Gaussian 09 GINC-KIMIK2070 CBGUSER 000067159 EM64L-G09RevD.01 2-Jun-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 152.10909999999996 2 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,4,2,3,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:10.4,11.4/rA:36ON4N4CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24525.inp" -scrdir="/scratch/" chk=000067159.chk nprocshared=4 mem=3GB #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 000067159 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 1 1 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 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 1.0078250 1.0078250 0 2 2 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 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 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 36 5 7 8 9 6 10 11 12 5 6 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4275 0.9732 1.4869 1.534 1.5339 1.534 1.4843 1.5348 1.5349 1.5348 1.5251 1.5278 1.088 1.0962 1.0968 1.0966 1.0972 1.0939 1.094 1.094 1.0929 1.0971 1.0938 1.0939 1.095 1.0923 1.0924 1.0937 1.0963 1.0939 1.094 1.094 1.0938 1.0923 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 5 5 7 7 8 6 6 6 10 10 11 1 1 1 5 5 6 2 2 2 4 4 14 3 3 3 4 4 16 2 2 2 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 1 2 2 2 2 2 2 3 3 3 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 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 36 7 8 9 8 9 9 10 11 12 11 12 12 5 6 13 6 13 13 4 14 15 14 15 15 4 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 107.6912 110.7079 110.6971 110.7114 108.2126 108.2006 108.2147 110.7989 110.7866 110.7979 108.1173 108.1172 108.114 108.845 109.2694 107.9455 113.2401 109.1294 108.2799 109.0703 108.4597 107.6018 111.4363 111.2215 108.9367 110.9733 108.171 107.3994 110.9221 110.7523 108.4986 108.0758 108.9834 108.0486 110.6103 110.5949 110.4448 111.2832 106.9904 109.7323 105.3617 115.4574 107.5224 108.4961 107.9228 110.5658 109.9361 111.5419 108.313 110.8707 109.4213 107.2934 114.5294 106.1717 108.2318 108.076 108.0541 108.9487 110.6098 110.613 110.4549 108.4168 110.3003 107.9759 111.44 110.0663 108.5814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 1 1 1 6 6 6 13 13 13 1 1 1 5 5 5 13 13 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 6 13 4 14 15 4 14 15 4 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 4 16 17 4 16 17 4 16 17 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 14 15 2 14 15 2 14 15 3 16 17 3 16 17 3 16 17 63.6606 -60.4642 -178.0121 -178.7188 59.7433 -57.9563 -58.7185 179.7435 62.044 61.2866 -60.2513 -177.9509 60.7999 -178.9445 -58.9043 -60.6763 59.5793 179.6195 -177.714 -57.4583 62.5818 86.0685 -159.3302 -42.9673 -152.4486 -37.8473 78.5156 -35.42 79.1813 -164.4558 49.0863 168.1692 -73.5325 -72.3977 46.6852 164.9835 170.566 -70.3511 47.9472 59.0339 -179.0737 -62.1501 179.0331 -59.0745 57.849 -60.9726 60.9198 177.8433 -83.5416 43.7267 160.9342 154.877 -77.8547 39.3527 38.0537 165.322 -77.4705 -60.7824 58.943 178.9787 60.8066 -179.468 -59.4323 177.632 -62.6427 57.3931 -50.3764 71.8962 -169.6003 -171.9723 -49.6997 68.8038 71.2023 -166.5251 -48.0216 60.5515 -179.7357 -57.969 -177.7088 -57.996 63.7707 -57.0277 62.6851 -175.5482 -60.767 178.9611 58.4235 177.7314 57.4595 -63.078 56.5702 -63.7017 175.7607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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= 7260 NPrTT= 35304 LenC2= 6922 LenP2D= 23165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.33D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00227 0.00235 0.00265 0.00266 0.00326 0.00401 0.00481 0.00603 0.00650 0.01393 0.03574 0.03853 0.04329 0.04558 0.04679 0.04864 0.04958 0.05003 0.05099 0.05211 0.05397 0.05458 0.05604 0.05665 0.05717 0.05730 0.05774 0.05831 0.05837 0.05872 0.05890 0.05927 0.05937 0.06063 0.07373 0.08843 0.08948 0.12486 0.12595 0.14203 0.14781 0.14897 0.15031 0.15576 0.15713 0.15798 0.15988 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16004 0.16034 0.16054 0.16147 0.16231 0.16862 0.19215 0.20668 0.27185 0.27798 0.28420 0.28947 0.29028 0.29068 0.29206 0.29271 0.29556 0.32275 0.33779 0.33997 0.34049 0.34063 0.34083 0.34167 0.34232 0.34250 0.34254 0.34353 0.34353 0.34355 0.34359 0.34364 0.34370 0.34373 0.34397 0.34445 0.34456 0.34480 0.34542 0.34601 0.35082 0.39703 0.40368 0.52473 0.57385 RFO step: Lambda=-4.04685603D-08. 1 2 3 0.00167545 0.00000118 0.00000000 0.00000067 0.00000003 0.00000003 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 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 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 2.76357 1.87777 2.92836 2.90952 2.90641 2.89404 2.92821 2.90631 2.90962 2.89399 2.93856 2.93809 2.08219 2.08816 2.08957 2.08817 2.08967 2.08050 2.07913 2.08032 2.07519 2.07997 2.08119 2.08122 2.07985 2.07809 2.07527 2.08126 2.07996 2.08048 2.08033 2.07914 2.08123 2.07809 2.07986 1.94728 1.86760 1.95284 1.95174 1.88990 1.89838 1.90150 1.95316 1.86751 1.95150 1.89007 1.90176 1.89794 1.97655 1.97666 1.80963 1.88976 1.90358 1.90467 2.02866 1.84531 1.85103 1.90730 1.93849 1.88626 2.02932 1.84500 1.85086 1.90805 1.93776 1.88601 1.90685 1.89727 1.90928 1.91144 1.92432 1.91443 1.90319 1.88886 1.90245 1.92251 1.93818 1.90785 1.91205 1.89057 1.91316 1.90591 1.93974 1.90169 1.90353 1.90228 1.88871 1.93776 1.92272 1.90806 1.90695 