Gaussian 09 GINC-KIMIK2070 CBGUSER 000291206 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.17949999999985 0 1 AuxInfo=1/0/N:21,18,19,14,16,15,17,10,12,11,13,20,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35OO1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s1s4;s20;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13096.inp" -scrdir="/scratch/" chk=000291206.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291206 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 5 20 6 7 20 6 7 22 8 9 10 12 11 13 14 23 15 24 16 25 17 26 18 27 19 28 18 29 19 30 31 32 21 33 34 35 1.4455 1.3878 1.2004 1.2101 1.2084 1.5458 1.5392 1.1214 1.4959 1.4886 1.3993 1.4015 1.4024 1.4051 1.3982 1.0959 1.3969 1.0942 1.3971 1.0898 1.3966 1.0931 1.3983 1.0893 1.3993 1.0896 1.3997 1.0889 1.3988 1.0893 1.0895 1.09 1.4833 1.1054 1.1027 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 1 6 6 7 2 2 5 3 3 5 6 6 10 7 7 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 4 20 20 20 33 33 34 1 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 6 7 22 7 22 22 5 8 8 5 9 9 10 12 12 11 13 13 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 16 31 31 17 32 32 4 21 21 33 34 35 34 35 35 117.958 105.3261 106.1849 110.6518 114.075 110.0226 110.3903 121.9402 124.5556 113.4207 120.4896 122.4922 117.015 120.2873 119.1321 120.5649 122.3098 117.7581 119.9118 119.5628 120.0242 120.413 119.8378 120.6944 119.4678 119.5617 120.3017 120.1357 120.012 119.5173 120.4703 120.1024 119.7618 120.1358 120.1728 119.7695 120.0577 120.0675 119.9001 120.0318 119.9564 119.9252 120.1176 120.1386 119.9711 119.8902 120.1055 119.9371 119.9572 121.1752 108.0975 130.726 112.3336 110.8435 110.994 107.5397 107.5566 107.3534 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 5 5 1 1 7 7 22 22 1 1 6 6 22 22 2 2 5 5 3 3 5 5 6 6 12 12 6 6 10 10 7 7 13 13 7 7 11 11 8 8 23 23 9 9 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 1 1 1 4 4 4 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 5 5 5 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 6 7 22 4 21 2 8 2 8 2 8 3 9 3 9 3 9 10 12 10 12 11 13 11 13 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 16 31 16 31 17 32 17 32 14 31 14 31 15 32 15 32 33 34 35 33 34 35 -118.7395 119.93 0.1218 -3.1272 177.2337 -15.8424 160.9771 100.1978 -82.9827 -135.1231 41.6964 124.5787 -56.0524 9.04 -171.5911 -115.4427 63.9262 -102.2149 76.3517 81.0624 -100.371 146.7535 -31.6068 -32.6017 149.038 178.8809 -1.1701 0.335 -179.716 -179.1181 0.5329 -0.5556 179.0954 -178.5556 1.4871 -0.2296 179.8131 179.0682 -0.6775 0.667 -179.0788 0.0417 -179.8706 -179.9071 0.1805 -0.2519 179.7201 179.7059 -0.3221 0.3996 -179.8753 -179.2521 0.4731 -0.6214 179.6939 179.1219 -0.5628 -0.195 179.9517 179.717 -0.1362 0.2986 -179.8492 -179.6733 0.1789 -0.0275 179.8259 -179.7523 0.1011 0.1398 -179.7124 179.8239 -0.0283 -5.7748 -126.1083 114.6859 174.6326 54.2991 -64.9067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10498 LenP2D= 33771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.33D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00134 0.00268 0.00375 0.00697 0.01252 0.01722 0.01800 0.02013 0.02036 0.02074 0.02075 0.02096 0.02100 0.02101 0.02104 0.02104 0.02110 0.02111 0.02113 0.02114 0.02120 0.02127 0.02196 0.02238 0.03201 0.03707 0.04524 0.05502 0.06198 0.06951 0.07282 0.08641 0.14039 0.15408 0.15636 0.15898 0.15978 0.15989 0.15997 0.16000 0.16004 0.16011 0.16028 0.16051 0.16074 0.16505 0.19164 0.21877 0.21977 0.22001 0.22055 0.22757 0.23356 0.23525 0.23731 0.24250 0.25039 0.25480 0.25919 0.26260 0.27564 0.28000 0.30593 0.31328 0.32140 0.33091 0.33233 0.33400 0.33750 0.34071 0.34304 0.34413 0.34516 0.34812 0.34860 0.34862 0.34885 0.34898 0.34908 0.34972 0.35771 0.39648 0.41511 0.41815 0.41981 0.42055 0.45261 0.45539 0.45724 0.45844 0.45941 0.45965 0.46135 0.47509 0.50781 0.81605 0.94017 1.00736 RFO step: Lambda=-4.03882315D-09. 1 2 0.00086344 0.00000065 0.00000053 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.79045 2.66565 2.37977 2.38510 2.36200 2.93317 2.92527 2.09564 2.82625 2.82888 2.68563 2.68604 2.68818 2.68875 2.66509 2.07067 2.66538 2.06943 2.65993 2.06905 2.65956 2.06941 2.67279 2.06963 2.67346 2.06953 2.67636 2.06977 2.67706 2.06968 2.07064 2.07059 2.84710 2.08220 2.08817 2.07798 2.02055 1.90993 1.82408 1.89500 1.99246 1.88713 1.95250 2.09126 2.13182 2.05917 2.09441 2.13153 2.05715 2.14554 2.05723 2.08023 2.14620 2.05568 2.08127 2.09960 2.11079 2.07279 2.09719 2.10819 2.07779 2.10280 2.06180 2.11859 2.10270 2.06235 2.11814 2.09600 2.09278 2.09441 2.09745 2.09143 2.09430 2.09417 2.09432 2.09470 2.09354 2.09475 2.09489 2.09356 2.09394 2.09569 2.09420 2.09361 2.09538 2.13600 1.92107 2.22612 1.93328 1.89548 1.92151 1.87501 1.93273 1.90468 -1.51172 2.63069 0.54446 -0.16964 2.97182 0.00185 3.09821 2.03881 -1.14801 -2.05926 1.03710 1.82440 -1.30261 -0.26162 2.89455 -2.41172 0.74445 2.97910 -0.14131 -0.11614 3.04662 3.12247 -0.01043 -0.03403 3.11625 -3.12092 0.01748 -0.00077 3.13763 3.12662 -0.01675 0.00538 -3.13799 -3.12724 0.02081 0.00553 -3.12960 3.12963 -0.01084 -0.00360 3.13911 -0.00349 3.13906 3.14123 0.00059 -0.00353 3.14080 3.13171 -0.00715 -0.00571 3.13538 3.13772 -0.00438 -0.00035 -3.14149 3.14009 -0.00105 0.00319 -3.13847 -3.13936 0.00217 -0.00046 -3.14093 3.13839 -0.00208 0.00140 -3.14013 -3.13969 0.00197 0.00240 -3.14032 -3.13964 0.00082 0.70710 -1.34809 2.85068 -2.43464 1.79336 -0.29105 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00006 0.00001 -0.00002 0.00003 0.00001 -0.00006 0.00003 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0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00005 -0.00003 -0.00001 -0.00002 -0.00002 -0.00005 0.00014 0.00168 0.00164 0.00160 