Gaussian 09 GINC-KIMIK2030 CBGUSER 000085466 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 260.1607999999998 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s5s7;s6s8;s3s9;s4s10;s13;s14s17;s15;s16s19;s17;s18;s19;s20;s5;s5;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18047.inp" -scrdir="/scratch/" chk=000085466.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000085466 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 13 14 15 16 17 17 18 19 19 20 11 12 15 29 16 30 13 25 26 14 27 28 8 11 13 12 14 10 11 15 12 16 17 18 19 20 18 21 22 20 23 24 1.2242 1.2241 1.3636 0.9724 1.3635 0.9687 1.414 1.0098 1.0117 1.414 1.0099 1.0117 1.3963 1.4773 1.4002 1.4771 1.4001 1.3965 1.4771 1.4001 1.4772 1.3999 1.3952 1.3952 1.3952 1.3952 1.3934 1.0874 1.0875 1.3935 1.0871 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 13 13 25 14 14 27 8 8 11 7 7 12 10 10 11 9 9 12 1 1 7 2 2 8 5 5 7 6 6 8 3 3 9 4 4 10 13 13 18 14 14 17 15 15 20 16 16 19 3 4 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 29 30 25 26 26 27 28 28 11 13 13 12 14 14 11 15 15 12 16 16 7 9 9 8 10 10 7 17 17 8 18 18 9 19 19 10 20 20 18 21 21 17 22 22 20 23 23 19 24 24 109.6633 110.8445 120.8599 119.8833 119.2568 120.8641 119.8753 119.2598 120.4841 119.9144 119.6015 120.4769 119.923 119.6001 120.4871 119.9057 119.6072 120.4672 119.9252 119.6076 121.0498 119.9131 119.037 121.086 119.8663 119.0477 123.3527 116.6713 119.976 123.3287 116.6937 119.9776 123.092 116.9213 119.9867 123.1461 116.8713 119.9826 120.1054 120.91 118.9845 120.1036 120.912 118.9845 120.0995 120.9724 118.9281 120.1004 120.4128 119.4868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 30 30 25 25 26 26 27 27 28 28 11 11 13 13 8 8 13 13 8 8 11 11 7 7 14 14 7 7 12 12 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 12 12 5 5 7 7 6 6 8 8 3 3 9 9 4 4 10 10 13 13 21 21 15 15 23 23 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 15 15 16 16 13 13 13 13 14 14 14 14 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 9 19 10 20 7 17 7 17 8 18 8 18 12 14 12 14 1 9 1 9 5 17 5 17 2 10 2 10 6 18 6 18 12 16 12 16 1 7 1 7 3 19 3 19 2 8 2 8 4 20 4 20 18 21 18 21 17 22 17 22 20 23 20 23 19 24 19 24 14 22 14 22 16 24 16 24 -179.9937 -0.0359 0.1724 -179.8767 0.0277 -179.955 179.967 -0.0157 -0.2133 179.8539 -179.8878 0.1794 -0.0225 179.9829 179.9946 0.0 -179.9349 0.0532 0.0481 -179.9638 -179.9965 -0.0143 0.0205 -179.9974 179.9073 -0.0355 -0.0981 179.9591 -179.9211 0.0096 0.0843 -179.9851 -0.0335 179.9799 179.9819 -0.0047 179.9636 -0.0247 -0.0518 179.96 179.9519 -0.0047 -0.0329 -179.9894 -179.8794 0.0641 0.1073 -179.9493 179.954 0.0046 -0.0327 -179.9822 -179.9976 -0.0116 0.0191 -179.995 179.9303 -0.0516 -0.0048 -179.9867 -179.9449 0.0339 0.0142 179.993 -179.9475 0.0341 0.005 179.9866 -0.0095 179.9727 -179.9957 -0.0135 -0.0144 -179.9962 -179.9936 0.0246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8853 LenP2D= 29542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.09D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01068 0.01074 0.01364 0.01507 0.01507 0.01507 0.01541 0.01621 0.01637 0.01770 0.01830 0.01873 0.01909 0.01918 0.01988 0.02116 0.02121 0.02130 0.02140 0.02155 0.02158 0.02160 0.02161 0.02166 0.02167 0.02173 0.11109 0.13383 0.14895 0.15984 0.16000 0.16000 0.16001 0.16020 0.16023 0.16253 0.18598 0.21231 0.22477 0.22645 0.23196 0.23995 0.24773 0.24878 0.25000 0.25000 0.25001 0.25036 0.25858 0.27555 0.28992 0.32590 0.32706 0.34622 0.34820 0.35108 0.35134 0.35196 0.35496 0.37345 0.39707 0.41624 0.42235 0.42686 0.43345 0.43404 0.44542 0.45343 0.45675 0.45689 0.45928 0.45957 0.46010 0.46123 0.46601 0.46720 0.48840 0.50832 0.52926 0.53795 0.66293 0.77158 0.91667 1.05132 RFO step: Lambda=-5.10217612D-06. 1 2 0.00139930 0.00000098 0.00000077 0.00000050 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 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 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 2.44974 2.51327 2.64300 1.87592 2.59577 1.98206 2.59962 1.96406 1.92340 2.59899 1.95697 1.92311 2.73172 2.79033 2.71646 2.73965 2.72126 2.72386 2.80530 2.69418 2.76392 2.71814 2.72227 2.71626 2.69232 2.67845 2.61955 2.07269 2.07210 2.64252 2.07577 2.06561 1.91054 1.84291 2.01332 2.10570 2.16417 2.02659 2.10476 2.15183 2.11555 2.08405 2.08359 2.08468 2.10364 2.09486 2.08500 2.05954 2.13865 2.11049 2.10927 2.06342 2.10471 2.10889 2.06958 2.11225 2.06988 2.10106 2.12789 2.08137 2.07393 2.12522 2.08866 2.06930 2.10327 2.08148 2.09844 2.13245 2.06419 2.08655 2.12276 2.06877 2.09166 2.11269 2.07499 2.09550 2.12319 2.07816 2.08183 2.08938 2.06888 2.12493 -3.14157 0.00000 -0.00042 3.14105 0.00008 -3.14148 3.14154 -0.00002 -0.00024 3.14130 -3.14156 -0.00002 0.00012 -3.14148 -3.14154 0.00004 -3.14085 -0.00057 0.00082 3.14110 -3.14157 -0.00001 -0.00005 3.14151 3.14138 0.00043 -0.00020 -3.14115 3.14150 -0.00004 -0.00010 3.14154 0.00007 -3.14153 -3.14152 0.00006 3.14074 0.00047 -0.00085 -3.14113 3.14159 0.00002 -0.00001 -3.14158 -3.14150 -0.00053 0.00010 3.14107 3.14135 -0.00012 -0.00025 3.14147 3.14154 0.00000 -0.00002 -3.14156 -3.14153 0.00003 0.00001 3.14157 3.14157 0.00003 -0.00005 -3.14159 -3.14138 0.00011 0.00009 3.14158 0.00002 -3.14154 3.14157 0.00001 -0.00001 -3.14150 3.14153 0.00004 -0.00030 0.00011 -0.00003 0.00005 -0.00030 0.00069 0.00014 -0.00010 -0.00002 0.00003 0.00005 0.00002 -0.00001 -0.00022 -0.00012 0.00025 0.00047 0.00002 -0.00007 -0.00004 0.00036 0.00047 -0.00004 0.00007 -0.00009 0.00007 -0.00012 0.00000 0.00000 -0.00016 0.00002 0.00000 0.00008 -0.00017 0.00011 0.00000 -0.00011 0.00006 -0.00005 -0.00001 0.00019 0.00020 -0.00039 -0.00019 -0.00024 0.00043 0.00009 0.00014 -0.00022 -0.00015 -0.00025 0.00040 -0.00016 0.00014 0.00002 -0.00012 0.00007 0.00004 -0.00012 0.00012 0.00000 0.00038 -0.00033 -0.00004 -0.00004 -0.00001 0.00005 0.00029 -0.00028 -0.00001 -0.00001 0.00002 -0.00001 0.00009 -0.00002 -0.00006 0.00000 -0.00002 0.00002 0.00007 -0.00001 -0.00006 0.00000 0.00000 0.00004 0.00005 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00010 -0.00001 -0.00016 -0.00018 -0.00052 0.00004 0.00001 0.00000 0.00005 0.00011 0.00000 -0.00021 -0.00023 -0.00035 0.00058 0.00005 -0.00007 -0.00046 -0.00033 0.00039 -0.00004 -0.00027 -0.00020 -0.00021 -0.00019 0.00003 -0.00006 -0.00007 0.00006 -0.00013 -0.00003 0.00010 -0.00035 -0.00036 0.00021 0.00015 -0.00024 0.00007 0.00017 0.00004 0.00014 -0.00017 -0.00022 -0.00032 0.00054 0.00017 0.00032 -0.00049 -0.00033 -0.00043 0.00075 0.00014 -0.00039 0.00024 -0.00012 0.00003 0.00010 -0.00020 -0.00001 0.00021 0.00030 -0.00053 0.00022 -0.00016 0.00012 0.00005 0.00032 -0.00053 0.00021 -0.00019 0.00003 0.00015 -0.00006 0.00000 0.00006 -0.00019 0.00015 0.00005 0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00030 0.00038 0.00001 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-0.00001 -0.00009 0.00010 -0.00005 0.00024 -0.00019 -0.00053 0.00084 -0.00031 -0.00031 0.00002 0.00028 -0.00009 0.00034 -0.00025 0.00036 -0.00011 -0.00025 0.00032 -0.00018 -0.00014 0.00002 0.00042 -0.00045 0.00008 0.00023 -0.00030 0.00026 0.00010 -0.00036 0.00030 -0.00016 -0.00014 0.00014 0.00022 -0.00036 -0.00001 0.00003 0.00058 0.00077 -0.00056 -0.00070 0.00007 -0.00007 0.00029 0.00034 -0.00005 0.00000 -0.00009 -0.00007 -0.00002 0.00000 -0.00147 0.00079 -0.00154 0.00072 -0.00021 -0.00007 -0.00014 -0.00001 0.00020 -0.00068 0.00018 -0.00070 0.00011 0.00006 0.00013 0.00008 -0.00001 -0.00007 0.00001 -0.00004 0.00153 -0.00073 0.00151 -0.00076 -0.00004 -0.00008 -0.00001 -0.00005 -0.00013 0.00073 -0.00008 0.00078 0.00034 0.00015 0.00029 0.00010 0.00022 0.00011 0.00009 -0.00003 -0.00009 -0.00003 -0.00005 0.00001 0.00005 -0.00002 0.00009 0.00002 -0.00033 -0.00017 -0.00014 0.00001 -0.00002 -0.00009 0.00009 0.00003 0.00003 -0.00014 0.00009 -0.00007 -0.00027 0.00045 -0.00022 0.00001 -0.00067 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-0.00005 -0.00011 -0.00004 -0.00010 -0.00016 0.00108 -0.00011 0.00113 0.00051 0.00023 0.00047 0.00019 0.00026 0.00012 0.00011 -0.00002 -0.00014 -0.00006 -0.00008 0.00000 0.00008 -0.00002 0.00014 0.00003 -0.00047 -0.00026 -0.00021 0.00001 -0.00003 -0.00011 0.00011 0.00002 0.00002 -0.00020 0.00013 -0.00009 2.44947 2.51372 2.64278 1.87593 2.59510 1.98405 2.59985 1.96384 1.92336 2.59905 1.95689 1.92312 2.73176 2.79007 2.71626 2.73982 2.72170 2.72399 2.80530 2.69411 2.76415 2.71887 2.72209 2.71624 2.69240 2.67870 2.61956 2.07269 2.07209 2.64228 2.07585 2.06563 1.91080 1.84219 2.01381 2.10555 2.16382 2.02690 2.10452 2.15177 2.11588 2.08446 2.08284 2.08425 2.10321 2.09573 2.08516 2.05977 2.13826 2.11012 2.10909 2.06398 2.10432 2.10934 2.06952 2.11181 2.06993 2.10144 2.12760 2.08170 2.07388 2.12589 2.08802 2.06928 2.10343 2.08141 2.09835 2.13280 2.06407 2.08631 2.12265 2.06903 2.09150 2.11289 2.07510 2.09520 2.12330 2.07815 2.08174 2.08956 2.06905 2.12458 -3.14158 0.00004 0.00045 -3.14099 -0.00047 3.14100 -3.14158 -0.00010 0.00020 -3.14138 3.14155 -0.00003 -0.00005 3.14156 3.14159 0.00001 3.14047 0.00062 -0.00117 -3.14102 3.14138 -0.00009 -0.00016 3.14155 -3.14150 -0.00054 0.00008 3.14104 -3.14152 0.00007 0.00009 -3.14151 0.00003 3.14157 -3.14155 -0.00001 -3.14045 -0.00060 0.00113 3.14098 3.14154 -0.00009 -0.00004 3.14152 3.14153 0.00055 -0.00001 -3.14099 -3.14132 0.00012 0.00022 -3.14153 -3.14139 0.00012 0.00009 -3.14159 3.14152 -0.00003 -0.00007 3.14157 -3.14153 0.00000 0.00009 -3.14156 3.14133 -0.00015 -0.00012 3.14159 -0.00001 3.14153 -3.14151 0.00003 0.00001 3.14149 -3.14152 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000692 0.000136 0.005716 0.001399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.004134e-06 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 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 13 14 15 16 17 17 18 19 19 20 11 12 15 29 16 30 13 25 26 14 27 28 8 11 13 12 14 10 11 15 12 16 17 18 19 20 18 21 22 20 23 24 1.2963 1.33 1.3986 0.9927 1.3736 1.0489 1.3757 1.0393 1.0178 1.3753 1.0356 1.0177 1.4456 1.4766 1.4375 1.4498 1.44 1.4414 1.4845 1.4257 1.4626 1.4384 1.4406 1.4374 1.4247 1.4174 1.3862 1.0968 1.0965 