Gaussian 09 GINC-KIMIK2132 CBGUSER 000052818 EM64L-G09RevD.01 18-May-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 276.16349999999983 0 1 AuxInfo=1/0/N:21,14,15,16,17,18,11,20,12,19,9,13,10,7,6,5,8,2,1,3,4/E:(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:33O1O1O1O1NN2NNC3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s3s4;s5;s5s6s7;s9;s11;s1s6s9;s5;s12;s12;s15;s16;s8s17s18;s2s7;s20;s11;s14;s14;s14;s7;s15;s16;s17;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7084.inp" -scrdir="/scratch/" chk=000052818.chk nprocshared=8 mem=31GB #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 000052818 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 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 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 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 11 11 12 12 14 14 14 15 15 16 16 17 17 18 18 20 21 21 21 13 20 8 8 9 10 14 10 13 10 20 26 19 11 13 12 22 15 16 23 24 25 17 27 18 28 19 29 19 30 21 31 32 33 1.2203 1.2282 1.2541 1.2541 1.3748 1.3788 1.4453 1.313 1.393 1.3683 1.385 1.0159 1.42 1.3343 1.5024 1.4745 1.0869 1.3847 1.3851 1.0949 1.0948 1.0945 1.3949 1.0868 1.3949 1.0867 1.3949 1.087 1.3949 1.087 1.5054 1.0935 1.0935 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 10 10 20 3 3 4 5 5 11 5 5 6 9 9 12 11 11 15 1 1 6 5 5 5 23 23 24 12 12 17 12 12 18 15 15 19 16 16 19 8 8 17 2 2 7 20 20 20 31 31 32 5 5 5 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 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 10 14 14 13 20 26 26 4 19 19 11 13 13 6 7 7 12 22 22 15 16 16 6 9 9 23 24 25 24 25 25 17 27 27 18 28 28 19 29 29 19 30 30 17 18 18 7 21 21 31 32 33 32 33 33 107.1657 126.9341 125.7885 106.7046 123.2964 118.0691 118.6336 122.5365 118.737 118.7264 133.5256 104.8683 121.6053 114.2907 124.1393 121.5697 125.8728 120.0039 114.1231 119.2683 119.2846 121.4471 127.3514 125.6936 106.9549 110.6682 110.1978 112.2001 108.4989 107.0362 108.1019 119.2757 121.3647 119.3596 119.2775 121.3633 119.3592 120.007 117.946 122.047 119.9996 117.9498 122.0505 120.0039 120.003 119.9931 126.2853 121.9997 111.7086 109.6907 109.644 110.1361 109.1043 108.7214 109.5226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 14 9 9 14 14 9 9 9 10 10 10 13 13 10 10 20 20 26 26 10 10 26 26 3 3 4 4 5 5 13 13 5 5 11 11 9 9 22 22 11 11 16 16 11 11 15 15 12 12 27 27 12 12 28 28 15 15 29 29 16 16 30 30 2 2 2 7 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 9 9 9 9 10 10 10 10 14 14 14 14 14 14 10 10 13 13 10 10 10 10 20 20 20 20 19 19 19 19 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 11 13 11 13 6 7 6 7 23 24 25 23 24 25 5 7 1 9 5 6 5 6 2 21 2 21 17 18 17 18 12 22 12 22 1 6 1 6 15 16 15 16 17 27 17 27 18 28 18 28 19 29 19 29 19 30 19 30 8 18 8 18 8 17 8 17 31 32 33 31 32 33 178.4349 -1.2442 2.1218 -177.5573 1.1543 -178.6689 177.5214 -2.3019 -135.8284 104.1644 -16.3466 48.5154 -71.4918 167.9971 -0.472 179.3563 179.7687 -0.3434 179.9088 0.0979 0.2723 -179.5386 -0.0034 -179.0975 179.6312 0.5371 0.004 179.9963 179.9612 -0.0464 -179.6467 0.1813 -0.0109 179.8171 -179.1046 1.0051 1.1687 -178.7217 -91.0745 88.873 89.0887 -90.9637 179.9512 -0.0402 0.0049 -179.9866 -179.945 0.0456 0.0013 179.992 -0.0143 -179.9903 179.9774 0.0014 0.0018 179.9904 -179.989 -0.0005 -179.9902 0.0175 -0.0151 179.9925 179.9964 -0.0112 0.0084 -179.9993 7.511 -112.2799 127.1354 -173.3501 66.859 -53.7257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 198 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9271 LenP2D= 29903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.16D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00133 0.00490 0.00787 0.01012 0.01411 0.01617 0.01728 0.01898 0.01943 0.01987 0.02009 0.02132 0.02154 0.02167 0.02173 0.02188 0.02205 0.02230 0.02282 0.02381 0.02716 0.03288 0.03510 0.05342 0.07026 0.07328 0.07414 0.07703 0.09348 0.13986 0.15658 0.15843 0.15905 0.15998 0.16001 0.16012 0.16024 0.16074 0.16110 0.16163 0.16411 0.18976 0.21921 0.22297 0.23053 0.23237 0.24081 0.24419 0.24532 0.24855 0.24997 0.25004 0.25080 0.25482 0.25812 0.26075 0.29143 0.30770 0.31961 0.33497 0.34317 0.34334 0.34345 0.34429 0.34474 0.34776 0.35147 0.35160 0.35191 0.35248 0.35822 0.38347 0.39900 0.42391 0.42860 0.43791 0.44789 0.45119 0.46062 0.46608 0.47736 0.47978 0.48010 0.48963 0.52815 0.56604 0.61338 0.76187 0.81724 0.90699 0.91400 1.06814 RFO step: Lambda=-1.19492978D-08. 