1.90926 1.89720 1.92436 1.91142 1.91440 1.91199 1.91358 1.89060 1.93960 1.90602 1.90133 1.08595 -1.07450 -3.13655 2.91184 0.79278 -1.20757 -1.30396 2.86016 0.85982 0.83475 -1.28430 2.99853 0.96696 3.05202 -1.14105 -1.14092 0.94413 3.03426 3.07825 -1.11988 0.97025 1.10147 -3.09037 -1.01707 -3.12764 -1.03628 1.03701 -1.06562 1.02573 3.09903 0.89981 2.97725 -1.23295 -1.15896 0.91847 2.99146 3.06755 -1.13820 0.93479 1.29613 -2.86685 -0.86701 -2.91934 -0.79914 1.20071 -0.84298 1.27722 -3.00612 -1.09976 1.01836 3.09172 3.12915 -1.03591 1.03745 1.06742 -3.09764 -1.02428 -0.96631 1.14180 -3.05136 1.14200 -3.03308 -0.94305 -3.07702 -0.96891 1.12111 -0.89672 1.23610 -2.97427 -3.06488 -0.93206 1.14075 1.16153 -2.98883 -0.91602 1.03531 3.12111 -1.08264 -3.04057 -0.95477 1.12467 -0.96993 1.11587 -3.08787 -1.04471 -3.13114 1.07290 3.03123 0.94481 -1.13434 0.96129 -1.12514 3.07890 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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-0.00011 0.00015 -0.00006 -0.00002 0.00002 0.00011 -0.00003 -0.00003 -0.00006 -0.00003 -0.00005 -0.00005 0.00024 -0.00024 0.00014 -0.00004 -0.00001 -0.00001 0.00006 0.00004 -0.00004 -0.00001 -0.00002 0.00003 -0.00026 0.00024 0.00003 -0.00005 0.00008 0.00003 -0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00007 0.00003 -0.00004 -0.00025 -0.00031 -0.00026 0.00084 0.00080 0.00094 0.00076 0.00072 0.00086 0.00080 0.00076 0.00090 -0.00024 -0.00027 -0.00026 -0.00022 -0.00026 -0.00025 -0.00024 -0.00027 -0.00026 0.00052 0.00076 0.00086 0.00046 0.00070 0.00081 0.00050 0.00074 0.00084 -0.00037 -0.00032 -0.00039 -0.00036 -0.00032 -0.00038 -0.00032 -0.00028 -0.00034 0.00017 0.00013 0.00001 0.00000 -0.00003 -0.00015 0.00000 -0.00004 -0.00016 0.00009 -0.00025 -0.00021 0.00028 -0.00005 -0.00001 0.00031 -0.00003 0.00001 -0.00096 -0.00097 -0.00095 -0.00103 -0.00104 -0.00101 -0.00104 -0.00105 -0.00102 0.00031 0.00037 0.00030 0.00014 0.00019 0.00012 0.00022 0.00028 0.00021 -0.00007 -0.00006 -0.00003 0.00005 0.00006 0.00009 0.00011 0.00012 0.00015 0.00183 0.00178 0.00184 0.00171 0.00167 0.00173 0.00163 0.00158 0.00164 2.76369 1.87780 2.92852 2.90952 2.90640 2.89399 2.92836 2.90638 2.90959 2.89398 2.93846 2.93806 2.08221 2.08817 2.08958 2.08819 2.08966 2.08051 2.07915 2.08033 2.07519 2.07995 2.08122 2.08123 2.07985 2.07807 2.07527 2.08128 2.07994 2.08050 2.08034 2.07915 2.08124 2.07806 2.07986 1.94724 1.86758 1.95287 1.95173 1.88983 1.89843 1.90152 1.95321 1.86737 1.95163 1.88998 1.90179 1.89794 1.97662 1.97673 1.80942 1.88972 1.90365 1.90471 2.02874 1.84526 1.85089 1.90732 1.93861 1.88622 2.02944 1.84504 1.85071 1.90794 1.93791 1.88594 1.90683 1.89729 1.90939 1.91141 1.92429 1.91438 1.90316 1.88881 1.90240 1.92275 1.93794 1.90798 1.91201 1.89056 1.91315 1.90597 1.93978 1.90166 1.90352 1.90226 1.88873 1.93750 1.92296 1.90809 1.90691 1.90935 1.89723 1.92433 1.91141 1.91437 1.91196 1.91356 1.89058 1.93967 1.90606 1.90129 1.08571 -1.07481 -3.13681 2.91268 0.79358 -1.20663 -1.30320 2.86089 0.86067 0.83556 -1.28354 2.99943 0.96672 3.05175 -1.14131 -1.14115 0.94388 3.03401 3.07802 -1.12015 0.96999 1.10198 -3.08961 -1.01621 -3.12717 -1.03558 1.03782 -1.06512 1.02647 3.09987 0.89944 2.97693 -1.23333 -1.15933 0.91816 2.99108 3.06722 -1.13848 0.93445 1.29630 -2.86672 -0.86699 -2.91934 -0.79917 1.20056 -0.84298 1.27718 -3.00628 -1.09967 1.01810 3.09151 3.12944 -1.03597 1.03744 1.06774 -3.09767 -1.02427 -0.96727 1.14083 -3.05231 1.14097 -3.03412 -0.94406 -3.07806 -0.96996 1.12009 -0.89640 1.23647 -2.97397 -3.06475 -0.93187 1.14087 1.16176 -2.98855 -0.91581 1.03524 3.12105 -1.08267 -3.04052 -0.95471 1.12476 -0.96982 1.11599 -3.08773 -1.04288 -3.12935 1.07474 3.03295 0.94648 -1.13261 0.96291 -1.12356 3.08054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.004934 0.001675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.457755e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 36 5 7 8 9 6 10 11 12 5 6 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 1.4624 0.9937 1.5496 1.5397 1.538 1.5315 1.5495 1.538 1.5397 1.5314 1.555 1.5548 1.1018 1.105 1.1058 1.105 1.1058 1.101 1.1002 1.1009 1.0981 1.1007 1.1013 1.1013 1.1006 1.0997 1.0982 1.1014 1.1007 1.1009 1.1009 1.1002 1.1013 1.0997 1.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 5 5 7 7 8 6 6 6 10 10 11 1 1 1 5 5 6 2 2 2 4 4 14 3 3 3 4 4 16 2 2 2 18 18 19 2 2 2 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28 3 3 3 30 30 31 3 3 3 33 33 34 1 2 2 2 2 2 2 3 3 3 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 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 36 7 8 9 8 9 9 10 11 12 11 12 12 5 6 13 6 13 13 4 14 15 14 15 15 4 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 111.5707 107.0056 111.8892 111.8265 108.2833 108.7689 108.9482 111.9078 107.0006 111.8127 108.2929 108.9629 108.7438 113.2478 113.2542 103.6843 108.2753 109.067 109.1297 116.2336 105.7282 106.0562 109.2804 111.0673 108.0748 116.2713 105.7107 106.0462 109.3234 111.0255 108.0602 109.2544 108.7056 109.3938 109.5172 110.2553 109.689 109.045 108.2238 109.0024 110.1519 111.0497 109.3116 109.5523 108.3219 109.6159 109.2007 111.1389 108.9591 109.0642 108.9925 108.2149 111.0255 110.1638 109.3236 109.2602 109.3928 108.7016 110.2575 109.5161 109.6869 109.5487 109.6401 108.3235 111.131 109.2071 108.9384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 1 1 