0.00005 0.00014 -0.00024 -0.00023 -0.00026 -0.00025 -0.00023 -0.00022 0.00049 0.00054 0.00044 0.00049 0.00049 0.00055 0.00027 0.00024 0.00025 0.00023 -0.00031 -0.00023 -0.00036 -0.00029 0.00000 -0.00001 0.00003 0.00001 0.00002 0.00004 0.00000 0.00002 0.00008 0.00008 0.00001 0.00001 -0.00004 -0.00004 0.00002 0.00003 -0.00003 -0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00004 -0.00003 -0.00005 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00001 0.00002 0.00002 0.00003 0.00001 0.00002 -0.00003 0.00002 -0.00014 0.00007 0.00012 -0.00004 2.79038 2.66568 2.37977 2.38511 2.36197 2.93322 2.92526 2.09566 2.82625 2.82883 2.68562 2.68605 2.68816 2.68876 2.66510 2.07067 2.66538 2.06943 2.65992 2.06905 2.65956 2.06941 2.67279 2.06963 2.67345 2.06953 2.67636 2.06977 2.67707 2.06968 2.07064 2.07059 2.84710 2.08222 2.08817 2.07796 2.02042 1.90999 1.82401 1.89502 1.99251 1.88702 1.95256 2.09124 2.13181 2.05921 2.09440 2.13156 2.05713 2.14555 2.05723 2.08022 2.14619 2.05570 2.08126 2.09961 2.11081 2.07277 2.09720 2.10816 2.07781 2.10280 2.06177 2.11861 2.10270 2.06234 2.11815 2.09600 2.09278 2.09440 2.09745 2.09143 2.09431 2.09416 2.09432 2.09470 2.09355 2.09476 2.09488 2.09356 2.09393 2.09570 2.09420 2.09362 2.09537 2.13596 1.92106 2.22617 1.93324 1.89547 1.92149 1.87499 1.93268 1.90481 -1.51004 2.63233 0.54607 -0.16959 2.97197 0.00161 3.09798 2.03855 -1.14826 -2.05949 1.03688 1.82489 -1.30207 -0.26119 2.89504 -2.41122 0.74500 2.97937 -0.14107 -0.11589 3.04686 3.12216 -0.01067 -0.03439 3.11596 -3.12092 0.01746 -0.00074 3.13764 3.12664 -0.01672 0.00538 -3.13797 -3.12717 0.02090 0.00554 -3.12958 3.12959 -0.01088 -0.00357 3.13914 -0.00352 3.13902 3.14122 0.00057 -0.00356 3.14078 3.13168 -0.00718 -0.00573 3.13537 3.13768 -0.00441 -0.00039 -3.14152 3.14005 -0.00108 0.00320 -3.13847 -3.13935 0.00217 -0.00045 -3.14092 3.13840 -0.00207 0.00142 -3.14009 -3.13968 0.00199 0.00243 -3.14029 -3.13963 0.00084 0.70707 -1.34807 2.85055 -2.43457 1.79348 -0.29109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.005821 0.000863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.458146e-08 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 1 1 2 3 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 5 20 6 7 20 6 7 22 8 9 10 12 11 13 14 23 15 24 16 25 17 26 18 27 19 28 18 29 19 30 31 32 21 33 34 35 1.4766 1.4106 1.2593 1.2621 1.2499 1.5522 1.548 1.109 1.4956 1.497 1.4212 1.4214 1.4225 1.4228 1.4103 1.0958 1.4105 1.0951 1.4076 1.0949 1.4074 1.0951 1.4144 1.0952 1.4147 1.0951 1.4163 1.0953 1.4166 1.0952 1.0957 1.0957 1.5066 1.1019 1.105 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 1 1 1 6 6 7 2 2 5 3 3 5 6 6 10 7 7 11 8 8 14 9 9 15 8 8 16 9 9 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 4 20 20 20 33 33 34 1 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 6 7 22 7 22 22 5 8 8 5 9 9 10 12 12 11 13 13 14 23 23 15 24 24 16 25 25 17 26 26 18 27 27 19 28 28 18 29 29 19 30 30 16 31 31 17 32 32 4 21 21 33 34 35 34 35 35 115.7688 109.4309 104.5122 108.5757 114.1597 108.1245 111.8697 119.8206 122.1445 117.9819 120.001 122.1275 117.866 122.9306 117.8703 119.1881 122.9684 117.7817 119.2481 120.2983 120.9393 118.7622 120.16 120.7904 119.0486 120.4814 118.1322 121.3863 120.4758 118.1637 121.3605 120.0918 119.9075 120.0006 120.1752 119.8298 119.9948 119.9869 119.9957 120.0174 119.9513 120.0203 120.0284 119.9524 119.9737 120.0739 119.9889 119.9549 120.0561 122.3836 110.069 127.5474 110.7685 108.6029 110.0945 107.4303 110.7373 109.13 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 5 5 1 1 7 7 22 22 1 1 6 6 22 22 2 2 5 5 3 3 5 5 6 6 12 12 6 6 10 10 7 7 13 13 7 7 11 11 8 8 23 23 9 9 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 12 12 29 29 13 13 30 30 1 1 1 4 4 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 5 5 5 20 20 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 6 7 22 4 21 2 8 2 8 2 8 3 9 3 9 3 9 10 12 10 12 11 13 11 13 14 23 14 23 16 25 16 25 15 24 15 24 17 26 17 26 18 27 18 27 19 28 19 28 18 29 18 29 19 30 19 30 16 31 16 31 17 32 17 32 14 31 14 31 15 32 15 32 33 34 35 33 34 -86.6152 150.7275 31.1955 -9.7194 170.2728 0.1058 177.5143 116.8153 -65.7762 -117.9869 59.4216 104.5305 -74.6343 -14.9898 165.8454 -138.1811 42.654 170.6901 -8.0967 -6.6545 174.5587 178.9041 -0.5978 -1.95 178.5481 -178.8157 1.0013 -0.0442 179.7728 179.142 -0.96 0.3084 -179.7936 -179.1779 1.1925 0.3171 -179.3126 179.3149 -0.6213 -0.2062 179.8577 -0.1999 179.8549 179.9792 0.034 -0.2025 179.9544 179.4336 -0.4095 -0.3272 179.644 179.7781 -0.2507 -0.0201 -179.994 179.914 -0.0599 0.1828 -179.8209 -179.872 0.1242 -0.0263 -179.9619 179.8165 -0.1191 0.0802 -179.916 -179.8909 0.1128 0.1377 -179.9268 -179.8884 0.0471 40.5139 -77.2398 163.3322 -139.4944 102.7519 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.17949999999985 AuxInfo=1/0/N:21,18,19,14,16,15,17,10,12,11,13,20,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35OO1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s1s4;s20;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.611025 0.000000 3.345337 3.526579 0.000000 2.263345 4.297747 4.899653 0.000000 1.445484 2.407028 2.392419 2.702737 0.000000 2.379132 1.200351 2.814616 3.780598 1.545846 0.000000 2.387265 3.377675 1.210085 3.759612 1.539239 2.588472 0.000000 3.715997 2.390695 3.267686 4.615728 2.542746 1.495879 3.324373 0.000000 2.912964 4.666355 2.369750 3.789446 2.582036 3.943850 1.488642 4.707285 0.000000 4.613417 3.354264 2.967653 5.651171 3.296893 2.511357 3.466068 1.399272 4.842731 0.000000 3.206739 5.354936 3.579379 3.153194 3.029010 4.556779 2.532658 5.240836 1.402369 5.562389 0.000000 4.468144 3.174690 4.610232 4.827276 3.454636 2.498593 4.504361 1.401472 5.765553 2.432390 6.041433 