1 2 0.00054184 0.00000041 0.00000044 0.00000036 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 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 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 2.38132 2.35744 2.44512 2.44148 2.68776 2.66971 2.76639 2.51773 2.69311 2.63540 2.70715 1.93219 2.79768 2.60893 2.89601 2.76298 2.08010 2.70925 2.70445 2.08230 2.09030 2.08845 2.64860 2.07266 2.65542 2.06772 2.67157 2.06509 2.67026 2.06582 2.88241 2.07801 2.08991 2.08894 1.87053 2.18513 2.22255 1.85044 2.19880 2.04887 2.03220 2.16370 2.05844 2.06104 2.13035 1.80729 2.34555 2.00544 2.08315 2.19397 2.31552 2.00422 1.96344 2.02973 2.18965 2.06380 2.17304 2.21919 1.89065 1.91667 1.95319 1.92299 1.90368 1.86887 1.89634 2.12406 2.08160 2.07752 2.10249 2.08081 2.09988 2.06599 2.13179 2.08541 2.08587 2.11468 2.08263 2.07543 2.08360 2.12415 2.14652 2.16858 1.96809 1.90100 1.91106 1.97146 1.88763 1.90522 1.88573 3.11829 -0.02497 -0.12386 3.01607 0.01599 -3.08968 -3.02223 0.15528 -2.84589 1.32045 -0.79144 0.17477 -1.94207 2.22922 0.00215 3.10518 -3.13507 -0.01823 -2.66299 0.51873 0.56941 -2.53205 0.23763 -2.90498 -2.99400 0.14657 0.00314 -3.13933 -3.13809 0.00263 3.11871 -0.02467 -0.02063 3.11918 -3.14008 0.02711 -0.00046 -3.11646 -3.13057 0.01314 0.01277 -3.12670 -3.13989 0.00222 -0.00025 -3.14134 3.13975 -0.00046 0.00031 -3.13989 0.00040 -3.14133 3.14148 -0.00025 -0.00053 3.14159 3.13966 -0.00140 3.14008 -0.00062 -0.00138 3.14111 -3.14000 0.00069 0.00108 -3.14142 0.36548 -1.69543 2.48547 -2.77508 1.44720 -0.65509 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00004 -0.00003 -0.00001 0.00003 0.00003 -0.00006 -0.00008 -0.00002 0.00009 0.00007 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00057 0.00021 -0.00084 -0.00120 -0.00020 0.00006 0.00124 0.00150 0.00003 0.00012 0.00011 -0.00165 -0.00157 -0.00158 0.00008 -0.00020 0.00009 0.00007 0.00014 0.00042 0.00038 0.00067 0.00045 0.00041 0.00021 0.00017 -0.00011 -0.00009 -0.00013 -0.00011 0.00034 0.00007 0.00083 0.00055 -0.00020 -0.00017 -0.00062 -0.00060 -0.00003 -0.00012 0.00024 0.00015 0.00000 -0.00005 0.00008 0.00003 0.00005 0.00008 -0.00004 -0.00001 -0.00007 -0.00007 -0.00002 -0.00002 -0.00002 0.00002 -0.00004 -0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00052 0.00052 0.00058 0.00056 0.00056 0.00062 0.00005 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00004 -0.00003 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00006 0.00007 0.00003 -0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00001 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00003 -0.00008 0.00000 0.00004 0.00001 0.00001 0.00002 0.00005 0.00018 -0.00041 -0.00028 -0.00022 -0.00010 0.00024 0.00037 0.00060 0.00059 0.00061 0.00005 0.00004 0.00006 0.00015 0.00001 -0.00009 -0.00002 -0.00027 -0.00013 -0.00033 -0.00018 -0.00016 -0.00018 -0.00011 -0.00013 -0.00009 -0.00009 -0.00009 -0.00009 -0.00013 0.00000 -0.00031 -0.00018 -0.00004 -0.00010 0.00012 0.00006 0.00013 0.00025 0.00001 0.00012 0.00007 0.00013 -0.00004 0.00002 -0.00012 -0.00018 0.00000 -0.00006 0.00006 0.00002 0.00000 -0.00005 0.00001 -0.00003 0.00007 0.00003 -0.00006 -0.00005 -0.00001 0.00000 0.00002 0.00002 0.00006 0.00005 -0.00005 -0.00001 -0.00007 -0.00003 0.00000 -0.00005 0.00004 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00007 0.00002 -0.00002 0.00002 -0.00004 0.00001 -0.00010 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00017 -0.00001 -0.00007 -0.00005 0.00011 -0.00006 0.00003 0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00005 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00007 0.00000 -0.00003 -0.00002 0.00012 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00003 0.00002 -0.00005 -0.00004 -0.00002 0.00007 -0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00001 0.00062 0.00039 -0.00125 -0.00148 -0.00042 -0.00004 0.00149 0.00187 0.00063 0.00071 0.00072 -0.00160 -0.00153 -0.00152 0.00023 -0.00018 0.00000 0.00004 -0.00013 0.00029 0.00006 0.00049 0.00029 0.00023 0.00009 0.00004 -0.00020 -0.00018 -0.00022 -0.00020 0.00021 0.00007 0.00052 0.00037 -0.00023 -0.00028 -0.00050 -0.00054 0.00011 0.00013 0.00025 0.00027 0.00006 0.00008 0.00004 0.00006 -0.00006 -0.00010 -0.00004 -0.00007 0.00000 -0.00005 -0.00002 -0.00006 -0.00001 -0.00001 0.00003 0.00002 -0.00003 -0.00004 0.00002 0.00000 0.00003 0.00005 0.00004 0.00005 0.00048 0.00051 0.00051 0.00053 0.00057 0.00056 2.38136 2.35747 2.44514 2.44149 2.68777 2.66969 2.76646 2.51775 2.69309 2.63542 2.70710 1.93220 2.79758 2.60891 2.89599 2.76296 2.08012 2.70926 2.70446 2.08230 2.09028 2.08846 2.64859 2.07266 2.65541 2.06772 2.67160 2.06509 2.67027 2.06582 2.88239 2.07802 2.08991 2.08894 1.87051 2.18513 2.22238 1.85043 2.19873 2.04882 2.03231 2.16365 2.05847 2.06107 2.13033 1.80730 2.34555 2.00546 2.08309 2.19399 2.31554 2.00420 1.96344 2.02974 2.18965 2.06379 2.17307 2.21916 1.89066 1.91660 1.95318 1.92296 1.90366 1.86899 1.89635 2.12406 2.08161 2.07752 2.10250 2.08080 2.09989 2.06602 2.13176 2.08540 2.08590 2.11465 2.08264 2.07546 2.08362 2.12410 2.14647 2.16856 1.96816 1.90099 1.91105 1.97149 1.88761 1.90524 1.88572 3.11890 -0.02457 -0.12512 3.01459 0.01557 -3.08971 -3.02075 0.15715 -2.84526 1.32116 -0.79072 0.17317 -1.94360 2.22770 0.00237 3.10499 -3.13507 -0.01819 -2.66312 0.51903 0.56947 -2.53157 0.23792 -2.90475 -2.99391 