Gaussian 09 GINC-KIMIK2030 CBGUSER 000146027 EM64L-G09RevD.01 21-Jul-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 270.17549999999983 0 1 AuxInfo=1/0/N:21,18,19,16,17,14,15,20,8,9,11,13,6,7,10,12,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1/rA:32OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s5s6;s3s7s9;s1s7;s11;s13s14;s8;s9;s16;s17s18;s4s5;s20;s14;s15;s16;s17;s5;s18;s19;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31655.inp" -scrdir="/scratch/" chk=000146027.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 000146027 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 11 13 14 14 15 16 16 17 17 18 18 19 20 21 21 21 13 29 10 12 20 11 20 26 7 10 11 12 13 9 10 16 12 17 14 15 15 22 23 18 24 19 25 19 27 28 21 30 31 32 1.3636 0.9689 1.2246 1.2247 1.2268 1.3988 1.399 1.0157 1.3965 1.4772 1.4 1.4771 1.4001 1.3965 1.4771 1.4 1.4771 1.4001 1.3952 1.3952 1.3935 1.0782 1.0871 1.3952 1.0867 1.3952 1.0867 1.3935 1.0862 1.0863 1.5081 1.0936 1.0936 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 11 11 20 7 7 10 6 6 12 9 9 10 8 8 12 2 2 6 5 5 6 3 3 7 1 1 7 11 11 15 13 13 14 8 8 18 9 9 19 16 16 19 17 17 18 4 4 5 20 20 20 30 30 31 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 29 20 26 26 10 11 11 12 13 13 10 16 16 12 17 17 6 8 8 6 14 14 7 9 9 7 15 15 15 22 22 14 23 23 18 24 24 19 25 25 19 27 27 18 28 28 5 21 21 30 31 32 31 32 32 110.7605 128.0149 115.9939 115.9912 120.472 119.9212 119.6068 120.4869 119.9092 119.6039 120.4775 119.9162 119.6064 120.4809 119.9155 119.6036 122.3089 118.6462 119.0449 123.4049 116.6114 119.9837 121.7443 119.218 119.0377 122.8456 117.1696 119.9847 120.0979 125.959 113.9431 120.1033 120.2842 119.6124 119.9834 121.4833 118.5333 119.9803 121.4327 118.587 120.1033 119.9429 119.9538 120.1014 119.9491 119.9495 127.5548 120.7973 111.6475 109.7521 109.8104 109.8419 108.9773 109.5412 108.8977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 29 29 20 20 26 26 11 11 26 26 10 10 11 11 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 10 10 16 16 9 9 16 16 9 9 10 10 8 8 17 17 8 8 12 12 5 5 6 6 1 1 7 7 11 11 22 22 8 8 24 24 9 9 25 25 16 16 27 27 4 4 4 5 5 5 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 13 13 11 11 11 11 20 20 20 20 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 16 16 16 16 12 12 12 12 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 7 15 6 14 6 14 4 21 4 21 12 13 12 13 2 8 2 8 5 14 5 14 3 9 3 9 1 15 1 15 12 17 12 17 2 6 2 6 18 24 18 24 3 7 3 7 19 25 19 25 15 22 15 22 14 23 14 23 13 23 13 23 19 27 19 27 18 28 18 28 17 28 17 28 30 31 32 30 31 32 0.0385 -179.981 179.9866 -0.0037 0.0191 -179.9713 0.1997 179.9967 -179.8327 -0.0358 -0.0408 179.9631 179.9772 -0.0189 -179.8797 0.0358 0.1023 -179.9822 -179.9805 0.0095 0.0374 -179.9726 179.9988 0.0269 -0.0051 -179.9769 179.9941 0.0141 -0.002 -179.982 0.0035 -179.9867 179.9902 0.0 179.9018 -0.0168 -0.0849 179.9965 -0.0001 179.9977 179.9867 -0.0155 -179.9805 -0.0079 0.0097 179.9823 0.0095 179.9982 -179.9808 0.0079 179.9955 0.02 0.0048 -179.9707 -179.981 0.0061 0.0001 179.9872 -0.0096 -179.9968 179.9687 -0.0185 -0.0094 -179.9959 179.9927 0.0063 -0.019 179.9939 179.992 0.0049 0.019 -179.9939 -179.9945 -0.0074 118.28 -1.4958 -121.2293 -61.5326 178.6916 58.9581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 192 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 32 32 32 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= 11026 NPrTT= 57765 LenC2= 9677 LenP2D= 31722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.19D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00566 0.01069 0.01085 0.01316 0.01529 0.01585 0.01637 0.01703 0.01707 0.01771 0.01809 0.01889 0.01916 0.01977 0.02078 0.02116 0.02120 0.02121 0.02138 0.02155 0.02157 0.02160 0.02160 0.02166 0.02166 0.04315 0.07216 0.07346 0.10136 0.10688 0.13871 0.15574 0.16000 0.16000 0.16000 0.16001 0.16006 0.16023 0.16089 0.16611 0.21556 0.21969 0.22022 0.22595 0.22833 0.23048 0.24349 0.24526 0.24910 0.25000 0.25009 0.25092 0.25938 0.26048 0.30944 0.31805 0.32112 0.33565 0.34299 0.34398 0.34532 0.34583 0.35147 0.35166 0.35202 0.35253 0.35312 0.36056 0.37085 0.39281 0.41113 0.41459 0.41916 0.43163 0.44265 0.45477 0.45691 0.45775 0.45929 0.46051 0.46105 0.46484 0.48578 0.49874 0.63060 0.75862 0.78415 0.91034 0.92103 0.97966 RFO step: Lambda=-1.46189821D-06. 1 2 3 0.00160487 0.00000182 0.00000000 0.00000161 0.00000018 0.00000018 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 D73 D74 D75 D76 D77 D78 D79 D80 2.58189 1.98266 2.44773 2.46468 2.39075 2.64955 2.65572 1.98054 2.72299 2.79023 2.71282 2.76306 2.70729 2.69568 2.81233 2.67869 2.78876 2.67849 2.71915 2.69553 2.63094 2.06302 2.06679 2.66190 2.06732 2.66090 2.06755 2.68258 2.06949 2.06933 2.88137 2.08924 2.07725 2.08889 1.85944 2.25117 1.95453 2.07749 2.08214 2.07917 2.12188 2.12524 2.09793 2.06001 2.11603 2.08467 2.08248 2.09236 2.09530 2.09552 2.13214 2.07880 2.07224 2.07387 2.12405 2.08527 2.10400 2.10084 2.07835 2.12939 2.06734 2.08646 2.11017 2.06047 2.11255 2.10738 2.06197 2.11384 2.09845 2.06279 2.12195 2.09492 2.06475 2.12352 2.09795 2.09310 2.09214 2.09509 2.09473 2.09337 2.16768 2.14296 1.97254 1.93556 1.90037 1.93958 1.90376 1.87804 1.90606 0.00133 -3.13981 -3.14090 0.00095 0.00072 -3.14062 -0.00233 3.13727 3.13923 -0.00435 -0.00035 3.14130 3.14123 -0.00031 -3.13935 -0.00058 0.00226 3.14103 -3.14131 0.00003 0.00026 -3.14158 -3.14012 0.00092 0.00142 -3.14072 -3.14072 0.00041 0.00092 -3.14114 -0.00037 3.14123 3.14139 -0.00018 3.13981 0.00095 -0.00196 -3.14082 0.00012 3.14157 -3.14130 0.00014 3.14050 -0.00055 -0.00111 3.14102 0.00014 -3.14155 -3.14144 0.00006 3.14150 0.00005 0.00016 -3.14129 3.14092 -0.00051 -0.00022 3.14153 -0.00006 3.14137 3.14138 -0.00038 0.00000 3.14153 -3.14144 0.00009 -0.00002 3.14153 -3.14151 0.00004 -0.00005 3.14159 -3.14158 0.00005 2.06111 -0.03372 -2.13387 -1.07853 3.10983 1.00967 0.00001 -0.00011 -0.00004 0.00015 0.00012 0.00005 0.00002 0.00003 -0.00006 -0.00012 0.00016 0.00000 -0.00007 -0.00008 -0.00003 -0.00002 0.00000 -0.00002 0.00005 -0.00007 -0.00010 0.00000 -0.00002 -0.00007 0.00001 -0.00006 0.00000 -0.00008 -0.00003 -0.00003 -0.00007 -0.00004 -0.00002 -0.00005 -0.00014 -0.00004 0.00016 -0.00013 -0.00004 0.00001 0.00003 0.00010 -0.00005 -0.00004 0.00005 0.00001 -0.00006 -0.00001 -0.00002 0.00003 -0.00005 0.00006 -0.00001 -0.00004 0.00009 -0.00005 0.00006 0.00004 -0.00009 -0.00014 0.00004 0.00010 0.00000 -0.00011 0.00010 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00001 -0.00005 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00006 0.00002 -0.00004 0.00002 0.00004 0.00002 -0.00017 -0.00023 -0.00001 -0.00004 -0.00006 -0.00009 -0.00002 -0.00004 0.00004 0.00002 0.00005 0.00004 0.00005 0.00004 -0.00012 0.00001 -0.00012 0.00001 -0.00005 -0.00002 -0.00005 -0.00002 -0.00011 -0.00006 -0.00011 -0.00005 -0.00010 -0.00004 -0.00011 -0.00005 0.00004 0.00004 0.00002 0.00002 0.00007 -0.00005 0.00010 -0.00003 -0.00001 0.00000 -0.00003 -0.00002 0.00007 0.00001 0.00007 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00008 0.00005 0.00002 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00007 -0.00086 0.00011 -0.00021 -0.00002 -0.00028 -0.00010 0.00006 -0.00012 -0.00025 -0.00021 -0.00002 -0.00030 -0.00008 -0.00021 0.00003 -0.00001 0.00001 -0.00007 -0.00010 -0.00006 -0.00003 -0.00003 -0.00013 -0.00005 -0.00014 -0.00003 -0.00006 -0.00004 -0.00004 -0.00016 -0.00005 -0.00009 -0.00004 0.00030 -0.00014 -0.00021 0.00035 0.00005 -0.00001 -0.00004 -0.00012 -0.00011 0.00023 -0.00009 0.00001 0.00008 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0.00075 0.00082 0.00099 0.00092 0.00099 -0.00015 0.00171 -0.00020 0.00061 0.00015 0.00076 0.00025 0.00000 0.00025 0.00028 0.00078 0.00010 0.00057 0.00006 0.00037 -0.00008 -0.00002 -0.00005 0.00028 0.00012 -0.00005 0.00006 0.00002 0.00017 0.00012 0.00023 0.00006 0.00003 0.00003 0.00002 0.00016 0.00003 0.00017 -0.00002 -0.00134 0.00022 0.00120 -0.00141 -0.00027 0.00012 0.00015 0.00052 0.00004 -0.00056 0.00033 0.00001 -0.00034 0.00000 -0.00001 0.00000 -0.00020 0.00047 -0.00026 0.00003 0.00047 -0.00051 0.00036 -0.00004 -0.00032 -0.00043 0.00057 -0.00014 0.00046 -0.00075 0.00029 0.00003 0.00020 -0.00023 0.00006 -0.00023 0.00016 0.00003 -0.00031 0.00027 -0.00006 -0.00011 0.00017 -0.00004 -0.00007 0.00011 0.00017 0.00013 -0.00030 -0.00041 -0.00001 -0.00014 0.00011 0.00014 0.00032 -0.00057 -0.00081 -0.00010 -0.00036 -0.00073 -0.00099 -0.00029 -0.00076 0.00038 -0.00009 0.00029 0.00029 0.00025 0.00024 -0.00172 0.00019 -0.00168 0.00024 -0.00046 -0.00020 -0.00050 -0.00024 -0.00069 -0.00051 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2.76314 2.70756 2.69566 2.81249 2.67864 2.78873 2.67845 2.71936 2.69555 2.63083 2.06306 2.06678 2.66194 2.06739 2.66099 2.06759 2.68255 2.06948 2.06932 2.88137 2.08922 2.07732 2.08883 1.85841 2.25125 1.95552 2.07642 2.08192 2.07928 2.12198 2.12565 2.09786 2.05968 2.11627 2.08469 2.08222 2.09236 2.09527 2.09556 2.13195 2.07913 2.07211 2.07384 2.12442 2.08492 2.10431 2.10081 2.07806 2.12902 2.06767 2.08650 2.11044 2.05982 2.11293 2.10738 2.06205 2.11376 2.09848 2.06260 2.12211 2.09494 2.06447 2.12377 2.09791 2.09302 2.09226 2.09507 2.09467 2.09344 2.16780 2.14298 