0.000000 3.952983 5.557393 2.868370 5.051900 3.798552 4.990041 2.477661 5.787640 1.405117 5.722392 2.430273 6.965311 0.000000 5.909932 4.600951 4.183714 6.673914 4.552920 3.791355 4.711940 2.417304 5.984677 1.398172 6.589109 2.801792 6.856997 0.000000 4.374525 6.674989 4.748060 4.077912 4.400528 5.933962 3.803839 6.633581 2.422258 6.900665 1.396903 7.410624 2.798088 7.881374 0.000000 5.795838 4.472519 5.467809 5.991637 4.666068 3.782374 5.516321 2.418291 6.748323 2.802354 6.993695 1.397129 7.918440 2.424858 8.326662 0.000000 4.943801 6.836459 4.241856 5.670215 4.960406 6.271756 3.769232 7.073857 2.426542 7.032753 2.803045 8.180751 1.396639 8.109827 2.424523 9.117587 0.000000 6.408228 5.053788 5.293530 6.819771 5.115089 4.285568 5.602166 2.789871 6.842932 2.423076 7.236555 2.422965 7.871057 1.398314 8.539939 1.399719 9.085910 0.000000 5.118348 7.319363 5.014346 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0.51088 0.88149 0.92268 0.81661 0.16027 -0.01887 0.21210 1.17438 0.81411 0.75550 0.52263 0.93336 0.80012 0.89004 0.08537 0.20391 0.05271 1.17440 0.81413 0.75659 0.52233 0.88130 0.92531 0.81134 0.14159 0.02400 0.18088 1.17441 0.81410 0.75930 0.52202 0.94160 0.78497 0.88512 0.13618 0.16742 0.04223 1.17460 0.81396 0.81773 0.18194 0.76187 0.85216 0.85223 0.10768 0.04387 0.05530 1.17413 0.81434 0.72644 0.71499 0.92626 0.89793 0.93936 0.19874 0.17089 0.21613 0.49515 0.20453 0.50841 0.19883 0.51358 0.20548 0.51784 0.23322 0.51317 0.21916 0.51861 0.24424 0.51774 0.23940 0.51876 0.24589 0.51796 0.24251 0.51875 0.24711 0.51786 0.24309 0.50245 0.22264 0.50249 0.24885 0.50254 0.24767 2.6435 0.4302 -2.3943 3.5924 -99.1382 -112.5422 -128.1534 5.2680 6.8610 0.3351 14.1398 0.7357 -14.8755 5.2680 6.8610 0.3351 46.1355 30.8464 13.3304 -8.9438 -23.4214 -40.6083 22.7805 -13.0001 23.0293 -3.2587 -5240.6773 -1908.1116 -815.6241 -389.7333 271.3725 -224.0310 57.8554 154.6764 3.5020 -1241.5318 -1077.0136 -545.9370 -20.5360 98.4008 -111.7667 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 0 268.17949999999985 AuxInfo=1/0/N:21,18,19,14,16,15,17,10,12,11,13,20,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35OO1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s1s4;s20;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.686442 0.000000 3.243494 3.661317 0.000000 2.332530 3.573242 5.144982 0.000000 1.476643 2.437040 2.437846 2.743130 0.000000 2.472781 1.259319 2.851374 3.397651 1.552166 0.000000 2.392136 3.533835 1.262142 4.106094 1.547984 2.602356 0.000000 3.859290 2.413884 3.240826 4.469671 2.612348 1.495586 3.247428 0.000000 3.105595 4.897611 2.417341 4.523901 2.608341 3.962706 1.496980 4.540856 0.000000 4.456309 3.701769 3.410310 4.888913 3.005378 2.562704 3.287597 1.421177 4.246763 0.000000 3.240388 5.409234 3.711433 3.988228 3.000045 4.516896 2.565571 5.180569 1.422523 4.816014 0.000000 4.970368 2.841167 4.260485 5.515506 3.902456 2.498928 4.520898 1.421390 5.886178 2.451603 6.589891 0.000000 4.361744 6.014680 2.837767 5.935264 3.900938 5.093239 2.500184 5.509420 1.422824 5.103973 2.454754 6.764728 0.000000 5.864981 4.865252 4.503998 6.168161 4.415044 3.846053 4.563006 2.455819 5.414540 1.410307 5.996086 2.825956 6.082889 0.000000 4.539571 6.814468 4.872416 5.098276 4.410457 5.923619 3.847740 6.519057 2.455415 6.009540 1.410457 7.933668 2.826433 7.069321 0.000000 6.262716 4.246405 5.173843 6.676023 5.066904 3.802793 5.515407 2.455886 6.774352 2.828616 7.493762 1.407574 7.527317 2.450825 8.761758 0.000000 5.395276 7.302116 4.244864 6.729165 5.065008 6.372317 3.804152 6.782241 2.456894 6.242435 2.831788 8.078220 1.407380 7.143285 2.451907 8.789652 0.000000 6.641332 5.085373 5.278231 6.958086 5.275509 4.330927 5.534968 2.836450 6.576651 2.447383 7.241957 2.445360 7.232248 1.414381 8.385170 1.416266 8.376614 0.000000 5.470254 7.648148 5.088211 6.377967 5.271935 6.724156 4.332138 7.218368 2.836277 6.634979 2.448844 8.596149 2.445078 7.585311 1.414734 9.346546 1.416642 8.899751 0.000000 1.410600 3.205492 4.599329 1.249916 2.445681 3.213917 3.649680 4.554397 4.141489 5.150110 3.824163 5.589144 5.478574 6.522097 4.984585 6.873297 6.340677 7.275522 6.135124 0.000000 2.391287 4.044555 5.572079 2.475366 3.752756 4.391580 4.749017 5.830187 5.157299 6.563671 4.837576 6.726460 6.356689 7.942343 5.824145 8.076306 7.133310 8.613922 6.903971 1.506619 0.000000 2.110352 3.122935 3.263416 2.323494 1.108967 2.170245 2.214716 2.862342 2.808356 2.889738 2.752255 4.217986 4.186086 4.239799 4.094451 5.235525 5.167172 5.246239 5.131646 2.530455 4.008099 0.000000 4.103661 4.060932 3.188028 4.512047 2.646629 2.815362 2.758885 2.195831 3.410338 1.095751 3.848797 3.453375 4.308568 2.162591 4.973959 3.924196 5.337808 3.431663 5.620884 4.795626 6.250712 2.314593 0.000000 2.767824 4.941336 4.070609 2.979549 2.637515 4.128432 2.815511 4.891743 2.194922 4.646006 1.095097 6.288028 3.454691 5.887268 2.165312 7.252292 3.926741 7.083984 3.434218 3.010224 4.131932 2.135480 3.738082 0.000000 4.995253 2.485149 4.630142 5.608266 4.200714 2.660851 4.935043 2.164884 6.380617 3.433404 7.089951 1.094893 7.290452 3.920565 8.476674 2.187539 8.643379 3.447350 9.171332 5.552552 6.499985 4.666755 4.347317 6.736246 0.000000 4.740667 6.012198 2.474844 6.542358 4.200694 5.137542 2.661792 5.444267 2.166674 5.118103 3.436695 6.560068 1.095087 6.000753 3.921238 7.265694 2.187254 7.021528 3.447248 6.003032 6.850238 4.678255 4.501385 4.348384 7.056514 0.000000 6.516467 5.832395 5.042956 6.730413 5.044972 4.733566 5.028355 3.447262 5.618788 2.174551 6.113280 3.921151 6.159010 1.095199 7.019205 3.443434 7.059895 2.179218 7.451517 7.156848 8.619731 4.727557 2.483649 6.089219 5.015743 6.133170 0.000000 5.052491 7.398070 5.841618 5.169963 5.040274 6.553778 4.735526 