0.14661 0.00295 -3.13951 -3.13830 0.00243 3.11892 -0.02460 -0.02011 3.11956 -3.14031 0.02683 -0.00096 -3.11700 -3.13047 0.01327 0.01302 -3.12643 -3.13982 0.00230 -0.00021 -3.14128 3.13969 -0.00055 0.00028 -3.13996 0.00040 -3.14138 3.14147 -0.00031 -0.00053 3.14158 3.13969 -0.00138 3.14005 -0.00066 -0.00136 3.14112 -3.13997 0.00073 0.00111 -3.14137 0.36596 -1.69492 2.48598 -2.77454 1.44776 -0.65452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.002683 0.000542 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.410830e-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 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 11 11 12 12 14 14 14 15 15 16 16 17 17 18 18 20 21 21 21 13 20 8 8 9 10 14 10 13 10 20 26 19 11 13 12 22 15 16 23 24 25 17 27 18 28 19 29 19 30 21 31 32 33 1.2601 1.2475 1.2939 1.292 1.4223 1.4127 1.4639 1.3323 1.4251 1.3946 1.4326 1.0225 1.4805 1.3806 1.5325 1.4621 1.1007 1.4337 1.4311 1.1019 1.1061 1.1052 1.4016 1.0968 1.4052 1.0942 1.4137 1.0928 1.413 1.0932 1.5253 1.0996 1.1059 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 10 10 20 3 3 4 5 5 11 5 5 6 9 9 12 11 11 15 1 1 6 5 5 5 23 23 24 12 12 17 12 12 18 15 15 19 16 16 19 8 8 17 2 2 7 20 20 20 31 31 32 5 5 5 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 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 10 14 14 13 20 26 26 4 19 19 11 13 13 6 7 7 12 22 22 15 16 16 6 9 9 23 24 25 24 25 25 17 27 27 18 28 28 19 29 29 19 30 30 17 18 18 7 21 21 31 32 33 32 33 33 107.1736 125.1987 127.3429 106.0224 125.982 117.3919 116.4366 123.9711 117.9399 118.089 122.0599 103.5499 134.39 114.9032 119.3555 125.7053 132.6694 114.8336 112.4969 116.295 125.4578 118.2471 124.5063 127.1502 108.3263 109.8174 111.9093 110.1791 109.0728 107.0781 108.6525 121.6996 119.267 119.0334 120.464 119.2219 120.3141 118.3725 122.1426 119.4849 119.5118 121.1622 119.326 118.9136 119.3813 121.7051 122.9863 124.2506 112.7631 108.9193 109.4958 112.9565 108.153 109.1612 108.0444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 14 14 9 9 14 14 9 9 9 10 10 10 13 13 10 10 20 20 26 26 10 10 26 26 3 3 4 4 5 5 13 13 5 5 11 11 9 9 22 22 11 11 16 16 11 11 15 15 12 12 27 27 12 12 28 28 15 15 29 29 16 16 30 30 2 2 2 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 9 9 9 9 10 10 10 10 14 14 14 14 14 14 10 10 13 13 10 10 10 10 20 20 20 20 19 19 19 19 11 11 11 11 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 11 13 11 13 6 7 6 7 23 24 25 23 24 25 5 7 1 9 5 6 5 6 2 21 2 21 17 18 17 18 12 22 12 22 1 6 1 6 15 16 15 16 17 27 17 27 18 28 18 28 19 29 19 29 19 30 19 30 8 18 8 18 8 17 8 17 31 32 33 31 32 178.6646 -1.4305 -7.0969 172.808 0.9163 -177.0254 -173.1612 8.897 -163.0574 75.6565 -45.3462 10.0135 -111.2725 127.7247 0.1229 177.9136 -179.6264 -1.0448 -152.578 29.7212 32.6249 -145.0759 13.6154 -166.4432 -171.5436 8.3979 0.1802 -179.8702 -179.7991 0.1505 178.6887 -1.4133 -1.1819 178.7161 -179.9134 1.553 -0.0261 -178.5598 -179.3687 0.7529 0.7315 -179.1469 -179.9022 0.1271 -0.0145 -179.9853 179.8943 -0.0263 0.018 -179.9026 0.0229 -179.9852 179.9937 -0.0144 -0.0301 179.9998 179.8896 -0.0805 179.9131 -0.0353 -0.079 179.9726 -179.9089 0.0393 0.0617 -179.9901 20.9404 -97.1411 142.4068 -159.0002 82.9183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.16349999999983 AuxInfo=1/0/N:21,14,15,16,17,18,11,20,12,19,9,13,10,7,6,5,8,2,1,3,4/E:(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:33O1O1O1O1NN2NNC3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s3s4;s5;s5s6s7;s9;s11;s1s6s9;s5;s12;s12;s15;s16;s8s17s18;s2s7;s20;s11;s14;s14;s14;s7;s15;s16;s17;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.765917 0.000000 6.061667 10.779116 0.000000 6.049220 10.734618 2.199427 0.000000 3.460010 4.245180 8.580069 8.572180 0.000000 2.343537 2.667665 8.343970 8.318723 2.261535 0.000000 4.619895 2.332375 10.457749 10.427828 2.427083 2.340400 0.000000 5.427229 10.186032 1.254117 1.254124 7.909763 7.711714 9.813064 0.000000 2.426077 4.862928 7.218264 7.211818 1.374783 2.327727 3.535130 6.535575 0.000000 3.356558 2.867114 9.105240 9.083563 1.378772 1.313039 1.368290 8.452848 2.215831 0.000000 2.917402 6.183172 6.362829 6.362834 2.489414 3.591080 4.824557 5.664210 1.334345 3.537377 0.000000 2.791180 7.008644 4.917158 4.917103 3.833440 4.341507 6.009413 4.189711 2.502095 4.656479 1.474500 0.000000 1.220306 4.041787 7.021154 7.005884 2.281956 1.392982 3.486198 6.367333 1.502426 2.171622 2.477702 2.986956 0.000000 4.842951 5.198296 9.499865 9.485495 1.445289 3.640153 2.992487 8.826132 2.523252 2.514068 3.167999 4.639535 3.702137 0.000000 3.233002 7.586264 4.116891 4.718220 4.645949 4.972096 6.727536 3.714445 3.358881 5.387035 2.467402 1.384728 3.637002 5.464987 0.000000 3.208457 7.517652 4.718201 4.116613 4.630601 4.926427 6.677153 3.714328 3.344398 5.347543 2.467904 1.385076 3.605565 5.437934 2.416018 0.000000 3.956856 8.586837 