1 6 6 6 13 13 13 1 1 1 5 5 5 13 13 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 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 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 6 13 4 14 15 4 14 15 4 14 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 4 16 17 4 16 17 4 16 17 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 2 14 15 2 14 15 2 14 15 3 16 17 3 16 17 3 16 62.2206 -61.5641 -179.7111 166.8361 45.423 -69.1885 -74.7116 163.8754 49.2638 47.8279 -73.5852 171.8033 55.4027 174.8676 -65.3772 -65.37 54.0949 173.8501 176.371 -64.1642 55.5911 63.1094 -177.0649 -58.2737 -179.2003 -59.3747 59.4166 -61.0555 58.7702 177.5614 51.5555 170.584 -70.6426 -66.4038 52.6247 171.3981 175.7575 -65.214 53.5594 74.2627 -164.2585 -49.6757 -167.266 -45.7872 68.7956 -48.2994 73.1794 -172.2378 -63.0117 58.3475 177.1424 179.2874 -59.3535 59.4415 61.1589 -177.4819 -58.687 -55.3654 65.4202 -174.8301 65.4318 -173.7825 -54.0329 -176.3002 -55.5145 64.2351 -51.3781 70.8235 -170.4132 -175.6049 -53.4033 65.3601 66.5509 -171.2475 -52.4842 59.3188 178.8265 -62.0305 -174.2119 -54.7042 64.4387 -55.5729 63.9349 -176.9222 -59.8576 -179.401 61.4726 173.6769 54.1334 -64.993 55.0776 -64.4658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.10909999999996 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,4,2,3,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:10.4,11.4/rA:36ON4N4CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.836179 0.000000 2.883476 4.933301 0.000000 1.427496 2.453263 2.482107 0.000000 2.402096 1.486879 3.853112 1.525090 0.000000 2.410678 3.836610 1.484341 1.527798 2.549286 0.000000 4.238631 1.533997 6.284701 3.828931 2.485357 5.033594 0.000000 2.454782 1.533933 5.176150 2.894132 2.485143 4.324309 2.485348 0.000000 3.479483 1.533951 5.156283 2.922024 2.485371 4.312367 2.485175 2.485344 0.000000 2.530036 5.196202 1.534830 2.936701 4.360803 2.485338 6.613108 4.974805 5.543961 0.000000 4.286257 6.275949 1.534854 3.850061 5.034333 2.485174 7.517923 6.589424 6.562699 2.485272 0.000000 3.524454 5.168323 1.534840 2.957041 4.343483 2.485332 6.582548 5.533242 4.924709 2.485260 2.485228 0.000000 2.044130 2.657783 2.678106 1.087972 2.144078 2.135552 4.099430 3.211679 2.499886 3.246486 4.114503 2.533519 0.000000 3.364551 2.108245 4.170199 2.179354 1.096216 2.808424 2.698863 3.430783 2.703141 4.992521 5.185195 4.507777 2.518697 0.000000 2.661755 2.097644 4.219074 2.177120 1.096805 2.850047 2.671011 2.705241 3.424089 4.573783 5.239846 5.017833 3.064257 1.784668 0.000000 3.367387 4.150653 2.102601 2.175581 2.797319 1.096570 5.183772 4.956926 4.473168 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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 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 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 H 1S|2S|14 H 1S|2S|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 1.13228 0.85946 0.94428 0.90904 1.37602 0.99625 1.10474 0.49960 0.23859 0.32115 1.15943 0.83084 0.83014 0.75774 0.99613 1.01015 0.99761 0.17310 0.15502 0.15984 1.15943 0.83084 0.82995 0.75925 0.99527 1.00994 0.99863 0.17284 0.15765 0.16176 1.17430 0.81398 0.73508 0.56057 0.89394 0.73677 0.96928 0.02083 -0.07040 0.22682 1.17427 0.81407 0.73130 0.65640 0.79792 0.96575 0.89629 0.00105 0.34403 0.11767 1.17426 0.81407 0.73054 0.65579 0.79859 0.96534 0.89695 0.00032 0.33960 0.11872 1.17431 0.81417 0.74346 0.71254 0.76662 0.97287 0.93199 0.07578 0.18353 0.16542 1.17430 0.81413 0.74060 0.71022 1.00247 0.68023 0.98876 0.20130 0.01887 0.21387 1.17428 0.81419 0.74003 0.71673 0.99956 0.94002 0.74118 0.21611 0.17022 0.05690 1.17429 0.81414 0.74075 0.71179 1.00385 0.68036 0.98887 0.20156 0.01928 0.21108 1.17431 0.81416 0.74345 0.71242 0.77023 0.97125 0.92949 0.07733 0.18160 0.16231 1.17428 0.81419 0.74016 0.71670 0.99915 0.94152 0.73924 0.21452 0.17075 0.05534 0.52513 0.17860 0.51033 0.18485 0.51171 0.19081 0.51035 0.18736 0.51186 0.19369 0.50852 0.21304 0.50630 0.20807 0.50899 0.21605 0.50591 0.19185 0.51112 0.21011 0.51352 0.23498 0.50974 0.20859 0.50562 0.20011 0.51321 0.22068 0.50587 0.19062 0.51332 0.23442 0.51030 0.21034 0.50843 0.21349 0.50888 0.21619 0.50622 0.20868 0.50969 0.20937 0.51320 0.22116 0.50561 0.20081 0.49089 0.14726 -0.1201 1.7309 0.9503 1.9783 5.8507 -60.5854 -58.5616 0.1507 0.0175 -2.9656 43.6161 -22.8199 -20.7962 0.1507 0.0175 -2.9656 -1.9007 0.9008 -0.5220 -0.3243 13.2577 -0.8830 -0.0287 -0.3504 5.1705 -0.0719 -1727.0950 -407.6733 -355.0832 1.3544 0.7087 0.4730 -2.9988 0.1000 -7.5585 -453.8895 -430.1500 -128.8289 7.4127 0.0446 0.0114 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 0 152.10909999999996 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,4,2,3,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:10.4,11.4/rA:36ON4N4CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.125429 0.000000 3.130846 5.250477 0.000000 1.462416 2.636232 2.636497 0.000000 2.520305 1.549620 3.953834 1.555017 0.000000 2.520191 3.954062 1.549543 1.554772 2.520256 0.000000 4.577919 1.539654 6.399163 3.915903 2.483430 4.969134 0.000000 3.072014 1.538007 5.854366 3.291009 2.558097 4.673663 2.494345 0.000000 3.529437 1.531458 5.458744 3.029832 2.551738 4.438626 2.496642 2.498095 0.000000 3.071153 5.850575 1.537954 3.287163 4.675063 2.558268 7.131445 6.073016 6.157142 0.000000 4.580051 6.400557 1.539705 