7.178267 3.446855 6.658669 2.173808 8.598255 3.921578 7.702704 1.095148 9.428402 3.444291 9.034535 2.179431 5.210808 5.975943 4.558993 5.608290 2.486957 9.134029 5.016372 7.615175 0.000000 7.143398 4.900764 6.075976 7.542911 6.035023 4.671503 6.504407 3.447599 7.808358 3.923885 8.556842 2.173101 8.532030 3.443319 9.839082 1.095273 9.816553 2.181158 10.412764 7.719045 8.838809 6.252937 5.019445 8.301229 2.525407 8.207628 4.348456 10.509568 0.000000 6.372792 8.182074 4.896689 7.806853 6.033885 7.262241 4.672821 7.598400 3.448875 7.028162 3.927013 8.833692 2.173152 7.822353 3.444293 9.474116 1.095228 9.020048 2.181576 7.375654 8.112380 6.197379 6.172832 5.021942 9.407109 2.525271 7.680999 4.349151 10.471925 0.000000 7.726524 6.157252 6.234124 7.982003 6.344432 5.426562 6.534344 3.932185 7.502888 3.439405 8.163179 3.438081 8.067135 2.179373 9.238584 2.182148 9.153924 1.095736 9.693618 8.347383 9.697606 6.268736 4.332117 8.039119 4.356325 7.822371 2.509424 9.876537 2.513284 9.735222 0.000000 6.485659 8.725262 6.160035 7.265300 6.340864 7.805073 5.427745 8.280747 3.931987 7.639589 3.440397 9.662201 3.437733 8.528651 2.179468 10.376806 2.182274 9.868854 1.095711 7.060921 7.752904 6.144990 6.603588 4.334800 10.255923 4.356119 8.311252 2.509330 11.448130 2.513511 10.621585 0.000000 2.532261 4.573369 5.435406 3.265979 3.996518 4.832796 4.657194 6.294457 4.887047 6.965219 4.625970 7.257337 5.926679 8.371388 5.486390 8.614169 6.617357 9.108785 6.426450 2.159000 1.101852 4.380753 6.568549 4.125445 7.057145 6.413269 9.007858 5.696661 9.405815 7.532838 10.199229 7.234280 0.000000 2.780251 3.690716 5.755294 3.066899 4.072851 4.341786 5.125844 5.796982 5.783476 6.733918 5.670768 6.490147 6.953447 8.077965 6.753998 7.874829 7.858778 8.581174 7.773539 2.133809 1.105012 4.494106 6.593991 5.003864 6.091767 7.305301 8.861365 6.990291 8.531734 8.804007 9.665089 8.669246 1.778921 0.000000 3.324615 4.902813 6.554876 2.662677 4.577214 5.232147 5.640787 6.603874 5.908686 7.267468 5.361574 7.497217 7.135805 8.616644 6.206452 8.810706 7.787568 9.311555 7.380080 2.148825 1.099618 4.617393 6.912644 4.547276 7.286666 7.727294 9.248815 6.166108 9.569033 8.790765 10.376202 8.143739 1.811427 1.796277 0.000000 0.3983046 0.2225640 0.1639259 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= 232 232 232 232 232 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10472 LenP2D= 33498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.89D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 233 233 233 233 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -955.459315508297 -955.357165579369 0.102149928929 -955.724035095309 -0.366869515940 -955.776560878782 -0.052525783472 -955.846836772545 -0.070275893764 -955.852880763670 -0.006043991124 -955.854155250500 -0.001274486830 -955.854243539769 -0.000088289269 -955.854252676201 -0.000009136433 -955.854326662880 -0.000073986679 -955.854330622482 -0.000003959602 -955.854329240962 0.000001381520 -955.854331015919 -0.000001774957 -955.854331043213 -0.000000027294 -955.854331044440 -0.000000001226 -955.854331044494 -0.000000000054 -955.854331044517 -0.000000000024 -955.854331044528 -0.000000000010 -955.854331045 18 9.524977664521e+02 -5.404151010924e+03 1.909356201936e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.04001875e+00 1.69237276e-01 -9.41982817e-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 8 8 8 8 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 0.009438943 -0.000036746 0.013217841 -0.013592789 0.043866474 0.062926080 -0.017499599 -0.057920350 0.047112050 -0.012437933 0.002531713 -0.066791474 -0.003083787 0.001850063 -0.006770433 0.010395705 -0.043911790 -0.060517306 0.014061447 0.044509173 -0.041914020 0.003131585 0.002979283 0.006258944 -0.006010068 0.000527850 0.006159422 0.007992685 -0.010996783 0.006398624 -0.007652966 0.007362110 -0.007658426 -0.001643702 0.008602799 -0.001753364 0.001044206 -0.006897292 0.008503857 0.000027490 -0.008568015 0.001525740 0.001237722 0.003838986 -0.009758111 -0.007373250 0.003599119 -0.005629598 0.005446468 -0.005384359 0.007322672 -0.008347405 -0.006557329 -0.005086492 0.010619946 0.000960175 -0.005227783 0.009028998 0.002295237 0.052264080 0.008137732 0.018990243 0.010253130 0.000305143 0.000125654 0.007306022 -0.001756174 0.001436436 -0.001270077 0.000274852 -0.000097054 -0.000652689 -0.000150199 0.004329174 -0.000294384 -0.001432873 -0.000191823 0.001121232 -0.000011840 -0.004137980 0.000853481 0.000524854 0.001419108 -0.003445205 -0.003320296 0.001903789 -0.002441857 0.003120962 -0.001551188 0.002165485 -0.003133148 -0.002441625 -0.001894841 0.003634526 0.000205195 -0.001408603 -0.001709331 -0.003178217 -0.004652163 -0.000175657 0.000484111 -0.003131785 0.000907754 0.000053859 -0.003090051 0.066791474 0.017328471 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -955.884357336167 -955.884400008639 -0.000042672472 -955.884410663849 -0.000010655210 -955.884407259973 0.000003403876 -955.884412941927 -0.000005681954 -955.884414488224 -0.000001546297 -955.884414630115 -0.000000141890 -955.884414632378 -0.000000002264 -955.884414632496 -0.000000000118 -955.884414632565 -0.000000000069 -955.884414632601 -0.000000000036 -955.884414633 11 9.512616154912e+02 -5.353086480418e+03 1.884657362624e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191408 IEndB= 191408 NGot= 402653184 MDV= 402535299 LenX= 402535299 LenY= 402478214 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. Fock matrices will be formed incrementally for 20 cycles. 