Gaussian 09 GINC-KIMIK2030 CBGUSER 000020887 EM64L-G09RevD.01 26-Apr-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 176.13049999999993 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,6,7,4,5,8,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:11.3,14.1/rA:36O1NNCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s2s3;s6;s7;s9;s10;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21378.inp" -scrdir="/scratch/" chk=000020887.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 000020887 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 4 6 8 5 7 8 5 15 16 17 18 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 31 32 33 34 35 36 1.2245 1.448 1.4465 1.4062 1.448 1.4465 1.406 1.5221 1.0942 1.0944 1.0941 1.0943 1.5276 1.095 1.0959 1.5278 1.0951 1.0958 1.5292 1.0973 1.0971 1.5292 1.0973 1.0971 1.5205 1.0962 1.0962 1.5205 1.0963 1.0961 1.0946 1.0947 1.0947 1.0945 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 6 5 5 7 2 2 2 5 5 15 3 3 3 4 4 17 2 2 2 9 9 19 3 3 3 10 10 21 1 1 2 6 6 6 11 11 23 7 7 7 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 11 11 11 31 31 32 12 12 12 34 34 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 8 8 7 8 8 5 15 16 15 16 16 4 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 2 3 3 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 121.9395 112.0957 125.8924 121.9348 112.1049 125.8968 104.5201 109.9471 109.1291 112.015 111.589 109.5089 104.5136 109.9559 109.1256 112.0039 111.5979 109.5122 110.3254 108.9065 108.0644 111.7006 109.4072 108.3452 110.3186 108.9141 108.0706 111.6981 109.3937 108.3549 126.7788 126.7882 106.433 111.1831 109.8884 109.7391 109.6928 109.6092 106.6208 111.1774 109.8853 109.7328 109.7014 109.6207 106.6159 111.5062 109.8456 109.8398 109.0813 109.2252 107.241 111.5032 109.8447 109.8384 109.0795 109.2277 107.246 110.2586 111.005 110.9843 108.0897 108.0842 108.3135 110.259 111.0068 110.9856 108.0775 108.0922 108.314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 6 8 8 8 4 4 4 8 8 8 4 4 6 6 7 7 7 8 8 8 5 5 5 8 8 8 5 5 7 7 2 2 2 15 15 15 16 16 16 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 15 16 5 15 16 9 19 20 9 19 20 1 3 1 3 4 17 18 4 17 18 10 21 22 10 21 22 1 2 1 2 3 17 18 3 17 18 3 17 18 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 178.0339 57.6411 -62.4854 -4.8911 -125.2839 114.5897 88.0587 -34.8747 -152.3684 -88.5954 148.4711 30.9774 -177.9279 2.0158 -0.992 178.9518 177.8648 57.4844 -62.6493 -4.8725 -125.2529 114.6134 88.2713 -34.6595 -152.1724 -88.5976 148.4715 30.9587 -178.0703 1.986 -0.9381 179.1182 5.6687 124.6717 -112.1373 124.671 -116.326 6.865 -112.1408 6.8622 130.0532 179.1303 57.4947 -59.4402 -59.5839 178.7805 61.8456 60.3735 -61.2621 -178.197 179.13 57.4894 -59.434 -59.581 178.7784 61.855 60.378 -61.2626 -178.186 178.5473 57.498 -60.2259 -59.7031 179.2476 61.5237 57.0419 -64.0073 178.2687 178.5473 57.5029 -60.2257 -59.7048 179.2508 61.5222 57.0459 -63.9985 178.2728 179.9176 -60.3296 60.1851 -58.5884 61.1643 -178.3209 58.3337 178.0864 -61.3988 179.9362 -60.3249 60.1926 -58.5741 61.1648 -178.3177 58.3544 178.0932 -61.3892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40830 LenC2= 7283 LenP2D= 23582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.31D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00145 0.00277 0.00366 0.00380 0.00399 0.00473 0.00495 0.00748 0.01077 0.01362 0.01442 0.02789 0.03554 0.03568 0.03630 0.03643 0.04086 0.04124 0.04481 0.04827 0.04873 0.04879 0.04886 0.04923 0.05456 0.05548 0.05550 0.05582 0.05616 0.05639 0.05864 0.06255 0.08101 0.08141 0.08183 0.08195 0.08343 0.08402 0.08426 0.09845 0.09960 0.10816 0.12098 0.12118 0.12234 0.12245 0.12872 0.13080 0.15920 0.16000 0.16000 0.16000 0.16016 0.16219 0.21600 0.21902 0.21908 0.21954 0.21998 0.22079 0.22387 0.23318 0.23760 0.24801 0.25002 0.28725 0.29501 0.29636 0.29722 0.29983 0.30319 0.32175 0.33986 0.34007 0.34007 0.34046 0.34086 0.34102 0.34112 0.34131 0.34144 0.34227 0.34232 0.34274 0.34278 0.34280 0.34283 0.34295 0.34305 0.34317 0.34337 0.34344 0.34452 0.35348 0.35474 0.38323 0.38707 0.40522 0.41958 0.43695 0.82429 RFO step: Lambda=-6.26887512D-09. 1 2 3 0.00845441 0.00002821 0.00000000 0.00001786 0.00000122 0.00000122 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 R32 R33 R34 R35 R36 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 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.39295 2.78507 2.76666 2.65621 2.78506 2.76665 2.65619 2.94519 2.08816 2.09894 2.08816 2.09893 2.92844 2.09603 2.08952 2.92843 2.09603 2.08952 2.92088 2.09284 2.09688 2.92088 2.09284 2.09688 2.91729 2.09708 2.09527 2.91729 2.09708 2.09527 2.08916 2.09117 2.09026 2.08916 2.09116 2.09026 2.16210 1.94165 2.12741 2.16213 1.94167 2.12744 1.78597 1.94727 1.94675 1.95650 1.93641 1.89064 1.78597 1.94728 1.94675 1.95650 1.93641 1.89064 1.99943 1.90145 1.85613 1.91466 1.90689 1.88118 1.99941 1.90146 1.85614 1.91466 1.90690 1.88118 2.20651 2.20651 1.87016 1.95158 1.89880 1.92366 1.91486 1.90437 1.86873 1.95159 1.89879 1.92365 1.91486 1.90438 1.86872 1.96855 1.90833 1.90375 1.91159 1.91190 1.85632 1.96856 1.90833 1.90375 1.91159 1.91190 1.85631 1.94552 1.93833 1.93567 1.88144 1.88166 1.87851 1.94552 1.93833 1.93567 1.88144 1.88166 1.87851 3.12933 1.03436 -1.08274 -0.34894 -2.44391 1.72218 1.15835 -0.99331 -3.01660 -1.61215 2.51938 0.49608 -2.99695 0.14460 -0.18428 2.95727 3.12912 1.03416 -1.08294 -0.34888 -2.44385 1.72224 1.15847 -0.99318 -3.01648 -1.61231 2.51922 0.49592 -2.99713 0.14450 -0.18421 2.95743 0.40161 2.49014 -1.67680 2.49013 -1.70452 0.41172 -1.67680 0.41173 2.52798 3.13908 1.02140 -1.02262 -0.99955 -3.11723 1.12193 1.05910 -1.05858 -3.10260 3.13911 1.02142 -1.02258 -0.99953 -3.11722 1.12196 1.05913 -1.05856 -3.10256 3.13982 1.00844 -1.01486 -1.03500 3.11681 1.09351 1.00725 -1.12413 3.13575 3.13986 1.00848 -1.01482 -1.03495 