1.3984 1.0985 1.0931 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0007|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 15 16 13 13 25 14 14 27 8 8 11 7 7 12 10 10 11 9 9 12 1 1 7 2 2 8 5 5 7 6 6 8 3 3 9 4 4 10 13 13 18 14 14 17 15 15 20 16 16 19 3 4 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 29 30 25 26 26 27 28 28 11 13 13 12 14 14 11 15 15 12 16 16 7 9 9 8 10 10 7 17 17 8 18 18 9 19 19 10 20 20 18 21 21 17 22 22 20 23 23 19 24 24 109.466 105.5908 115.3546 120.6478 123.9975 116.1151 120.594 123.2909 121.2119 119.4072 119.3809 119.4435 120.5298 120.0267 119.4618 118.0027 122.5355 120.9224 120.8525 118.2251 120.5911 120.8304 118.5784 121.0228 118.5952 120.382 121.919 119.2537 118.8273 121.7662 119.6715 118.5623 120.5086 119.2598 120.2316 122.1804 118.2691 119.5505 121.6252 118.5317 119.8431 121.0482 118.8884 120.0634 121.6501 119.0699 119.28 119.7126 118.538 121.7494 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 29 29 30 30 25 25 26 26 27 27 28 28 11 11 13 13 8 8 13 13 8 8 11 11 7 7 14 14 7 7 12 12 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 12 12 5 5 7 7 6 6 8 8 3 3 9 9 4 4 10 10 13 13 21 21 15 15 23 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 15 15 16 16 13 13 13 13 14 14 14 14 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 9 19 10 20 7 17 7 17 8 18 8 18 12 14 12 14 1 9 1 9 5 17 5 17 2 10 2 10 6 18 6 18 12 16 12 16 1 7 1 7 3 19 3 19 2 8 2 8 4 20 4 20 18 21 18 21 17 22 17 22 20 23 20 23 19 24 19 24 14 22 14 22 16 24 16 -179.9985 0.0002 -0.024 -180.031 0.0045 180.0063 -180.0032 -0.0014 -0.0135 -180.0167 180.0019 -0.0013 0.0071 180.0064 180.0029 0.0022 180.0427 -0.0326 0.0469 -180.0285 180.0012 -0.0006 -0.0029 179.9953 -180.012 0.0246 -0.0113 180.0253 -180.0052 -0.0021 -0.0059 -180.0028 0.0041 180.0037 -179.9959 0.0037 -180.0488 0.0267 -0.0488 180.0267 179.9997 0.001 -0.0003 180.001 180.0053 -0.0305 0.0057 -180.03 -180.0139 -0.0068 -0.0144 -180.0073 -180.0028 -0.0002 -0.001 -179.9984 180.0035 0.0017 0.0004 179.9986 -180.0013 0.0017 -0.0026 -179.9997 180.012 0.0061 0.0052 179.9993 0.0011 180.003 -180.0015 0.0004 -0.0005 180.0055 -180.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.1607999999998 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s5s7;s6s8;s3s9;s4s10;s13;s14s17;s15;s16s19;s17;s18;s19;s20;s5;s5;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.343000 0.000000 2.551471 5.998036 0.000000 5.998816 2.551754 5.515700 0.000000 2.587178 6.058148 5.133838 7.572359 0.000000 6.057810 2.587125 7.571354 5.134052 5.615900 0.000000 2.355064 3.606581 4.353349 5.163330 2.477251 3.738565 0.000000 3.606549 2.355300 5.162737 4.354198 3.738711 2.476911 1.396300 0.000000 2.341718 3.597555 2.429876 3.689023 4.385165 5.202608 2.546000 2.903856 0.000000 3.598022 2.341264 3.688734 2.430227 5.203190 4.384682 2.903918 2.546200 1.396500 0.000000 1.224159 4.118922 2.877808 4.924842 2.909124 4.971696 1.477254 2.494941 1.477051 2.494974 0.000000 4.119017 1.224071 4.924418 2.878781 4.971839 2.908437 2.494750 1.477137 2.494890 1.477239 2.894900 0.000000 2.805379 4.774450 5.229189 6.539018 1.413951 4.205329 1.400197 2.420793 3.823908 4.303916 2.487229 3.777662 0.000000 4.774242 2.805817 6.538299 5.230009 4.205265 1.413992 2.420802 1.400086 4.303743 3.823974 3.777795 2.487015 2.793000 0.000000 2.783617 4.760899 1.363592 4.154916 5.251192 6.576644 3.823875 4.303733 1.400073 2.420752 2.487019 3.777644 4.973200 5.703717 0.000000 4.761423 2.782778 4.155082 1.363470 6.577107 5.250359 4.303605 3.823828 2.420830 1.399887 3.777606 2.487027 5.703701 4.973000 2.792900 0.000000 4.199248 5.008178 6.586682 7.147069 2.391003 3.680157 2.420601 2.793639 4.966601 5.158892 3.769236 4.270735 1.395209 2.416241 6.219673 6.524894 0.000000 5.007875 4.199655 7.146315 6.587479 3.679954 2.391302 2.793729 2.420500 5.158762 4.966700 4.270942 3.769016 2.416288 1.395181 6.524997 6.219505 1.393400 0.000000 4.177659 4.989129 2.351309 3.634716 6.611123 7.177954 4.966600 5.158804 2.420600 2.793642 3.769056 4.270841 6.219715 6.524997 1.395181 2.416302 7.387200 7.517436 0.000000 4.989824 4.176838 3.635245 2.350587 7.178579 6.610338 5.158727 4.966600 2.793789 2.420401 4.270800 3.769078 6.525053 6.219563 2.416278 1.395195 7.517416 7.387100 1.393500 0.000000 4.877004 6.071671 7.368599 8.234492 2.609508 4.533847 3.412526 3.880951 5.941107 6.222196 4.650323 5.357984 2.165139 3.394541 7.133515 7.597363 1.087424 2.143017 8.355068 8.556655 0.000000 6.071406 4.877514 8.233796 7.369454 4.533602 2.610019 3.881098 3.412483 6.222119 5.941248 5.358249 4.650155 3.394636 2.165183 7.597515 7.133372 2.143064 1.087481 8.556714 8.354994 2.447300 0.000000 4.854188 6.051364 2.587611 4.491838 7.388523 8.265016 5.941241 6.221972 3.412564 3.880591 4.650422 5.357724 7.133803 7.597288 2.165478 3.393887 8.355224 8.556640 1.087075 2.142211 9.289900 9.606557 0.000000 6.053856 4.845452 4.498151 2.576799 8.265410 7.380450 6.219598 5.936675 3.880604 3.408464 5.357585 4.644630 7.595443 7.128022 3.397512 2.159405 8.553409 8.350299 2.148028 1.086841 