2.722699 3.567368 5.959314 6.019812 7.955428 2.437911 4.627075 6.601618 3.746550 2.398419 4.663384 6.828351 1.394921 2.789692 0.000000 3.936777 8.526192 3.567433 2.722474 5.947329 5.982081 7.912805 2.437896 4.616556 6.569378 3.746910 2.398698 4.638860 6.806707 2.789876 1.394871 2.416025 0.000000 4.263726 9.016951 2.302548 2.302428 6.512075 6.462952 8.483248 1.420022 5.140590 7.116877 4.244188 2.769689 5.088492 7.406771 2.416178 2.416041 1.394943 1.394938 0.000000 5.138849 1.228161 11.147854 11.107794 3.702497 2.816311 1.385009 10.527302 4.624400 2.423049 5.954036 6.993033 4.181185 4.377357 7.646913 7.583530 8.779727 8.724500 9.268454 0.000000 6.633624 2.394579 12.624257 12.576611 4.810844 4.298714 2.393077 12.000017 5.910918 3.703371 7.213048 8.354737 5.637670 5.129711 9.029285 8.956817 10.209016 10.144900 10.720050 1.505379 0.000000 4.001913 6.896361 6.870754 6.876100 2.825201 4.426521 5.251707 6.189035 2.100563 4.097829 1.086918 2.159988 3.469241 2.979793 3.023711 3.037135 4.281676 4.291218 4.792693 6.502671 7.630954 0.000000 5.487950 5.140476 10.247493 10.385813 2.098771 4.012419 2.863629 9.657200 3.307000 2.782397 4.039462 5.492777 4.314013 1.094934 6.154618 6.404689 7.541589 7.746999 8.242888 4.188175 4.721401 3.856423 0.000000 5.354343 5.369765 10.096208 9.861638 2.092833 4.057489 3.165794 9.319772 3.136074 2.914035 3.751060 5.180806 4.221261 1.094764 6.179915 5.749232 7.494280 7.143274 7.910956 4.485862 5.090163 3.523880 1.777089 0.000000 5.125014 6.192457 9.101303 9.151157 2.117104 4.369868 4.046233 8.459214 2.703001 3.405562 2.866076 4.304058 4.114292 1.094483 5.067249 5.165177 6.428398 6.505881 7.046319 5.428284 6.204099 2.335355 1.760389 1.772281 0.000000 5.408822 3.208402 11.065032 11.036835 2.631508 3.237381 1.015931 10.411166 3.937896 2.052439 5.120282 6.437088 4.219366 2.661266 7.188676 7.141622 8.482982 8.443091 9.042455 2.073385 2.481033 5.346163 2.304391 2.712836 3.732797 0.000000 3.569069 7.482511 4.766609 5.674487 4.531358 4.971119 6.546013 4.583621 3.415316 5.276058 2.695181 2.159879 3.778235 5.271919 1.086771 3.405183 2.147881 3.876597 3.396657 7.480494 8.808049 3.132743 5.797015 6.128121 4.849846 6.957459 0.000000 3.529307 7.357871 5.674464 4.766352 4.503093 4.889253 6.453213 4.583526 3.389718 5.203777 2.695825 2.160156 3.724015 5.221598 3.405095 1.086744 3.876388 2.147810 3.396523 7.364393 8.674949 3.155627 6.261523 5.327842 5.030592 6.870333 4.310367 0.000000 4.672429 9.179674 2.455750 3.945621 6.698451 6.695903 8.622845 2.699501 5.418433 7.299288 4.599036 3.371197 5.400056 7.554969 2.132762 3.876227 1.087035 3.414493 2.176398 9.406089 10.827844 5.086227 8.171769 8.305609 7.131188 9.156911 2.437216 4.962970 0.000000 4.641892 9.077646 3.945654 2.455555 6.679247 6.634918 8.552129 2.699521 5.402251 7.246856 4.599488 3.371487 5.361992 7.519754 3.876365 2.132724 3.414475 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2.459748 1.433675 4.837818 5.093443 0.000000 2.967083 7.726019 4.813364 4.188302 4.644306 4.862743 6.735169 3.785841 3.231571 5.350674 2.571692 1.431136 3.438579 5.517381 2.458799 0.000000 5.724027 9.969644 2.771858 3.652028 6.217307 7.232241 8.603519 2.492852 5.052358 7.331529 3.769194 2.476206 5.884338 6.493023 1.401579 2.848294 0.000000 4.146062 9.066514 3.655947 2.783555 6.032755 6.214569 8.139258 2.498236 4.627992 6.753145 3.836764 2.462082 4.791019 6.829778 2.822557 1.405186 2.468818 0.000000 5.383697 10.085745 2.379295 2.379531 6.686631 7.259574 8.959862 1.480468 5.363720 7.609673 4.285395 2.826837 5.843655 7.230355 2.417903 2.434633 1.413735 1.413040 0.000000 5.425363 1.247505 12.393227 11.922560 3.737934 3.069066 1.432560 11.513253 4.780386 2.518871 6.082561 7.375036 4.418066 4.318498 8.536962 7.766751 9.819054 9.153919 10.075099 0.000000 6.847493 2.454527 13.696647 13.310271 4.870060 4.473055 2.463678 12.858277 6.054187 3.796761 7.299375 8.653757 5.817812 5.151620 9.744180 9.134646 11.066860 10.531894 11.404670 1.525307 0.000000 4.313720 6.760478 6.703904 7.092641 2.606177 4.444281 5.006097 6.208882 2.096219 3.965945 1.100744 2.140329 3.589068 2.568806 2.532692 3.482378 3.934188 4.600485 4.763145 6.333689 7.414120 0.000000 5.617378 4.578057 10.331711 10.534775 2.109738 3.992848 2.581798 9.767153 3.433932 2.702394 4.055917 5.503346 4.375005 1.101908 6.172479 6.517616 7.569745 7.853434 8.296406 3.754479 4.385771 3.656490 0.000000 5.427034 5.839196 9.173009 9.547497 2.138930 4.348205 3.613993 8.696261 3.013980 3.259393 3.188543 4.551237 4.291762 1.106139 5.026885 5.717554 6.413986 6.968461 7.250191 5.007568 5.668021 2.560499 1.798421 0.000000 5.204237 5.627242 8.772951 9.143488 2.116741 4.313588 3.856352 8.292962 2.798978 3.326348 2.871716 4.186068 4.118805 1.105159 4.653884 5.354222 6.027964 6.583288 6.853331 5.074240 5.980874 2.269676 1.775061 1.796350 0.000000 5.440377 3.227651 11.491118 11.342808 2.645486 3.253987 1.022471 