3.11686 1.09356 1.00730 -1.12408 3.13580 3.13392 -1.05094 1.03711 -1.01973 1.07860 -3.11653 1.01001 3.10834 -1.08679 3.13395 -1.05090 1.03715 -1.01969 1.07864 -3.11649 1.01005 3.10838 -1.08676 0.00001 0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00000 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 0.00000 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 0.00001 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 0.00000 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 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0.00001 0.00005 0.00002 -0.00004 0.00007 -0.00013 -0.00026 0.00029 0.00040 -0.00029 -0.00002 -0.00011 -0.00026 0.00028 0.00040 -0.00030 -0.00002 -0.00002 -0.00002 0.00004 0.00009 -0.00035 0.00010 -0.00009 0.00017 0.00007 0.00009 -0.00035 0.00011 -0.00009 0.00017 0.00007 -0.00006 0.00016 -0.00010 0.00004 -0.00005 0.00002 -0.00006 0.00016 -0.00011 0.00004 -0.00005 0.00002 0.00000 0.00003 -0.00011 -0.00001 0.00006 0.00003 0.00000 0.00003 -0.00011 -0.00001 0.00006 0.00003 0.00085 0.00090 0.00077 -0.00096 -0.00091 -0.00104 0.00504 0.00480 0.00480 0.00700 0.00676 0.00675 0.00033 0.00038 -0.00138 -0.00133 0.00099 0.00104 0.00090 -0.00097 -0.00093 -0.00106 0.00493 0.00468 0.00468 0.00705 0.00681 0.00681 0.00046 0.00041 -0.00140 -0.00145 0.00113 0.00108 0.00116 0.00108 0.00103 0.00112 0.00116 0.00111 0.00119 -0.00052 -0.00023 -0.00016 -0.00064 -0.00035 -0.00028 -0.00059 -0.00030 -0.00024 -0.00052 -0.00023 -0.00017 -0.00064 -0.00034 -0.00028 -0.00060 -0.00031 -0.00025 0.00276 0.00263 0.00258 0.00231 0.00219 0.00213 0.00245 0.00232 0.00227 0.00271 0.00259 0.00254 0.00227 0.00214 0.00209 0.00240 0.00227 0.00222 0.00050 0.00051 0.00050 0.00070 0.00070 0.00070 0.00071 0.00072 0.00071 0.00051 0.00051 0.00050 0.00070 0.00071 0.00070 0.00072 0.00073 0.00072 2.39297 2.78510 2.76674 2.65624 2.78509 2.76674 2.65622 2.94519 2.08814 2.09896 2.08814 2.09896 2.92845 2.09596 2.08952 2.92845 2.09596 2.08952 2.92089 2.09283 2.09687 2.92089 2.09283 2.09687 2.91732 2.09706 2.09529 2.91732 2.09706 2.09529 2.08916 2.09115 2.09024 2.08916 2.09115 2.09024 2.16204 1.94148 2.12708 2.16205 1.94149 2.12709 1.78584 1.94729 1.94680 1.95652 1.93638 1.89071 1.78584 1.94729 1.94679 1.95652 1.93638 1.89071 1.99931 1.90120 1.85642 1.91506 1.90660 1.88116 1.99930 1.90121 1.85642 1.91506 1.90660 1.88116 2.20649 2.20649 1.87020 1.95168 1.89844 1.92376 1.91477 1.90455 1.86880 1.95168 1.89845 1.92376 1.91477 1.90455 1.86879 1.96849 1.90849 1.90365 1.91164 1.91185 1.85634 1.96850 1.90849 1.90365 1.91164 1.91185 1.85633 1.94552 1.93836 1.93556 1.88143 1.88172 1.87854 1.94552 1.93836 1.93556 1.88143 1.88172 1.87854 3.13018 1.03526 -1.08197 -0.34990 -2.44482 1.72113 1.16339 -0.98851 -3.01181 -1.60515 2.52613 0.50284 -2.99662 0.14498 -0.18566 2.95594 3.13012 1.03519 -1.08204 -0.34986 -2.44478 1.72118 1.16340 -0.98850 -3.01180 -1.60526 2.52603 0.50273 -2.99667 0.14491 -0.18560 2.95598 0.40274 2.49122 -1.67564 2.49122 -1.70349 0.41284 -1.67564 0.41284 2.52917 3.13856 1.02117 -1.02278 -1.00019 -3.11758 1.12166 1.05851 -1.05888 -3.10283 3.13859 1.02119 -1.02276 -1.00016 -3.11756 1.12168 1.05853 -1.05886 -3.10281 -3.14061 1.01107 -1.01228 -1.03268 3.11899 1.09564 1.00969 -1.12181 3.13802 -3.14061 1.01107 -1.01228 -1.03268 3.11900 1.09565 1.00970 -1.12181 3.13802 3.13442 -1.05043 1.03761 -1.01903 1.07931 -3.11584 1.01073 3.10907 -1.08608 3.13446 -1.05039 1.03765 -1.01899 1.07935 -3.11580 1.01076 3.10910 -1.08604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.033892 0.008462 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.468350e-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 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 4 6 8 5 7 8 5 15 16 17 18 9 19 20 10 21 22 11 23 24 12 25 26 13 27 28 14 29 30 31 32 33 34 35 36 1.2663 1.4738 1.4641 1.4056 1.4738 1.464 1.4056 1.5585 1.105 1.1107 1.105 1.1107 1.5497 1.1092 1.1057 1.5497 1.1092 1.1057 1.5457 1.1075 1.1096 1.5457 1.1075 1.1096 1.5438 1.1097 1.1088 1.5438 1.1097 1.1088 1.1055 1.1066 1.1061 1.1055 1.1066 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 4 4 6 5 5 7 2 2 2 5 5 15 3 3 3 4 4 17 2 2 2 9 9 19 3 3 3 10 10 21 1 1 2 6 6 6 11 11 23 7 7 7 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 11 11 11 31 31 32 12 12 12 34 34 35 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 6 8 8 7 8 8 5 15 16 15 16 16 4 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 2 3 3 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 123.8794 111.2481 121.8914 123.8807 111.2494 121.8935 102.3286 111.5706 111.5404 112.0991 110.948 108.3258 102.3286 111.5706 111.5404 112.099 110.9482 108.3256 114.5591 108.9452 106.3487 109.7019 109.2568 107.7834 114.5578 108.9459 106.349 109.7018 109.2573 107.7834 126.4237 126.424 107.1524 111.8175 108.7931 110.2175 109.7134 109.1126 107.0703 111.818 108.7929 110.2169 109.7137 109.1129 107.07 112.7898 109.3393 109.0769 109.5261 109.5438 106.3592 112.7899 109.3393 109.0771 109.5262 109.5438 106.359 111.47 111.0579 110.9057 107.7987 107.8113 107.6306 111.4699 111.058 110.9057 107.7987 107.8113 107.6306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 6 6 6 8 8 8 4 4 4 8 8 8 4 4 6 6 7 7 7 8 8 8 5 5 5 8 8 8 5 5 7 7 2 2 2 15 15 15 16 16 16 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 15 16 5 15 16 9 19 20 9 19 20 1 3 1 3 4 17 18 4 17 18 10 21 22 10 21 22 1 2 1 2 3 17 18 3 17 18 3 17 18 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 179.2974 59.2646 -62.0363 -19.9929 -140.0256 98.6734 66.3685 -56.9126 -172.8386 -92.3693 144.3496 28.4236 -171.7126 8.285 -10.5585 169.4391 179.2855 59.2528 -62.0478 -19.9896 -140.0223 98.677 66.3755 -56.9051 -172.8316 -92.3788 144.3406 28.414 -171.7229 8.2795 -10.5542 169.4481 23.0105 142.6742 -96.0736 142.6742 -97.6621 23.5901 -96.0735 23.5902 144.8424 179.8563 58.522 -58.5916 -57.2701 -178.6043 