9.603606 9.284403 2.454306 0.000000 1.886153 6.296386 4.343660 7.491796 1.009834 6.240816 2.718658 4.101388 4.029367 5.066390 2.596223 5.127494 2.117506 4.831889 4.664947 6.373664 3.318403 4.519137 6.056073 6.788740 3.618284 5.442519 6.735982 7.867804 0.000000 3.538446 6.880746 6.060154 8.525393 1.011734 6.133874 3.378451 4.529168 5.396232 6.182364 3.920623 5.851165 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13239 0.85927 0.96490 0.85773 1.35707 1.07799 0.98507 0.43308 0.18924 0.36452 1.13231 0.85941 0.95018 0.87323 1.32495 1.08150 1.04203 0.48350 0.19482 0.40187 1.13228 0.85941 0.95326 0.88095 1.11965 1.05525 1.29845 0.28240 0.27599 0.50840 1.13218 0.85955 0.94240 0.87503 1.20802 1.01908 1.27309 0.34245 0.23628 0.51037 1.15908 0.83132 0.81728 0.76677 1.01230 0.94767 1.18104 0.22492 0.20083 0.54829 1.15908 0.83132 0.81691 0.76686 1.01142 0.94825 1.18218 0.22084 0.20030 0.54895 1.17416 0.81369 0.74316 0.45762 0.91265 0.92512 0.83675 -0.03569 -0.20011 0.24159 1.17416 0.81371 0.74258 0.45606 0.90481 0.92944 0.84225 -0.06580 -0.20556 0.24477 1.17421 0.81367 0.74602 0.47110 0.91432 0.92668 0.82154 -0.02675 -0.17243 0.23476 1.17417 0.81372 0.74334 0.45008 0.91291 0.92848 0.83252 -0.02323 -0.23786 0.25965 1.17442 0.81360 0.78228 0.32631 0.94152 0.87482 0.73133 0.22130 0.07719 0.17056 1.17443 0.81359 0.78273 0.32020 0.95271 0.86539 0.72349 0.14072 0.07204 0.16285 1.17435 0.81385 0.76395 0.33701 0.95990 0.84170 0.78856 -0.17754 -0.01604 0.17574 1.17435 0.81385 0.76443 0.33814 0.96208 0.84015 0.78691 -0.17388 -0.01349 0.17572 1.17432 0.81381 0.77213 0.30017 0.97586 0.78633 0.81784 -0.05714 0.02277 0.18252 1.17435 0.81383 0.77250 0.29457 0.97228 0.79563 0.80638 0.03796 0.05702 0.18166 1.17431 0.81402 0.75019 0.54809 0.93236 0.93410 0.77799 0.11003 0.17622 0.24996 1.17430 0.81403 0.74880 0.54614 0.92980 0.93309 0.78543 0.10818 0.17759 0.25218 1.17430 0.81404 0.74778 0.54115 0.92312 0.93524 0.79446 0.08290 0.15226 0.27089 1.17432 0.81404 0.75234 0.53133 0.94108 0.92869 0.77331 0.15230 0.05884 0.23410 0.51837 0.24848 0.51835 0.24925 0.51784 0.25443 0.51386 0.22392 0.47575 0.14886 0.50140 0.20329 0.47799 0.14733 0.50083 0.20021 0.49554 0.15070 0.46949 0.13741 -2.3609 -0.3956 0.0188 2.3939 -77.3248 -110.1784 -118.6612 -11.2281 -0.0182 0.0294 24.7300 -8.1236 -16.6064 -11.2281 -0.0182 0.0294 -12.2813 1.4048 -0.0262 -50.4396 -59.6467 0.0989 8.2789 -0.3472 0.2119 -0.0189 -3258.3062 -2147.6544 -120.5557 -230.8764 -0.2123 -98.5513 0.2643 0.0005 0.0036 -802.0215 -781.5118 -431.2286 0.1020 -0.2154 2.2014 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 0 260.1607999999998 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s5s7;s6s8;s3s9;s4s10;s13;s14s17;s15;s16s19;s17;s18;s19;s20;s5;s5;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.549342 0.000000 2.643742 6.130689 0.000000 6.150418 2.467564 5.619216 0.000000 2.561435 6.149952 5.205117 7.582434 0.000000 6.152753 2.570035 7.630991 5.035997 5.632409 0.000000 2.410198 3.721785 4.407535 5.175609 2.459655 3.772316 0.000000 3.722714 2.420336 5.243412 4.314184 3.762125 2.459775 1.445564 0.000000 2.420080 3.720922 2.452209 3.771375 4.374713 5.225656 2.545808 2.936575 0.000000 3.711512 2.402092 3.748167 2.461772 5.197523 4.353151 2.900080 2.527029 1.441402 0.000000 1.296347 4.252998 2.934498 4.988863 2.891706 5.005433 1.476578 2.546006 1.484500 2.527099 0.000000 4.219678 1.329963 4.977307 2.864446 4.959319 2.890813 2.500364 1.449758 2.526572 1.462606 2.923385 0.000000 2.844835 4.908690 5.321956 6.580048 1.375662 4.257946 1.437489 2.489310 3.859755 4.337568 2.515824 3.811410 0.000000 4.915399 2.857793 6.660577 5.191243 4.257856 1.375325 2.505642 1.440029 4.376545 3.842036 3.863037 2.502970 2.882929 0.000000 2.917001 4.859602 1.398616 4.221692 5.315863 6.608677 3.871767 4.361253 1.425699 2.457634 2.552039 3.809324 5.065549 5.800913 0.000000 4.922236 2.781196 4.246560 1.373624 6.615996 5.207009 4.337737 3.822609 2.504604 1.438375 3.853688 2.489588 5.775142 4.992417 2.848530 0.000000 4.283805 5.104886 6.713142 7.156057 2.429922 3.701831 2.477610 2.841880 5.023294 5.188268 3.828258 4.291636 1.440563 2.458243 6.331702 6.581313 0.000000 5.109609 4.293279 7.267887 6.587195 3.705528 2.432036 2.861642 2.473668 5.226582 5.000612 4.338063 3.804808 2.467996 1.437385 6.631412 6.269274 1.386207 0.000000 4.339327 5.031576 2.435943 3.674313 6.690474 7.172893 5.015463 5.193345 2.471406 2.820103 3.848986 4.282079 6.317759 6.592494 1.424715 2.434977 7.491741 7.607899 0.000000 5.162924 4.198494 3.726683 2.395826 7.247957 6.593373 5.211875 4.993719 2.876609 2.467554 4.360782 3.789849 6.621469 6.271322 2.464960 1.417373 7.608127 7.467349 1.398360 0.000000 4.935128 6.179962 7.490101 8.252848 2.647303 4.583687 3.464715 3.938684 5.994169 6.256633 4.700618 5.388442 2.188065 3.451316 7.245158 7.661237 1.096819 2.153552 8.464608 8.653706 0.000000 6.182813 4.952241 8.364124 7.354572 4.584336 2.658336 3.958148 3.464412 6.296041 5.975227 5.434554 4.686819 3.460379 2.188891 7.708503 7.175752 2.155642 1.096506 8.646254 