Gaussian 09 GINC-KIMIK2021 CBGUSER 000022885 EM64L-G09RevD.01 28-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 262.19809999999984 0 1 AuxInfo=1/0/N:11,17,18,6,21,20,15,19,16,14,12,5,8,13,10,7,9,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1/rA:44OO1NCCCC3CC3C3CC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s1s2s4;s7;s6;s7;s10;s10;s12;s13s15;s3;s3;s13;s14;s19s20;s5;s5;s6;s6;s8;s8;s11;s11;s11;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s1;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4999.inp" -scrdir="/scratch/" chk=000022885.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 000022885 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 16 16 14 12 12 12 12 12 12 12 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 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 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 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 9 42 9 8 17 18 5 6 7 9 8 22 23 11 24 25 10 12 26 27 13 14 28 29 30 15 31 16 19 20 32 16 33 34 35 36 37 38 39 40 21 41 21 43 44 1.3598 0.9809 1.2237 1.4608 1.4631 1.463 1.5661 1.5633 1.547 1.5432 1.5358 1.0963 1.0975 1.5259 1.0855 1.0973 1.3789 1.3733 1.095 1.0942 1.4151 1.4044 1.0955 1.0937 1.0934 1.3917 1.0806 1.4045 1.4045 1.3952 1.0794 1.3951 1.0864 1.088 1.0941 1.0961 1.0972 1.0958 1.0961 1.0958 1.3951 1.088 1.3918 1.0863 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 9 8 8 17 5 5 5 6 6 7 4 4 4 8 8 22 4 4 4 11 11 24 4 4 10 3 3 3 5 5 26 1 1 2 7 7 13 6 6 6 28 28 29 7 7 15 10 10 16 10 10 20 12 12 16 13 13 15 3 3 3 35 35 36 3 3 3 38 38 39 13 13 21 14 14 21 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 42 17 18 18 6 7 9 7 9 9 8 22 23 22 23 23 11 24 25 24 25 25 10 12 12 5 26 27 26 27 27 2 4 4 13 14 14 28 29 30 29 30 30 15 31 31 16 19 19 20 32 32 16 33 33 15 34 34 35 36 37 36 37 37 38 39 40 39 40 40 21 41 41 21 43 43 20 44 44 111.8281 110.513 110.5181 110.3947 110.9657 113.5779 106.5751 108.8769 108.3346 108.338 115.3973 106.5097 110.6159 108.9202 106.933 108.2826 115.3109 117.7027 109.4745 105.7758 105.5955 101.5031 120.2793 115.4674 124.2533 109.9853 110.1031 107.9909 111.3282 109.5025 107.8447 122.7798 111.6574 125.562 117.5291 123.1993 119.2716 109.8264 111.7197 111.8494 107.4159 107.2006 108.6285 118.2116 126.4039 115.3835 119.2843 119.2809 121.4348 120.6853 125.7183 113.068 120.0481 120.0921 119.8597 120.6736 120.5351 118.7913 112.0355 112.6298 110.2889 109.4356 104.6031 107.4467 110.6143 112.1781 110.6559 108.3634 106.4552 108.3676 120.6752 120.5405 118.7842 120.0394 120.0591 119.8758 120.0475 119.9456 120.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 42 42 17 17 17 18 18 18 8 8 8 18 18 18 8 8 8 17 17 17 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 6 6 9 9 5 5 6 6 7 7 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 12 12 4 4 10 10 7 7 14 14 7 7 13 13 7 7 31 31 10 10 19 19 10 10 16 16 10 10 32 32 12 12 33 33 13 13 41 41 14 14 43 43 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 9 9 8 8 8 8 8 8 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 21 2 4 5 26 27 5 26 27 35 36 37 35 36 37 38 39 40 38 39 40 8 22 23 8 22 23 8 22 23 11 24 25 11 24 25 11 24 25 10 12 10 12 10 12 1 2 1 2 1 2 3 26 27 3 26 27 3 26 27 28 29 30 28 29 30 28 29 30 13 14 13 14 15 31 15 31 16 19 16 19 20 32 20 32 16 33 16 33 15 34 15 34 21 41 21 41 21 43 21 43 13 34 13 34 20 44 20 44 19 44 19 44 0.1055 179.7802 -61.8276 61.2131 178.7263 175.6722 -61.2872 56.226 73.8411 -50.0516 -170.0798 -163.5866 72.5207 -47.5075 -176.9156 61.9646 -59.1897 60.515 -60.6047 178.241 54.8678 175.8719 -66.6712 177.9105 -61.0855 56.3715 -62.8762 58.1278 175.5848 63.1925 -170.792 -55.6678 -62.5203 63.4953 178.6194 179.8602 -54.1243 60.9999 178.1852 -1.8001 -57.6331 122.3815 59.9843 -120.0011 87.7717 -92.5646 -31.6952 147.9685 -149.659 30.0047 -179.5164 58.1653 -60.9964 60.795 -61.5234 179.315 -56.0133 -178.3316 62.5067 -177.3101 63.6053 -58.4123 50.7779 -68.3068 169.6756 -56.3199 -175.4045 62.5779 179.9935 0.0042 -0.0225 179.9883 -179.9787 0.416 0.0365 -179.5687 -0.0048 -179.99 179.9848 -0.0003 -179.9983 -8.9299 0.0127 171.081 -0.0228 -179.9288 179.6255 -0.2804 0.0169 179.9883 -179.9983 -0.0269 -0.0211 -179.9051 179.9941 0.1101 -0.0037 178.1498 -172.129 6.0245 -0.0029 -179.9748 179.9033 -0.0686 0.0303 -179.5491 179.9163 0.3369 -0.0178 179.5614 -178.1747 1.4044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13368 LenP2D= 42808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.48D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00214 0.00236 0.00432 0.00538 0.00709 0.00857 0.00903 0.01222 0.01622 0.01976 0.02024 0.02045 0.02090 0.02091 0.02112 0.02149 0.02164 0.02171 0.02175 0.02181 0.02209 0.02275 0.02367 0.02441 0.03369 0.03471 0.03921 0.04457 0.04580 0.04717 0.04776 0.05360 0.05406 0.05542 0.05663 0.06439 0.07053 0.07078 0.07456 0.07519 0.07624 0.08642 0.08792 0.09312 0.12437 0.12503 0.12693 0.14900 0.15751 0.15767 0.15965 0.15983 0.15997 0.16000 0.16000 0.16000 0.16002 0.16014 0.16021 0.16038 0.16055 0.16089 0.16135 0.16226 0.16556 0.17716 0.18041 0.18971 0.21263 0.22015 0.22075 0.22363 0.22832 0.23614 0.23908 0.24702 0.24898 0.25183 0.25843 0.26765 0.27330 0.28941 0.29725 0.31275 0.31987 0.33814 0.33973 0.33987 0.34128 0.34134 0.34140 0.34168 0.34183 0.34199 0.34279 0.34418 0.34432 0.34492 0.34560 0.35044 0.35067 0.35227 0.35241 0.35265 0.35409 0.35598 0.36109 0.36566 0.36724 0.38023 0.38691 0.41548 0.43251 0.43959 0.44147 0.45651 0.45948 0.46085 0.46674 0.47030 0.50996 0.51283 0.51974 0.62039 0.92744 RFO step: Lambda=-3.40953264D-08. 1 2 3 0.00165488 0.00000267 0.00000000 0.00000159 0.00000005 0.00000005 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 2.66593 1.88361 2.36117 2.80410 2.79439 2.79304 2.97339 2.96738 2.94377 2.91894 2.91694 2.08773 2.08448 2.91744 2.08524 2.08622 2.75020 2.64788 2.11797 2.08919 2.74791 2.71924 2.08863 2.08743 2.08844 2.69872 2.06337 2.70691 2.71131 2.63910 2.06454 2.62873 2.06991 2.07200 2.08337 2.11657 2.08743 2.08807 2.11712 2.08734 2.63460 2.07260 2.69904 2.07057 2.06993 1.88473 1.97748 1.95652 1.94284 1.93063 1.94449 1.80388 1.92084 1.96817 1.89326 2.00248 1.87931 1.91383 1.91771 1.86589 1.88151 1.99107 1.90141 1.90259 1.89564 1.91989 1.84770 2.11797 2.10058 2.06380 1.94491 1.94279 1.87202 1.92794 1.90957 1.86370 2.10406 1.98871 2.18909 2.07862 2.16173 2.04281 1.91622 1.94517 1.96043 1.88079 1.87326 1.88482 2.13676 2.09659 2.04983 2.09472 2.09360 2.09486 2.12478 2.09966 2.05874 2.09736 2.08112 2.10471 2.09508 2.07712 2.11098 1.93156 1.97019 1.90924 1.88311 1.87992 1.88714 1.91202 1.98132 1.91661 1.88097 1.88446 1.88575 2.11518 2.06567 2.10234 2.10733 2.08787 2.08799 2.08267 2.10495 2.09556 0.00097 -3.08828 -1.27027 0.89050 2.92332 2.79601 -1.32641 0.70641 1.00846 -1.10415 3.07708 -3.05065 1.11993 -0.98203 -3.06024 1.11951 -0.99337 0.98755 -1.11589 3.05442 1.04389 -3.09843 -1.05576 -3.09676 -0.95590 1.08677 -1.06708 1.07378 3.11645 1.01314 3.13429 -1.14030 -1.14309 0.97805 2.98665 3.02350 -1.13854 0.87006 2.95125 -0.23507 -1.18380 1.91307 0.97699 -2.20933 1.94209 -1.14419 -0.14324 3.05366 -2.27543 0.92147 -3.10821 1.00582 -1.04099 1.05496 -1.11420 3.12217 -0.98226 3.13177 1.08496 3.04272 0.96016 -1.15760 0.91839 -1.16416 3.00126 -1.09642 3.10421 0.98645 3.09278 -0.05467 -0.00501 3.13073 -3.09220 0.05181 0.00604 -3.13313 0.00027 3.13799 -3.13587 0.00186 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0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00008 0.00006 -0.00005 