64.2821 60.6822 -60.652 -177.7656 179.8578 58.523 -58.5898 -57.2686 -178.6034 64.2838 60.6839 -60.6509 -177.7637 -180.1017 57.7793 -58.1474 -59.301 178.58 62.6533 57.711 -64.408 179.6653 -180.0992 57.7817 -58.1449 -59.2982 178.5827 62.6561 57.7138 -64.4053 179.6681 179.5601 -60.2144 59.422 -58.4261 61.7994 -178.5643 57.8695 178.0949 -62.2687 179.5623 -60.2123 59.4242 -58.4238 61.8015 -178.562 57.8715 178.0969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 176.13049999999993 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13241 0.85930 0.96686 0.83186 1.25973 1.04594 1.11561 0.42540 0.21659 0.40409 1.15907 0.83121 0.81145 0.66941 0.99815 0.93412 1.18779 0.16114 0.03201 0.39455 1.15907 0.83121 0.81145 0.66933 0.99858 0.93413 1.18743 0.16143 0.03194 0.39421 1.17423 0.81425 0.73519 0.60245 0.90204 0.81631 0.95496 0.10710 0.06853 0.21480 1.17423 0.81425 0.73521 0.60240 0.90197 0.81624 0.95512 0.10712 0.06848 0.21496 1.17427 0.81423 0.73454 0.62265 0.80138 0.95840 0.90048 0.04611 0.19479 0.13345 1.17427 0.81423 0.73454 0.62268 0.80151 0.95842 0.90028 0.04611 0.19465 0.13351 1.17443 0.81443 0.78942 0.09108 0.84321 0.87926 0.80349 0.14718 0.05703 0.16426 1.17427 0.81422 0.72917 0.58562 0.87331 0.91950 0.88374 0.04917 0.19311 0.13021 1.17427 0.81422 0.72917 0.58568 0.87322 0.91951 0.88372 0.04898 0.19320 0.13035 1.17425 0.81428 0.72530 0.59154 0.86929 0.92016 0.88823 0.06220 0.18894 0.11992 1.17425 0.81428 0.72530 0.59153 0.86928 0.92015 0.88823 0.06206 0.18891 0.12007 1.17422 0.81434 0.72668 0.67101 0.90379 0.92327 0.89570 0.18710 0.23057 0.17362 1.17422 0.81434 0.72668 0.67100 0.90372 0.92328 0.89578 0.18693 0.23059 0.17378 0.52166 0.25112 0.52281 0.25117 0.52167 0.25113 0.52284 0.25101 0.52015 0.27750 0.51469 0.24479 0.52011 0.27764 0.51475 0.24474 0.51594 0.24983 0.51958 0.29144 0.51595 0.24977 0.51956 0.29142 0.51971 0.28660 0.51869 0.27261 0.51967 0.28670 0.51871 0.27258 0.51617 0.26620 0.51579 0.27465 0.51515 0.26727 0.51619 0.26617 0.51580 0.27460 0.51513 0.26731 0.0026 -4.1301 -0.0078 4.1301 -81.2340 -88.7617 -86.5995 0.0020 3.3435 -0.0060 4.2977 -3.2300 -1.0678 0.0020 3.3435 -0.0060 0.0426 -16.2207 0.0459 0.0060 1.1709 0.0317 -0.0066 -1.4358 -0.0004 0.4904 -6209.3625 -638.8899 -331.1242 0.0800 101.9341 0.0251 -0.0439 32.7035 0.0429 -1107.4428 -1089.7761 -146.5060 0.0122 8.8841 -0.0113 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 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:13,14,11,12,9,10,6,7,4,5,8,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:11.3,14.1/rA:36O1NNCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s2s3;s6;s7;s9;s10;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.385979 0.000000 2.385968 2.262024 0.000000 3.597167 1.473796 2.362611 0.000000 3.597176 2.362617 1.473788 1.558526 0.000000 2.946793 1.464056 3.654910 2.592520 3.791475 0.000000 2.946817 3.654931 1.464050 3.791468 2.592524 4.978822 0.000000 1.266296 1.405608 1.405593 2.376829 2.376829 2.508705 2.508712 0.000000 3.760949 2.535916 4.442302 3.268683 4.571721 1.549661 5.754517 3.417117 0.000000 3.761082 4.442412 2.535892 4.571807 3.268728 5.754688 1.549661 3.417187 6.800096 0.000000 4.865120 3.888578 5.905921 4.689547 6.053403 2.563382 7.182417 4.758566 1.545665 8.158758 0.000000 4.865265 5.906024 3.888564 6.053462 4.689572 7.182574 2.563388 4.758638 8.158708 1.545664 9.506263 0.000000 5.985119 5.107349 6.930512 5.716394 7.067345 3.947988 8.169089 5.894020 2.573099 9.300182 1.543763 10.592277 0.000000 5.985281 6.930645 5.107326 7.067454 5.716446 8.169326 3.947992 5.894099 9.300225 2.573098 10.592397 1.543763 11.780941 0.000000 4.420672 2.142563 3.271822 1.105005 2.223924 2.919942 4.639477 3.247311 3.713275 5.164177 4.936934 6.683578 6.027107 7.526423 0.000000 4.122161 2.146577 2.935872 1.110709 2.213698 2.940213 4.310547 2.984748 3.055877 5.323325 4.501895 6.721083 5.264023 7.854404 1.796248 0.000000 4.420636 3.271830 2.142558 2.223924 1.105006 4.639449 2.919879 3.247293 5.164029 3.713233 6.683450 4.936852 7.526226 6.027061 2.843910 2.408512 0.000000 4.122241 2.935881 2.146569 2.213701 1.110708 4.310618 2.940298 2.984775 5.323307 3.056024 6.721112 4.502033 7.854377 5.264189 2.408517 3.073547 1.796246 0.000000 3.869591 2.104317 4.346211 2.862874 4.185325 1.109170 5.706394 3.338842 2.188753 6.297781 2.787361 7.785734 4.231477 8.636853 2.752385 3.301635 5.056003 4.497959 0.000000 2.530402 2.068196 3.931297 3.455826 4.391920 1.105724 5.060031 2.581204 2.180438 5.738538 2.806397 7.075884 4.242067 8.012933 3.835370 3.909015 5.319427 4.836551 1.789424 0.000000 3.869565 4.346184 2.104322 4.185256 2.862848 5.706308 1.109172 3.338815 6.297488 2.188752 7.785446 2.787356 8.636456 4.231487 5.055967 4.497809 2.752280 3.301703 6.442908 5.916141 0.000000 2.530397 3.931301 2.068195 4.391893 3.455820 5.059989 1.105724 2.581196 5.738320 2.180443 7.075662 2.806426 8.012636 4.242077 5.319436 4.836451 3.835303 3.909088 5.916176 4.948279 1.789425 0.000000 3.370433 2.781969 4.221395 3.589060 4.629456 2.175717 5.379429 3.223032 1.107485 6.575981 2.184132 7.814457 2.816715 9.061814 4.290922 3.287607 5.134625 5.507826 3.094957 2.504802 5.862250 5.205047 0.000000 4.460727 2.805737 4.589658 3.003462 4.412528 2.195724 5.970376 3.846778 1.109621 7.059191 2.177952 8.449863 2.795621 9.612292 3.353974 2.492064 4.828107 5.202821 2.559983 3.102569 6.363097 6.112058 1.783045 0.000000 3.370632 4.221566 2.781945 4.629607 3.589135 5.379709 2.175714 3.223145 6.576116 1.107485 7.814655 2.184135 9.061936 2.816697 5.134848 5.507917 4.290918 3.287765 5.862656 5.205372 3.094954 2.504798 6.426868 6.969280 0.000000 4.460835 4.589744 2.805686 4.412606 3.003492 5.970544 2.195715 3.846822 7.059199 1.109622 8.449934 2.177955 9.612269 2.795649 4.828249 5.202844 3.353926 2.492198 6.363397 6.112266 2.559983 3.102567 6.969152 7.180825 1.783042 0.000000 5.466844 