3.916786 4.968565 2.483329 7.349375 7.130999 6.687196 2.494494 0.000000 3.547080 5.461218 1.531432 3.034106 4.437031 2.551445 6.681076 6.173201 5.231208 2.498260 2.496271 0.000000 2.028578 2.852992 2.850824 1.101847 2.179812 2.180410 4.157853 3.677440 2.650704 3.666251 4.160976 2.651787 0.000000 3.454176 2.133238 4.141886 2.184915 1.105005 2.698845 2.527507 3.457338 2.854336 5.152800 4.904727 4.544070 2.532878 0.000000 2.822970 2.138188 4.297525 2.208378 1.105751 2.807764 2.738912 2.661926 3.467086 4.817495 5.187817 5.085983 3.105252 1.789388 0.000000 3.454508 4.142536 2.132939 2.185261 2.694826 1.105012 4.901874 5.150287 4.554653 3.458075 2.529878 2.850166 2.537809 2.401315 3.085021 0.000000 2.818037 4.298252 2.138024 2.207671 2.811857 1.105805 5.194496 4.810043 5.086577 2.665153 2.735003 3.467280 3.105154 3.098500 2.647483 1.789271 0.000000 4.798092 2.168082 6.554043 4.191653 2.660353 5.043695 1.100952 2.763511 3.453871 7.207129 7.398476 7.071581 4.680482 2.746674 2.457502 5.000762 5.035209 0.000000 5.236061 2.160455 7.328310 4.762866 3.443900 5.950153 1.100229 2.659758 2.749717 7.986727 8.358596 7.509954 4.902608 3.581683 3.695148 5.937804 6.196822 1.797766 0.000000 5.061586 2.169808 6.403821 4.122220 2.748467 4.999862 1.100859 3.453615 2.688732 7.343508 7.215948 6.581663 4.206796 2.334505 3.196310 4.697508 5.345883 1.806426 1.799592 0.000000 2.343878 2.161857 5.374733 2.987126 2.813519 4.417866 3.451208 1.098142 2.729413 5.400201 6.765191 5.629017 3.326079 3.837761 3.009997 5.077995 4.605698 3.760053 3.673673 4.294908 0.000000 4.032383 2.153079 6.855993 4.266742 3.494921 5.704023 2.695805 1.100674 2.698672 7.083258 8.157696 7.041568 4.480890 4.255197 3.665818 6.121461 5.895687 3.109003 2.390977 3.674506 1.802835 0.000000 3.430672 2.163657 6.092829 3.668792 2.774780 4.821416 2.708329 1.101317 3.453539 6.225336 7.257755 6.657703 4.307134 3.668561 2.416922 5.314649 4.707006 2.516702 2.967494 3.741779 1.813173 1.796145 0.000000 4.032430 2.164999 5.317601 3.169428 2.724232 4.332395 2.780116 3.458553 1.101332 6.258169 6.390460 4.968447 2.607827 2.602306 3.757509 4.197544 5.104156 3.755223 3.195086 2.515607 3.715649 3.726112 4.297537 0.000000 4.439382 2.148587 6.549496 4.095973 3.485199 5.525837 2.645357 2.753685 1.100611 7.194388 7.787607 6.274641 3.728324 3.757827 4.270967 5.628390 6.127844 3.681156 2.437207 2.904309 3.134839 2.492457 3.734362 1.794872 0.000000 2.965789 2.164580 5.053149 2.794008 2.879059 4.278320 3.453284 2.675665 1.099677 5.582401 6.415846 4.693977 2.258777 3.395233 3.792177 4.594450 4.988219 4.298074 3.703006 3.736178 2.443718 2.962809 3.705445 1.815419 1.790833 0.000000 2.344382 5.368774 2.162092 2.981773 4.418952 2.813270 6.763986 5.402816 5.604141 1.098188 3.451531 2.730812 3.309554 5.077599 4.617407 3.836897 3.014427 6.910944 7.515956 7.089754 4.605702 6.354959 5.639694 5.861261 6.577187 4.910402 0.000000 3.421714 6.088661 2.163511 3.663844 4.824568 2.775491 7.262298 6.217759 6.642410 1.101355 2.707830 3.453573 4.296853 5.323856 4.715464 3.671556 2.420567 7.169722 8.153540 7.533793 5.624849 7.276491 6.174009 6.793600 7.671381 6.173027 1.812979 0.000000 4.034367 6.852347 2.152914 4.263644 5.704733 3.494956 8.156715 7.085661 7.025337 1.100669 2.696407 2.698061 4.470184 6.121787 5.902347 4.255655 3.668259 8.275489 9.001486 8.322113 6.356399 8.064874 7.286302 7.072190 8.055910 6.378303 1.802999 1.796305 0.000000 4.793613 6.553691 2.168197 4.190297 5.043538 2.660031 7.401022 7.198948 7.076116 2.764323 1.100944 3.453603 4.681933 5.009330 5.027632 2.750852 2.452429 7.285561 8.443954 7.329988 6.901108 8.268699 7.157153 6.851567 8.168279 6.886519 3.760474 2.516963 3.110778 0.000000 5.066959 6.408197 2.169843 4.125802 4.998720 2.748737 7.215079 7.346197 6.597312 3.453654 1.100864 2.687634 4.215865 4.698244 5.334918 2.336623 3.191719 7.322413 8.239071 6.919209 7.096634 8.327602 7.528480 6.128668 7.682312 6.447336 4.295193 3.741588 3.674535 1.806449 0.000000 5.239644 7.329349 2.160451 4.763580 5.949664 3.443751 8.357906 7.988284 7.513333 2.659400 1.100232 2.749827 4.904099 5.939100 6.192194 3.583488 3.691939 8.442193 9.340914 8.237578 7.519588 9.004054 8.152462 7.228481 8.608034 7.130936 3.673933 2.965948 2.391184 1.797750 1.799576 0.000000 4.049251 5.320452 2.164934 3.174212 4.327191 2.722503 6.380155 6.273985 4.977742 3.458542 2.780889 1.101337 2.615696 4.181094 5.096158 2.595681 3.755056 6.838676 7.222792 6.108345 5.888198 7.089912 6.804018 4.495885 6.006321 4.611202 3.715997 4.297388 3.726167 3.755363 2.515885 3.197182 0.000000 2.990208 5.056981 2.164867 2.800126 4.279684 2.880628 6.411206 5.605824 4.687025 2.675056 3.453043 1.099677 2.255584 4.584026 4.995069 3.392314 3.795935 6.887202 7.128618 6.430027 4.944285 6.400363 6.199128 4.589718 5.671039 3.974555 2.444625 3.705431 2.960154 4.298219 3.735773 3.702228 1.815337 0.000000 4.457377 6.552058 2.148589 4.099925 5.524469 3.484770 7.781408 7.211464 6.274038 2.755207 2.643764 1.100617 3.728860 5.617962 6.127762 3.753673 4.270759 8.164015 8.604595 7.665946 6.603244 8.073373 7.688204 5.996018 7.293916 5.677339 3.138439 3.735085 2.493451 3.680159 2.900904 2.436251 1.794952 1.790607 0.000000 0.993672 3.454680 3.454674 2.048060 2.761446 2.756561 4.769029 3.147400 4.189665 3.145670 4.762291 4.201940 2.887911 3.756457 2.657687 3.751092 2.646934 4.768009 5.444872 5.363794 2.497543 