0.00001 0.00006 0.00005 -0.00013 0.00001 0.00003 -0.00001 0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00002 -0.00003 0.00016 0.00009 0.00020 0.00040 0.00032 0.00040 0.00051 0.00045 0.00018 0.00028 0.00022 0.00006 0.00007 0.00009 0.00029 0.00030 0.00031 -0.00030 -0.00030 -0.00033 -0.00023 -0.00022 -0.00026 -0.00034 -0.00033 -0.00037 0.00003 0.00006 0.00010 -0.00007 -0.00004 0.00000 -0.00001 0.00002 0.00005 -0.00005 0.00015 0.00001 0.00021 0.00005 0.00025 0.00018 0.00027 0.00020 0.00029 0.00019 0.00028 -0.00211 -0.00225 -0.00207 -0.00203 -0.00217 -0.00199 -0.00204 -0.00218 -0.00200 -0.00092 -0.00091 -0.00093 -0.00093 -0.00093 -0.00094 -0.00099 -0.00099 -0.00100 0.00016 0.00015 -0.00003 -0.00005 -0.00012 0.00004 0.00007 0.00023 -0.00003 -0.00005 -0.00001 -0.00003 0.00003 0.00003 0.00001 0.00001 -0.00005 -0.00002 -0.00020 -0.00017 0.00005 0.00001 0.00007 0.00003 0.00003 0.00002 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00003 -0.00003 -0.00004 0.00002 0.00001 -0.00001 -0.00001 0.00011 0.00010 -0.00009 -0.00007 0.00009 0.00002 0.00000 -0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00006 0.00001 -0.00005 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00002 -0.00006 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 -0.00021 -0.00032 -0.00005 -0.00001 0.00009 -0.00005 0.00007 0.00003 -0.00013 -0.00032 -0.00001 0.00001 0.00012 0.00018 0.00002 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00024 -0.00006 0.00002 0.00000 -0.00017 -0.00005 -0.00003 0.00005 -0.00001 0.00000 -0.00002 0.00001 0.00004 0.00000 -0.00005 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00009 0.00000 -0.00001 0.00000 0.00012 0.00004 -0.00017 -0.00006 0.00011 0.00001 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00008 -0.00026 0.00089 0.00103 0.00095 0.00141 0.00155 0.00147 0.00242 0.00250 0.00242 0.00176 0.00185 0.00176 -0.00026 -0.00032 -0.00026 0.00033 0.00028 0.00033 -0.00083 -0.00088 -0.00085 -0.00068 -0.00074 -0.00071 -0.00082 -0.00088 -0.00085 -0.00004 -0.00007 -0.00003 -0.00020 -0.00023 -0.00019 -0.00010 -0.00012 -0.00008 0.00011 0.00030 0.00022 0.00040 0.00020 0.00039 0.00029 0.00010 0.00032 0.00013 0.00031 0.00012 -0.00228 -0.00238 -0.00222 -0.00214 -0.00224 -0.00208 -0.00234 -0.00244 -0.00227 -0.00037 -0.00038 -0.00036 -0.00038 -0.00039 -0.00037 -0.00040 -0.00040 -0.00038 0.00009 0.00007 -0.00009 -0.00011 -0.00009 0.00004 0.00009 0.00022 0.00002 -0.00003 0.00004 -0.00001 0.00004 0.00007 0.00002 0.00005 -0.00001 0.00000 -0.00014 -0.00013 0.00006 0.00002 0.00011 0.00007 0.00000 -0.00002 -0.00005 -0.00007 -0.00001 0.00000 -0.00004 -0.00003 -0.00006 -0.00002 -0.00007 -0.00003 0.00001 0.00002 0.00002 0.00004 0.00000 -0.00002 -0.00002 -0.00003 2.66595 1.88362 2.36116 2.80408 2.79450 2.79314 2.97329 2.96731 2.94386 2.91896 2.91695 2.08768 2.08446 2.91745 2.08523 2.08621 2.75018 2.64787 2.11803 2.08920 2.74787 2.71926 2.08861 2.08744 2.08844 2.69871 2.06337 2.70690 2.71129 2.63910 2.06453 2.62873 2.06991 2.07200 2.08338 2.11658 2.08739 2.08804 2.11705 2.08735 2.63460 2.07259 2.69901 2.07057 2.06993 1.88470 1.97727 1.95620 1.94279 1.93063 1.94458 1.80383 1.92091 1.96820 1.89313 2.00216 1.87930 1.91384 1.91784 1.86607 1.88153 1.99104 1.90145 1.90258 1.89562 1.91990 1.84772 2.11798 2.10056 2.06382 1.94516 1.94274 1.87204 1.92795 1.90940 1.86365 2.10404 1.98876 2.18907 2.07863 2.16172 2.04283 1.91626 1.94517 1.96038 1.88077 1.87327 1.88483 2.13674 2.09663 2.04981 2.09472 2.09359 2.09486 2.12477 2.09966 2.05875 2.09736 2.08111 2.10471 2.09509 2.07710 2.11099 1.93156 1.97009 1.90924 1.88310 1.87992 1.88726 1.91206 1.98115 1.91656 1.88108 1.88447 1.88582 2.11517 2.06568 2.10233 2.10732 2.08787 2.08799 2.08268 2.10494 2.09555 0.00090 -3.08854 -1.26938 0.89153 2.92427 2.79742 -1.32486 0.70788 1.01088 -1.10165 3.07949 -3.04888 1.12177 -0.98027 -3.06050 1.11919 -0.99363 0.98788 -1.11561 3.05475 1.04307 -3.09931 -1.05661 -3.09744 -0.95664 1.08606 -1.06791 1.07290 3.11560 1.01310 3.13422 -1.14033 -1.14330 0.97782 2.98646 3.02341 -1.13866 0.86998 2.95136 -0.23477 -1.18359 1.91347 0.97719 -2.20894 1.94238 -1.14409 -0.14292 3.05379 -2.27512 0.92159 -3.11049 1.00344 -1.04321 1.05281 -1.11645 3.12009 -0.98459 3.12933 1.08269 3.04235 0.95978 -1.15796 0.91801 -1.16455 3.00089 -1.09681 3.10380 0.98606 3.09287 -0.05460 -0.00510 3.13062 -3.09229 0.05185 0.00613 -3.13291 0.00029 3.13796 -3.13583 0.00185 -3.13555 0.00174 0.00028 3.13757 -0.00213 3.14123 3.13698 -0.00285 0.00379 -3.14157 -3.13389 0.00395 -0.00133 -3.13977 3.13634 -0.00209 -0.00297 3.13855 -3.14036 0.00116 -0.00296 -3.14072 3.13684 -0.00092 -0.00133 -3.14019 3.13704 -0.00182 0.00349 -3.14083 -3.13803 0.00083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.009174 0.001655 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.438275e-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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 9 42 9 8 17 18 5 6 7 9 8 22 23 11 24 25 10 12 26 27 13 14 28 29 30 15 31 16 19 20 32 16 33 34 35 36 37 38 39 40 21 41 21 43 44 1.4108 0.9968 1.2495 1.4839 1.4787 1.478 1.5734 1.5703 1.5578 1.5446 1.5436 1.1048 1.1031 1.5438 1.1035 1.104 1.4553 1.4012 1.1208 1.1056 1.4541 1.439 1.1053 1.1046 1.1052 1.4281 1.0919 1.4324 1.4348 1.3966 1.0925 1.3911 1.0954 1.0965 1.1025 1.12 1.1046 1.105 1.1203 1.1046 1.3942 1.0968 1.4283 1.0957 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 9 8 8 17 5 5 5 6 6 7 4 4 4 8 8 22 4 4 4 11 11 24 4 4 10 3 3 3 5 5 26 1 1 2 7 7 13 6 6 6 28 28 29 7 7 15 10 10 16 10 10 20 12 12 16 13 13 15 3 3 3 35 35 36 3 3 3 38 38 39 13 13 21 14 14 21 19 19 20 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 42 17 18 18 6 7 9 7 9 9 8 22 23 22 23 23 11 24 25 24 25 25 10 12 12 5 26 27 26 27 27 2 4 4 13 14 14 28 29 30 29 30 30 15 31 31 16 19 19 20 32 32 16 33 33 15 34 34 35 36 37 36 37 37 38 39 40 39 40 40 21 41 41 21 43 43 20 44 44 107.9873 113.3014 112.1004 111.3168 110.6172 111.4112 103.3548 110.056 112.7681 108.4758 114.7335 107.6763 109.6543 109.8768 106.9078 107.8023 114.0801 108.9426 109.0105 108.6123 110.0015 105.8656 121.3508 120.3541 118.2471 111.4354 111.3139 107.2588 110.463 109.4104 106.7824 120.554 113.9448 125.4254 119.0964 123.8582 117.0445 109.7914 111.45 112.3243 107.7612 107.3297 107.9921 122.4275 120.1258 117.4466 120.0188 119.9544 120.0264 121.7408 120.3019 117.9569 120.1697 119.2394 120.5908 120.0394 119.01 120.9502 110.6705 112.8834 109.3911 107.894 107.7117 108.1251 109.5505 113.5213 109.8139 107.7717 107.9717 108.0453 121.1907 118.3539 120.4551 120.7409 119.6261 119.633 119.3284 120.6049 120.0665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 42 42 17 17 17 18 18 18 8 8 8 18 18 18 8 8 8 17 17 17 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 6 6 9 9 5 5 6 6 7 7 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 4 4 12 12 4 4 10 10 7 7 14 14 7 7 13 13 7 7 31 31 10 10 19 19 10 10 16 16 10 10 32 32 12 12 33 33 13 13 41 41 14 14 43 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 9 9 8 8 8 8 8 8 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 16 16 16 16 21 21 21 21 21 21 21 2 4 5 26 27 5 26 27 35 36 37 35 36 37 38 39 40 38 39 40 8 22 23 8 22 23 8 22 23 11 24 25 11 24 25 11 24 25 10 12 10 12 10 12 1 2 1 2 1 2 3 26 27 3 26 27 3 26 27 28 29 30 28 29 30 28 29 30 13 14 13 14 15 31 15 31 16 19 16 19 20 32 20 32 16 33 16 33 15 34 15 34 21 41 21 41 21 43 21 43 13 34 13 34 20 44 20 44 19 44 19 0.0557 -176.9457 -72.7811 51.0217 167.494 160.1993 -75.9978 40.4745 57.7806 -63.2631 176.3035 -174.7893 64.167 -56.2664 -175.3386 64.1431 -56.9159 56.5825 -63.9359 175.0052 59.8106 -177.5267 -60.4904 -177.4315 -54.7688 62.2674 -61.1394 61.5233 178.5596 58.0489 179.5813 -65.3342 -65.4945 56.038 171.1225 173.2338 -65.2337 49.8508 169.0939 -13.4684 -67.8269 109.6107 55.9772 -126.5851 111.2735 -65.5574 -8.2072 174.9619 -130.3726 52.7965 -178.0871 57.6294 -59.6442 60.4445 -63.839 178.8874 -56.2791 179.4374 62.1638 174.335 55.0133 -66.3256 52.6202 -66.7015 171.9596 -62.8202 177.8581 56.5192 177.2032 -3.1323 -0.2869 179.3777 -177.1702 2.9687 0.3458 -179.5153 0.0153 179.7937 -179.672 0.1065 -179.656 0.0959 0.0149 179.7668 -0.1211 179.9794 179.7435 -0.156 0.2136 -179.9995 -179.5647 0.2222 -0.0761 -179.8945 179.7023 -0.116 -0.1696 179.8256 -179.9271 0.0681 -0.1661 -179.9489 179.732 -0.0508 -0.077 -179.9208 179.7375 -0.1062 0.2004 -179.955 -179.7949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:11,17,18,6,21,20,15,19,16,14,12,5,8,13,10,7,9,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1/rA:44OO1NCCCC3CC3C3CC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s1s2s4;s7;s6;s7;s10;s10;s12;s13s15;s3;s3;s13;s14;s19s20;s5;s5;s6;s6;s8;s8;s11;s11;s11;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s1;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269029 0.000000 4.448774 5.102823 0.000000 2.404070 2.464852 3.885511 0.000000 3.148340 3.267525 2.454854 1.566108 0.000000 2.653915 3.638907 4.419229 1.563276 2.578476 0.000000 3.656112 2.851676 5.058064 1.547043 2.604666 2.530235 0.000000 3.069907 3.967426 1.460786 2.621975 1.535847 3.078394 3.994168 0.000000 1.359838 1.223710 4.366127 1.543201 2.492601 2.518542 2.505408 3.056785 0.000000 4.066178 3.191680 6.333735 2.538895 3.889058 3.045015 1.378917 5.152479 3.042977 0.000000 4.147632 4.975567 4.756950 2.609928 3.150874 1.525869 3.091854 3.709971 3.922437 3.646609 0.000000 4.734498 3.692940 5.026169 2.471133 2.771226 3.560482 1.373324 4.305238 3.518512 2.432936 3.728669 0.000000 5.444585 4.262038 7.436449 3.824380 4.988064 4.357639 2.389104 6.374512 4.348799 1.415129 4.672024 2.808521 0.000000 3.630814 3.244674 6.797682 2.932358 4.483013 2.966503 2.448361 5.451959 2.993679 1.404398 3.847907 3.724107 2.432778 0.000000 5.942109 4.635231 6.340087 3.761821 4.156315 4.715125 2.372715 5.691129 4.676893 2.808674 4.721285 1.391681 2.432785 4.212999 0.000000 6.235969 4.869942 7.423036 4.285346 5.079341 5.035031 2.739481 6.584159 5.010171 2.433050 5.119434 2.414051 1.404531 3.712222 1.395149 0.000000 4.899993 4.985791 1.463076 4.340813 2.887113 5.275294 5.295910 2.402571 4.581200 6.597845 5.762928 5.063823 7.580054 7.194290 6.272120 7.424586 0.000000 5.052740 6.105544 1.462972 5.021757 3.761255 5.283279 6.340586 2.402560 5.314979 7.544294 5.627339 6.436795 8.729358 7.832858 7.771705 8.812392 2.402645 0.000000 6.246438 5.123525 8.725372 4.971806 6.270835 5.286706 3.673689 7.581783 5.289989 2.432956 5.622866 4.212924 1.404471 2.788725 3.723854 2.450061 8.899464 9.967868 0.000000 4.761949 4.321195 8.187092 4.327452 5.876848 4.223185 3.712763 6.826518 4.255009 2.432813 4.963996 4.865691 2.808517 1.395151 5.060716 4.212979 8.570721 9.193906 2.414082 0.000000 5.963964 5.149567 9.053255 5.174101 6.643165 5.233738 4.186627 7.775248 5.253320 2.808558 5.747272 5.060684 2.432724 2.414015 4.865455 3.723846 9.335496 10.173196 1.395115 1.391760 0.000000 3.533739 3.020193 2.699218 2.151859 1.096335 3.497966 2.811840 2.157018 2.650155 4.106913 4.150791 2.694251 5.059259 4.839643 3.980617 4.993260 2.527591 4.076281 6.373767 6.198717 6.856257 0.000000 4.121225 4.226703 2.630659 2.206232 1.097463 2.882361 2.839741 2.131921 3.463755 4.164583 2.884407 2.649139 5.097051 4.930068 3.938477 4.990881 3.198573 3.971951 6.428429 6.294325 6.936260 1.777994 0.000000 2.808016 3.819402 5.443223 2.280357 3.570037 1.085536 2.899611 4.051999 2.817637 2.902514 2.099362 4.125020 4.195137 2.366838 5.102694 5.129536 6.263642 6.232260 4.866462 3.434041 4.562479 4.387478 3.925780 0.000000 2.372074 3.971048 4.036688 2.188983 2.774856 1.097292 3.484818 2.676746 2.752571 4.058878 2.105371 4.447693 5.412592 3.815529 5.691281 6.091278 5.052681 4.636114 6.310769 5.018696 6.147969 3.748849 3.194241 1.690419 0.000000 2.466474 3.539995 2.105382 2.882691 2.186627 3.411160 4.331461 1.095044 2.724604 5.350688 4.378729 4.823446 6.636835 5.461830 6.199123 6.981349 2.664559 2.665187 7.759821 6.786496 7.824245 2.519841 3.059929 4.207269 2.883444 0.000000 3.229528 4.571180 2.078106 2.875723 2.162904 2.733639 4.293358 1.094193 3.481351 5.334220 3.167812 4.746999 6.602379 5.483632 6.117263 6.918617 3.339902 2.591937 7.739591 6.814137 7.830696 3.061206 2.469441 3.678484 2.091583 1.769384 0.000000 4.645574 5.783382 5.436008 3.542919 4.111060 2.159270 4.081321 4.401366 4.677409 4.425758 1.095543 4.795360 5.425674 4.364567 5.716734 5.988740 6.578606 6.095227 6.201780 5.305724 6.151402 5.153639 3.871269 2.366277 2.403727 5.005748 3.645845 0.000000 4.779323 5.185193 5.478438 2.916769 3.605374 2.181688 2.810801 4.488609 4.300832 3.182495 1.093744 3.311568 3.948831 3.604692 4.042235 4.314666 6.329076 6.493186 4.874820 4.602968 5.153913 4.453077 3.218081 2.508588 3.040360 5.172597 4.112019 1.764589 0.000000 4.524027 5.333601 4.039335 2.879345 2.832211 2.183058 3.488984 3.258361 4.278339 4.342653 1.093431 3.796256 5.318485 4.741267 4.866423 5.527653 5.116611 4.910850 6.407696 5.938800 6.673968 3.853616 2.289437 3.028374 2.474302 4.128979 2.706415 1.761899 1.776487 0.000000 4.961968 4.068002 4.298163 2.731188 2.378960 3.878172 2.194338 3.854306 3.823359 3.438926 3.943649 1.080590 3.886588 4.640264 2.096130 3.360024 4.246929 5.747799 5.291004 5.860303 6.129245 2.167586 2.054910 4.651910 4.591229 4.494256 4.399874 5.034214 3.704687 3.706510 0.000000 2.736715 2.910108 6.349362 2.687022 4.229888 2.532240 2.807729 4.930443 2.439937 2.215287 3.717821 4.176673 3.444290 1.079422 4.927953 4.636392 6.828456 7.242469 3.856546 2.071651 3.336555 4.673961 4.828875 1.835258 3.137334 4.801546 4.900189 4.140966 3.786599 4.595164 4.936374 0.000000 6.842039 5.485351 6.669764 4.623193 4.728005 5.611734 3.362774 6.237119 5.566970 3.895027 5.478932 2.152444 3.414548 5.299338 1.086356 2.153092 6.478583 8.124692 4.600226 6.119937 5.830851 4.437853 4.364927 6.090433 6.541963 6.816968 6.719071 6.480605 4.794611 5.459062 2.399872 6.001179 0.000000 7.296449 5.839439 8.416944 5.372692 6.119093 6.088635 3.827303 7.636582 6.063698 3.425611 6.081903 3.391319 2.170072 4.598664 2.142963 1.087994 8.358846 9.825850 2.702430 4.863553 4.091973 5.980447 5.971937 6.137257 7.156037 8.047002 7.978856 6.905688 5.200377 6.478925 4.233708 5.584128 2.460048 0.000000 5.125806 4.796792 2.130411 4.114237 2.667845 5.232258 4.776794 2.796130 4.518196 6.111247 5.628771 4.311962 6.943728 6.890559 5.411405 6.631418 1.094059 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4.554240 3.112202 5.459225 5.513808 2.474758 4.659496 6.844804 5.865051 5.463688 7.883265 7.430553 6.708487 7.805336 0.000000 5.540168 5.802422 1.478011 5.052420 3.797798 5.258841 6.355888 2.456958 5.347723 7.655024 5.445929 6.540880 8.863795 8.022386 7.906842 8.953042 2.441347 0.000000 6.100720 5.559914 8.894475 5.128358 6.396822 5.551026 3.822088 7.724305 5.415674 2.501299 6.023271 4.260597 1.434761 2.825058 3.753518 2.483395 9.200220 10.142674 0.000000 4.467372 4.660556 8.348730 4.467648 5.994327 4.599614 3.827400 6.967885 4.303579 2.476967 5.534663 4.927377 2.836861 1.396553 5.118807 4.269189 8.787845 9.393233 2.436055 0.000000 5.752868 