4.160296 6.344496 4.829465 6.292731 2.784849 7.692753 5.233733 2.180970 8.538280 1.109726 9.958098 2.181718 10.945162 4.824198 4.731212 6.963624 6.827586 2.548030 3.135852 8.327700 7.701319 3.097624 2.535668 8.143648 8.718273 0.000000 4.636759 4.156129 6.093669 5.220023 6.454855 2.783309 7.255027 4.807243 2.176857 8.158957 1.108769 9.440433 2.181234 10.483317 5.524260 5.194004 7.183878 7.074254 3.100618 2.569301 7.959453 7.014887 2.527270 3.090904 7.703633 8.559829 1.775945 0.000000 5.466965 6.344563 4.160296 6.292741 4.829463 7.692840 2.784876 5.233790 8.538144 2.180970 9.957998 1.109726 10.944926 2.181719 6.963686 6.827502 4.824083 4.731317 8.327908 7.701479 2.548048 3.135916 8.143370 8.718108 3.097626 2.535654 10.443833 9.981774 0.000000 4.636912 6.093776 4.156120 6.454904 5.220041 7.255175 2.783299 4.807320 8.158888 2.176858 9.440403 1.108770 10.483165 2.181233 7.183999 7.074203 5.524163 5.194138 7.959726 7.015108 3.100577 2.569315 7.703416 8.559736 2.527294 3.090909 9.981840 9.273670 1.775943 0.000000 6.832463 6.033394 7.934533 6.701215 8.082308 4.761784 9.165685 6.830898 3.536800 10.247985 2.203349 11.540646 1.105533 12.691258 6.930043 6.302896 8.583662 8.820716 4.911982 4.928738 9.678822 8.973059 3.828927 3.814343 9.940739 10.574467 2.530766 2.527057 11.940679 11.401172 0.000000 6.486952 5.287531 7.070783 5.611911 7.009852 4.278719 8.367511 6.195337 2.843784 9.534223 2.198955 10.861484 1.106597 12.070662 5.850897 5.003585 7.345696 7.815232 4.463569 4.812622 8.730961 8.328346 3.188583 2.613053 9.391534 9.744875 2.546806 3.108352 11.130858 10.840680 1.787365 0.000000 5.794828 5.278306 6.838427 5.946830 7.149734 4.273004 7.957671 5.831120 2.835046 9.187614 2.196666 10.379615 1.106119 11.644841 6.437864 5.438841 7.548767 8.026413 4.798750 4.458249 8.371080 7.687565 2.627460 3.151570 9.004511 9.596011 3.107349 2.547136 10.689050 10.182177 1.787121 1.785923 0.000000 6.832639 7.934663 6.033375 8.082396 6.701249 9.165914 4.761788 6.830983 10.248000 3.536798 11.540738 2.203347 12.691215 1.105533 8.583837 8.820711 6.929964 6.303046 9.679211 8.973362 4.911980 4.928761 9.940586 10.574452 3.828925 3.814355 11.940891 11.401306 2.530750 2.527067 13.604676 12.998453 12.495418 0.000000 6.487085 7.070888 5.287493 7.009950 5.611954 8.367727 4.278725 6.195391 9.534262 2.843769 10.861605 2.198955 12.070669 1.106597 7.345876 7.815265 5.850862 5.003728 8.731339 8.328612 4.463604 4.812633 9.391411 9.744899 3.188527 2.613066 11.131097 10.840831 2.546822 3.108352 12.998510 12.279741 12.009386 1.787364 0.000000 5.795015 6.838611 5.278292 7.149910 5.946928 7.957993 4.273006 5.831226 9.187759 2.835065 10.379851 2.196666 11.644969 1.106119 7.549050 8.026510 6.437869 5.439057 8.371577 7.687939 4.798757 4.458235 9.004481 9.596142 2.627462 3.151637 10.689406 10.182442 3.107350 2.547123 12.495595 12.009508 11.552191 1.787121 1.785922 0.000000 1.9149101 0.2221222 0.2112108 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40830 LenC2= 7235 LenP2D= 23422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.82D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -615.881868712197 -615.891880149712 -0.010011437514 -616.162683384166 -0.270803234455 -616.089504093153 0.073179291013 -616.249503171253 -0.159999078100 -616.275605540839 -0.026102369585 -616.275857246800 -0.000251705961 -616.275911828783 -0.000054581983 -616.275914410933 -0.000002582150 -616.276281606892 -0.000367195960 -616.276281958781 -0.000000351889 -616.276281910897 0.000000047884 -616.276281974913 -0.000000064016 -616.276281977460 -0.000000002547 -616.276281977587 -0.000000000127 -616.276281977651 -0.000000000064 -616.276281977642 0.000000000009 -616.276281978 17 6.139997724997e+02 -3.290291802575e+03 1.132082485080e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.02150393e-03 -1.62490436e+00 -3.05000980e-03 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000041343 0.058221869 0.000071974 -0.015780325 0.004767055 0.005805639 0.015676816 0.004712398 -0.005778387 0.013379547 -0.002656736 0.002246412 -0.013312208 -0.002614952 -0.002210865 -0.008601297 0.008163456 -0.010648128 0.008464065 0.008119068 0.010777613 0.000132106 -0.049310306 -0.000123307 0.008123080 0.001403677 0.006075267 -0.008041782 0.001356098 -0.006166609 -0.000924305 -0.001457474 -0.004475495 0.000885164 -0.001527693 0.004484524 0.005997242 0.002153316 0.000211877 -0.005966133 0.002167406 -0.000201214 0.001775630 -0.007855984 0.005313626 0.005203287 -0.009469786 -0.004326719 -0.001783411 -0.007832810 -0.005358285 -0.005219236 -0.009520865 0.004341957 0.003950676 -0.004810939 0.005481181 -0.000256313 0.005979647 0.003924623 -0.003904770 -0.004764076 -0.005433499 0.000265961 0.006044071 -0.003975240 -0.003867860 0.004249454 -0.002152547 0.001412618 -0.006937975 -0.003670176 0.003865649 0.004260269 0.002154979 -0.001421799 -0.006934026 0.003654439 0.001912523 -0.004738270 0.006902098 -0.001936640 0.006033604 0.004801510 -0.001879773 -0.004694170 -0.006867261 0.001939323 0.006061560 -0.004816218 0.007779847 0.002354591 0.000088444 0.001497544 -0.005895884 -0.004220379 -0.001608537 0.004263527 -0.005483723 -0.007808744 0.002385254 -0.000115046 -0.001489400 -0.005916708 0.004229690 0.001582797 0.004242331 0.005457243 0.058221869 0.009214839 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -616.289250053885 -616.289316141452 -0.000066087567 -616.289573855356 -0.000257713904 -616.289571953334 0.000001902022 -616.289574200293 -0.000002246959 -616.289574232235 -0.000000031942 -616.289574240493 -0.000000008257 -616.289574240542 -0.000000000050 -616.289574240572 -0.000000000030 -616.289574241 9 6.130969400641e+02 -3.265839570653e+03 1.120390497403e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 939524096 MDV= 794552989 LenX= 794552989 LenY= 794518692 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.712040 -14.011128 -14.011125 -9.999458 -9.941848 -9.941780 -9.922382 -9.922377 -9.890562 -9.890561 -9.887853 -9.887851 -9.879839 -9.879838 -0.944162 -0.871142 -0.822165 -0.723269 -0.708788 -0.684891 -0.655528 -0.639769 -0.588042 -0.587008 -0.544795 -0.518789 -0.516071 -0.486694 -0.450411 -0.446059 -0.429719 -0.415815 -0.407649 -0.388665 -0.385545 -0.377708 -0.370789 -0.356850 -0.349858 -0.343813 -0.340646 -0.333152 -0.326413 -0.323901 -0.303155 -0.302304 -0.300333 -0.293937 -0.288076 -0.287659 -0.277654 -0.277568 -0.201956 -0.191236 -0.175534 0.022198 0.063792 0.072941 0.076454 0.089726 0.094462 0.097245 0.107220 0.117137 0.120238 0.129612 0.137631 0.140649 0.144411 0.149657 0.152068 0.160815 0.163414 0.164428 0.173120 0.178045 0.179036 0.179853 0.186760 0.188611 0.192780 0.202094 0.206403 0.208411 0.222361 0.229170 0.235566 0.236857 0.242474 0.257585 0.257753 0.259462 0.271260 0.276303 0.277015 0.284934 0.290968 0.302327 0.313179 0.318174 0.318635 0.324196 0.330884 0.338550 0.350682 0.356964 0.375255 0.390419 0.402561 0.408274 0.411327 0.419013 0.430529 0.437914 0.440678 0.444574 0.464738 0.492602 0.495513 0.525262 0.535298 0.543833 0.544715 0.607972 0.636555 0.654377 0.688197 0.722952 0.756071 0.810659 0.821267 0.825079 0.851388 0.857667 0.869092 0.886810 0.891380 0.928025 0.935479 0.947018 0.967183 0.969615 0.998955 1.011882 1.012605 1.027782 1.034107 1.046822 1.057808 1.074942 1.084637 1.084729 1.102934 1.126084 1.138774 1.140196 1.167720 1.167914 1.183146 1.191400 1.199577 1.237252 1.250037 1.283856 1.350046 1.367240 1.453448 1.490300 1.554824 1.704324 22.408288 22.492584 22.504478 22.520919 22.585865 22.596351 22.621595 22.646807 22.649085 22.669067 22.673928 31.515501 31.532227 41.580099 29.118102 22.046126 22.046251 15.958543 15.959414 15.957431 15.958524 15.958786 15.959006 15.959061 15.957827 15.957980 15.957694 15.957789 2.185467 2.224731 1.897461 1.376274 1.389114 1.548075 1.545869 1.502067 1.479941 1.464020 1.535092 1.280287 1.235206 1.569835 1.047724 1.342362 1.180282 0.936985 1.054904 1.476937 1.055709 1.043651 1.156430 1.095462 1.125515 1.182814 1.239824 2.114420 1.365550 1.345445 1.251795 1.151245 1.284737 1.409288 1.190001 1.202119 1.047619 1.046964 2.250292 2.153902 1.810518 2.249475 1.436852 1.113765 1.086315 0.980249 1.269235 1.059432 1.173602 1.064616 1.210178 1.026799 1.447725 1.089918 1.083072 1.460979 1.440142 1.252826 1.045199 1.263735 1.326556 1.144228 1.157051 1.065773 1.076479 1.048576 1.237792 1.309710 1.202815 1.441988 1.309745 1.321774 1.283717 1.526120 1.420429 1.728459 1.479253 1.268946 1.547862 1.377013 1.273538 1.393117 1.666113 1.760675 1.682673 1.560078 1.870153 1.655653 1.382910 1.946925 1.670624 1.707489 1.387518 2.034838 2.287900 2.145329 2.226904 1.709208 2.045128 2.132594 2.472161 2.213807 2.253481 2.331333 2.508491 1.772857 1.703572 1.726989 3.642767 2.085760 1.817751 2.414982 2.180547 2.430543 2.197235 2.707165 2.538028 2.584908 2.810514 2.936066 2.881228 2.822700 2.884462 3.038491 3.077657 3.063443 2.941397 2.819157 3.044231 2.993431 2.585527 2.564547 2.658416 2.821900 2.730505 2.586677 2.570478 2.580435 2.581658 2.613443 2.719129 2.690579 2.651758 2.631240 2.596156 2.582988 2.687414 2.788369 2.763507 2.718552 3.069166 3.195005 3.112707 3.419790 3.470122 5.159088 57.395714 57.411949 57.415423 57.412239 57.398723 57.405648 57.386611 57.388957 57.387464 57.372935 57.373901 80.071313 80.076553 105.844779 6.130969400641D+02 PT2914.500S 2017-04-26T18:48:53.000+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 30 31 32 33 34 35 36 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.257802 -0.178891 -0.178790 -0.389860 -0.389981 -0.380298 -0.380184 0.236211 -0.352308 -0.352332 -0.354122 -0.354074 -0.700293 -0.700323 0.227218 0.226024 0.227202 0.226144 0.202351 0.240517 0.202256 0.240512 0.234224 0.188986 0.234287 0.189018 0.193695 0.208704 0.193632 0.208709 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1S|2S|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13250 0.85923 0.96999 0.85139 1.25199 1.01319 1.12220 0.44396 0.23106 0.41774 1.15915 0.83115 0.81562 0.69377 0.98822 0.92662 1.17663 0.16334 0.04216 0.38168 1.15915 0.83115 0.81562 0.69375 0.98825 0.92664 1.17660 0.16336 0.04218 0.38164 1.17431 0.81427 0.73303 0.63323 0.88434 0.80793 0.94421 0.09590 0.07920 0.20778 1.17431 0.81427 0.73303 0.63322 0.88432 0.80798 0.94418 0.09589 0.07924 0.20775 1.17431 0.81425 0.73169 0.63616 0.79301 0.94751 0.89678 0.04004 0.19556 0.14481 1.17431 0.81425 0.73169 0.63616 0.79300 0.94755 0.89675 0.04002 0.19560 0.14479 1.17448 0.81437 0.78982 0.11547 0.84203 0.87145 0.78778 0.12900 0.04246 0.17512 1.17431 0.81425 0.72704 0.60343 0.86268 0.90933 0.88315 0.05233 0.18535 0.13991 1.17431 0.81425 0.72704 0.60343 0.86267 0.90935 0.88314 0.05230 0.18538 0.13990 1.17430 0.81430 0.72386 0.60967 0.85610 0.91252 0.88275 0.05439 0.18066 0.12654 1.17430 0.81430 0.72386 0.60967 0.85609 0.91253 0.88274 0.05437 0.18067 0.12654 1.17426 0.81437 0.72487 0.68624 0.89230 0.91651 0.89051 0.18230 0.22969 0.18330 1.17426 0.81437 0.72487 0.68624 0.89229 0.91651 0.89051 0.18228 0.22969 0.18330 0.51481 0.26331 0.51490 0.26389 0.51480 0.26331 0.51490 0.26388 0.51452 0.28334 0.50841 0.24722 0.51452 0.28335 0.50841 0.24722 0.51198 0.26933 0.51468 0.29945 0.51198 0.26933 0.51468 0.29945 0.51392 0.29710 0.51345 0.28327 0.51392 0.29710 0.51345 0.28327 0.51130 0.27220 0.51093 0.28194 0.51060 0.27401 0.51130 0.27220 0.51093 0.28194 0.51060 0.27401 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 30 31 32 33 34 35 36 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.293259 -0.178338 -0.178337 -0.374189 -0.374188 -0.374125 -0.374121 0.258013 -0.351779 -0.351775 -0.335077 -0.335078 -0.694337 -0.694335 0.221887 0.221210 0.221884 0.221214 0.202139 0.244369 0.202136 0.244370 0.218699 0.185874 0.218697 0.185877 0.188978 0.203286 0.188979 