10.754797 3.971961 2.074226 5.056133 6.474072 4.231359 2.768912 7.436782 7.173390 8.795571 8.572250 9.280829 2.098073 2.531573 5.028337 2.198865 3.163550 3.749786 0.000000 5.595280 8.887553 4.825427 5.765563 4.814750 6.402938 7.229263 4.648726 4.011583 6.127973 2.641416 2.189954 5.279487 4.710804 1.096805 3.453263 2.158594 3.919362 3.412087 8.539729 9.645215 2.231390 5.764531 4.529232 4.186548 7.247959 0.000000 1.974116 6.976937 5.785159 4.850283 4.387913 4.111104 6.211347 4.669347 2.986170 4.819300 2.823365 2.185030 2.709958 5.492835 3.450922 1.094189 3.942464 2.173457 3.430563 7.119133 8.523448 3.886138 6.403412 5.802608 5.473457 6.761711 4.358563 0.000000 6.806583 10.921835 2.424975 3.972637 7.057937 8.235680 9.471500 2.689571 5.985209 8.246061 4.647779 3.476910 6.916072 7.165009 2.188238 3.940696 1.092798 3.449071 2.171097 10.722617 11.927188 4.615426 8.229981 7.005510 6.629190 9.594100 2.515505 5.034883 0.000000 4.359678 9.441959 3.979954 2.440249 6.773066 6.620695 8.723759 2.695945 5.350990 7.330063 4.745562 3.460555 5.231221 7.697013 3.915375 2.181600 3.448410 1.093185 2.169072 9.636726 11.046547 5.594857 8.686181 7.882416 7.501234 9.234686 5.012153 2.523166 4.333728 0.000000 7.527902 2.611252 14.516326 14.070272 5.744720 5.188996 3.365644 13.654826 6.891211 4.632596 8.154706 9.487066 6.561597 6.025825 10.599526 9.915469 11.909695 11.302869 12.211547 2.150218 1.099637 8.295354 5.207675 6.627961 6.760412 3.548662 10.519022 9.262591 12.781605 11.777019 0.000000 6.998777 3.026437 13.964755 13.510706 5.269654 4.680425 2.913480 13.099286 6.374977 4.145163 7.636119 8.952584 6.037645 5.658428 10.073305 9.368945 11.372517 10.751026 11.661203 2.162317 1.105935 7.798965 5.001970 6.024663 6.593234 2.901672 10.013754 8.718600 12.250556 11.224593 1.786078 0.000000 7.322668 3.290997 13.737131 13.533521 4.839054 4.962118 2.636737 12.983033 6.157040 4.029563 7.286856 8.704346 6.192706 4.802363 9.675148 9.346228 11.039551 10.751341 11.510098 2.205397 1.105417 7.235988 3.905452 5.227426 5.622346 2.305220 9.452734 8.847685 11.831159 11.358011 1.796972 1.789524 0.000000 1.1362871 0.1015882 0.0940596 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= 221 221 221 221 221 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 59130 LenC2= 9042 LenP2D= 29102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.05D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 215 215 215 216 216 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1020.48354367024 -1020.45181968469 0.031723985553 -1014.47674910664 5.975070578056 -1020.51479198289 -6.038042876258 -1020.93192462585 -0.417132642958 -1020.74652982526 0.185394800586 -1021.06984005010 -0.323310224838 -1021.08733559402 -0.017495543913 -1021.09004388947 -0.002708295454 -1021.09094995248 -0.000906063008 -1021.09131017269 -0.000360220212 -1021.09138950895 -0.000079336262 -1021.09140245885 -0.000012949895 -1021.09141237850 -0.000009919650 -1021.09141902319 -0.000006644697 -1021.09150187940 -0.000082856206 -1021.09150161978 0.000000259619 -1021.09150228786 -0.000000668078 -1021.09150242901 -0.000000141147 -1021.09150249474 -0.000000065732 -1021.09150249611 -0.000000001368 -1021.09150249813 -0.000000002029 -1021.09150249824 -0.000000000110 -1021.09150249828 -0.000000000035 -1021.09150250 24 1.018274241559e+03 -5.511957420973e+03 1.909674600302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 4160749568 MDV= 3782562149 LenX= 3782562149 LenY= 3782506952 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.11758692e+00 4.44790240e+00 -1.42220054e-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 8 8 8 8 7 7 7 7 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 0.041783841 -0.034715929 0.001412329 0.011935176 -0.028026503 0.001101314 0.020334103 -0.006400220 0.048102905 0.018546511 -0.010545402 -0.048091200 -0.012151150 0.034258746 0.002113878 -0.003136117 -0.030198724 0.000663267 0.013871977 0.030230697 0.000312192 -0.001552375 -0.000013057 0.000000711 0.017750700 -0.017995191 0.000521636 -0.001397679 -0.019491600 0.000565211 0.007162185 0.030633183 -0.000957018 -0.030896522 0.005313524 0.000335418 -0.026049585 0.018144402 -0.000731002 -0.005243093 0.004501024 -0.002846139 0.013565665 -0.002034291 0.013762446 0.012882636 -0.003245364 -0.013799582 -0.000119557 0.002036929 0.020216310 -0.000987206 0.000409446 -0.020321053 -0.023014995 0.010129361 0.000072765 -0.032380503 -0.007869267 -0.001279956 -0.006600036 0.001074880 0.001963714 -0.001017506 0.011152836 -0.000375997 -0.004879132 0.002570107 0.005782644 -0.002597344 0.005309093 -0.007536623 0.004650618 0.000102917 0.001419611 -0.005049395 0.002988503 -0.000178218 -0.003629502 0.000749590 0.003154878 -0.003775987 0.000504799 -0.003074943 0.006778652 -0.003458145 0.000683554 0.006744843 -0.003526652 -0.000659552 -0.000982198 -0.002798288 -0.000347546 -0.005032180 0.004082866 -0.006148984 -0.005514843 0.006125729 0.004163031 0.048102905 0.014521486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1021.13519066481 -1021.13525688828 -0.000066223472 -1021.13519417253 0.000062715755 -1021.13518266197 0.000011510559 -1021.13519510022 -0.000012438246 -1021.13519528457 -0.000000184355 -1021.13519556343 -0.000000278863 -1021.13519561757 -0.000000054136 -1021.13519562126 -0.000000003693 -1021.13519562162 -0.000000000358 -1021.13519562169 -0.000000000074 -1021.13519562169 0.000000000000 -1021.13519562 12 1.016588957203e+03 -5.403677939892e+03 1.856271248267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 4160749568 MDV= 3782562149 LenX= 3782562149 LenY= 3782506952 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797233 -18.796875 -18.773731 -18.765427 -14.207734 -14.092126 -14.084438 -14.008569 -10.048539 -10.045049 -10.019761 -9.990091 -9.984835 -9.978097 -9.957468 -9.956273 -9.941411 -9.941046 -9.936637 -9.933185 -9.925446 -1.105551 -0.997926 -0.982312 -0.954532 -0.950199 -0.892217 -0.851434 -0.821572 -0.769499 -0.735092 -0.714088 -0.708135 -0.696856 -0.662621 -0.623613 -0.591356 -0.583865 -0.564069 -0.548153 -0.531046 -0.515683 -0.496619 -0.483489 -0.469501 -0.465529 -0.462073 -0.453806 -0.450137 -0.432559 -0.429333 -0.420681 -0.415978 -0.407759 -0.405581 -0.393748 -0.389984 -0.376948 -0.375333 -0.367683 -0.362263 -0.358981 -0.333527 -0.325784 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0.000000717 0.000000836 276.16349999999983 AuxInfo=1/0/N:21,14,15,16,17,18,11,20,12,19,9,13,10,7,6,5,8,2,1,3,4/E:(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:33O1O1O1O1NN2NNC3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s3s4;s5;s5s6s7;s9;s11;s1s6s9;s5;s12;s12;s15;s16;s8s17s18;s2s7;s20;s11;s14;s14;s14;s7;s15;s16;s17;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000052818 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H12N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.16349999999983 0 1 AuxInfo=1/0/N:21,14,15,16,17,18,11,20,12,19,9,13,10,7,6,5,8,2,1,3,4/E:(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:33O1O1O1O1NN2NNC3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s3s4;s5;s5s6s7;s9;s11;s1s6s9;s5;s12;s12;s15;s16;s8s17s18;s2s7;s20;s11;s14;s14;s14;s7;s15;s16;s17;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10501.inp" -scrdir="/scratch/" chk=000052818-Freq.chk nprocshared=8 mem=31GB #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 000052818 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 2 2 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 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| 0.000124 0.000037 0.094255 0.019417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.800816e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1509.6825443274 234 552 234 75 75 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 33 33 33 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 0 276.16349999999983 AuxInfo=1/0/N:21,14,15,16,17,18,11,20,12,19,9,13,10,7,6,5,8,2,1,3,4/E:(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:33O1O1O1O1NN2NNC3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s3s4;s5;s5s6s7;s9;s11;s1s6s9;s5;s12;s12;s15;s16;s8s17s18;s2s7;s20;s11;s14;s14;s14;s7;s15;s16;s17;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.182750 0.000000 7.750954 12.429400 0.000000 6.765732 11.782172 2.282886 0.000000 3.549379 4.234740 8.899756 8.790114 0.000000 2.377744 3.031243 9.627342 8.954512 2.314330 0.000000 4.729160 2.356789 11.238147 10.922725 2.423315 2.426680 0.000000 6.643169 11.478393 1.293903 1.291973 8.164570 8.648288 10.421405 0.000000 2.503799 5.019908 7.642766 7.398214 1.422300 2.398544 3.599344 6.830847 0.000000 3.414891 2.943563 9.914760 9.536094 1.412748 1.332327 1.394595 9.061682 2.281533 0.000000 3.259332 6.355219 6.451809 6.496056 2.452253 3.762069 4.837019 5.765420 1.380586 3.600703 0.000000 3.495862 7.519721 5.045354 5.045451 3.869735 4.762491 6.193514 4.307305 2.603843 4.884011 1.462105 0.000000 1.260141 4.366669 8.216297 7.538989 2.322255 1.425134 3.564912 7.224404 1.532503 2.203238 2.686016 3.443730 0.000000 4.942638 5.024199 9.257760 9.487823 1.463912 3.714484 2.990546 8.700049 2.562480 2.578351 3.002630 4.444691 3.752145 0.000000 4.925872 8.763557 4.172556 4.796839 4.877239 6.102602 7.286027 3.769844 3.806641 6.059283 2.459748 1.433676 4.837818 5.093443 0.000000 2.967084 7.726019 4.813364 4.188301 4.644306 4.862744 6.735169 3.785841 3.231572 5.350675 2.571693 1.431136 3.438579 5.517381 2.458799 0.000000 5.724028 9.969644 2.771858 3.652028 6.217307 7.232242 8.603519 2.492852 5.052358 7.331530 3.769195 2.476207 5.884339 6.493024 1.401580 2.848294 0.000000 4.146062 9.066513 3.655947 2.783556 6.032755 6.214569 8.139257 2.498237 4.627991 6.753144 3.836763 2.462082 4.791018 6.829778 2.822557 1.405185 2.468817 0.000000 5.383698 10.085745 2.379295 