8.429494 2.481318 0.000000 5.005842 6.103238 2.654800 4.553297 7.478010 8.271321 5.995970 6.267288 3.459291 3.918543 4.729846 5.380510 7.238273 7.676619 2.181097 3.428109 8.471367 8.657983 1.098451 2.159742 9.410638 9.708037 0.000000 6.239723 4.824390 4.615767 2.602138 8.339661 7.333158 6.269987 5.948368 3.969579 3.450791 5.453584 4.652341 7.689641 7.155246 3.463249 2.164273 8.633201 8.412510 2.181477 1.093073 9.691744 9.335978 2.510933 0.000000 1.718290 6.285892 4.315176 7.396735 1.039336 6.180489 2.595998 4.030805 3.889933 4.943949 2.446870 5.006100 2.048702 4.818014 4.613943 6.299270 3.346160 4.512626 6.027338 6.745106 3.677385 5.470500 6.723376 7.835429 0.000000 3.494676 6.992205 6.122499 8.546959 1.017819 6.184084 3.382137 4.574953 5.392532 6.189128 3.909390 5.858487 2.087081 4.835447 6.312533 7.614797 2.626288 4.007564 7.697004 8.265510 2.401913 4.708947 8.463717 9.357031 1.816368 0.000000 6.295779 1.735627 7.426625 4.143798 6.183386 1.035585 4.043081 2.605962 4.975716 3.881146 5.057218 2.469141 4.818881 2.053730 6.278106 4.500598 4.508495 3.348496 6.652182 5.914555 5.468359 3.685480 7.741838 6.559740 6.593988 6.845509 0.000000 6.997267 3.501808 8.604258 5.944094 6.189052 1.017664 4.589492 3.382473 6.218902 5.370814 5.906875 3.908445 4.842109 2.086105 7.611944 6.199182 4.011238 2.631367 8.190517 7.594353 4.716876 2.417548 9.288936 8.307965 6.847879 6.611351 1.806932 0.000000 3.608085 6.825993 0.992694 5.993029 6.163997 8.495565 5.383188 6.151992 3.271434 4.424081 3.915602 5.754595 6.314404 7.582027 1.966449 4.651798 7.705199 8.239413 2.445134 3.840344 8.480593 9.334705 2.227390 4.553749 5.244178 7.059155 8.222381 9.483848 0.000000 6.093843 1.501903 6.017706 1.048860 7.186868 4.039082 4.730102 3.654395 3.866501 2.430424 4.844278 2.252717 6.064103 4.331861 4.635103 1.939431 6.463344 5.757933 4.374379 3.242729 7.554683 6.451424 5.349668 3.613484 7.141738 8.104343 3.114350 4.920030 6.529624 0.000000 0.5112553 0.3201635 0.1968747 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8842 LenP2D= 29399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.13D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -948.422413179396 -948.435360495823 -0.012947316427 -947.925183763228 0.510176732595 -948.612711247934 -0.687527484707 -948.477631602772 0.135079645162 -948.660805369340 -0.183173766568 -948.737389450608 -0.076584081268 -948.739614445546 -0.002224994938 -948.741649924305 -0.002035478758 -948.742047995875 -0.000398071570 -948.742101143789 -0.000053147915 -948.742118707912 -0.000017564123 -948.742119890546 -0.000001182634 -948.741950221223 0.000169669323 -948.741950701554 -0.000000480331 -948.741950505128 0.000000196427 -948.741950827804 -0.000000322677 -948.741950838537 -0.000000010732 -948.741950839868 -0.000000001332 -948.741950840157 -0.000000000289 -948.741950840269 -0.000000000112 -948.741950840237 0.000000000032 -948.741950840 22 9.458318366714e+02 -5.258684374062e+03 1.844245729524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.28857521e-01 -1.55650382e-01 7.39338996e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003312877 -0.084556173 -0.000050179 0.004822000 0.107345724 0.000037293 -0.019493111 -0.024508969 -0.000030989 0.037327953 0.006045291 0.000065379 -0.005252210 0.019941796 0.000012629 -0.004254617 -0.019116873 0.000116544 0.020036358 -0.015125032 0.000006897 0.024009326 0.019788285 0.000034273 -0.013848436 -0.018572301 0.000027305 -0.017465975 0.008754638 0.000022733 -0.003431046 0.065349233 0.000035537 -0.007112183 -0.097788419 -0.000016124 -0.002136134 -0.058246063 0.000034797 -0.004647765 0.058474894 -0.000123065 0.009306289 0.001344777 0.000040626 0.005482772 0.012285733 -0.000056779 -0.020239110 0.023795107 -0.000001872 -0.020339896 -0.022700328 0.000013783 0.009039378 0.018999439 0.000025296 0.017109185 -0.006775785 -0.000029528 -0.003757293 -0.004531658 0.000004081 -0.003665720 0.004544543 0.000006526 0.005653602 -0.004600694 -0.000004307 0.001640373 0.005666540 0.000007211 0.013544575 -0.000006434 -0.000042593 -0.006403167 0.000997669 0.000003252 0.011690788 0.000047731 -0.000065703 -0.006122654 -0.000837348 -0.000001603 0.016088976 -0.006633941 0.000004223 -0.034269381 0.010618619 -0.000075645 0.107345724 0.023635973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -948.776698582111 -948.776706261455 -0.000007679344 -948.776698995016 0.000007266438 -948.776712827000 -0.000013831984 -948.776714465801 -0.000001638800 -948.776714613978 -0.000000148178 -948.776714618455 -0.000000004477 -948.776714619412 -0.000000000956 -948.776714619546 -0.000000000135 -948.776714619508 0.000000000038 -948.776714619538 -0.000000000030 -948.776714620 11 9.443937292332e+02 -5.218644537035e+03 1.825080351210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796056 -18.766162 -18.762499 -18.735155 -14.017900 -14.009777 -9.988084 -9.979320 -9.978124 -9.973127 -9.972776 -9.967468 -9.930586 -9.929678 -9.928144 -9.926912 -9.926181 -9.925957 -9.921389 -9.917301 -0.978176 -0.968029 -0.931967 -0.927394 -0.859455 -0.848186 -0.792081 -0.768194 -0.731304 -0.696623 -0.682976 -0.666783 -0.618638 -0.601448 -0.596089 -0.555870 -0.538026 -0.519302 -0.513189 -0.498690 -0.483280 -0.466099 -0.454227 -0.446490 -0.436870 -0.419101 -0.414807 -0.401489 -0.399065 -0.386814 -0.377321 -0.370293 -0.368372 -0.356000 -0.355823 -0.341185 -0.332533 -0.331435 -0.327775 -0.306817 -0.306417 -0.302354 -0.262183 -0.246884 -0.243355 -0.235901 -0.222657 -0.191746 -0.189264 -0.167263 -0.123184 -0.067865 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2.825372 2.791546 2.990765 2.749902 2.896134 3.125126 3.118321 3.154816 3.100824 3.321633 3.261995 2.818006 2.908386 3.489449 3.030979 3.612243 5.285102 5.087496 5.300804 5.148129 57.416960 57.409433 57.409550 57.411996 57.401820 57.412877 57.403901 57.407709 57.405282 57.400936 57.392131 57.395010 57.385430 57.378220 80.072367 80.070655 105.845910 105.844461 105.845232 105.839631 9.443937292332D+02 PT3032.500S 2017-06-14T07:00:20.000+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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.221242 -0.343785 -0.366040 -0.398455 -0.689496 -0.686106 0.131045 0.163584 0.096899 0.146212 -0.113324 -0.008152 0.338521 0.331737 0.211393 0.093835 -0.467291 -0.469546 -0.436145 -0.360354 0.233146 0.232398 0.227726 0.262222 0.375397 0.295318 0.374686 0.298958 0.353758 0.393100 0.00000 -14.00978 -9.98808 -9.97932 -9.97812 -9.97313 -9.97278 -9.96747 -9.93059 -9.92968 -9.92814 -9.92691 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13250 0.85921 0.96569 0.88949 1.33731 1.02882 1.00840 0.44741 0.21896 0.39581 1.13241 0.85937 0.94544 0.92402 1.28567 1.01903 1.09489 0.51353 0.23882 0.45732 1.13236 0.85933 0.95725 0.89784 1.10553 1.03452 1.29946 0.28524 0.28677 0.51279 1.13230 0.85942 0.94779 0.89707 1.20615 1.00993 1.23782 0.35682 0.24739 0.50137 1.15911 0.83124 0.82162 0.77222 1.02595 0.96146 1.14836 0.25151 0.18025 0.51640 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-113.3836 -119.7827 -12.4481 -0.0038 -0.0022 28.6437 -11.1223 -17.5214 -12.4481 -0.0038 -0.0022 -16.6958 -1.1274 -0.1517 -60.3349 -60.5653 -0.0595 7.2832 -0.0202 -0.0496 -0.0110 -3251.3082 -2298.6923 -122.7443 -230.9793 0.0282 -126.6482 -0.0648 0.0527 -0.0674 -796.3534 -793.8279 -447.2320 0.0080 -0.0380 2.4223 0 -948.7767146 5.176E-9 1.652E-4 21.2959236,-8.2691769,-13.0267467,-9.2548403,-0.0028278,-0.001606 C01 [X(C14H10N2O4)] -1.3459334 -0.233089 -0.0001608 @ -0.000117449 0.000300884 0.000070081 -0.000074064 0.000111865 0.000003929 -0.000018799 0.000089575 0.000001599 0.000963517 -0.000415882 -0.000021542 0.000223062 -0.000060241 0.000008350 -0.000233492 -0.000019736 0.000009399 0.000045718 0.000097931 0.000051257 0.000117361 -0.000040911 0.000027889 -0.000001136 0.000154275 0.000044441 -0.000122666 -0.000134846 0.000017974 -0.000010185 -0.000398186 -0.000161712 0.000024142 -0.000218926 -0.000063243 0.000010706 0.000048092 0.000001374 -0.000122229 0.000108668 0.000004773 -0.000024415 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AuxInfo=1/0/N:17,18,19,20,13,14,15,16,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s5s7;s6s8;s3s9;s4s10;s13;s14s17;s15;s16s19;s17;s18;s19;s20;s5;s5;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000085466 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s5s7;s6s8;s3s9;s4s10;s13;s14s17;s15;s16s19;s17;s18;s19;s20;s5;s5;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18685.inp" -scrdir="/scratch/" chk=000085466-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000085466 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000965 0.000169 0.005203 0.001396 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.311416e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1500.3937649652 220 520 220 70 70 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 30 30 30 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 0 260.1607999999998 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s5s7;s6s8;s3s9;s4s10;s13;s14s17;s15;s16s19;s17;s18;s19;s20;s5;s5;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.549341 0.000000 2.643743 6.130689 0.000000 6.150418 2.467564 5.619215 0.000000 2.561435 6.149952 5.205118 7.582434 0.000000 6.152753 2.570035 7.630991 5.035997 5.632409 0.000000 2.410198 3.721784 4.407535 5.175608 2.459655 3.772315 0.000000 3.722714 2.420336 5.243412 4.314184 3.762125 2.459774 1.445564 0.000000 2.420079 3.720922 2.452210 3.771375 4.374712 5.225655 2.545807 2.936575 0.000000 3.711513 2.402091 3.748168 2.461772 5.197523 4.353150 2.900080 2.527029 1.441403 0.000000 1.296347 4.252997 2.934499 4.988863 2.891706 5.005432 1.476578 2.546005 1.484499 2.527099 0.000000 4.219678 1.329963 4.977307 2.864446 4.959319 2.890813 2.500364 1.449758 2.526572 1.462605 2.923385 0.000000 2.844835 4.908690 5.321957 6.580048 1.375662 4.257946 1.437489 2.489310 3.859755 4.337569 2.515825 3.811410 0.000000 4.915399 2.857793 6.660577 5.191243 4.257856 1.375325 2.505642 1.440028 4.376545 3.842036 3.863037 2.502969 2.882929 0.000000 2.917001 4.859602 1.398616 4.221692 