0.203285 0.216500 0.207122 0.215397 0.216500 0.207123 0.215397 0.00000 1.26335819e-04 -1.65041563e+00 2.53348505e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0003 -4.1949 0.0006 4.1949 -79.4638 -88.9598 -87.7015 0.0013 2.6632 0.0031 5.9112 -3.5847 -2.3265 0.0013 2.6632 0.0031 -0.0051 -22.0514 0.1825 0.0005 3.8988 0.0549 -0.0061 -1.4570 0.0659 -0.1888 -6389.6030 -620.0145 -324.9670 -0.2593 97.4543 -0.2624 0.0716 42.6702 0.0472 -1146.1710 -1127.7629 -146.2742 0.0117 13.4362 -0.0910 0 -616.2895742 7.541E-9 4.549E-6 4.3948228,-2.6651641,-1.7296588,0.0009356,1.9800312,0.0023331 C01 [X(C11H22N2O1)] 0.0001263 -1.6504156 0.0002533 @ -0.000001374 0.000011058 0.000002377 0.000008353 -0.000001775 -0.000017697 -0.000009677 -0.000003663 0.000013086 0.000001472 0.000007134 0.000008394 -0.000001929 0.000005096 -0.000006032 -0.000010522 -0.000000850 0.000006881 0.000007934 -0.000000146 -0.000004080 0.000005393 -0.000014398 -0.000003406 0.000000138 -0.000001812 -0.000001997 0.000000299 -0.000002307 0.000001752 -0.000001851 -0.000003915 0.000010109 0.000001443 -0.000003677 -0.000010156 0.000003239 0.000003855 -0.000006771 -0.000003292 0.000003802 0.000006668 0.000000371 -0.000002771 -0.000000846 -0.000000843 0.000000171 -0.000000717 -0.000000390 -0.000001996 0.000000909 0.000000968 -0.000000165 0.000001010 -0.000003384 0.000000788 0.000004046 0.000002220 0.000001192 0.000001357 0.000003772 0.000000884 -0.000003846 -0.000001964 0.000001235 -0.000001418 -0.000000013 0.000000062 -0.000000102 -0.000000530 -0.000000660 0.000004503 -0.000000131 0.000000202 0.000000146 0.000000160 -0.000000465 -0.000004343 0.000002960 0.000002146 -0.000001781 -0.000003505 0.000000899 0.000003221 -0.000002853 0.000002132 0.000001755 0.000003581 0.000000857 -0.000003105 0.000000371 -0.000003208 0.000004526 -0.000000308 0.000000961 0.000002055 -0.000001233 0.000000800 0.000006443 -0.000000354 -0.000003185 -0.000004507 0.000000304 0.000000915 -0.000002038 0.000001173 0.000000804 -0.000006396 176.13049999999993 AuxInfo=1/0/N:13,14,11,12,9,10,6,7,4,5,8,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:11.3,14.1/rA:36O1NNCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s2s3;s6;s7;s9;s10;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000020887 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:13,14,11,12,9,10,6,7,4,5,8,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:11.3,14.1/rA:36O1NNCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s2s3;s6;s7;s9;s10;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16605.inp" -scrdir="/scratch/" chk=000020887-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 000020887 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000038 0.000009 0.079543 0.028785 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.355746e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 916.0625467673 184 424 184 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 36 36 36 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 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:13,14,11,12,9,10,6,7,4,5,8,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:11.3,14.1/rA:36O1NNCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s2s3;s6;s7;s9;s10;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.385979 0.000000 2.385969 2.262024 0.000000 3.597168 1.473797 2.362611 0.000000 3.597176 2.362618 1.473788 1.558526 0.000000 2.946794 1.464056 3.654910 2.592521 3.791475 0.000000 2.946817 3.654931 1.464050 3.791468 2.592524 4.978823 0.000000 1.266297 1.405607 1.405592 2.376829 2.376828 2.508706 2.508712 0.000000 3.760949 2.535917 4.442302 3.268684 4.571722 1.549662 5.754517 3.417117 0.000000 3.761082 4.442411 2.535892 4.571807 3.268728 5.754687 1.549661 3.417187 6.800096 0.000000 4.865120 3.888578 5.905921 4.689548 6.053404 2.563382 7.182417 4.758566 1.545665 8.158757 0.000000 4.865265 5.906024 3.888564 6.053462 4.689572 7.182574 2.563388 4.758638 8.158708 1.545664 9.506263 0.000000 5.985118 5.107349 6.930511 5.716394 7.067345 3.947988 8.169088 5.894019 2.573098 9.300181 1.543763 10.592277 0.000000 5.985281 6.930644 5.107326 7.067453 5.716445 8.169326 3.947992 5.894099 9.300225 2.573098 10.592397 1.543763 11.780940 0.000000 4.420672 2.142563 3.271821 1.105004 2.223924 2.919943 4.639477 3.247311 3.713276 5.164177 4.936935 6.683577 6.027107 7.526422 0.000000 4.122161 2.146578 2.935872 1.110709 2.213698 2.940213 4.310547 2.984747 3.055878 5.323325 4.501896 6.721083 5.264023 7.854404 1.796248 0.000000 4.420636 3.271830 2.142558 2.223924 1.105006 4.639449 2.919879 3.247293 5.164030 3.713232 6.683451 4.936852 7.526226 6.027060 2.843910 2.408513 0.000000 4.122242 2.935881 2.146569 2.213701 1.110708 4.310619 2.940298 2.984776 5.323308 3.056024 6.721113 4.502033 7.854377 5.264188 2.408517 3.073548 1.796246 0.000000 3.869591 2.104317 4.346211 2.862874 4.185325 1.109170 5.706394 3.338842 2.188754 6.297781 2.787362 7.785734 4.231477 8.636853 2.752385 3.301635 5.056003 4.497960 0.000000 2.530402 2.068196 3.931297 3.455826 4.391921 1.105724 5.060031 2.581204 2.180438 5.738537 2.806397 7.075884 4.242067 8.012933 3.835370 3.909016 5.319428 4.836551 1.789425 0.000000 3.869564 4.346184 2.104323 4.185256 2.862848 5.706308 1.109171 3.338814 6.297488 2.188752 7.785446 2.787356 8.636455 4.231487 5.055967 4.497810 2.752280 3.301704 6.442908 5.916141 0.000000 2.530397 3.931301 2.068195 4.391893 3.455820 5.059990 1.105724 2.581196 5.738321 2.180443 7.075662 2.806425 8.012635 4.242077 5.319437 4.836451 3.835304 3.909089 5.916176 4.948279 1.789425 0.000000 3.370433 2.781969 4.221395 3.589060 4.629456 2.175717 5.379429 3.223032 1.107485 6.575980 2.184132 7.814457 2.816714 9.061813 4.290922 3.287607 5.134625 5.507826 3.094957 2.504802 5.862249 5.205048 0.000000 4.460728 2.805738 4.589657 3.003462 4.412528 2.195724 5.970376 3.846778 1.109622 7.059190 