5.577951 9.238179 5.345258 6.784093 5.585851 4.338259 7.939274 5.366073 2.883633 6.281059 5.124754 2.464573 2.455500 4.909901 3.765114 9.604752 10.384607 1.394172 1.428271 0.000000 3.842607 2.709880 2.762318 2.179887 1.104778 3.524177 2.754704 2.182379 2.644123 4.091342 4.080051 2.779867 5.075931 4.863106 4.086922 5.059305 2.807770 4.199919 6.405365 6.209876 6.889532 0.000000 4.335142 4.028286 2.682378 2.204541 1.103060 2.823476 2.845367 2.142372 3.428521 4.271801 2.728896 2.728251 5.233844 5.106951 4.066439 5.134588 3.462185 3.923077 6.607068 6.477882 7.138786 1.783937 0.000000 2.790147 4.041144 5.521484 2.192794 3.534827 1.103462 2.754832 4.128016 2.873046 2.891124 2.165296 3.940050 4.167708 2.622298 4.943822 5.036182 6.450676 6.297548 4.946287 3.735749 4.785693 4.347967 3.824021 0.000000 2.448155 3.981483 4.169513 2.194061 2.853973 1.103980 3.510081 2.801658 2.754997 4.186562 2.183612 4.511153 5.556621 4.053999 5.791249 6.224001 5.268831 4.704832 6.510064 5.277790 6.406416 3.848586 3.231213 1.761383 0.000000 2.827212 3.050390 2.160321 2.874987 2.201912 3.479865 4.299065 1.120779 2.600281 5.366857 4.412821 4.931213 6.693851 5.507587 6.335241 7.088671 2.698550 2.874529 7.831679 6.828748 7.899895 2.561428 3.085975 4.316381 3.009954 0.000000 3.489551 4.254760 2.097027 2.867898 2.176955 2.758268 4.311761 1.105551 3.390140 5.462291 3.181981 4.845362 6.762017 5.694915 6.259596 7.081939 3.391683 2.529326 7.947923 7.043963 8.078301 3.092178 2.480783 3.776503 2.194531 1.787156 0.000000 4.789005 5.944047 5.513653 3.556878 4.119041 2.181869 4.088388 4.510337 4.772151 4.643232 1.105254 4.654512 5.600389 4.844123 5.601216 6.012665 6.766232 6.033061 6.517274 5.867817 6.641562 5.145438 3.777156 2.451268 2.538166 5.164840 3.792186 0.000000 4.845108 5.289277 5.300762 2.849958 3.403036 2.202473 2.794107 4.364006 4.322676 3.499972 1.104618 3.029958 4.242809 4.189190 3.862410 4.388536 6.303616 6.202982 5.351840 5.287741 5.800869 4.210497 2.901097 2.567097 3.110029 5.104516 4.051527 1.785113 0.000000 4.688283 5.346104 3.965170 2.950579 2.828233 2.213821 3.657829 3.223870 4.325472 4.711872 1.105157 3.890277 5.703361 5.254646 5.037322 5.825907 5.204273 4.622616 6.893960 6.505392 7.244580 3.844174 2.224574 3.101439 2.536263 4.130865 2.671229 1.780629 1.787656 0.000000 5.164009 4.159256 4.414945 2.766102 2.435095 3.775239 2.165951 3.917415 3.922311 3.451948 3.675501 1.091890 3.916911 4.708314 2.160822 3.411056 4.681916 5.802986 5.351533 5.921202 6.200676 2.281047 2.045985 4.409612 4.582808 4.593286 4.424768 4.746366 3.197147 3.599915 0.000000 2.391121 3.135578 6.433517 2.728073 4.266589 2.819729 2.813557 4.993611 2.410023 2.202403 4.110405 4.197433 3.469873 1.092506 4.973626 4.691490 6.977415 7.369840 3.916825 2.138805 3.430847 4.649869 4.901418 2.115206 3.300122 4.792021 5.021119 4.545803 4.225779 4.959035 4.938513 0.000000 7.018052 5.788389 6.842142 4.751333 4.851252 5.622425 3.455675 6.367220 5.753573 3.951824 5.369609 2.183445 3.445345 5.388655 1.095351 2.164646 6.943516 8.238117 4.645024 6.189109 5.886290 4.558553 4.468356 5.900827 6.616493 6.962014 6.837749 6.268819 4.489340 5.539938 2.466448 6.052744 0.000000 7.320461 6.262122 8.608705 5.531469 6.262473 6.218767 3.975071 7.788880 6.242804 3.487745 6.225619 3.445831 2.185737 4.651844 2.169359 1.096456 8.772584 9.985336 2.697053 4.887934 4.087908 6.069688 6.141043 6.038984 7.290392 8.168303 8.158001 6.921889 5.290352 6.793494 4.320907 5.630108 2.512394 0.000000 5.300731 4.146748 2.133782 4.186581 2.780187 5.323555 4.882574 2.729223 4.345207 6.207022 5.735636 4.682204 7.122954 6.928993 5.834761 6.946004 1.102473 3.401992 8.453277 8.260768 8.957647 2.135926 3.132473 6.261638 5.347323 2.996947 3.765855 6.734903 5.996483 5.174809 3.904494 6.616740 6.025134 7.870961 0.000000 5.161054 4.431221 2.174674 4.866805 3.636024 5.800215 5.922711 2.812991 4.611383 7.136751 6.445165 6.065963 8.246438 7.550844 7.327143 8.311364 1.120040 2.780744 9.483887 8.861826 9.763190 3.293942 4.233479 6.710330 5.486566 2.569231 3.729223 7.310236 6.958649 5.892307 5.418132 7.005488 7.657727 9.296803 1.796872 0.000000 6.455663 5.691564 2.119310 5.555963 4.046648 6.401026 6.441102 3.419640 5.753220 7.812425 6.638228 6.230854 8.781274 8.472308 7.399732 8.580470 1.104620 2.658135 10.131573 9.835261 10.606654 3.734287 4.187047 7.429169 6.208968 3.735617 4.203792 7.513488 7.048282 5.861855 5.343037 8.049613 7.497787 9.502127 1.782308 1.801237 0.000000 6.600544 6.673238 2.120959 5.964419 4.586253 6.233861 7.162837 3.408385 6.315139 8.519090 6.276583 7.177811 9.655949 8.987187 8.482392 9.618153 2.663028 1.104957 10.979651 10.370655 11.305565 4.851525 4.568549 7.298800 5.746929 3.864684 3.558214 6.871406 6.958749 5.360255 6.331572 8.386673 8.689640 10.612456 3.656098 3.103706 2.399556 0.000000 5.370190 5.761141 2.182048 5.386428 4.297038 5.605567 6.789666 2.807279 5.374732 7.993335 6.040407 7.141678 9.277430 8.194814 8.538350 9.497187 2.788220 1.120331 10.488603 9.525103 10.607683 4.643084 4.659073 6.560761 4.907501 2.781807 2.900099 6.582841 6.868197 5.346106 6.500732 7.441506 8.954211 10.554148 3.814776 2.661885 3.101256 1.797709 0.000000 5.591801 6.202616 2.123999 5.067866 3.980170 4.944431 6.403369 2.687336 5.540329 7.661284 4.949491 6.647339 8.887287 7.978320 8.014507 9.021236 3.397318 1.104574 10.139396 9.331476 10.343987 4.625202 3.950330 5.968778 4.322925 3.258173 2.288412 5.374626 5.794839 4.088323 5.957725 7.303766 8.379104 10.058063 4.235349 3.803365 3.650969 1.787228 1.800527 0.000000 7.178330 6.502926 9.754035 6.088217 7.263373 6.535604 4.687028 8.652458 6.434086 3.484612 6.870945 4.876723 2.180851 3.921746 4.072793 2.686539 10.008403 11.042633 1.096771 3.437978 2.167187 7.206331 7.391112 5.963917 7.529746 8.806441 8.904057 7.354819 6.096221 7.710098 5.941731 5.013590 4.778602 2.433457 9.201154 10.336339 10.894812 11.835393 11.435760 11.051470 0.000000 0.996762 2.357205 5.331708 3.326526 4.119954 3.732098 4.352598 4.008239 1.962710 4.531495 5.259444 5.582457 5.897370 3.861652 6.724562 6.858119 5.662242 5.975138 6.537299 4.788610 6.087315 4.372180 5.130462 3.725191 3.398981 3.201469 4.204675 5.775938 5.819783 5.652318 5.878244 2.910942 7.668281 7.877774 5.615731 5.268644 6.751308 7.013090 5.643871 6.142208 7.603649 0.000000 4.574042 5.106869 8.875230 5.095256 6.644131 5.068033 4.710782 7.441907 4.723111 3.464098 6.111973 5.906452 3.932557 2.159582 6.190578 5.364866 9.346945 9.812935 3.426019 1.095699 2.188166 6.915054 7.205070 4.118519 5.569185 7.187044 7.446347 6.320890 6.011432 7.101842 6.855102 2.450406 7.268170 5.965007 8.905718 9.322519 10.422409 10.835458 9.841309 9.722935 4.341904 4.760732 0.000000 6.639534 6.529172 10.310470 6.412831 7.867974 6.586164 5.433618 8.993378 6.356956 3.978925 7.271631 6.192812 3.460042 3.443278 5.881708 4.649329 10.668209 11.437589 2.167600 2.192576 1.095360 7.967480 8.230385 5.720724 7.365459 8.913203 9.110170 7.549366 6.792477 8.265536 7.274892 4.323710 6.806996 4.784805 10.021094 10.792121 11.677936 12.372678 11.629318 11.384864 2.507751 6.897190 2.518816 0.000000 0.5833383 0.1838785 0.1673342 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= 251 251 251 251 251 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13273 LenP2D= 42290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.71D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 245 246 246 247 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -903.233960262855 -903.386322741420 -0.152362478565 -903.522801668702 -0.136478927281 -902.491628452249 1.031173216453 -903.564853580217 -1.073225127968 -903.669624195798 -0.104770615581 -903.671414891310 -0.001790695512 -903.672043909802 -0.000629018492 -903.672090284738 -0.000046374937 -903.672091340002 -0.000001055264 -903.672087979904 0.000003360098 -903.672092469718 -0.000004489814 -903.672092409878 0.000000059840 -903.672092510796 -0.000000100918 -903.672092517837 -0.000000007041 -903.672092518127 -0.000000000290 -903.672092518199 -0.000000000072 -903.672092518232 -0.000000000033 -903.672092518 18 9.005660291383e+02 -5.573094406004e+03 2.034596127297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.32638256e-01 -5.28004692e-01 -2.01151100e-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 37 38 39 40 41 42 43 44 8 8 7 6 6 6 6 6 6 6 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 1 -0.013975494 -0.024841266 -0.013804260 0.011355514 0.006185450 0.039003020 -0.004918208 0.009011834 -0.002932880 0.008671703 -0.017409899 -0.010101950 0.005054609 -0.010559717 0.001347280 -0.023814968 -0.002892414 -0.017970873 -0.078317136 -0.006383358 0.001331718 0.009195309 0.007185323 -0.007853070 0.001907024 0.021319452 -0.026662515 0.011761435 -0.007890631 -0.001814065 0.001663410 0.005969538 -0.001362656 0.005518429 0.013997119 0.001172378 0.011525123 0.004780931 -0.001486613 0.021758266 -0.028747971 0.009935002 0.025731458 0.016142639 0.001799336 -0.005524509 0.023633549 0.001501485 -0.008763671 0.015369501 -0.001333440 -0.003833509 0.004393344 -0.008678255 0.020370970 -0.011456915 0.000009516 -0.017232848 -0.008973092 -0.000848532 0.021197514 0.016430334 -0.000319570 0.000603988 0.003980499 0.003411182 0.001197203 0.002410345 -0.003000095 0.010761762 -0.000136817 0.009170555 -0.006731592 -0.001818781 0.004839657 0.001456438 -0.011352134 0.009787748 -0.000318188 -0.004145587 -0.005579043 0.000107287 -0.004139999 -0.005057129 0.005143264 0.005668203 -0.001064650 -0.005311560 0.006066157 -0.001572090 -0.008587066 -0.005254551 -0.000605796 -0.010423060 0.001574115 -0.001419651 -0.000017301 0.006550733 0.000448143 0.006384552 0.001200360 0.000314882 0.006305743 0.001644345 0.000783911 0.002524484 -0.008582220 0.012135909 -0.006275312 0.000436891 -0.001132551 -0.004009765 0.004256190 0.001536041 -0.004033552 -0.011489226 0.009280463 0.002334476 -0.003371230 -0.005047823 0.002968708 0.005507666 0.000912841 0.000134082 -0.006217290 0.011212845 0.000014296 -0.006210891 -0.000269340 0.006440691 -0.001840526 -0.000017065 0.078317136 0.012139811 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -903.706698755542 -903.706802785297 -0.000104029755 -903.706801858915 0.000000926382 -903.706923836946 -0.000121978031 -903.706921603816 0.000002233130 -903.706924667055 -0.000003063239 -903.706924663139 0.000000003916 -903.706924689713 -0.000000026575 -903.706924691632 -0.000000001919 -903.706924691818 -0.000000000186 -903.706924691843 -0.000000000025 -903.706924691880 -0.000000000037 -903.706924692 12 8.990834431692e+02 -5.503869627719e+03 2.000839588781e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812406 -18.765115 -13.989381 -10.036186 -9.941064 -9.920726 -9.918998 -9.918624 -9.915864 -9.909481 -9.906760 -9.906114 -9.905846 -9.905463 -9.905209 -9.904561 -9.902572 -9.902536 -9.898330 -9.895237 -9.880790 -1.017371 -0.935634 -0.834422 -0.797070 -0.761222 -0.739212 -0.696596 -0.676048 -0.669574 -0.655464 -0.636926 -0.633829 -0.589058 -0.568329 -0.554848 -0.550686 -0.541494 -0.519143 -0.501751 -0.462396 -0.455192 -0.447713 -0.440344 -0.429856 -0.418046 -0.413383 -0.406414 -0.400966 -0.390809 -0.388652 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3.135738 3.148439 3.412099 3.215401 4.917805 5.277896 57.409099 57.403665 57.400426 57.387817 57.404065 57.407930 57.407943 57.398790 57.406487 57.408249 57.391105 57.393139 57.393420 57.404506 57.405015 57.397127 57.391063 57.380695 80.071432 105.850478 105.838517 8.990834431692D+02 PT8619.800S 2017-04-28T08:51:56.000+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 37 38 39 40 41 42 43 44 O O N C C C C C C C 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 H -0.401928 -0.187152 -0.037699 0.147056 -0.521006 -0.468207 0.368465 -0.450094 0.059389 0.184761 -0.732961 -0.375618 0.430358 -0.335449 -0.309247 -0.490857 -0.663657 -0.641695 -0.464793 -0.336566 -0.248688 0.245773 0.237190 0.246466 0.239142 0.211372 0.238944 0.216055 0.236225 0.223345 0.266884 0.246810 0.230437 0.241567 0.241225 0.197405 0.222299 0.229468 0.190043 0.229645 0.243062 0.375624 0.233947 0.232660 0.00000 -9.92073 -9.91900 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22.66303 22.67788 22.69099 22.70637 22.74119 22.75976 22.78443 22.80707 31.53761 41.48928 41.57465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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0.12960 -0.05907 -0.05075 0.07889 -0.00589 0.01443 -0.06420 -0.04148 0.01596 -0.00241 0.01123 -0.00001 -0.00753 0.01748 -0.01695 0.07632 0.05815 -0.06353 0.01136 0.00298 0.02171 -0.00626 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13238 0.85933 0.95235 0.90025 1.25871 1.01582 1.16603 0.51035 0.24651 0.38159 1.13253 0.85912 0.97702 0.85149 1.02422 1.28060 1.07247 0.36350 0.43340 0.20763 1.15940 0.83092 0.83161 0.73920 0.89898 1.09429 1.01263 0.06999 0.28668 0.15798 1.17436 0.81374 0.71836 0.62433 0.86583 0.85979 0.85312 -0.00588 -0.00112 -0.05106 1.17428 0.81405 0.71975 0.69189 0.83664 0.88263 0.94275 0.05253 0.15962 0.21866 1.17428 0.81413 0.71990 0.67135 0.94067 0.88867 0.82995 0.20015 0.14319 0.05168 1.17440 0.81375 0.74922 0.43283 0.87969 0.91617 0.77505 -0.20323 -0.13197 0.20973 1.17433 0.81409 0.72541 0.67729 0.82135 0.86302 0.94319 0.02324 0.13235 0.24652 1.17472 0.81367 0.80513 0.31213 0.69949 0.80102 0.90449 0.21523 0.09509 0.12218 1.17434 0.81371 0.74791 0.50958 0.90825 0.91602 0.77840 -0.12385 -0.08705 0.21075 1.17423 0.81433 0.72128 0.70690 0.92364 0.90430 0.88131 0.23758 0.19190 0.16864 1.17435 0.81397 0.74982 0.58332 0.94153 0.92349 0.75914 0.13875 0.05981 0.25850 1.17435 0.81379 0.75452 0.45405 0.91646 0.92120 0.76816 -0.25269 -0.16113 0.20797 1.17434 0.81392 0.75247 0.55012 0.94425 0.91970 0.76087 0.08531 0.10172 0.24516 1.17438 0.81408 0.75056 0.54520 0.91845 0.93862 0.75635 -0.01984 0.15735 0.24792 1.17438 0.81398 0.75205 0.57700 0.94029 0.91682 0.75825 0.19876 0.08864 0.24758 1.17429 0.81433 0.73355 0.69418 0.94693 0.91840 0.81053 0.22115 0.19818 0.10885 1.17431 0.81431 0.73448 0.68315 0.84046 0.90871 0.92208 0.13828 0.19838 0.20493 1.17438 0.81398 0.75230 0.56380 0.91931 0.93535 0.75766 0.11646 0.15589 0.24993 1.17440 0.81408 0.75207 0.54957 0.91807 0.93713 0.75381 -0.00198 0.16165 0.25110 1.17440 0.81413 0.75330 0.53942 0.93144 0.92199 0.75545 0.12462 -0.01255 0.24585 0.51355 0.23627 0.51356 0.25633 0.51658 0.24981 0.51451 0.25802 0.51326 0.27855 0.51752 0.25711 0.51042 0.27194 0.51010 0.25071 0.51233 0.26803 0.52052 0.22710 0.51824 0.22709 0.51651 0.25674 0.51594 0.24468 0.51530 0.25347 0.50816 0.30166 0.51321 0.26684 0.51319 0.26471 0.50902 0.30381 0.51403 0.25977 0.51622 0.24584 0.47262 0.15143 0.51676 0.25627 0.51613 0.25466 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 37 38 39 40 41 42 43 44 O O N C C C C C C C 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 H -0.423314 -0.201982 -0.081670 0.148520 -0.492793 -0.433964 0.384357 -0.420791 0.056857 0.151938 -0.724113 -0.402692 0.403320 -0.347869 -0.283077 -0.467745 -0.620385 -0.619084 -0.439069 -0.309902 -0.248038 0.250179 0.230113 0.233605 