2.379530 6.686631 7.259574 8.959862 1.480468 5.363720 7.609673 4.285395 2.826838 5.843656 7.230356 2.417904 2.434633 1.413735 1.413040 0.000000 5.425362 1.247505 12.393228 11.922560 3.737934 3.069066 1.432560 11.513254 4.780386 2.518871 6.082560 7.375036 4.418065 4.318498 8.536962 7.766752 9.819054 9.153918 10.075099 0.000000 6.847493 2.454527 13.696647 13.310271 4.870060 4.473055 2.463678 12.858277 6.054187 3.796761 7.299375 8.653757 5.817812 5.151620 9.744180 9.134646 11.066861 10.531893 11.404670 1.525308 0.000000 4.313720 6.760477 6.703904 7.092641 2.606176 4.444281 5.006096 6.208883 2.096218 3.965944 1.100743 2.140329 3.589067 2.568806 2.532692 3.482378 3.934189 4.600484 4.763146 6.333689 7.414120 0.000000 5.617378 4.578057 10.331711 10.534774 2.109738 3.992849 2.581799 9.767153 3.433931 2.702394 4.055916 5.503345 4.375005 1.101907 6.172478 6.517616 7.569745 7.853434 8.296406 3.754479 4.385772 3.656489 0.000000 5.427033 5.839195 9.173009 9.547496 2.138929 4.348204 3.613993 8.696261 3.013979 3.259393 3.188542 4.551236 4.291761 1.106139 5.026884 5.717554 6.413986 6.968459 7.250191 5.007567 5.668021 2.560498 1.798420 0.000000 5.204236 5.627242 8.772951 9.143487 2.116741 4.313589 3.856353 8.292962 2.798977 3.326348 2.871716 4.186067 4.118805 1.105159 4.653883 5.354222 6.027964 6.583287 6.853331 5.074240 5.980874 2.269675 1.775061 1.796350 0.000000 5.440376 3.227651 11.491118 11.342807 2.645486 3.253987 1.022471 10.754797 3.971960 2.074225 5.056133 6.474071 4.231358 2.768912 7.436781 7.173390 8.795571 8.572250 9.280829 2.098072 2.531574 5.028337 2.198865 3.163550 3.749786 0.000000 5.595279 8.887552 4.825427 5.765563 4.814749 6.402938 7.229263 4.648726 4.011582 6.127973 2.641415 2.189954 5.279486 4.710804 1.096804 3.453262 2.158595 3.919361 3.412087 8.539728 9.645215 2.231390 5.764530 4.529231 4.186547 7.247958 0.000000 1.974116 6.976937 5.785159 4.850283 4.387913 4.111104 6.211347 4.669348 2.986170 4.819301 2.823365 2.185030 2.709958 5.492836 3.450922 1.094189 3.942464 2.173456 3.430563 7.119133 8.523448 3.886138 6.403412 5.802607 5.473457 6.761711 4.358562 0.000000 6.806582 10.921834 2.424976 3.972636 7.057937 8.235680 9.471499 2.689571 5.985209 8.246061 4.647779 3.476910 6.916072 7.165009 2.188238 3.940695 1.092797 3.449071 2.171097 10.722617 11.927188 4.615426 8.229981 7.005509 6.629190 9.594099 2.515505 5.034882 0.000000 4.359678 9.441958 3.979955 2.440249 6.773066 6.620695 8.723759 2.695946 5.350990 7.330063 4.745562 3.460555 5.231221 7.697014 3.915376 2.181600 3.448411 1.093186 2.169071 9.636726 11.046547 5.594858 8.686181 7.882416 7.501234 9.234685 5.012153 2.523166 4.333728 0.000000 7.527901 2.611251 14.516326 14.070272 5.744720 5.188996 3.365644 13.654826 6.891211 4.632595 8.154706 9.487065 6.561597 6.025825 10.599526 9.915469 11.909695 11.302868 12.211547 2.150218 1.099637 8.295354 5.207676 6.627961 6.760412 3.548663 10.519021 9.262591 12.781605 11.777019 0.000000 6.998776 3.026437 13.964756 13.510706 5.269654 4.680425 2.913480 13.099286 6.374977 4.145163 7.636119 8.952584 6.037645 5.658428 10.073305 9.368945 11.372517 10.751025 11.661203 2.162317 1.105934 7.798965 5.001970 6.024663 6.593235 2.901672 10.013754 8.718601 12.250556 11.224592 1.786078 0.000000 7.322667 3.290996 13.737131 13.533521 4.839054 4.962117 2.636737 12.983033 6.157040 4.029562 7.286855 8.704345 6.192705 4.802363 9.675147 9.346228 11.039551 10.751340 11.510098 2.205396 1.105417 7.235988 3.905452 5.227426 5.622346 2.305220 9.452734 8.847685 11.831159 11.358011 1.796972 1.789524 0.000000 C13H12N4O4 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 0 276.16349999999983 AuxInfo=1/0/N:21,14,15,16,17,18,11,20,12,19,9,13,10,7,6,5,8,2,1,3,4/E:(3,4)(5,6)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,18.1,19.1,20.1,21.1/rA:33O1O1O1O1NN2NNC3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s3s4;s5;s5s6s7;s9;s11;s1s6s9;s5;s12;s12;s15;s16;s8s17s18;s2s7;s20;s11;s14;s14;s14;s7;s15;s16;s17;s18;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1362871 0.1015882 0.0940596 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= 11325 NPrTT= 59130 LenC2= 9042 LenP2D= 29102. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.05D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 215 215 215 215 216 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1020.53125704676 -1020.52832587824 0.002931168528 -1014.45657417539 6.071751702846 -1020.52132960402 -6.064755428625 -1018.93259697443 1.588732629586 -1021.08653671317 -2.153939738744 -1021.06905927951 0.017477433661 -1021.01973743441 0.049321845101 -1021.13197532978 -0.112237895373 -1021.13461164049 -0.002636310706 -1021.13520494884 -0.000593308353 -1021.13524077260 -0.000035823758 -1021.13524804079 -0.000007268189 -1021.13523434131 0.000013699478 -1021.13517234123 0.000062000087 -1021.13523542454 -0.000063083318 -1021.13523940633 -0.000003981784 -1021.13523976949 -0.000000363159 -1021.13523983622 -0.000000066728 -1021.13523985045 -0.000000014233 -1021.13523985165 -0.000000001199 -1021.13523985208 -0.000000000437 -1021.13523985207 0.000000000017 -1021.13523985 23 1.016588677114e+03 -5.403677299797e+03 1.856270838504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676624. IVT= 186544 IEndB= 186544 NGot= 4160749568 MDV= 3782561765 LenX= 3782561765 LenY= 3782506568 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500083. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 2.09D+03 3.49D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 6.62D+02 5.56D+00. 99 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 1.67D+00 1.08D-01. 99 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.37D-03 4.47D-03. 86 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 2.82D-07 6.02D-05. 24 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 5.40D-11 1.12D-06. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.11D-14 8.35D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 508 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 456.873 2.675 188.193 3.756 -1.460 85.449 881.101 43.859 514.447 10.562 -3.850 140.579 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1736.500S 2017-05-18T06:22:21.000+02:00 -18.79723 -18.79687 -18.77372 -18.76545 -14.20773 -14.09213 -14.08444 -14.00857 -10.04854 -10.04505 -10.01978 -9.99010 -9.98484 -9.97810 -9.95748 -9.95628 -9.94142 -9.94105 -9.93664 -9.93319 -9.92545 -1.10555 -0.99793 -0.98231 -0.95454 -0.95020 -0.89222 -0.85144 -0.82157 -0.76950 -0.73509 -0.71409 -0.70814 -0.69686 -0.66262 -0.62361 -0.59136 -0.58387 -0.56407 -0.54816 -0.53105 -0.51569 -0.49662 -0.48349 -0.46950 -0.46553 -0.46208 -0.45381 -0.45014 -0.43256 -0.42933 -0.42068 -0.41598 -0.40776 -0.40558 -0.39375 -0.38999 -0.37695 -0.37534 -0.36769 -0.36227 -0.35898 -0.33353 -0.32579 -0.31648 -0.28253 -0.26696 -0.25685 -0.25567 -0.25334 -0.25138 -0.23542 -0.23422 -0.22150 -0.21716 -0.14788 -0.11856 -0.07234 -0.06566 -0.04228 -0.01255 0.00582 0.03234 0.03837 0.05186 0.05966 0.06755 0.07341 0.08502 0.08847 0.09904 0.10424 0.11720 0.12904 0.13440 0.13845 0.14116 0.14390 0.15216 0.15714 0.16339 0.17313 0.17511 0.18707 0.19297 0.19612 0.20334 0.21436 0.22279 0.22541 0.23285 0.23838 0.24018 0.25302 0.25766 0.26052 0.27220 0.27696 0.28333 0.28816 0.29647 0.30119 0.30840 0.31534 0.32056 0.32258 0.33111 0.33489 0.34607 0.35285 0.36162 0.36196 0.36819 0.36919 0.37958 0.38615 0.40222 0.40452 0.40910 0.41245 0.42265 0.44134 0.45625 0.46335 0.46731 0.48127 0.48215 0.50396 0.51951 0.52949 0.53446 0.54027 0.55117 0.55710 0.56643 0.57038 0.58546 0.60347 0.61913 0.62449 0.63999 0.66177 0.66550 0.67626 0.68835 0.69191 0.70583 0.71010 0.72965 0.73667 0.75793 0.77514 0.78536 0.79572 0.82535 0.82783 0.83996 0.85469 0.86853 0.88753 0.89188 0.90167 0.91163 0.94401 0.96435 0.96837 0.97846 1.00806 1.01729 1.02422 1.03138 1.03725 1.05338 1.06058 1.07912 1.09311 1.09697 1.11853 1.16920 1.19450 1.20909 1.30138 1.33126 1.36361 1.37469 1.42265 1.43341 1.45090 1.47966 1.54609 1.62428 1.74550 1.77816 22.26010 22.37704 22.40256 22.44920 22.49331 22.52847 22.54723 22.55894 22.57588 22.61309 22.70653 22.73557 22.75665 31.34581 31.42575 31.47770 31.54089 41.45123 41.50458 41.55171 41.55893 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 O O O O N N N N 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 -0.211849 -0.160369 -0.213498 -0.206072 -0.271388 -0.012702 -0.435165 0.025324 0.305674 0.271929 -0.375710 0.503561 -0.029714 -0.661157 -0.398217 -0.360404 -0.388892 -0.390020 0.381376 0.233729 -0.783295 0.223909 0.230650 0.251272 0.258260 0.322840 0.229312 0.329180 0.287283 0.289729 0.273582 0.263193 0.217650 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 N N N N C C C C C C C C C C C C C -0.211849 -0.160369 -0.213498 -0.206072 -0.271388 -0.012702 -0.112325 0.025324 0.305674 0.271929 -0.151801 0.503561 -0.029714 0.079024 -0.168905 -0.031224 -0.101608 -0.100291 0.381376 0.233729 -0.028870 0.00000 -3.43469507e+00 4.20368826e+00 -6.29656452e-01 4.56873096e+02 2.67509869e+00 1.88193278e+02 3.75642944e+00 -1.45955061e+00 8.54485432e+01 -4.7420 -0.0006 0.0001 0.0004 3.8050 6.0523 19.7830 32.7026 43.5933 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 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 19.6976 32.5808 43.5820 60.1572 65.1347 74.3479 76.4542 105.0719 120.0555 140.2759 145.8293 178.7168 203.7858 223.4217 237.4925 282.5646 289.9276 342.8410 352.8115 376.9760 407.0982 432.6273 442.1298 502.9533 511.3888 536.0532 551.7530 564.9217 577.0886 595.9050 630.4352 646.5963 669.8913 685.1126 723.6679 734.3632 746.7350 762.9794 781.7048 839.7272 841.2611 890.2541 903.5065 915.7359 922.1762 983.2285 989.7419 1004.6649 1022.2761 1033.9797 1041.4823 1093.9147 1099.4978 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