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 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 -18.817844 -18.774144 -18.772728 -18.765137 -10.041675 -10.009221 -10.000753 -9.981302 -9.937683 -9.932656 -9.932361 -9.929528 -9.928542 -9.927376 -9.926722 -9.926169 -9.924501 -9.921605 -9.919504 -9.918050 -9.912416 -1.022404 -0.971291 -0.961369 -0.940938 -0.799775 -0.792409 -0.735100 -0.708712 -0.700680 -0.697135 -0.690075 -0.668416 -0.602194 -0.581440 -0.566731 -0.561658 -0.534848 -0.526009 -0.493558 -0.487532 -0.474311 -0.449901 -0.444353 -0.436262 -0.422912 -0.416993 -0.413185 -0.404069 -0.403243 -0.397638 -0.394256 -0.388030 -0.379343 -0.376742 -0.368236 -0.363338 -0.353752 -0.341306 -0.333955 -0.332134 -0.327032 -0.323077 -0.319808 -0.314757 -0.311735 -0.273018 -0.249872 -0.247871 -0.242298 -0.241712 -0.239649 -0.223780 -0.212975 -0.116345 -0.102926 -0.058718 -0.055686 -0.050588 -0.029087 -0.014717 0.055247 0.066055 0.082390 0.094075 0.095416 0.098361 0.112376 0.115316 0.119818 0.122293 0.128704 0.130792 0.137295 0.142759 0.151348 0.153461 0.157270 0.166903 0.172633 0.180989 0.184083 0.192873 0.199658 0.204752 0.211710 0.215854 0.228439 0.240246 0.246775 0.254461 0.256860 0.260228 0.266779 0.268925 0.271094 0.276274 0.278448 0.284298 0.299742 0.307199 0.310838 0.314247 0.333221 0.337850 0.343838 0.344808 0.349714 0.354033 0.357503 0.361686 0.365188 0.368215 0.374974 0.378721 0.387804 0.392420 0.393668 0.397031 0.404880 0.408384 0.416682 0.418915 0.422281 0.425208 0.446120 0.452553 0.470734 0.472693 0.482182 0.494135 0.500504 0.516876 0.523790 0.532137 0.544056 0.556124 0.579505 0.582498 0.590712 0.601223 0.607932 0.610263 0.622708 0.630005 0.642945 0.648742 0.663008 0.674077 0.689758 0.715426 0.719805 0.730114 0.748826 0.767467 0.801499 0.825782 0.840287 0.846050 0.865037 0.867910 0.888874 0.896020 0.899218 0.913231 0.923839 0.936815 0.954109 0.971366 0.975301 0.984355 1.004874 1.006203 1.034797 1.047938 1.058820 1.072578 1.086652 1.108481 1.120354 1.127535 1.158768 1.173557 1.188760 1.205972 1.260795 1.286001 1.301669 1.327939 1.344321 1.375799 1.469060 1.492077 1.648112 1.668325 1.733873 1.804929 22.265298 22.352915 22.380887 22.488860 22.507064 22.534031 22.541907 22.575775 22.592121 22.605493 22.622794 22.660357 22.667342 22.670310 22.690105 22.758641 22.764881 41.512064 41.515029 41.549223 41.563687 29.115169 29.116913 29.116418 29.116801 15.957883 15.954826 15.954568 15.955176 15.953422 15.954225 15.955974 15.953270 15.955327 15.955507 15.954272 15.954433 15.955982 15.955495 15.955530 15.954409 15.954686 2.455781 2.601379 2.666789 2.843570 1.514333 1.514001 1.679369 1.640083 1.610201 1.619569 1.618399 1.634960 1.638335 1.638729 1.474682 1.496830 1.708834 1.540685 1.366008 1.191670 1.297866 1.511307 1.455608 1.725859 1.420138 1.419598 1.401601 1.467759 1.869162 1.382857 1.205222 1.200821 1.917906 1.333437 2.008069 1.330341 1.482312 1.540349 1.442981 1.479929 1.470580 1.465180 1.664954 1.758646 1.643206 2.355852 1.328238 1.238518 2.093337 1.564120 1.288846 2.366870 2.344844 1.871130 1.794312 1.409435 2.247981 1.400215 1.763503 1.718620 2.022483 1.363657 1.208456 1.745710 1.471094 1.652220 1.400708 1.171251 1.340251 1.217043 1.532839 1.243214 1.467978 1.309743 1.437495 1.687234 1.463832 1.546555 1.827388 1.608234 1.783932 1.239028 1.092101 1.320622 1.398702 1.187468 1.596942 1.382444 1.463024 1.355039 1.248946 1.381337 1.601903 1.446261 1.402742 1.547001 1.822452 1.620354 1.631651 1.823925 1.463316 1.534282 1.429494 1.720772 1.768199 1.874031 1.849339 1.679313 1.503639 2.014333 1.433855 1.602443 1.760015 1.790427 2.060341 1.683751 1.948180 1.851547 2.146976 2.045345 2.289231 2.168802 2.007343 1.956742 2.036937 1.930563 2.565669 1.921425 2.051207 1.874908 2.193033 2.376410 2.613799 2.114892 1.914204 2.258901 2.202069 2.214319 2.218274 2.799946 2.772737 2.877291 2.355695 2.179014 2.379989 2.304330 2.558402 2.483034 2.384950 2.593950 2.651811 2.545406 2.443262 2.391149 2.538408 2.532813 2.472057 2.678681 2.673247 2.851463 2.924243 2.955066 2.835547 2.731950 2.837478 2.760997 2.912194 2.845471 2.908465 2.906623 2.927390 2.928612 2.916183 2.890687 3.035026 2.710888 2.680411 2.799964 2.654113 2.708536 2.704630 2.783158 2.688812 2.701787 2.810494 2.879346 2.926832 2.934274 2.859720 2.992982 2.915156 2.920740 5.143381 5.170199 5.247677 5.177992 57.411826 57.406243 57.406141 57.413196 57.413263 57.405903 57.405775 57.405317 57.401096 57.388331 57.396371 57.389029 57.391768 57.397614 57.394611 57.380860 57.381045 105.844377 105.844374 105.843506 105.841937 9.512616154912D+02 PT12794.900S 2018-04-11T13:58:44.000+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 O O O O 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 -0.248819 -0.093132 -0.170992 -0.229166 -0.245272 -0.022875 0.100940 0.314022 0.360215 -0.356848 -0.359419 -0.394286 -0.369885 -0.248671 -0.266529 -0.229447 -0.232131 -0.231873 -0.227359 0.338662 -0.779214 0.300316 0.292764 0.280943 0.248934 0.267665 0.237157 0.242863 0.235348 0.239539 0.234142 0.239042 0.274907 0.248665 0.249793 0.00000 -10.00922 -10.00075 -9.98130 -9.93768 -9.93266 -9.93236 -9.92953 -9.92854 -9.92738 -9.92672 -9.92617 -9.92450 -9.92161 -9.91950 -9.91805 -9.91242 -1.02240 -0.97129 -0.96137 -0.94094 -0.79977 -0.79241 -0.73510 -0.70871 -0.70068 -0.69713 -0.69008 -0.66842 -0.60219 -0.58144 -0.56673 -0.56166 -0.53485 -0.52601 -0.49356 -0.48753 -0.47431 -0.44990 -0.44435 -0.43626 -0.42291 -0.41699 -0.41318 -0.40407 -0.40324 -0.39764 -0.39426 -0.38803 -0.37934 -0.37674 -0.36824 -0.36334 -0.35375 -0.34131 -0.33396 -0.33213 -0.32703 -0.32308 -0.31981 -0.31476 -0.31173 -0.27302 -0.24987 -0.24787 -0.24230 -0.24171 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1.04794 1.05882 1.07258 1.08665 1.10848 1.12035 1.12753 1.15877 1.17356 1.18876 1.20597 1.26080 1.28600 1.30167 1.32794 1.34432 1.37580 1.46906 1.49208 1.64811 1.66833 1.73387 1.80493 22.26530 22.35291 