5.315863 6.608677 3.871767 4.361253 1.425700 2.457635 2.552039 3.809324 5.065549 5.800912 0.000000 4.922236 2.781196 4.246561 1.373624 6.615996 5.207009 4.337737 3.822610 2.504605 1.438375 3.853687 2.489588 5.775143 4.992417 2.848530 0.000000 4.283805 5.104886 6.713142 7.156058 2.429922 3.701831 2.477611 2.841880 5.023294 5.188268 3.828259 4.291637 1.440563 2.458243 6.331703 6.581313 0.000000 5.109608 4.293278 7.267887 6.587195 3.705528 2.432036 2.861642 2.473667 5.226582 5.000611 4.338063 3.804808 2.467996 1.437384 6.631412 6.269274 1.386208 0.000000 4.339327 5.031576 2.435942 3.674312 6.690474 7.172892 5.015462 5.193345 2.471406 2.820104 3.848986 4.282079 6.317759 6.592493 1.424715 2.434977 7.491741 7.607898 0.000000 5.162925 4.198494 3.726683 2.395826 7.247957 6.593373 5.211875 4.993719 2.876609 2.467554 4.360782 3.789849 6.621469 6.271321 2.464961 1.417373 7.608127 7.467349 1.398361 0.000000 4.935127 6.179961 7.490101 8.252848 2.647302 4.583687 3.464715 3.938684 5.994168 6.256632 4.700617 5.388442 2.188064 3.451315 7.245157 7.661237 1.096819 2.153552 8.464607 8.653705 0.000000 6.182813 4.952241 8.364125 7.354573 4.584336 2.658336 3.958148 3.464412 6.296041 5.975227 5.434554 4.686819 3.460379 2.188892 7.708504 7.175752 2.155642 1.096506 8.646253 8.429495 2.481319 0.000000 5.005841 6.103238 2.654800 4.553297 7.478010 8.271320 5.995969 6.267288 3.459292 3.918543 4.729845 5.380510 7.238273 7.676619 2.181097 3.428109 8.471368 8.657983 1.098452 2.159742 9.410637 9.708038 0.000000 6.239723 4.824390 4.615767 2.602138 8.339661 7.333157 6.269986 5.948368 3.969580 3.450792 5.453584 4.652341 7.689641 7.155246 3.463249 2.164273 8.633201 8.412510 2.181478 1.093073 9.691744 9.335979 2.510934 0.000000 1.718290 6.285892 4.315177 7.396734 1.039336 6.180488 2.595997 4.030805 3.889932 4.943949 2.446870 5.006100 2.048702 4.818013 4.613943 6.299270 3.346159 4.512626 6.027338 6.745106 3.677384 5.470500 6.723376 7.835429 0.000000 3.494675 6.992205 6.122499 8.546959 1.017819 6.184084 3.382137 4.574952 5.392531 6.189128 3.909390 5.858487 2.087081 4.835447 6.312532 7.614797 2.626288 4.007565 7.697003 8.265510 2.401913 4.708948 8.463716 9.357031 1.816368 0.000000 6.295779 1.735627 7.426626 4.143798 6.183387 1.035585 4.043081 2.605963 4.975716 3.881145 5.057218 2.469141 4.818881 2.053731 6.278106 4.500598 4.508496 3.348496 6.652182 5.914555 5.468360 3.685481 7.741838 6.559740 6.593988 6.845510 0.000000 6.997266 3.501809 8.604259 5.944095 6.189052 1.017665 4.589492 3.382473 6.218902 5.370814 5.906875 3.908446 4.842109 2.086105 7.611944 6.199182 4.011238 2.631367 8.190517 7.594353 4.716876 2.417548 9.288936 8.307966 6.847878 6.611351 1.806932 0.000000 3.608085 6.825993 0.992693 5.993029 6.163997 8.495565 5.383188 6.151992 3.271435 4.424082 3.915602 5.754595 6.314404 7.582027 1.966449 4.651798 7.705200 8.239413 2.445134 3.840345 8.480592 9.334705 2.227390 4.553749 5.244179 7.059154 8.222381 9.483849 0.000000 6.093842 1.501903 6.017706 1.048860 7.186868 4.039083 4.730102 3.654395 3.866501 2.430423 4.844277 2.252717 6.064104 4.331861 4.635102 1.939431 6.463345 5.757933 4.374378 3.242728 7.554683 6.451425 5.349668 3.613484 7.141738 8.104343 3.114351 4.920031 6.529624 0.000000 C14H10N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:17,18,19,20,13,14,15,16,7,8,9,10,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,20.1/rA:30O1O1OONNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s5s7;s6s8;s3s9;s4s10;s13;s14s17;s15;s16s19;s17;s18;s19;s20;s5;s5;s6;s6;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5112554 0.3201635 0.1968747 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= 9870 NPrTT= 51810 LenC2= 8842 LenP2D= 29399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.13D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -948.476418010449 -948.469104404503 0.007313605945 -948.041206622897 0.427897781607 -948.598271326777 -0.557064703881 -948.563345381813 0.034925944964 -948.646010404933 -0.082665023119 -948.758937980820 -0.112927575887 -948.771514171378 -0.012576190558 -948.776164005526 -0.004649834148 -948.776715152376 -0.000551146850 -948.776765412747 -0.000050260371 -948.776773649754 -0.000008237007 -948.776774835176 -0.000001185422 -948.776719649009 0.000055186168 -948.776719594355 0.000000054654 -948.776719783113 -0.000000188758 -948.776720065054 -0.000000281941 -948.776720208087 -0.000000143034 -948.776720224338 -0.000000016251 -948.776720225012 -0.000000000674 -948.776720225089 -0.000000000077 -948.776720225079 0.000000000010 -948.776720225086 -0.000000000007 -948.776720225 23 9.443937245304e+02 -5.218644595151e+03 1.825080385430e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906085. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.13D-14 1.08D-09 XBig12= 5.12D+03 6.83D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.13D-14 1.08D-09 XBig12= 6.95D+02 3.59D+00. 90 vectors produced by pass 2 Test12= 1.13D-14 1.08D-09 XBig12= 3.62D+00 1.74D-01. 90 vectors produced by pass 3 Test12= 1.13D-14 1.08D-09 XBig12= 2.37D-03 3.62D-03. 