000000000090 -742.384621547187 -0.000000000014 -742.384621547173 0.000000000014 -742.384621547 18 7.389986929284e+02 -3.708044436909e+03 1.241006551030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281453. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.94D-15 1.23D-09 XBig12= 3.05D+02 9.54D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.94D-15 1.23D-09 XBig12= 1.12D+02 1.74D+00. 78 vectors produced by pass 2 Test12= 7.94D-15 1.23D-09 XBig12= 6.87D-01 8.88D-02. 78 vectors produced by pass 3 Test12= 7.94D-15 1.23D-09 XBig12= 5.94D-04 2.34D-03. 59 vectors produced by pass 4 Test12= 7.94D-15 1.23D-09 XBig12= 8.51D-08 2.70D-05. 9 vectors produced by pass 5 Test12= 7.94D-15 1.23D-09 XBig12= 7.16D-12 3.25D-07. 2 vectors produced by pass 6 Test12= 7.94D-15 1.23D-09 XBig12= 1.60D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 382 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.137 2.266 135.570 -8.161 7.718 79.339 288.502 12.234 275.412 -21.788 36.488 140.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1179.100S 2018-03-25T15:41:30.000+02:00 -18.81425 -18.81373 -18.75456 -18.72571 -14.04384 -10.02564 -10.02084 -9.97227 -9.97195 -9.93786 -9.92883 -9.92111 -9.91990 -9.91933 -9.91589 -1.03130 -0.96565 -0.94773 -0.89768 -0.84835 -0.79541 -0.72545 -0.70399 -0.66564 -0.63239 -0.59659 -0.57113 -0.55296 -0.54526 -0.51001 -0.47471 -0.47030 -0.46650 -0.44531 -0.43808 -0.41530 -0.40579 -0.40166 -0.39109 -0.37896 -0.36961 -0.35658 -0.35411 -0.34554 -0.32916 -0.32643 -0.31387 -0.31098 -0.27390 -0.25873 -0.25009 -0.23122 -0.21607 -0.19847 -0.18259 -0.04738 -0.04450 -0.02651 0.02363 0.03417 0.04815 0.06630 0.08042 0.09095 0.09690 0.10132 0.11871 0.12350 0.12992 0.13337 0.15209 0.15511 0.16976 0.17377 0.17603 0.18509 0.20077 0.21099 0.22075 0.23217 0.23426 0.24253 0.25219 0.27182 0.27803 0.28456 0.29053 0.29505 0.30629 0.32611 0.33929 0.34093 0.34655 0.35402 0.37068 0.38309 0.38611 0.39152 0.39867 0.40773 0.41223 0.41877 0.43261 0.45277 0.46010 0.46835 0.47809 0.48599 0.49365 0.51092 0.52457 0.55207 0.56440 0.59085 0.62194 0.62676 0.67570 0.69948 0.71089 0.73530 0.74784 0.75591 0.77882 0.80406 0.80748 0.81438 0.82257 0.83746 0.84296 0.88036 0.89478 0.92419 0.94356 0.96215 0.97976 0.98469 1.00516 1.01104 1.03603 1.05838 1.07362 1.09904 1.11045 1.13569 1.13980 1.15621 1.16719 1.19807 1.27819 1.30010 1.33386 1.37916 1.39360 1.66505 1.73043 1.75256 1.76029 22.26238 22.44094 22.45659 22.52728 22.56828 22.59736 22.63574 22.68463 22.70166 22.78664 31.42379 41.51855 41.53792 41.54500 41.55517 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C C C H H H H H H H H H H H -0.268495 -0.263711 -0.462996 -0.297904 -0.599600 0.388017 0.284834 0.180891 0.178954 -0.502980 -0.508882 -0.738739 -0.441089 -0.203048 0.294762 0.246100 0.256253 0.210066 0.309528 0.229205 0.199269 0.241099 0.232909 0.374146 0.322186 0.339224 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 O O O O N C C C C C C C C C C -0.268495 -0.263711 -0.088850 -0.297904 0.061810 0.388017 0.284834 0.180891 0.178954 -0.256880 -0.252629 -0.219145 -0.012614 0.270961 0.294762 0.00000 -6.04944414e-01 -1.86404710e+00 -3.94242540e-01 1.66136843e+02 2.26582225e+00 1.35570388e+02 -8.16082505e+00 7.71792157e+00 7.93392022e+01 -7.2539 -2.3874 -0.0003 0.0004 0.0008 4.7947 30.8227 55.9095 83.1759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.7709 55.8963 83.1584 86.3725 130.3358 174.3643 189.8484 235.9311 266.4628 274.2262 320.7620 360.5281 398.8454 416.6650 431.2669 475.7356 520.3300 537.0821 598.6305 624.1538 662.1585 675.7686 698.3562 711.2173 727.5130 774.4861 796.4732 811.8087 836.6955 842.2612 865.2149 884.2204 938.7159 972.0403 982.3410 996.2306 1034.3087 1062.8792 1070.3472 1125.2472 1142.5312 1157.4288 1181.1498 1219.0132 1238.3538 1262.7357 1299.1181 1336.2340 1360.0537 1365.2329 1402.6650 1409.3363 1423.5688 1444.2870 1466.5313 1475.4190 1486.8773 1585.8272 1623.5643 1625.0921 1636.2436 2933.2270 2998.8298 2999.3513 3005.2579 3073.1772 3108.6183 3154.0495 3157.5184 3192.4012 3519.2408 3674.1075 4.1281 4.2288 2.4726 6.4050 3.6965 6.4900 8.2027 6.1670 4.7397 4.5420 6.8997 6.3765 3.0501 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