22.38089 22.48886 22.50706 22.53403 22.54191 22.57578 22.59212 22.60549 22.62279 22.66036 22.66734 22.67031 22.69010 22.75864 22.76488 41.51206 41.51503 41.54922 41.56369 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 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 -18.81784 -18.77414 -18.77273 -18.76514 -10.04168 -10.00922 -10.00075 -9.98130 -9.93768 -9.93266 -9.93236 -9.92953 -9.92854 -9.92738 -9.92672 -9.92617 -9.92450 -9.92161 -9.91950 -9.91805 -9.91242 -1.02240 -0.97129 -0.96137 -0.94094 -0.79977 -0.79241 -0.73510 -0.70871 -0.70068 -0.69713 -0.69008 -0.66842 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 1.13245 0.85919 0.95271 0.91800 1.21960 0.98658 1.19934 0.43811 0.18099 0.36841 1.13255 0.85912 0.97862 0.86957 1.29793 1.08925 0.97381 0.39967 0.27468 0.31357 1.13255 0.85910 0.97915 0.86920 1.24108 1.09981 1.01872 0.38810 0.34330 0.24677 1.13254 0.85914 0.97678 0.86110 1.03510 1.28343 1.05642 0.36166 0.43485 0.24280 1.17436 0.81380 0.73106 0.69266 0.86828 0.74849 0.96424 0.09938 0.03694 0.12593 1.17461 0.81364 0.78897 0.37359 0.89917 0.85045 0.71032 0.08741 0.05198 0.14543 1.17462 0.81367 0.78912 0.38716 0.87754 0.78857 0.79483 0.06227 0.12421 0.08912 1.17436 0.81385 0.75382 0.45747 0.90439 0.87289 0.83116 -0.11792 -0.08471 0.05961 1.17436 0.81385 0.75336 0.47099 0.87590 0.85728 0.87280 -0.03966 0.00083 -0.08945 1.17439 0.81396 0.75411 0.57202 0.92631 0.87099 0.81067 0.16326 0.07498 0.17315 1.17439 0.81396 0.75495 0.57830 0.89699 0.84850 0.86179 0.07428 0.19583 0.12821 1.17440 0.81400 0.75641 0.56028 0.89782 0.89766 0.80748 0.07059 0.15284 0.21156 1.17441 0.81400 0.75626 0.55918 0.88929 0.82924 0.88410 0.08019 0.15401 0.20180 1.17440 0.81411 0.75481 0.52975 0.90064 0.88707 0.82011 0.00059 0.16153 0.20894 1.17440 0.81409 0.75377 0.53801 0.88644 0.84081 0.88091 0.06335 0.12652 0.18223 1.17441 0.81413 0.75497 0.53658 0.92818 0.86988 0.80877 0.15691 0.02885 0.15986 1.17441 0.81413 0.75514 0.53738 0.89231 0.85055 0.86377 0.07011 0.19197 0.08386 1.17445 0.81412 0.75963 0.53541 0.91010 0.88426 0.79685 0.06574 0.13271 0.15031 1.17445 0.81412 0.76029 0.53486 0.90476 0.82775 0.85741 0.16342 0.11169 0.07043 1.17471 0.81397 0.81712 0.22258 0.73769 0.85296 0.82417 0.12226 0.05037 0.07087 1.17416 0.81433 0.72728 0.71954 0.93379 0.87706 0.93988 0.20874 0.15750 0.20403 0.50225 0.23488 0.51811 0.25181 0.51712 0.22191 0.51012 0.21429 0.50969 0.21122 0.51533 0.25236 0.51499 0.24885 0.51518 0.25005 0.51489 0.24811 0.51522 0.25022 0.51492 0.24818 0.50341 0.24473 0.49946 0.23140 0.50498 0.25251 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 O O O O 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 -0.255382 -0.188777 -0.177772 -0.243825 -0.255126 0.104422 0.098886 0.335095 0.309738 -0.333848 -0.327205 -0.343045 -0.342483 -0.251970 -0.260529 -0.232555 -0.233634 -0.223584 -0.219182 0.313291 -0.756309 0.262868 0.230087 0.260969 0.275587 0.279090 0.232307 0.236158 0.234764 0.236993 0.234565 0.236903 0.251854 0.269140 0.242509 0.00000 1.04179855e+00 -8.87252318e-01 -8.83502035e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6480 -2.2552 -2.2456 4.1401 -96.2180 -111.3065 -128.5197 7.3445 -2.6524 5.9751 15.7967 0.7082 -16.5049 7.3445 -2.6524 5.9751 -1.6344 1.9799 28.2787 23.1640 -72.3265 -1.0694 16.5201 -24.2429 19.2468 -15.5692 -4746.8128 -2506.4902 -729.5231 -143.0683 -69.9744 -8.5351 65.6640 86.4579 14.9105 -1239.7472 -1011.3073 -626.9443 -2.4742 106.2323 -39.1409 0 -955.8844146 4.667E-9 5.593E-6 11.7444598,0.5265331,-12.2709929,5.460437,-1.9719918,4.4423633 C01 [X(C17H14O4)] 1.0417985 -0.8872523 -0.883502 @ -0.000001265 -0.000008002 -0.000005842 -0.000007911 0.000005852 0.000002865 -0.000007307 0.000001702 0.000005935 -0.000000172 -0.000001925 -0.000004085 0.000011722 0.000006507 0.000013944 0.000004676 -0.000001295 -0.000012153 0.000017625 -0.000008930 -0.000014167 0.000000505 -0.000000952 -0.000004785 -0.000012044 0.000016242 0.000005277 0.000000059 0.000008534 0.000007094 -0.000002948 -0.000005528 0.000003849 -0.000008471 -0.000004757 -0.000001411 0.000007680 -0.000003649 0.000004838 -0.000002598 -0.000003579 -0.000002193 0.000005447 -0.000006377 0.000004476 0.000001187 0.000003480 -0.000001215 -0.000005732 -0.000001072 0.000008035 0.000001839 -0.000000040 -0.000002149 0.000000666 0.000003607 -0.000002401 -0.000004485 -0.000003247 0.000003369 -0.000000127 0.000016509 -0.000009011 -0.000003451 0.000003796 -0.000005411 -0.000000842 -0.000003345 -0.000001448 0.000000571 -0.000000315 0.000001364 0.000001860 0.000003089 -0.000004521 -0.000002722 0.000000862 0.000001385 0.000000030 -0.000000070 -0.000000507 0.000000069 -0.000001352 0.000002254 -0.000000383 0.000000869 -0.000002310 0.000000236 0.000000752 0.000004113 0.000000880 0.000000009 -0.000002700 0.000000325 -0.000002296 0.000005123 0.000000818 -0.000000665 0.000000156 -0.000000858 -0.000004464 0.000003840 0.000005121 -0.000009949 -0.000001606 268.17949999999985 AuxInfo=1/0/N:21,18,19,14,16,15,17,10,12,11,13,20,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35OO1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s1s4;s20;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000291206 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:21,18,19,14,16,15,17,10,12,11,13,20,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35OO1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s1s4;s20;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14473.inp" -scrdir="/scratch/" chk=000291206-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 000291206 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 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 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| 0.000210 0.000060 