83 vectors produced by pass 4 Test12= 1.13D-14 1.08D-09 XBig12= 4.90D-07 6.18D-05. 21 vectors produced by pass 5 Test12= 1.13D-14 1.08D-09 XBig12= 4.65D-11 8.41D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.08D-09 XBig12= 7.76D-15 7.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 466 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.844 0.377 236.267 0.003 0.010 69.415 1189.805 -12.842 619.416 -0.005 0.040 105.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2373.700S 2017-06-14T07:10:56.000+02:00 -18.79606 -18.76616 -18.76250 -18.73515 -14.01790 -14.00978 -9.98808 -9.97932 -9.97812 -9.97313 -9.97278 -9.96747 -9.93058 -9.92968 -9.92814 -9.92691 -9.92618 -9.92596 -9.92139 -9.91730 -0.97818 -0.96803 -0.93197 -0.92739 -0.85945 -0.84819 -0.79208 -0.76819 -0.73130 -0.69662 -0.68298 -0.66678 -0.61864 -0.60145 -0.59609 -0.55587 -0.53803 -0.51930 -0.51319 -0.49869 -0.48328 -0.46610 -0.45423 -0.44649 -0.43687 -0.41910 -0.41481 -0.40149 -0.39906 -0.38681 -0.37732 -0.37029 -0.36837 -0.35600 -0.35582 -0.34118 -0.33253 -0.33143 -0.32777 -0.30682 -0.30642 -0.30235 -0.26218 -0.24688 -0.24335 -0.23590 -0.22266 -0.19175 -0.18926 -0.16726 -0.12318 -0.06787 -0.05539 -0.01668 0.01067 0.02653 0.02997 0.06154 0.06804 0.08538 0.09354 0.09606 0.10703 0.13270 0.14166 0.14908 0.15381 0.15558 0.15911 0.16358 0.19586 0.20049 0.20570 0.20876 0.21402 0.21823 0.23166 0.23832 0.24029 0.24863 0.25618 0.26422 0.26694 0.29024 0.29268 0.29524 0.29967 0.30124 0.30580 0.31919 0.33351 0.33474 0.35092 0.35241 0.35997 0.36229 0.36451 0.36755 0.36850 0.37545 0.37933 0.38273 0.38935 0.39895 0.40416 0.40536 0.41575 0.41975 0.42610 0.42932 0.44876 0.45588 0.47014 0.47792 0.48102 0.49425 0.50785 0.52110 0.52755 0.53106 0.53987 0.54494 0.55378 0.57862 0.58683 0.59478 0.62326 0.63465 0.64160 0.65023 0.65791 0.67951 0.69920 0.70739 0.71531 0.73755 0.75174 0.76116 0.76701 0.77751 0.81879 0.82987 0.84746 0.85114 0.86457 0.87827 0.89401 0.92085 0.92773 0.93923 0.96350 0.97849 0.98256 1.00874 1.01705 1.03307 1.06325 1.07822 1.09102 1.10714 1.12198 1.14509 1.15173 1.16449 1.18404 1.19865 1.22113 1.23217 1.24684 1.27234 1.31584 1.34280 1.38520 1.39901 1.40939 1.50888 1.65813 1.72126 1.75912 1.80349 22.21534 22.44525 22.52011 22.56086 22.57219 22.59855 22.61908 22.63395 22.69632 22.70712 22.73263 22.73779 22.78424 22.80542 31.48598 31.51330 41.51392 41.54908 41.56540 41.58819 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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H -0.283608 -0.470509 -0.371082 -0.396066 -0.668137 -0.661591 0.128590 0.192926 0.200793 0.133687 -0.137507 0.023175 0.294811 0.289660 0.134243 0.082159 -0.416440 -0.421583 -0.381696 -0.351437 0.226631 0.227484 0.219721 0.260685 0.389852 0.299658 0.402214 0.303718 0.352384 0.397264 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 O O O O N N C C C C C C C C C C C C C C -0.283608 -0.470509 -0.018697 0.001197 0.021373 0.044341 0.128590 0.192926 0.200793 0.133687 -0.137507 0.023175 0.294811 0.289660 0.134243 0.082159 -0.189809 -0.194099 -0.161975 -0.090752 0.00000 -1.34158529e+00 2.56927695e-01 1.59999557e-04 3.71843788e+02 3.77009408e-01 2.36266769e+02 3.33779941e-03 9.64228159e-03 6.94148016e+01 -8.0630 -6.3484 -2.3730 -0.0008 -0.0007 -0.0002 47.7600 63.3625 116.7321 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 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 47.7410 63.3572 116.7316 141.1033 151.6428 194.0937 202.6248 251.3820 290.5937 310.4867 345.9600 354.9871 376.4652 395.3350 406.0182 418.2167 425.4858 440.0381 452.9152 456.5177 461.2591 468.0589 479.8500 491.0770 507.1841 529.6331 541.7794 579.0182 601.1009 664.3342 692.3538 729.7231 730.0320 753.8690 799.2952 808.5317 815.7519 828.3019 833.4928 841.1289 847.6984 930.2788 934.4869 949.6883 955.3035 969.3167 996.3599 1047.3968 1084.9657 1145.7998 1159.8468 1178.1322 1197.5921 1248.0184 1273.0091 1282.2688 1290.8027 1325.4074 1339.6284 1359.2719 1395.5111 1406.3298 1418.3171 1444.8525 1458.2922 1467.2888 1499.3578 1540.0465 1548.8100 1562.6255 1567.1409 1598.6484 1627.4337 1649.9220 2587.7553 3111.9761 3119.2998 3144.6618 3178.9814 3201.9275 3263.2056 3525.9110 3616.4722 3623.3852 6.5497 6.4631 6.7266 5.0337 8.2077 7.4202 5.8745 4.8375 5.9286 5.9634 4.4795 5.3393 3.8625 1.1663 11.4935 6.1100 6.6588 9.5952 7.5905 1.2601 3.9570 1.2044 6.1969 8.7711 3.7029 7.2579 3.7100 4.0562 3.0537 5.7268 6.5167 6.4347 7.3923 5.3711 8.5798 1.5799 1.6823 1.1402 8.4795 11.4604 1.0914 1.3436 6.4745 1.3440 5.1628 4.1540 1.0624 1.9706 1.6189 1.5359 1.4206 1.2555 2.1096 2.9844 3.9076 2.4289 3.5336 3.4508 2.5340 6.4073 3.7202 7.8629 3.7320 3.6796 3.4148 2.9417 2.6817 4.5151 4.1776 1.8230 2.4114 3.2030 2.7081 7.0545 1.0712 1.0900 1.0864 1.0981 1.0949 1.0644 1.0622 1.0655 1.0879 1.0895 0.0088 0.0153 0.0540 0.0590 0.1112 0.1647 0.1421 0.1801 0.2950 0.3387 0.3159 0.3964 0.3225 0.1074 1.1163 0.6296 0.7103 1.0947 0.9174 0.1547 0.4960 0.1555 0.8407 1.2462 0.5612 1.1995 0.6416 0.8012 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