4.170457 3.184338 4.751522 5.040329 3.760622 2.503501 3.172335 4.171035 4.753784 5.359307 5.439973 4.761498 3.781974 5.053097 0.000000 1.8279440 0.3991214 0.3859600 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= 167 167 167 167 167 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35304 LenC2= 6838 LenP2D= 22641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.71D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 167 167 167 167 167 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -540.472223363492 -540.517011707712 -0.044788344220 -540.707830841052 -0.190819133340 -540.715482132271 -0.007651291219 -540.718230303744 -0.002748171474 -540.718300484966 -0.000070181222 -540.718318147049 -0.000017662082 -540.718095972540 0.000222174509 -540.718096386500 -0.000000413961 -540.718096389388 -0.000000002888 -540.718096421809 -0.000000032421 -540.718096422259 -0.000000000450 -540.718096422400 -0.000000000141 -540.718096422408 -0.000000000008 -540.718096422 14 5.387835440699e+02 -2.945928257394e+03 1.006920245762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288936. IVT= 105310 IEndB= 105310 NGot= 402653184 MDV= 301777569 LenX= 301777569 LenY= 301748904 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.72483631e-02 6.80991086e-01 3.73870986e-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 27 28 29 30 31 32 33 34 35 36 8 7 7 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 1 1 -0.004954682 -0.008034261 -0.014632179 0.018191446 -0.010185808 -0.018386740 -0.018473337 -0.011499162 -0.020403593 -0.005043672 0.012236764 0.011832415 -0.010035490 0.011110043 0.005954415 0.011593233 0.012221155 0.010010063 -0.007491633 0.002755488 0.001810977 0.031427759 -0.007201601 -0.009419113 0.006391476 0.000081875 0.002547477 -0.024847298 -0.004804747 -0.008319827 0.007972722 0.002584658 0.001874460 -0.005030904 -0.000138094 0.003434672 0.000778262 -0.000584120 -0.007252560 0.000808472 0.005101411 0.001740791 -0.000131716 -0.000483117 0.006065400 -0.000670566 0.005219365 0.001660832 -0.000129968 -0.000508420 0.006192657 0.002367917 -0.001310550 0.004478311 0.002612061 -0.000948948 -0.001003864 0.002387793 0.004742533 0.001827783 -0.004629565 -0.001690979 0.006591531 0.007265893 0.001189476 0.001698403 -0.001561097 -0.002970674 -0.000996255 0.000197193 0.005092260 -0.001639561 0.002732196 0.000366071 -0.002384546 -0.002308693 -0.001001684 -0.002187163 0.004579325 -0.001816568 0.005474372 0.001218627 -0.003255962 0.000026621 -0.006568021 0.000666595 0.001587435 -0.002322583 -0.001240130 0.004508015 -0.002312406 0.004743253 0.001817930 -0.002634769 -0.000937055 -0.001070533 -0.000334036 0.005128344 -0.001671004 0.002300526 -0.001126625 -0.002511739 -0.002674627 0.000294890 -0.002465337 -0.000669838 -0.013795677 0.013209452 0.031427759 0.007475465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -540.756238764389 -540.756246979456 -0.000008215067 -540.756246945932 0.000000033525 -540.756247024274 -0.000000078342 -540.756247027973 -0.000000003700 -540.756247028245 -0.000000000271 -540.756247028264 -0.000000000019 -540.756247028 7 5.379642223073e+02 -2.888175840472e+03 9.788511134783e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288936. IVT= 105310 IEndB= 105310 NGot= 402653184 MDV= 301777569 LenX= 301777569 LenY= 301748904 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 -19.053609 -14.401659 -14.401537 -10.265693 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0.180133 0.188421 0.189302 0.219581 0.228320 0.283249 0.346669 0.374059 0.396195 0.438792 0.440811 0.463192 0.525552 0.537062 0.560558 0.569827 0.628165 0.630243 0.640409 0.667929 0.672512 0.674130 0.686860 0.719457 0.733307 0.756206 0.764175 0.795549 0.815039 0.823089 0.827877 0.835508 0.855686 0.862042 0.871309 0.893918 0.897570 0.912905 0.921463 0.925508 0.934259 0.959441 0.983609 0.985428 1.014075 1.034775 1.065725 1.123261 1.242668 1.325193 1.450527 22.166897 22.239062 22.257051 22.300487 22.309243 22.310643 22.311656 22.325112 22.361598 31.169622 31.181857 41.225191 29.117713 22.050630 22.050638 15.959484 15.956762 15.956852 15.955937 15.955938 15.955853 15.955858 15.955754 15.955753 2.395329 1.792756 1.914514 1.572920 1.472576 1.407136 1.434704 1.433529 1.429720 1.587027 1.460454 1.547080 1.321739 1.181723 1.207285 1.203342 1.371062 1.301651 1.362032 1.300563 1.199781 1.056741 1.133011 1.197495 1.279192 1.242490 1.256799 1.224537 1.253070 1.160082 1.185133 1.210790 1.198962 1.192216 1.256119 2.094275 2.317104 1.929013 1.658209 1.522689 1.677516 1.738952 1.734757 1.410005 1.788199 1.759679 1.729084 1.529763 1.465657 2.025534 1.380072 1.274897 1.193172 1.184647 1.147189 1.148936 1.154442 0.997803 1.137340 1.002881 1.414344 1.544425 1.600978 1.545262 1.516167 1.599604 1.721076 1.460000 1.648611 1.662079 1.600532 1.660476 1.244950 1.492924 1.441645 1.432882 1.560333 1.560258 1.591932 1.558429 1.422221 1.490201 1.507501 1.699168 1.798146 1.787800 1.301797 1.820676 1.297488 0.970345 0.919187 1.460617 1.516368 1.812428 1.597144 1.718363 1.703752 1.896625 1.944570 2.341980 2.426840 2.303860 2.306046 2.404762 2.387428 2.726599 2.726612 2.751776 2.894483 3.016605 2.785492 2.986048 3.090337 3.045181 3.061763 3.049508 2.913886 2.697457 2.658841 2.671012 2.795524 2.734738 2.715627 2.508659 2.749348 2.681704 2.693833 2.604450 2.638322 2.607599 2.657182 2.612304 2.659333 