2.177953 8.449863 2.795621 9.612291 3.353974 2.492064 4.828107 5.202822 2.559983 3.102569 6.363096 6.112059 1.783045 0.000000 3.370632 4.221565 2.781945 4.629607 3.589134 5.379709 2.175714 3.223145 6.576116 1.107484 7.814656 2.184135 9.061936 2.816697 5.134847 5.507918 4.290917 3.287765 5.862656 5.205372 3.094954 2.504798 6.426868 6.969280 0.000000 4.460835 4.589744 2.805685 4.412605 3.003491 5.970543 2.195715 3.846822 7.059199 1.109622 8.449934 2.177956 9.612268 2.795648 4.828249 5.202843 3.353925 2.492198 6.363397 6.112266 2.559983 3.102566 6.969151 7.180824 1.783042 0.000000 5.466844 4.160296 6.344496 4.829465 6.292732 2.784849 7.692753 5.233733 2.180971 8.538280 1.109726 9.958098 2.181718 10.945161 4.824199 4.731212 6.963624 6.827587 2.548030 3.135852 8.327700 7.701319 3.097624 2.535669 8.143648 8.718273 0.000000 4.636759 4.156129 6.093669 5.220023 6.454855 2.783309 7.255027 4.807243 2.176857 8.158956 1.108769 9.440433 2.181234 10.483317 5.524260 5.194004 7.183878 7.074254 3.100617 2.569300 7.959453 7.014887 2.527270 3.090905 7.703633 8.559828 1.775944 0.000000 5.466965 6.344563 4.160296 6.292740 4.829463 7.692841 2.784876 5.233790 8.538144 2.180970 9.957997 1.109725 10.944925 2.181718 6.963686 6.827502 4.824083 4.731317 8.327908 7.701479 2.548048 3.135916 8.143370 8.718107 3.097626 2.535654 10.443833 9.981773 0.000000 4.636912 6.093776 4.156120 6.454904 5.220042 7.255175 2.783300 4.807321 8.158889 2.176859 9.440403 1.108770 10.483165 2.181233 7.183999 7.074203 5.524163 5.194138 7.959726 7.015109 3.100577 2.569315 7.703416 8.559736 2.527294 3.090909 9.981840 9.273670 1.775943 0.000000 6.832463 6.033395 7.934533 6.701215 8.082309 4.761784 9.165685 6.830898 3.536799 10.247984 2.203349 11.540646 1.105534 12.691258 6.930043 6.302896 8.583662 8.820717 4.911982 4.928737 9.678822 8.973059 3.828927 3.814343 9.940740 10.574467 2.530765 2.527057 11.940679 11.401173 0.000000 6.486952 5.287531 7.070783 5.611911 7.009852 4.278718 8.367511 6.195337 2.843783 9.534223 2.198955 10.861483 1.106597 12.070661 5.850897 5.003584 7.345696 7.815232 4.463568 4.812622 8.730960 8.328345 3.188582 2.613053 9.391533 9.744874 2.546806 3.108352 11.130857 10.840680 1.787365 0.000000 5.794828 5.278306 6.838427 5.946830 7.149735 4.273004 7.957671 5.831121 2.835046 9.187614 2.196666 10.379615 1.106119 11.644841 6.437865 5.438841 7.548768 8.026413 4.798750 4.458249 8.371080 7.687565 2.627461 3.151570 9.004512 9.596011 3.107349 2.547137 10.689050 10.182178 1.787121 1.785923 0.000000 6.832639 7.934663 6.033375 8.082395 6.701249 9.165914 4.761788 6.830983 10.248001 3.536799 11.540738 2.203347 12.691215 1.105534 8.583836 8.820710 6.929964 6.303045 9.679211 8.973362 4.911979 4.928761 9.940586 10.574452 3.828925 3.814355 11.940891 11.401305 2.530750 2.527066 13.604676 12.998453 12.495418 0.000000 6.487085 7.070888 5.287493 7.009950 5.611955 8.367728 4.278725 6.195391 9.534263 2.843769 10.861606 2.198955 12.070669 1.106596 7.345876 7.815266 5.850862 5.003728 8.731340 8.328613 4.463604 4.812633 9.391411 9.744899 3.188527 2.613067 11.131098 10.840831 2.546822 3.108351 12.998510 12.279741 12.009387 1.787363 0.000000 5.795016 6.838611 5.278292 7.149910 5.946927 7.957993 4.273006 5.831226 9.187759 2.835065 10.379851 2.196666 11.644969 1.106118 7.549050 8.026510 6.437868 5.439056 8.371577 7.687939 4.798757 4.458234 9.004481 9.596142 2.627462 3.151637 10.689406 10.182442 3.107349 2.547122 12.495595 12.009508 11.552191 1.787121 1.785922 0.000000 C11H22N2O 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 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:13,14,11,12,9,10,6,7,4,5,8,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)/CRV:11.3,14.1/rA:36O1NNCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3s4;s2;s3;s1s2s3;s6;s7;s9;s10;s11;s12;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9149098 0.2221222 0.2112108 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40830 LenC2= 7235 LenP2D= 23422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 2.82D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 175 175 175 175 175 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -615.919390467095 -615.875770084545 0.043620382550 -616.159940967703 -0.284170883158 -616.103459778249 0.056481189454 -616.240641379993 -0.137181601744 -616.288876740116 -0.048235360123 -616.289283267742 -0.000406527626 -616.289301297981 -0.000018030239 -616.289578317565 -0.000277019583 -616.289578393237 -0.000000075672 -616.289578475965 -0.000000082728 -616.289578528600 -0.000000052636 -616.289578541973 -0.000000013372 -616.289578542627 -0.000000000655 -616.289578542631 -0.000000000004 -616.289578542632 0.000000000000 -616.289578543 16 6.130969311492e+02 -3.265839540877e+03 1.120390484418e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 939524096 MDV= 794552677 LenX= 794552677 LenY= 794518380 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024919. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.44D+02 5.83D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 6.27D+01 2.57D+00. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 1.64D-01 4.86D-02. 107 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 8.40D-05 1.05D-03. 48 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 3.61D-09 6.30D-06. 4 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 3.14D-13 5.83D-08. 1 vectors produced by pass 6 Test12= 7.10D-15 1.00D-09 XBig12= 2.27D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 484 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.232 0.000 125.818 -5.349 0.001 107.973 214.349 0.000 233.509 -16.891 0.004 178.