0.120211 0.029213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.702443e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1561.2830692200 238 560 238 74 74 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 35 35 35 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 0 268.17949999999985 AuxInfo=1/0/N:21,18,19,14,16,15,17,10,12,11,13,20,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35OO1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s1s4;s20;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.686442 0.000000 3.243494 3.661317 0.000000 2.332530 3.573242 5.144982 0.000000 1.476643 2.437040 2.437845 2.743130 0.000000 2.472781 1.259320 2.851373 3.397651 1.552166 0.000000 2.392136 3.533835 1.262142 4.106094 1.547983 2.602355 0.000000 3.859291 2.413884 3.240826 4.469670 2.612348 1.495586 3.247428 0.000000 3.105596 4.897611 2.417340 4.523902 2.608341 3.962706 1.496980 4.540856 0.000000 4.456309 3.701770 3.410310 4.888912 3.005377 2.562704 3.287597 1.421177 4.246762 0.000000 3.240388 5.409235 3.711433 3.988228 3.000045 4.516896 2.565571 5.180569 1.422523 4.816014 0.000000 4.970369 2.841167 4.260485 5.515506 3.902456 2.498928 4.520898 1.421390 5.886179 2.451604 6.589891 0.000000 4.361745 6.014680 2.837767 5.935265 3.900939 5.093239 2.500185 5.509421 1.422824 5.103973 2.454755 6.764729 0.000000 5.864981 4.865252 4.503997 6.168161 4.415044 3.846053 4.563006 2.455819 5.414540 1.410307 5.996086 2.825956 6.082889 0.000000 4.539571 6.814468 4.872415 5.098276 4.410457 5.923618 3.847740 6.519057 2.455414 6.009540 1.410456 7.933668 2.826433 7.069321 0.000000 6.262717 4.246405 5.173844 6.676024 5.066905 3.802793 5.515408 2.455886 6.774353 2.828617 7.493763 1.407575 7.527318 2.450825 8.761758 0.000000 5.395276 7.302116 4.244864 6.729166 5.065008 6.372317 3.804153 6.782241 2.456895 6.242435 2.831789 8.078220 1.407380 7.143285 2.451907 8.789653 0.000000 6.641333 5.085374 5.278231 6.958086 5.275509 4.330927 5.534968 2.836450 6.576651 2.447384 7.241958 2.445360 7.232249 1.414382 8.385170 1.416266 8.376614 0.000000 5.470253 7.648148 5.088210 6.377967 5.271935 6.724155 4.332137 7.218368 2.836276 6.634978 2.448844 8.596149 2.445077 7.585311 1.414734 9.346546 1.416641 8.899751 0.000000 1.410600 3.205491 4.599328 1.249916 2.445681 3.213917 3.649680 4.554397 4.141489 5.150110 3.824163 5.589144 5.478574 6.522096 4.984584 6.873297 6.340677 7.275522 6.135123 0.000000 2.391286 4.044554 5.572078 2.475366 3.752756 4.391580 4.749017 5.830187 5.157299 6.563671 4.837576 6.726459 6.356689 7.942342 5.824145 8.076306 7.133310 8.613921 6.903971 1.506619 0.000000 2.110352 3.122935 3.263415 2.323495 1.108967 2.170244 2.214716 2.862342 2.808356 2.889737 2.752255 4.217986 4.186086 4.239799 4.094451 5.235526 5.167173 5.246239 5.131645 2.530455 4.008099 0.000000 4.103661 4.060933 3.188028 4.512047 2.646629 2.815362 2.758885 2.195831 3.410338 1.095751 3.848798 3.453375 4.308569 2.162591 4.973959 3.924197 5.337809 3.431663 5.620884 4.795625 6.250712 2.314592 0.000000 2.767823 4.941336 4.070608 2.979549 2.637515 4.128432 2.815511 4.891743 2.194922 4.646005 1.095097 6.288028 3.454691 5.887268 2.165312 7.252293 3.926741 7.083985 3.434218 3.010223 4.131932 2.135480 3.738082 0.000000 4.995254 2.485150 4.630142 5.608266 4.200714 2.660851 4.935043 2.164884 6.380617 3.433404 7.089952 1.094892 7.290453 3.920565 8.476674 2.187539 8.643379 3.447350 9.171332 5.552551 6.499984 4.666755 4.347317 6.736246 0.000000 4.740667 6.012197 2.474843 6.542358 4.200693 5.137541 2.661791 5.444267 2.166674 5.118103 3.436696 6.560068 1.095087 6.000752 3.921238 7.265694 2.187255 7.021528 3.447248 6.003031 6.850238 4.678254 4.501385 4.348384 7.056513 0.000000 6.516467 5.832395 5.042955 6.730412 5.044971 4.733566 5.028354 3.447262 5.618787 2.174551 6.113280 3.921151 6.159010 1.095199 7.019204 3.443435 7.059894 2.179219 7.451517 7.156848 8.619730 4.727556 2.483649 6.089219 5.015743 6.133170 0.000000 5.052491 7.398070 5.841618 5.169963 5.040275 6.553778 4.735526 7.178267 3.446855 6.658669 2.173808 8.598255 3.921578 7.702704 1.095148 9.428403 3.444292 9.034536 2.179431 5.210808 5.975943 4.558994 5.608290 2.486957 9.134029 5.016372 7.615175 0.000000 7.143398 4.900764 6.075976 7.542910 6.035022 4.671502 6.504406 3.447599 7.808358 3.923885 8.556842 2.173100 8.532030 3.443318 9.839081 1.095272 9.816553 2.181157 10.412763 7.719044 8.838808 6.252937 5.019444 8.301229 2.525407 8.207627 4.348456 10.509568 0.000000 6.372792 8.182074 4.896689 7.806853 6.033885 7.262241 4.672821 7.598400 3.448874 7.028162 3.927013 8.833692 2.173151 7.822353 3.444292 9.474117 1.095227 9.020049 2.181576 7.375654 8.112380 6.197379 6.172832 5.021942 9.407109 2.525271 7.680999 4.349151 10.471925 0.000000 7.726524 6.157252 6.234124 7.982002 6.344432 5.426562 6.534343 3.932185 7.502888 3.439406 8.163179 3.438081 8.067135 2.179373 9.238584 2.182148 9.153924 1.095736 9.693618 8.347383 9.697605 6.268736 4.332117 8.039119 4.356325 7.822370 2.509424 9.876537 2.513284 9.735222 0.000000 6.485659 8.725261 6.160035 7.265300 6.340864 7.805073 5.427745 8.280747 3.931987 7.639589 3.440396 9.662201 3.437733 8.528651 2.179468 10.376807 2.182274 9.868854 1.095712 7.060920 7.752904 6.144990 6.603588 4.334800 10.255923 4.356119 8.311252 2.509330 11.448129 2.513511 10.621585 0.000000 2.532261 4.573369 5.435406 3.265980 3.996519 4.832796 4.657194 6.294457 4.887047 6.965219 4.625970 7.257338 5.926680 8.371388 5.486390 8.614170 6.617358 9.108786 6.426450 2.159000 1.101853 4.380754 6.568550 4.125445 7.057145 6.413269 9.007858 5.696662 9.405815 7.532837 10.199230 7.234280 0.000000 2.780250 3.690715 5.755293 3.066899 4.072850 4.341786 5.125844 5.796981 5.783476 6.733917 5.670768 6.490146 6.953448 8.077965 6.753998 