2.674133 2.612543 2.695324 2.697166 2.634756 2.878006 2.777942 3.241774 4.446156 3.933262 4.932935 57.400264 57.382773 57.393992 57.395927 57.398428 57.395331 57.398484 57.400593 57.383507 80.068896 80.068228 105.848464 5.379642223073D+02 PT1783.800S Fri Jun 2 03:14:34 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O N N 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 H H -0.381404 -0.070006 -0.075556 -0.061172 -0.498748 -0.494180 -0.540692 -0.544739 -0.569222 -0.545970 -0.536566 -0.565869 0.296267 0.304828 0.297477 0.302286 0.294444 0.278445 0.285633 0.274965 0.302244 0.278764 0.251494 0.281667 0.294266 0.266102 0.303510 0.252262 0.279360 0.278078 0.274927 0.285098 0.280944 0.265638 0.293573 0.361853 2.00000 -10.24390 -10.20638 -10.20618 -10.20325 -10.20314 -10.19876 -10.19869 -1.23014 -1.19561 -1.19308 -1.01600 -0.95331 -0.94353 -0.93990 -0.93625 -0.93613 -0.87999 -0.83409 -0.83032 -0.76802 -0.75326 -0.73962 -0.73390 -0.72751 -0.72635 -0.71043 -0.69173 -0.67615 -0.66254 -0.64170 -0.63931 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1.45053 22.16690 22.23906 22.25705 22.30049 22.30924 22.31064 22.31166 22.32511 22.36160 31.16962 31.18186 41.22519 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 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 -19.05361 -14.40166 -14.40154 -10.26569 -10.24405 -10.24390 -10.20638 -10.20618 -10.20325 -10.20314 -10.19876 -10.19869 -1.23014 -1.19561 -1.19308 -1.01600 -0.95331 -0.94353 -0.93990 -0.93625 -0.93613 -0.87999 -0.83409 -0.83032 -0.76802 -0.75326 -0.73962 -0.73390 -0.72751 -0.72635 -0.71043 -0.69173 -0.67615 -0.66254 -0.64170 -0.63931 -0.63739 -0.62871 -0.62840 -0.62796 -0.61923 -0.61833 -0.61804 -0.61721 -0.61596 -0.61504 -0.61149 -0.56925 -0.51645 -0.27279 -0.24367 -0.24110 -0.21871 -0.20059 -0.19473 -0.19262 -0.18906 -0.18893 -0.18498 -0.18198 -0.17023 -0.15885 -0.15170 -0.13851 -0.13293 -0.12582 -0.12409 -0.11613 -0.11240 -0.10941 -0.10714 -0.10282 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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 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 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 H 1S|2S|14 H 1S|2S|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 1.13235 0.85946 0.94606 0.92036 1.35101 0.95615 1.13399 0.53355 0.21629 0.36698 1.15949 0.83084 0.83038 0.77932 0.97611 1.00543 0.99400 0.19717 0.16866 0.16947 1.15949 0.83084 0.83036 0.77943 0.97608 1.00546 0.99405 0.19717 0.16867 0.16952 1.17441 0.81404 0.73502 0.59537 0.86877 0.74190 0.94334 0.02672 0.00921 0.19073 1.17436 0.81408 0.73066 0.66904 0.76133 0.97221 0.88348 -0.00776 0.26168 0.11409 1.17436 0.81408 0.73060 0.66931 0.76099 0.97282 0.88327 -0.00814 0.26350 0.11288 1.17432 0.81418 0.74047 0.71655 0.84775 0.91515 0.90178 0.12713 0.15315 0.14875 1.17431 0.81419 0.73886 0.72470 0.97648 0.70203 0.99024 0.20396 0.03941 0.19677 1.17429 0.81423 0.73842 0.72436 0.99653 0.94355 0.73370 0.22946 0.17103 0.05223 1.17430 0.81419 0.73886 0.72482 0.97672 0.70211 0.98998 0.20396 0.03936 0.19687 1.17432 0.81418 0.74047 0.71653 0.84822 0.91783 0.89861 0.12727 0.15459 0.14700 1.17429 0.81423 0.73842 0.72413 0.99648 0.94026 0.73701 0.22962 0.16903 0.05392 0.51620 0.20492 0.50756 0.21437 0.50786 0.20906 0.50753 0.21448 0.50783 0.20912 0.50589 0.21694 0.50382 0.21023 0.50600 0.21986 0.50346 0.19672 0.50465 0.21139 0.50675 0.22735 0.50702 0.22296 0.50352 0.20547 0.50740 0.20551 0.50339 0.19621 0.50674 0.22743 0.50465 0.21149 0.50589 0.21706 0.50598 0.21981 0.50381 0.21022 0.50700 0.22284 0.50745 0.20634 0.50351 0.20528 0.47871 0.15224 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 H H H H H H H H H H H H H H H H H H H H H H H H 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0.000004203 0.000003663 0.000007248 0.000001284 -0.000008277 0.000001096 -0.000004077 -0.000001942 0.000008723 -0.000003448 0.000004920 0.000000752 0.000000494 0.000005073 0.000008524 -0.000012932 0.000004732 0.000001647 0.000004169 0.000000546 -0.000000811 0.000003763 -0.000001536 -0.000000506 152.10909999999996 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,4,2,3,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:10.4,11.4/rA:36ON4N4CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000067159 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C9H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 2 1 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,4,2,3,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:10.4,11.4/rA:36ON4N4CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25178.inp" -scrdir="/scratch/" chk=000067159-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 000067159 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 1 1 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 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 1.0078250 1.0078250 0 2 2 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 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| 0.000299 0.000076 0.041563 0.015944 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.809788e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 830.6042511230 168 384 168 49 49 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 0 152.10909999999996 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,4,2,3,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:10.4,11.4/rA:36ON4N4CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.125429 