0.227473 0.208191 0.225365 0.217637 0.239197 0.219636 0.252384 0.254676 0.226750 0.239385 0.231233 0.190182 0.219950 0.222096 0.187170 0.226204 0.237940 0.375950 0.226969 0.229213 0.00000 -2.80680390e-01 -3.85572095e-01 -3.91407450e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7134 -0.9800 -0.9949 1.5682 -110.5741 -114.0730 -134.7192 2.9654 -1.0902 -1.7577 9.2147 5.7158 -14.9304 2.9654 -1.0902 -1.7577 65.5189 -3.6403 -5.8509 35.9499 -2.0454 21.9064 -0.5929 -6.6048 25.9280 -4.1994 -6178.0092 -1427.9016 -1013.9025 22.7877 -8.8828 45.3913 -43.0830 -3.1003 47.3318 -1332.0661 -1353.7916 -421.8455 31.9182 -29.7140 15.9239 0 -903.7069247 4.313E-9 9.88E-6 6.8508837,4.2495399,-11.1004236,2.2047342,-0.8105499,-1.3068048 C01 [X(C18H23N1O2)] -0.2806804 -0.3855721 -0.3914075 @ -0.000004424 0.000007726 0.000001661 0.000000513 -0.000003056 0.000001975 0.000018732 -0.000007115 -0.000020664 -0.000037670 -0.000012992 -0.000007496 0.000015584 0.000001770 0.000002371 0.000005965 -0.000013832 0.000014903 0.000040478 -0.000006420 0.000002896 -0.000028631 0.000015702 0.000018598 -0.000003722 0.000015307 -0.000003349 -0.000011759 0.000022638 0.000007085 -0.000010037 0.000007252 -0.000013808 0.000003192 0.000004184 -0.000015449 -0.000003776 -0.000011937 -0.000002300 0.000006222 -0.000011238 -0.000000283 -0.000000574 -0.000004876 0.000001535 0.000001655 -0.000004737 -0.000002299 -0.000012766 0.000025523 0.000012140 -0.000021687 -0.000016305 0.000004090 0.000000711 -0.000005392 0.000003029 -0.000006561 -0.000006310 0.000001357 -0.000004942 -0.000002221 -0.000002285 0.000005837 0.000002345 -0.000010927 0.000006589 0.000002406 -0.000000493 -0.000002979 -0.000007727 0.000006735 -0.000005209 0.000011640 0.000007137 -0.000002337 -0.000016939 -0.000005710 0.000009552 0.000006851 -0.000006881 0.000009006 0.000006420 0.000001524 0.000001693 0.000000086 -0.000002419 -0.000004656 -0.000010456 0.000003517 0.000004325 0.000001531 0.000005851 -0.000006683 -0.000001111 -0.000005367 0.000005444 -0.000003097 -0.000003764 0.000004413 -0.000005163 -0.000003344 0.000000546 0.000005927 -0.000001218 0.000009106 -0.000002399 0.000004465 0.000007338 0.000000502 -0.000000237 0.000003635 0.000006055 -0.000003271 0.000012396 0.000021298 0.000004665 0.000001093 0.000006431 -0.000001820 0.000002310 -0.000007710 -0.000001863 -0.000004187 -0.000002102 0.000007065 -0.000002227 -0.000002798 0.000001046 -0.000001506 -0.000005664 0.000001601 262.19809999999984 AuxInfo=1/0/N:11,17,18,6,21,20,15,19,16,14,12,5,8,13,10,7,9,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1/rA:44OO1NCCCC3CC3C3CC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s1s2s4;s7;s6;s7;s10;s10;s12;s13s15;s3;s3;s13;s14;s19s20;s5;s5;s6;s6;s8;s8;s11;s11;s11;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s1;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000022885 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.19809999999984 0 1 AuxInfo=1/0/N:11,17,18,6,21,20,15,19,16,14,12,5,8,13,10,7,9,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1/rA:44OO1NCCCC3CC3C3CC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s1s2s4;s7;s6;s7;s10;s10;s12;s13s15;s3;s3;s13;s14;s19s20;s5;s5;s6;s6;s8;s8;s11;s11;s11;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s1;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6009.inp" -scrdir="/scratch/" chk=000022885-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 000022885 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 16 16 14 12 12 12 12 12 12 12 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 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 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 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 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| 0.000553 0.000082 0.099888 0.026081 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.391181e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1700.2396522970 256 596 256 77 77 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 44 44 44 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 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:11,17,18,6,21,20,15,19,16,14,12,5,8,13,10,7,9,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1/rA:44OO1NCCCC3CC3C3CC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s1s2s4;s7;s6;s7;s10;s10;s12;s13s15;s3;s3;s13;s14;s19s20;s5;s5;s6;s6;s8;s8;s11;s11;s11;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s1;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.311612 0.000000 4.838322 4.678782 0.000000 2.478896 2.486866 3.927636 0.000000 3.404688 3.003251 2.501717 1.573448 0.000000 2.736503 3.787465 4.463184 1.570273 2.584860 0.000000 3.623521 3.005356 5.087551 1.557778 2.586888 2.563236 0.000000 3.410905 3.569143 1.483864 2.625021 1.543579 3.120643 3.987973 0.000000 1.410751 1.249477 4.320089 1.544638 2.446304 2.594033 2.517470 2.970899 0.000000 3.920987 3.481419 6.441346 2.627495 3.951500 3.237121 1.455342 5.229528 3.085193 0.000000 4.264540 5.077243 4.714614 2.612941 3.089381 1.543842 3.145459 3.699039 3.978800 3.937921 0.000000 4.877648 3.898853 5.171113 2.568289 2.868785 3.563624 1.401197 4.409774 3.648542 2.451856 3.643181 0.000000 5.350758 4.645212 7.577138 3.949598 5.084266 4.542190 2.508130 6.484970 4.458508 1.454133 4.943805 2.825851 0.000000 3.369389 3.535479 6.959454 3.071280 4.601220 3.329374 2.553847 5.589354 3.026471 1.438962 4.358128 3.798520 2.467368 0.000000 6.072920 4.957276 6.519248 3.901806 4.288037 4.769657 2.479692 5.830644 4.854620 2.856805 4.704686 1.428100 2.445794 4.293326 0.000000 6.268277 5.266815 7.590730 4.435114 5.203332 5.164026 2.878632 6.719108 5.179083 2.500100 5.257021 2.443622 1.432433 3.786916 1.391065 0.000000 5.365338 4.618940 1.478728 4.554240 3.112202 5.459225 5.513809 2.474758 4.659496 6.844803 5.865050 5.463689 7.883265 7.430553 6.708487 7.805335 0.000000 5.540168 5.802421 1.478011 5.052419 3.797797 5.258840 6.355888 2.456958 5.347723 7.655023 5.445929 6.540880 8.863795 8.022385 7.906842 8.953041 2.441347 0.000000 6.100720 5.559914 8.894476 5.128358 6.396823 5.551026 3.822089 7.724305 5.415674 2.501299 6.023271 4.260597 1.434762 2.825058 3.753519 2.483395 9.200220 10.142674 0.000000 4.467372 4.660556 8.348730 4.467648 5.994328 4.599614 3.827400 6.967886 4.303579 2.476968 5.534663 4.927377 2.836862 1.396554 5.118807 4.269189 8.787846 9.393233 2.436055 0.000000 5.752868 5.577951 9.238179 5.345258 6.784093 5.585851 4.338260 7.939274 5.366072 2.883634 6.281059 5.124754 2.464573 2.455501 4.909902 3.765114 9.604752 10.384607 1.394172 1.428270 0.000000 3.842607 2.709880 2.762318 2.179887 1.104778 3.524177 2.754705 2.182379 2.644124 4.091342 4.080051 2.779868 5.075931 4.863107 4.086922 5.059305 2.807770 4.199919 6.405365 6.209877 6.889532 0.000000 4.335143 4.028287 2.682378 2.204542 1.103060 2.823476 2.845367 2.142372 3.428522 4.271801 2.728896 2.728251 5.233845 5.106951 4.066439 5.134588 3.462184 3.923076 6.607069 6.477883 7.138786 1.783937 0.000000 2.790146 4.041144 5.521484 2.192795 3.534828 1.103462 2.754833 4.128016 2.873045 2.891124 2.165296 3.940051 4.167709 2.622298 4.943823 5.036182 6.450676 6.297547 4.946287 3.735749 4.785693 4.347967 3.824022 0.000000 2.448155 3.981483 4.169513 2.194062 2.853974 1.103980 3.510082 2.801659 2.754997 4.186561 2.183612 4.511153 5.556622 4.053998 5.791250 6.224001 5.268831 4.704832 6.510065 5.277791 6.406416 3.848587 3.231213 1.761382 0.000000 2.827212 3.050390 2.160321 2.874987 2.201912 3.479864 4.299065 1.120779 