7.874829 7.858778 8.581174 7.773538 2.133809 1.105012 4.494106 6.593990 5.003864 6.091767 7.305300 8.861364 6.990291 8.531733 8.804007 9.665089 8.669246 1.778921 0.000000 3.324615 4.902814 6.554876 2.662678 4.577215 5.232148 5.640787 6.603874 5.908687 7.267469 5.361575 7.497218 7.135806 8.616645 6.206453 8.810707 7.787569 9.311556 7.380080 2.148826 1.099618 4.617394 6.912645 4.547277 7.286667 7.727294 9.248815 6.166109 9.569033 8.790765 10.376202 8.143739 1.811427 1.796277 0.000000 C17H14O4 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 0 268.17949999999985 AuxInfo=1/0/N:21,18,19,14,16,15,17,10,12,11,13,20,8,9,6,7,5,4,2,3,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:35OO1O1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s3s5;s6;s7;s8;s9;s8;s9;s10;s11;s12;s13;s14s16;s15s17;s1s4;s20;s5;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3983046 0.2225640 0.1639259 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= 11935 NPrTT= 61908 LenC2= 10472 LenP2D= 33498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 9.89D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 233 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -955.492005066762 -955.592112375804 -0.100107309042 -955.704703579585 -0.112591203781 -955.079782273142 0.624921306443 -955.841775436606 -0.761993163464 -955.881923852275 -0.040148415669 -955.884281359790 -0.002357507515 -955.884418524836 -0.000137165046 -955.884445565485 -0.000027040649 -955.884455130764 -0.000009565279 -955.884393141602 0.000061989162 -955.884396940816 -0.000003799214 -955.884394357748 0.000002583068 -955.884397297195 -0.000002939447 -955.884397400600 -0.000000103405 -955.884397401035 -0.000000000435 -955.884397401078 -0.000000000044 -955.884397401153 -0.000000000075 -955.884397401137 0.000000000016 -955.884397401 19 9.512617771551e+02 -5.353086754200e+03 1.884657510424e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191800 IEndB= 191800 NGot= 402653184 MDV= 402534907 LenX= 402534907 LenY= 402477822 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 4.73D+02 9.36D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 1.51D+02 3.22D+00. 105 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 5.47D-01 6.77D-02. 105 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 3.23D-04 1.37D-03. 86 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 5.80D-08 1.89D-05. 13 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 7.59D-12 2.84D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 2.67D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 522 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.865 1.562 200.972 -20.919 -5.670 142.681 418.527 7.956 381.680 -70.495 -16.009 323.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4015.900S 2018-04-11T14:15:39.000+02:00 -18.81784 -18.77414 -18.77273 -18.76513 -10.04167 -10.00922 -10.00074 -9.98130 -9.93769 -9.93267 -9.93236 -9.92952 -9.92854 -9.92738 -9.92671 -9.92617 -9.92449 -9.92160 -9.91950 -9.91804 -9.91241 -1.02240 -0.97129 -0.96137 -0.94094 -0.79977 -0.79241 -0.73510 -0.70871 -0.70068 -0.69714 -0.69007 -0.66841 -0.60219 -0.58144 -0.56674 -0.56165 -0.53485 -0.52601 -0.49356 -0.48753 -0.47431 -0.44990 -0.44435 -0.43626 -0.42291 -0.41699 -0.41318 -0.40407 -0.40324 -0.39763 -0.39426 -0.38802 -0.37934 -0.37674 -0.36823 -0.36334 -0.35375 -0.34130 -0.33396 -0.33214 -0.32703 -0.32307 -0.31981 -0.31475 -0.31173 -0.27301 -0.24988 -0.24787 -0.24230 -0.24171 -0.23964 -0.22378 -0.21297 -0.11635 -0.10292 -0.05872 -0.05569 -0.05059 -0.02909 -0.01471 0.05526 0.06606 0.08240 0.09407 0.09542 0.09837 0.11238 0.11531 0.11982 0.12230 0.12871 0.13080 0.13729 0.14276 0.15136 0.15347 0.15727 0.16692 0.17263 0.18099 0.18409 0.19286 0.19966 0.20476 0.21171 0.21588 0.22844 0.24025 0.24678 0.25446 0.25687 0.26024 0.26680 0.26894 0.27111 0.27627 0.27846 0.28431 0.29973 0.30721 0.31087 0.31425 0.33324 0.33785 0.34383 0.34481 0.34970 0.35404 0.35752 0.36168 0.36521 0.36823 0.37498 0.37873 0.38781 0.39242 0.39367 0.39703 0.40489 0.40842 0.41667 0.41891 0.42228 0.42519 0.44610 0.45255 0.47073 0.47273 0.48220 0.49414 0.50049 0.51689 0.52379 0.53216 0.54405 0.55614 0.57950 0.58250 0.59069 0.60122 0.60794 0.61026 0.62269 0.63001 0.64294 0.64876 0.66301 0.67408 0.68974 0.71542 0.71981 0.73010 0.74882 0.76745 0.80149 0.82579 0.84029 0.84604 0.86505 0.86791 0.88887 0.89603 0.89924 0.91326 0.92385 0.93682 0.95411 0.97138 0.97531 0.98439 1.00489 1.00620 1.03485 1.04793 1.05880 1.07258 1.08665 1.10848 1.12037 1.12751 1.15880 1.17355 1.18875 1.20597 1.26083 1.28603 1.30166 1.32794 1.34434 1.37580 1.46906 1.49207 1.64812 1.66831 1.73387 1.80494 22.26530 22.35292 22.38089 22.48886 22.50707 22.53403 22.54191 22.57578 22.59213 22.60550 22.62280 22.66036 22.66735 22.67031 22.69011 22.75864 22.76489 41.51206 41.51503 41.54923 41.56369 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 O O O O 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 -0.255386 -0.188838 -0.177756 -0.243833 -0.255083 0.104483 0.098886 0.335355 0.309497 -0.333958 -0.327074 -0.343149 -0.342495 -0.252000 -0.260533 -0.232572 -0.233639 -0.223599 -0.219170 0.313313 -0.756246 0.262840 0.230060 0.260972 0.275632 0.279116 0.232324 0.236176 0.234765 0.236987 0.234567 0.236906 0.251835 0.269127 0.242492 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 O O C C C C C C C C C C C C C C C C C -0.255386 -0.188838 -0.177756 -0.243833 0.007757 0.104483 0.098886 0.335355 0.309497 -0.103898 -0.066102 -0.067518 -0.063380 -0.019676 -0.024357 0.002193 0.003347 0.010968 0.017736 0.313313 0.007208 0.00000 -9.87613740e-01 -1.00081026e+00 8.22635831e-01 2.40865040e+02 1.56201044e+00 2.00972017e+02 -2.09191046e+01 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