0.000000 3.130846 5.250478 0.000000 1.462416 2.636232 2.636498 0.000000 2.520304 1.549621 3.953834 1.555017 0.000000 2.520190 3.954063 1.549543 1.554773 2.520256 0.000000 4.577919 1.539654 6.399163 3.915902 2.483430 4.969134 0.000000 3.072014 1.538007 5.854366 3.291009 2.558097 4.673663 2.494345 0.000000 3.529438 1.531458 5.458744 3.029832 2.551738 4.438626 2.496642 2.498095 0.000000 3.071153 5.850575 1.537954 3.287163 4.675063 2.558269 7.131446 6.073016 6.157143 0.000000 4.580051 6.400557 1.539704 3.916786 4.968565 2.483328 7.349374 7.130998 6.687196 2.494494 0.000000 3.547080 5.461219 1.531432 3.034106 4.437031 2.551445 6.681077 6.173201 5.231208 2.498260 2.496270 0.000000 2.028578 2.852993 2.850824 1.101846 2.179812 2.180410 4.157853 3.677440 2.650705 3.666251 4.160976 2.651787 0.000000 3.454176 2.133239 4.141886 2.184914 1.105006 2.698844 2.527507 3.457338 2.854335 5.152800 4.904727 4.544070 2.532878 0.000000 2.822969 2.138188 4.297525 2.208378 1.105751 2.807764 2.738912 2.661926 3.467086 4.817496 5.187817 5.085983 3.105251 1.789388 0.000000 3.454508 4.142537 2.132939 2.185261 2.694826 1.105012 4.901874 5.150287 4.554654 3.458076 2.529878 2.850166 2.537809 2.401315 3.085021 0.000000 2.818037 4.298252 2.138024 2.207671 2.811857 1.105804 5.194495 4.810043 5.086578 2.665154 2.735003 3.467280 3.105153 3.098500 2.647483 1.789271 0.000000 4.798092 2.168081 6.554044 4.191653 2.660353 5.043696 1.100950 2.763511 3.453870 7.207130 7.398476 7.071581 4.680482 2.746674 2.457503 5.000763 5.035210 0.000000 5.236061 2.160455 7.328311 4.762866 3.443901 5.950154 1.100229 2.659758 2.749717 7.986727 8.358596 7.509955 4.902608 3.581684 3.695148 5.937805 6.196823 1.797766 0.000000 5.061586 2.169808 6.403822 4.122220 2.748467 4.999862 1.100859 3.453615 2.688732 7.343508 7.215948 6.581664 4.206796 2.334506 3.196310 4.697509 5.345884 1.806426 1.799592 0.000000 2.343879 2.161857 5.374734 2.987126 2.813520 4.417867 3.451208 1.098141 2.729414 5.400202 6.765192 5.629018 3.326080 3.837762 3.009997 5.077996 4.605698 3.760053 3.673673 4.294908 0.000000 4.032383 2.153079 6.855994 4.266742 3.494921 5.704023 2.695805 1.100674 2.698673 7.083258 8.157696 7.041568 4.480891 4.255197 3.665817 6.121461 5.895687 3.109003 2.390977 3.674506 1.802835 0.000000 3.430672 2.163657 6.092829 3.668791 2.774780 4.821416 2.708329 1.101317 3.453540 6.225336 7.257754 6.657703 4.307134 3.668561 2.416921 5.314649 4.707005 2.516702 2.967494 3.741779 1.813173 1.796146 0.000000 4.032430 2.164999 5.317601 3.169427 2.724232 4.332395 2.780117 3.458553 1.101331 6.258170 6.390459 4.968448 2.607828 2.602306 3.757508 4.197545 5.104156 3.755222 3.195086 2.515607 3.715649 3.726112 4.297537 0.000000 4.439383 2.148587 6.549497 4.095973 3.485200 5.525838 2.645358 2.753685 1.100612 7.194388 7.787608 6.274643 3.728325 3.757827 4.270967 5.628391 6.127845 3.681156 2.437207 2.904309 3.134840 2.492457 3.734362 1.794873 0.000000 2.965789 2.164580 5.053149 2.794007 2.879059 4.278319 3.453284 2.675666 1.099678 5.582401 6.415846 4.693977 2.258777 3.395233 3.792176 4.594450 4.988219 4.298074 3.703006 3.736178 2.443719 2.962810 3.705445 1.815418 1.790833 0.000000 2.344381 5.368774 2.162092 2.981773 4.418952 2.813270 6.763986 5.402816 5.604142 1.098188 3.451531 2.730811 3.309553 5.077599 4.617406 3.836897 3.014427 6.910944 7.515956 7.089754 4.605702 6.354959 5.639694 5.861261 6.577188 4.910402 0.000000 3.421714 6.088661 2.163511 3.663844 4.824568 2.775492 7.262298 6.217759 6.642410 1.101354 2.707830 3.453573 4.296852 5.323856 4.715465 3.671556 2.420567 7.169722 8.153541 7.533794 5.624849 7.276491 6.174008 6.793600 7.671381 6.173027 1.812978 0.000000 4.034366 6.852348 2.152914 4.263644 5.704733 3.494957 8.156715 7.085661 7.025337 1.100668 2.696408 2.698060 4.470184 6.121787 5.902346 4.255655 3.668259 8.275489 9.001486 8.322113 6.356399 8.064874 7.286302 7.072190 8.055910 6.378302 1.802998 1.796305 0.000000 4.793612 6.553691 2.168196 4.190297 5.043538 2.660031 7.401021 7.198948 7.076116 2.764324 1.100944 3.453603 4.681933 5.009330 5.027632 2.750852 2.452429 7.285561 8.443955 7.329988 6.901108 8.268699 7.157152 6.851567 8.168280 6.886519 3.760473 2.516963 3.110778 0.000000 5.066959 6.408198 2.169843 4.125802 4.998720 2.748737 7.215078 7.346196 6.597311 3.453654 1.100864 2.687634 4.215864 4.698244 5.334918 2.336622 3.191719 7.322413 8.239071 6.919209 7.096634 8.327602 7.528479 6.128668 7.682312 6.447335 4.295193 3.741588 3.674536 1.806450 0.000000 5.239643 7.329349 2.160450 4.763580 5.949664 3.443751 8.357906 7.988283 7.513333 2.659400 1.100232 2.749826 4.904098 5.939100 6.192194 3.583488 3.691939 8.442193 9.340915 8.237578 7.519588 9.004054 8.152462 7.228481 8.608035 7.130936 3.673932 2.965948 2.391184 1.797751 1.799577 0.000000 4.049251 5.320452 2.164935 3.174212 4.327191 2.722503 6.380155 6.273984 4.977742 3.458543 2.780889 1.101337 2.615696 4.181094 5.096158 2.595681 3.755056 6.838676 7.222793 6.108346 5.888199 7.089912 6.804018 4.495885 6.006321 4.611201 3.715997 4.297388 3.726167 3.755363 2.515885 3.197182 0.000000 2.990208 5.056982 2.164867 2.800126 4.279685 2.880628 6.411207 5.605824 4.687025 2.675056 3.453043 1.099677 2.255584 4.584026 4.995070 3.392315 3.795935 6.887203 7.128619 6.430028 4.944286 6.400364 6.199128 4.589719 5.671040 