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1731.100S 2017-04-26T18:56:19.000+02:00 -18.71204 -14.01113 -14.01112 -9.99946 -9.94185 -9.94178 -9.92238 -9.92238 -9.89056 -9.89056 -9.88785 -9.88785 -9.87984 -9.87984 -0.94416 -0.87114 -0.82216 -0.72327 -0.70879 -0.68489 -0.65553 -0.63977 -0.58804 -0.58701 -0.54480 -0.51879 -0.51607 -0.48669 -0.45041 -0.44606 -0.42972 -0.41582 -0.40765 -0.38867 -0.38554 -0.37771 -0.37079 -0.35685 -0.34986 -0.34381 -0.34065 -0.33315 -0.32641 -0.32390 -0.30316 -0.30230 -0.30033 -0.29394 -0.28808 -0.28766 -0.27765 -0.27757 -0.20196 -0.19124 -0.17553 0.02220 0.06379 0.07294 0.07645 0.08973 0.09446 0.09724 0.10722 0.11714 0.12024 0.12961 0.13763 0.14065 0.14441 0.14966 0.15207 0.16081 0.16342 0.16443 0.17312 0.17804 0.17904 0.17985 0.18676 0.18861 0.19278 0.20209 0.20640 0.20841 0.22236 0.22917 0.23556 0.23686 0.24247 0.25758 0.25775 0.25946 0.27126 0.27630 0.27701 0.28493 0.29097 0.30233 0.31318 0.31817 0.31864 0.32420 0.33088 0.33855 0.35068 0.35697 0.37525 0.39042 0.40256 0.40827 0.41133 0.41901 0.43053 0.43792 0.44068 0.44458 0.46474 0.49260 0.49551 0.52526 0.53529 0.54383 0.54472 0.60797 0.63656 0.65438 0.68820 0.72295 0.75607 0.81065 0.82127 0.82508 0.85138 0.85767 0.86909 0.88680 0.89138 0.92803 0.93548 0.94702 0.96718 0.96961 0.99895 1.01188 1.01260 1.02778 1.03411 1.04682 1.05781 1.07494 1.08464 1.08473 1.10293 1.12608 1.13877 1.14020 1.16772 1.16791 1.18315 1.19140 1.19958 1.23725 1.25004 1.28385 1.35005 1.36724 1.45345 1.49030 1.55482 1.70432 22.40829 22.49258 22.50448 22.52092 22.58586 22.59635 22.62160 22.64681 22.64908 22.66907 22.67393 31.51550 31.53223 41.58010 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 30 31 32 33 34 35 36 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.293255 -0.178329 -0.178326 -0.374188 -0.374188 -0.374119 -0.374116 0.257986 -0.351772 -0.351768 -0.335100 -0.335101 -0.694316 -0.694315 0.221887 0.221209 0.221885 0.221213 0.202137 0.244368 0.202134 0.244370 0.218697 0.185873 0.218694 0.185877 0.188983 0.203292 0.188983 0.203289 0.216497 0.207118 0.215392 0.216497 0.207119 0.215393 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 O N N C C C C C C C C C C C -0.293255 -0.178329 -0.178326 0.068908 0.068910 0.072386 0.072388 0.257986 0.052798 0.052803 0.057174 0.057172 -0.055308 -0.055306 0.00000 -3.23772404e-05 1.65042814e+00 2.68518341e-04 1.73232094e+02 -2.25083797e-04 1.25817686e+02 -5.34867492e+00 8.88163515e-04 1.07972662e+02 -19.3678 -9.0885 -3.8032 0.0006 0.0007 0.0008 13.9102 16.7494 54.2339 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9505 10.1126 54.2077 58.0504 68.9323 70.1982 103.4587 108.3135 155.7227 156.2318 199.8194 210.1107 214.9356 219.2321 262.0748 295.4746 301.4230 336.8328 405.4902 415.8236 538.8860 640.7259 645.7242 702.3282 731.4683 734.0698 742.9259 782.8976 783.3935 846.3859 898.0421 898.5561 917.9258 923.0435 976.1116 976.6936 1007.0302 1021.3402 1065.4672 1069.6649 1069.8871 1100.7474 1105.4148 1115.3742 1120.9332 1168.0368 1180.9456 1205.1574 1205.7255 1240.5347 1250.8312 1263.8050 1264.6369 1267.4023 1284.6480 1287.4569 1293.5095 1316.2326 1317.0713 1342.9429 1343.6076 1359.5392 1364.1654 1383.5928 1388.7205 1388.8842 1420.3702 1449.6360 1454.7292 1468.0473 1468.0704 1475.0135 1475.0178 1475.9109 1475.9240 1486.8607 1486.9610 1497.1367 1499.9126 1651.3347 2943.7548 2946.6309 2963.6462 2963.6613 2968.9725 2969.5715 2972.6885 2972.9577 2975.4947 2975.5849 3008.2100 3008.2128 3028.7060 3032.9767 3033.0915 3040.1605 3057.9280 3058.1028 3069.5093 3069.6186 3072.9269 3072.9683 3.1966 3.2409 2.8812 1.5649 3.9780 2.1934 2.3638 2.3026 1.8534 3.6940 2.8633 2.3490 1.1935 1.3418 2.2057 3.5461 4.2740 3.5408 2.8697 2.9459 3.9724 5.8603 3.5227 11.3542 1.2253 1.0821 3.0733 1.2060 1.2474 1.4403 1.7466 1.7294 1.2934 1.2687 2.9569 2.0614 4.2098 3.0840 2.2894 2.5249 2.5057 1.6837 2.3402 2.1892 2.0928 1.6048 1.3504 1.4407 1.6819 1.8187 1.4468 1.7379 1.3201 1.3254 1.1936 1.0746 1.4854 2.0016 1.3733 1.4533 1.4880 1.3873 1.3557 1.6994 1.2157 1.2269 2.1431 1.0884 1.1232 1.0734 1.0723 1.0456 1.0457 1.0598 1.0602 1.0849 1.0848 1.1397 1.0927 9.4544 1.0718 1.0630 1.0585 1.0586 1.0609 1.0603 1.0382 1.0383 1.0639 1.0650 1.0968 1.0969 1.0923 1.0987 1.0986 1.1002 1.1019 1.1018 1.1006 1.1007 1.0998 1.0998 0.0002 0.0002 0.0050 0.0031 0.0111 0.0064 0.0149 0.0159 0.0265 0.0531 0.0674 0.0611 0.0325 0.0380 0.0893 0.1824 0.2288 0.2367 0.2780 0.3001 0.6797 1.4175 0.8654 3.2998 0.3863 0.3435 0.9994 0.4355 0.4510 0.6079 0.8299 0.8227 0.6421 0.6369 1.6599 1.1586 2.5153 1.8954 1.5313 1.7021 1.6899 1.2020 1.6848 1.6046 1.5493 1.2900 1.1096 1.2328 1.4406 1.6490 1.3337 1.6355 1.2439 1.2543 1.1606 1.0495 1.4643 2.0431 1.4036 1.5443 1.5827 1.5108 1.4865 1.9168 1.3813 1.3944 2.5474 1.3475 1.4005 1.3629 1.3616 1.3404 1.3404 1.3601 1.3607 1.4132 1.4131 1.5051 1.4483 15.1899 5.4721 5.4380 5.4779 5.4781 5.5100 5.5088 5.4054 5.4072 5.5499 5.5557 5.8481 5.8482 5.9034 5.9550 5.9546 5.9913 6.0706 6.0709 6.1099 6.1104 6.1189 6.1190 0.0234 0.5872 5.8370 0.0423 0.0151 1.2328 0.0582 1.4788 0.3196 0.5260 0.2568 4.0673 0.0444 0.7777 0.3010 16.8481 2.6139 4.3709 8.5346 0.6437 1.5361 5.5312 24.2059 15.8780 9.0974 3.9798 11.9082 0.3784 0.3448 4.9734 8.1979 2.4366 8.2757 0.3543 11.0769 0.3755 1.2652 9.4670 19.3900 1.0253 1.0392 1.0635 52.5190 0.1666 0.3443 0.3278 4.6198 6.3940 4.3356 89.0319 4.7381 279.1922 0.4563 0.3188 0.4600 4.9328 1.4757 10.1117 11.4225 0.8394 1.4815 0.0854 30.7590 0.0737 17.7592 0.1027 191.6773 14.7442 44.3129 0.4003 0.0449 4.3526 18.7777 7.9310 2.2752 21.8160 5.2701 57.2776 5.6823 287.1079 46.2826 66.4674 17.7387 1.2914 6.6391 26.4573 74.5323 2.7802 201.3405 7.9151 3.3579 7.5669 36.4437 16.5490 20.9048 51.2138 2.1240 12.0368 1.0499 175.4667 120.5008 5.0962 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.08 -0.01 -0.01 0.09 -0.04 0.02 0.08 0.02 -0.01 0.08 -0.02 0.00 0.08 0.00 -0.01 0.09 -0.05 0.03 0.07 0.04 0.01 0.08 -0.01 -0.05 -0.05 -0.01 0.05 -0.05 0.01 -0.05 -0.04 -0.01 0.06 -0.05 0.03 -0.11 -0.22 0.06 0.09 -0.20 -0.01 -0.02 0.09 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