2.600282 5.366856 4.412821 4.931213 6.693851 5.507586 6.335241 7.088671 2.698551 2.874529 7.831680 6.828748 7.899895 2.561428 3.085975 4.316380 3.009954 0.000000 3.489551 4.254759 2.097028 2.867898 2.176955 2.758268 4.311760 1.105551 3.390139 5.462290 3.181981 4.845362 6.762017 5.694915 6.259596 7.081938 3.391682 2.529326 7.947923 7.043963 8.078300 3.092177 2.480782 3.776503 2.194531 1.787156 0.000000 4.789005 5.944046 5.513653 3.556878 4.119041 2.181868 4.088388 4.510336 4.772151 4.643232 1.105254 4.654511 5.600389 4.844123 5.601216 6.012665 6.766231 6.033060 6.517274 5.867818 6.641562 5.145437 3.777155 2.451268 2.538165 5.164839 3.792185 0.000000 4.845107 5.289277 5.300762 2.849958 3.403036 2.202473 2.794106 4.364006 4.322675 3.499971 1.104618 3.029957 4.242809 4.189190 3.862410 4.388535 6.303616 6.202982 5.351840 5.287742 5.800869 4.210497 2.901097 2.567097 3.110030 5.104516 4.051527 1.785113 0.000000 4.688283 5.346105 3.965170 2.950580 2.828233 2.213821 3.657829 3.223870 4.325472 4.711872 1.105157 3.890277 5.703362 5.254647 5.037322 5.825906 5.204273 4.622616 6.893960 6.505393 7.244581 3.844175 2.224574 3.101440 2.536264 4.130865 2.671230 1.780629 1.787656 0.000000 5.164009 4.159256 4.414945 2.766102 2.435095 3.775239 2.165952 3.917415 3.922311 3.451949 3.675501 1.091891 3.916912 4.708315 2.160822 3.411056 4.681916 5.802986 5.351534 5.921203 6.200677 2.281046 2.045985 4.409612 4.582809 4.593286 4.424768 4.746366 3.197147 3.599915 0.000000 2.391121 3.135578 6.433517 2.728073 4.266590 2.819730 2.813557 4.993611 2.410022 2.202403 4.110406 4.197433 3.469873 1.092506 4.973627 4.691489 6.977415 7.369840 3.916825 2.138805 3.430847 4.649869 4.901419 2.115206 3.300122 4.792021 5.021119 4.545803 4.225779 4.959036 4.938514 0.000000 7.018052 5.788390 6.842142 4.751334 4.851252 5.622425 3.455675 6.367221 5.753574 3.951825 5.369609 2.183445 3.445345 5.388656 1.095351 2.164646 6.943516 8.238117 4.645025 6.189110 5.886290 4.558553 4.468357 5.900828 6.616494 6.962015 6.837749 6.268819 4.489340 5.539938 2.466449 6.052745 0.000000 7.320460 6.262122 8.608705 5.531469 6.262473 6.218766 3.975070 7.788879 6.242803 3.487745 6.225618 3.445831 2.185736 4.651844 2.169359 1.096455 8.772583 9.985336 2.697054 4.887934 4.087908 6.069688 6.141043 6.038984 7.290392 8.168303 8.158000 6.921889 5.290352 6.793494 4.320907 5.630108 2.512394 0.000000 5.300732 4.146749 2.133782 4.186581 2.780187 5.323555 4.882574 2.729224 4.345208 6.207022 5.735637 4.682205 7.122954 6.928993 5.834762 6.946004 1.102473 3.401992 8.453278 8.260769 8.957648 2.135926 3.132474 6.261638 5.347324 2.996948 3.765855 6.734903 5.996483 5.174809 3.904494 6.616741 6.025135 7.870962 0.000000 5.161054 4.431221 2.174673 4.866805 3.636024 5.800214 5.922711 2.812991 4.611383 7.136751 6.445165 6.065963 8.246438 7.550844 7.327144 8.311364 1.120040 2.780743 9.483888 8.861827 9.763190 3.293942 4.233479 6.710329 5.486566 2.569231 3.729223 7.310235 6.958648 5.892307 5.418131 7.005488 7.657728 9.296803 1.796872 0.000000 6.455663 5.691564 2.119310 5.555963 4.046648 6.401026 6.441102 3.419640 5.753220 7.812425 6.638228 6.230855 8.781275 8.472308 7.399732 8.580470 1.104620 2.658135 10.131574 9.835261 10.606654 3.734287 4.187047 7.429169 6.208968 3.735617 4.203792 7.513487 7.048282 5.861855 5.343037 8.049613 7.497788 9.502127 1.782308 1.801236 0.000000 6.600545 6.673238 2.120959 5.964419 4.586253 6.233861 7.162837 3.408385 6.315140 8.519090 6.276583 7.177811 9.655949 8.987187 8.482392 9.618153 2.663028 1.104958 10.979652 10.370656 11.305565 4.851525 4.568549 7.298800 5.746929 3.864685 3.558215 6.871406 6.958749 5.360256 6.331572 8.386673 8.689641 10.612456 3.656099 3.103706 2.399555 0.000000 5.370190 5.761142 2.182048 5.386428 4.297038 5.605568 6.789667 2.807279 5.374732 7.993335 6.040408 7.141679 9.277430 8.194814 8.538351 9.497187 2.788220 1.120331 10.488604 9.525103 10.607683 4.643084 4.659073 6.560761 4.907502 2.781807 2.900100 6.582841 6.868197 5.346107 6.500732 7.441506 8.954212 10.554148 3.814776 2.661885 3.101256 1.797709 0.000000 5.591801 6.202616 2.123999 5.067866 3.980170 4.944431 6.403369 2.687336 5.540329 7.661283 4.949491 6.647339 8.887287 7.978320 8.014507 9.021235 3.397317 1.104574 10.139396 9.331476 10.343987 4.625202 3.950330 5.968778 4.322926 3.258173 2.288412 5.374626 5.794839 4.088324 5.957724 7.303766 8.379104 10.058062 4.235350 3.803365 3.650968 1.787228 1.800527 0.000000 7.178329 6.502926 9.754034 6.088216 7.263374 6.535604 4.687028 8.652458 6.434086 3.484612 6.870945 4.876723 2.180851 3.921746 4.072793 2.686539 10.008403 11.042633 1.096771 3.437977 2.167187 7.206331 7.391113 5.963917 7.529745 8.806441 8.904056 7.354819 6.096221 7.710098 5.941732 5.013589 4.778603 2.433457 9.201155 10.336338 10.894812 11.835393 11.435760 11.051469 0.000000 0.996762 2.357204 5.331708 3.326526 4.119954 3.732098 4.352598 4.008239 1.962710 4.531494 5.259444 5.582458 5.897369 3.861651 6.724562 6.858118 5.662243 5.975138 6.537299 4.788610 6.087314 4.372181 5.130463 3.725191 3.398981 3.201469 4.204675 5.775937 5.819783 5.652319 5.878245 2.910941 7.668282 7.877773 5.615732 5.268644 6.751308 7.013091 5.643872 6.142209 7.603649 0.000000 4.574042 5.106869 8.875230 5.095256 6.644131 5.068033 4.710783 7.441907 4.723110 3.464098 6.111973 5.906452 3.932558 2.159582 6.190579 5.364866 9.346945 9.812934 3.426019 1.095699 2.188167 6.915055 7.205070 4.118518 5.569185 7.187044 7.446347 6.320889 6.011432 7.101843 6.855103 2.450406 7.268171 5.965007 8.905719 9.322519 10.422408 10.835458 9.841309 9.722935 4.341904 4.760731 0.000000 6.639534 6.529172 10.310470 6.412831 7.867974 6.586164 5.433618 8.993378 6.356956 3.978925 7.271630 6.192811 3.460041 3.443278 5.881707 4.649329 10.668209 11.437589 2.167599 2.192576 1.095360 7.967480 8.230385 5.720724 7.365459 8.913203 9.110169 7.549366 6.792476 8.265536 7.274892 4.323709 6.806996 4.784805 10.021094 10.792120 11.677936 12.372678 11.629318 11.384864 2.507751 6.897189 2.518817 0.000000 C18H23NO2 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 0 0 0 0 0 0 0 0 262.19809999999984 AuxInfo=1/0/N:11,17,18,6,21,20,15,19,16,14,12,5,8,13,10,7,9,4,3,1,2/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,21.1/rA:44OO1NCCCC3CC3C3CC3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s3s5;s1s2s4;s7;s6;s7;s10;s10;s12;s13s15;s3;s3;s13;s14;s19s20;s5;s5;s6;s6;s8;s8;s11;s11;s11;s12;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s1;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5833383 0.1838785 0.1673342 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= 14878 NPrTT= 75201 LenC2= 13273 LenP2D= 42290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.71D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 246 247 247 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -903.295758398293 -903.434403411517 -0.138645013224 -903.531336502138 -0.096933090622 -902.690499590399 0.840836911740 -903.629211067077 -0.938711476679 -903.696671979634 -0.067460912556 -903.705863499804 -0.009191520170 -903.706376124673 -0.000512624869 -903.706467300576 -0.000091175903 -903.706483228898 -0.000015928322 -903.706935269037 -0.000452040139 -903.706933735811 0.000001533227 -903.706936140553 -0.000002404742 -903.706936187064 -0.000000046511 -903.706936294797 -0.000000107733 -903.706936299272 -0.000000004475 -903.706936299787 -0.000000000515 -903.706936299898 -0.000000000111 -903.706936299880 0.000000000018 -903.706936300 19 8.990833716208e+02 -5.503869665001e+03 2.000839704784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795770. IVT= 218746 IEndB= 218746 NGot= 939524096 MDV= 398215495 LenX= 398215495 LenY= 398149518 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= 32896 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549589908. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 4.85D+02 1.08D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.29D+02 2.55D+00. 132 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 5.01D-01 6.79D-02. 132 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 1.32D-04 7.94D-04. 75 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 2.71D-08 1.34D-05. 5 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 3.31D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 1.86D-15 2.91D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-15 Solved reduced A of dimension 611 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.918 13.289 218.391 7.098 -6.384 140.489 447.618 41.556 469.656 18.895 -26.816 241.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4824.500S 2017-04-28T09:12:23.000+02:00 -18.81241 -18.76511 -13.98938 -10.03619 -9.94107 -9.92073 -9.91900 -9.91862 -9.91586 -9.90948 -9.90676 -9.90611 -9.90584 -9.90546 -9.90520 -9.90456 -9.90257 -9.90253 -9.89834 -9.89524 -9.88079 -1.01737 -0.93563 -0.83442 -0.79707 -0.76122 -0.73921 -0.69659 -0.67605 -0.66957 -0.65546 -0.63692 -0.63383 -0.58906 -0.56833 -0.55485 -0.55068 -0.54149 -0.51914 -0.50175 -0.46239 -0.45519 -0.44771 -0.44034 -0.42985 -0.41805 -0.41338 -0.40641 -0.40096 -0.39081 -0.38865 -0.37833 -0.37160 -0.36708 -0.35887 -0.35425 -0.34995 -0.34360 -0.34269 -0.33541 -0.32962 -0.32240 -0.32192 -0.31608 -0.30827 -0.30526 -0.30018 -0.29378 -0.28966 -0.28002 -0.27753 -0.27005 -0.24991 -0.23018 -0.22120 -0.19361 -0.16049 -0.07075 -0.05329 -0.04095 -0.00805 0.03176 0.04857 0.06821 0.08566 0.09313 0.10093 0.10452 0.10956 0.11111 0.11740 0.12077 0.12435 0.12965 0.13059 0.13704 0.14035 0.14478 0.14656 0.15014 0.15664 0.16110 0.16532 0.17165 0.17382 0.17930 0.18096 0.18762 0.19313 0.19983 0.20327 0.20773 0.21558 0.21972 0.22633 0.23073 0.23760 0.24499 0.24853 0.25222 0.25403 0.26464 0.27028 0.27717 0.28125 0.28868 0.29635 0.30562 0.30700 0.31096 0.31879 0.32950 0.33417 0.33947 0.34233 0.34937 0.35697 0.35865 0.36401 0.36802 0.37421 0.37798 0.38030 0.38780 0.39036 0.39395 0.39953 0.40000 0.41006 0.42446 0.42787 0.43404 0.43691 0.44329 0.45168 0.45598 0.46756 0.46960 0.47513 0.48310 0.49035 0.50054 0.52323 0.53760 0.54707 0.55831 0.57247 0.58428 0.58836 0.59180 0.60957 0.61134 0.61740 0.63374 0.63974 0.64673 0.65904 0.67722 0.69297 0.70050 0.71643 0.73106 0.75811 0.78066 0.79367 0.81578 0.81816 0.84046 0.84559 0.86035 0.87162 0.90236 0.90697 0.92673 0.94368 0.95216 0.96221 0.97883 0.98509 0.98957 0.99829 1.00799 1.01886 1.02790 1.04354 1.05692 1.06946 1.08240 1.09220 1.09968 1.10811 1.13001 1.13455 1.14829 1.15605 1.16721 1.18633 1.20025 1.22110 1.24692 1.25218 1.27097 1.28043 1.28439 1.31517 1.32350 1.38729 1.38988 1.41970 1.47289 1.49943 1.51213 1.57732 1.70703 1.79234 22.30664 22.47521 22.48414 22.53608 22.57631 22.57818 22.59552 22.59812 22.61257 22.63845 22.66302 22.67788 22.69099 22.70637 22.74119 22.75976 22.78443 22.80707 31.53761 41.48928 41.57465 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 37 38 39 40 41 42 43 44 O O N C C C C C C C 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 H -0.423335 -0.201989 -0.081679 0.148073 -0.492633 -0.433974 0.384550 -0.420832 0.056983 0.151818 -0.724064 -0.402699 0.403426 -0.347871 -0.283023 -0.467712 -0.620383 -0.619088 -0.439053 -0.309911 -0.248066 0.250175 0.230072 0.233638 0.227490 0.208206 0.225350 0.217631 0.239190 0.219635 0.252358 0.254703 0.226711 0.239368 0.231244 0.190219 0.219947 0.222096 0.187165 0.226211 0.237920 0.375969 0.226954 0.229214 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C C C C C C C C C C -0.047366 -0.201989 -0.081679 0.148073 -0.012387 0.027153 0.384550 0.012725 0.056983 0.151818 -0.047608 -0.150341 0.403426 -0.093169 -0.056313 -0.228344 0.021027 0.016383 -0.201133 -0.082957 -0.018852 0.00000 2.78102918e-01 -3.36943515e-01 4.35544819e-01 2.67917774e+02 1.32887211e+01 2.18391386e+02 7.09836324e+00 -6.38385300e+00 1.40489108e+02 -7.2381 -0.0005 0.0001 0.0006 6.2689 8.0240 30.3466 35.3605 59.2790 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7558 35.2114 59.1996 64.4845 70.6711 80.2759 104.0140 131.8410 153.5866 166.9766 179.0419 188.4542 201.0012 215.6694 226.6385 256.1521 264.6109 289.5748 309.7002 320.0882 350.8172 362.9613 410.5517 428.7149 432.4693 436.7857 470.7458 478.4999 506.1774 523.7956 538.9913 577.2914 601.1093 631.7384 657.2685 661.5255 734.1687 747.3597 751.8396 782.5516 785.8832 794.0963 799.5664 817.7656 821.3433 874.9781 885.5038 910.5862 934.7522 965.6364 974.3755 986.3726 994.9890 1007.5708 1018.1189 1024.0166 1032.6824 1037.3423 1046.4264 1073.9000 1083.4512 1092.0131 1105.5721 1122.8856 1141.9250 1146.5175 1154.5364 1177.6143 1183.3244 1188.3374 1230.0187 1236.3334 1246.6894 1263.7432 1277.8656 1284.8608 1289.6459 1311.9798 1319.4305 1340.7902 1366.1985 1378.7730 1394.8043 1402.0161 1413.0705 1420.5261 1441.4230 1443.3992 1454.5106 1460.1864 1463.3492 1469.0701 1475.2321 1477.3231 1480.1575 1484.2704 1485.4422 1494.7978 1518.1815 1587.7120 1602.2210 1631.5800 1643.1916 2843.2038 2851.4734 2866.2416 2983.0663 3013.2694 3018.6048 3021.4118 3029.5213 3032.7329 3062.5456 3076.4696 3077.3325 3082.7379 3089.4391 3091.1800 3119.8100 3123.2992 3132.5907 3147.5119 3155.7479 3174.2268 3176.1550 3495.6437 2.7484 4.3702 3.6848 4.0221 4.0276 6.9895 2.6933 2.6924 3.1059 2.7390 4.0551 4.0320 2.0411 1.7879 1.1348 1.4418 2.9231 3.1312 2.2203 2.9759 2.5824 3.5496 3.7641 3.8021 3.0552 2.6620 3.2742 3.4954 4.8091 5.3112 3.2511 3.6327 3.5776 1.4954 3.3702 3.8657 3.7897 1.2996 1.9738 3.0254 1.8326 3.0517 1.4369 1.7968 3.2535 1.7731 2.6275 1.7721 1.8921 1.4246 2.2207 1.3983 1.3761 2.9070 2.3233 2.3813 1.5834 2.5250 2.6336 2.4840 2.1553 1.4206 1.8514 2.1307 1.6017 2.0564 1.6613 1.3128 1.3022 1.6759 2.0686 1.7957 1.6282 2.3716 1.6942 1.9123 1.2732 1.3841 1.2208 1.3691 2.3168 1.3484 1.2064 2.7170 4.4738 1.1444 2.3525 1.1718 1.5117 1.2982 1.0983 1.0879 1.0625 1.0492 1.0718 1.0692 1.0534 1.0692 3.5656 7.3284 5.2214 6.3628 8.6963 1.0662 1.0594 1.0584 1.0360 1.0606 1.0722 1.0620 1.0806 1.0763 1.0993 1.1001 1.1004 1.1019 1.1012 1.1000 1.0866 1.0865 1.0899 1.0952 1.0967 1.0954 1.0934 1.0637 0.0014 0.0032 0.0076 0.0099 0.0119 0.0265 0.0172 0.0276 0.0432 0.0450 0.0766 0.0844 0.0486 0.0490 0.0343 0.0557 0.1206 0.1547 0.1255 0.1796 0.1873 0.2755 0.3738 0.4117 0.3367 0.2992 0.4275 0.4715 0.7260 0.8585 0.5565 0.7133 0.7616 0.3516 0.8578 0.9967 1.2035 0.4277 0.6574 1.0916 0.6669 1.1338 0.5412 0.7079 1.2932 0.7998 1.2139 0.8657 0.9741 0.7827 1.2422 0.8016 0.8027 1.7388 1.4189 1.4712 0.9949 1.6009 1.6991 1.6878 1.4907 0.9981 1.3333 1.5828 1.2306 1.5926 1.3047 1.0726 1.0743 1.3943 1.8439 1.6172 1.4909 2.2315 1.6300 1.8600 1.2476 1.4037 1.2521 1.4502 2.5479 1.5103 1.3828 3.1467 5.2633 1.3606 2.8798 1.4384 1.8843 1.6309 1.3856 1.3834 1.3623 1.3491 1.3835 1.3878 1.3695 1.4076 4.8421 10.8843 7.8973 9.9797 13.8344 5.0783 5.0749 5.1228 5.4319 5.6740 5.7565 5.7121 5.8433 5.8322 6.0746 6.1347 6.1398 6.1700 6.1926 6.1929 6.2315 6.2445 6.3013 6.3926 6.4351 6.5030 6.4987 7.6580 0.3978 0.1128 0.6798 0.5542 0.4454 0.9635 0.0686 0.2597 0.3756 1.0363 1.3815 0.2504 0.2317 0.2396 0.7906 1.4129 1.7670 1.5516 0.3897 0.8915 12.8361 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