3.974555 2.444625 3.705431 2.960154 4.298220 3.735773 3.702228 1.815337 0.000000 4.457377 6.552059 2.148589 4.099925 5.524469 3.484770 7.781408 7.211464 6.274038 2.755207 2.643764 1.100616 3.728860 5.617962 6.127763 3.753673 4.270759 8.164015 8.604595 7.665947 6.603245 8.073374 7.688205 5.996018 7.293917 5.677339 3.138439 3.735085 2.493451 3.680160 2.900904 2.436251 1.794953 1.790606 0.000000 0.993671 3.454680 3.454674 2.048060 2.761446 2.756562 4.769028 3.147399 4.189665 3.145671 4.762291 4.201940 2.887910 3.756457 2.657687 3.751092 2.646934 4.768009 5.444872 5.363794 2.497543 4.170457 3.184337 4.751522 5.040329 3.760622 2.503501 3.172335 4.171034 4.753784 5.359307 5.439973 4.761498 3.781974 5.053097 0.000000 C9H24N2O(2+) 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 0 152.10909999999996 AuxInfo=1/0/N:7,8,9,10,11,12,5,6,4,2,3,1/E:(1,2,3,4,5,6)(7,8)(10,11)/CRV:10.4,11.4/rA:36ON4N4CCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s2s4;s3s4;s2;s2;s2;s3;s3;s3;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8279440 0.3991214 0.3859600 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 35304 LenC2= 6838 LenP2D= 22641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.71D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 167 167 167 167 167 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -540.515080305163 -540.550331589023 -0.035251283860 -540.744780315117 -0.194448726094 -540.753130357788 -0.008350042670 -540.755997731934 -0.002867374146 -540.756129181335 -0.000131449402 -540.756147085800 -0.000017904464 -540.756299016415 -0.000151930616 -540.756299325382 -0.000000308966 -540.756299350105 -0.000000024723 -540.756299390000 -0.000000039895 -540.756299390686 -0.000000000686 -540.756299390818 -0.000000000133 -540.756299390825 -0.000000000006 -540.756299391 14 5.379639326081e+02 -2.888175390948e+03 9.788509078264e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289224. IVT= 105598 IEndB= 105598 NGot= 402653184 MDV= 301777281 LenX= 301777281 LenY= 301748616 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= 14196 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103193964. 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= 14196 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= 5.83D-15 1.00D-09 XBig12= 8.83D+01 1.92D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.83D-15 1.00D-09 XBig12= 5.74D+00 4.48D-01. 108 vectors produced by pass 2 Test12= 5.83D-15 1.00D-09 XBig12= 8.30D-03 1.11D-02. 108 vectors produced by pass 3 Test12= 5.83D-15 1.00D-09 XBig12= 6.22D-07 7.03D-05. 26 vectors produced by pass 4 Test12= 5.83D-15 1.00D-09 XBig12= 3.50D-11 7.18D-07. 3 vectors produced by pass 5 Test12= 5.83D-15 1.00D-09 XBig12= 2.63D-15 5.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 461 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.352 0.000 100.346 0.009 -1.027 98.184 169.789 0.023 166.225 0.013 -1.009 161.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1651.600S Fri Jun 2 03:21:32 2017 -19.05361 -14.40166 -14.40154 -10.26570 -10.24407 -10.24392 -10.20638 -10.20618 -10.20325 -10.20315 -10.19876 -10.19869 -1.23015 -1.19562 -1.19308 -1.01601 -0.95332 -0.94353 -0.93990 -0.93625 -0.93613 -0.87999 -0.83409 -0.83033 -0.76802 -0.75326 -0.73962 -0.73391 -0.72751 -0.72635 -0.71043 -0.69173 -0.67615 -0.66255 -0.64170 -0.63932 -0.63739 -0.62871 -0.62840 -0.62796 -0.61923 -0.61832 -0.61804 -0.61721 -0.61597 -0.61504 -0.61149 -0.56925 -0.51646 -0.27280 -0.24368 -0.24111 -0.21872 -0.20059 -0.19473 -0.19261 -0.18906 -0.18893 -0.18498 -0.18198 -0.17024 -0.15886 -0.15170 -0.13852 -0.13294 -0.12583 -0.12410 -0.11614 -0.11241 -0.10942 -0.10716 -0.10283 -0.10102 -0.09824 -0.09346 -0.08317 -0.07839 -0.06548 -0.04779 -0.04744 -0.04259 -0.03371 -0.03333 -0.02699 -0.01389 0.02331 0.02587 0.02988 0.03185 0.04237 0.04391 0.04558 0.04748 0.04893 0.06371 0.07145 0.07671 0.07698 0.08114 0.08250 0.09500 0.12102 0.12401 0.13573 0.15220 0.18012 0.18839 0.18928 0.21956 0.22831 0.28324 0.34667 0.37407 0.39622 0.43877 0.44080 0.46319 0.52554 0.53705 0.56055 0.56981 0.62815 0.63025 0.64041 0.66792 0.67251 0.67413 0.68686 0.71944 0.73329 0.75620 0.76417 0.79554 0.81504 0.82307 0.82788 0.83551 0.85568 0.86204 0.87131 0.89392 0.89757 0.91290 0.92146 0.92550 0.93425 0.95944 0.98360 0.98543 1.01407 1.03478 1.06572 1.12325 1.24266 1.32517 1.45051 22.16689 22.23906 22.25705 22.30049 22.30924 22.31064 22.31165 22.32510 22.36159 31.16962 31.18185 41.22518 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 H H H H H H H H H H H H H H H H H H H H H H H H -0.416087 -0.110740 -0.110960 -0.099626 -0.373425 -0.373905 -0.539309 -0.560969 -0.577880 -0.561193 -0.539080 -0.577458 0.278975 0.278153 0.283117 0.278061 0.283088 0.277184 0.285969 0.274156 0.299819 0.283973 0.265895 0.270046 0.291024 0.287118 0.300390 0.265818 0.283875 0.277061 0.274222 0.285987 0.270194 0.286238 0.291225 0.369043 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.047043 -0.110740 -0.110960 0.179349 0.187845 0.187243 0.298001 0.288719 0.270308 0.288890 0.298190 0.270200 2.00000 -5.61387010e-03 -8.64439746e-01 -5.29622916e-01 1.27352014e+02 3.68521322e-04 1.00345822e+02 9.23612360e-03 -1.02692020e+00 9.81835591e+01 -0.0004 -0.0002 0.0002 2.2308 11.7013 13.9286 26.2828 58.2806 82.5979 1 2 3 4 5 6 7 8 9 10 11 12 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