1.97240 1.93521 1.90042 1.93941 1.90386 1.87816 1.90630 0.00000 3.14152 -3.14109 0.00032 -0.00049 3.14092 -0.00266 3.13631 3.13999 -0.00424 0.00021 -3.14138 -3.14146 0.00013 3.14054 -0.00001 -0.00097 -3.14152 3.14114 -0.00028 -0.00054 3.14123 3.14154 -0.00023 -0.00005 3.14136 -3.14158 0.00008 0.00002 -3.14151 0.00016 -3.14153 -3.14144 0.00005 -3.14075 -0.00018 0.00085 3.14142 -0.00005 3.14157 3.14154 -0.00003 3.14146 0.00004 -0.00004 -3.14145 -0.00002 3.14159 3.14148 -0.00010 -3.14119 0.00044 0.00022 -3.14133 3.14151 -0.00003 -0.00015 3.14150 -0.00001 3.14153 3.14154 -0.00010 0.00001 -3.14158 3.14157 -0.00001 -0.00002 -3.14159 3.14155 -0.00001 0.00003 -3.14159 -3.14157 -0.00001 2.05898 -0.03580 -2.13618 -1.08003 3.10839 1.00800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000059 0.007619 0.001605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.251279e-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 R33 R34 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 11 13 14 14 15 16 16 17 17 18 18 19 20 21 21 21 13 29 10 12 20 11 20 26 7 10 11 12 13 9 10 16 12 17 14 15 15 22 23 18 24 19 25 19 27 28 21 30 31 32 1.3663 1.0492 1.2953 1.3043 1.2651 1.4021 1.4053 1.0481 1.4409 1.4765 1.4356 1.4621 1.4326 1.4265 1.4882 1.4175 1.4757 1.4174 1.4389 1.4264 1.3922 1.0917 1.0937 1.4086 1.094 1.4081 1.0941 1.4196 1.0951 1.095 1.5248 1.1056 1.0992 1.1054 -DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 13 11 11 20 7 7 10 6 6 12 9 9 10 8 8 12 2 2 6 5 5 6 3 3 7 1 1 7 11 11 15 13 13 14 8 8 18 9 9 19 16 16 19 17 17 18 4 4 5 20 20 20 30 30 31 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 29 20 26 26 10 11 11 12 13 13 10 16 16 12 17 17 6 8 8 6 14 14 7 9 9 7 15 15 15 22 22 14 23 23 18 24 24 19 25 25 19 27 27 18 28 28 5 21 21 30 31 32 31 32 32 106.5383 128.9824 111.9865 119.0311 119.2978 119.1277 121.5745 121.7674 120.2025 118.0301 121.2397 119.443 119.3173 119.8837 120.0517 120.0646 122.1624 119.1066 118.7308 118.8241 121.699 119.477 120.55 120.3693 119.0806 122.0048 118.45 119.5452 120.9038 118.0562 121.04 120.7439 118.1421 121.114 120.2321 118.1891 121.5788 120.0298 118.3014 121.6688 120.2035 119.9258 119.8706 120.0398 120.019 119.9412 124.1992 122.7823 113.0184 110.8993 108.8831 111.1297 109.0773 107.6035 109.2089 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 29 29 20 20 26 26 11 11 26 26 10 10 11 11 7 7 11 11 7 7 10 10 6 6 13 13 6 6 12 12 10 10 16 16 9 9 16 16 9 9 10 10 8 8 17 17 8 8 12 12 5 5 6 6 1 1 7 7 11 11 22 22 8 8 24 24 9 9 25 25 16 16 27 27 4 4 4 5 5 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 13 13 11 11 11 11 20 20 20 20 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 16 16 16 16 12 12 12 12 17 17 17 17 14 14 14 14 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 7 15 6 14 6 14 4 21 4 21 12 13 12 13 2 8 2 8 5 14 5 14 3 9 3 9 1 15 1 15 12 17 12 17 2 6 2 6 18 24 18 24 3 7 3 7 19 25 19 25 15 22 15 22 14 23 14 23 13 23 13 23 19 27 19 27 18 28 18 28 17 28 17 28 30 31 32 30 31 0.076 180.1023 -179.9602 0.0543 0.0413 180.0558 -0.1337 179.7525 179.8647 -0.2491 -0.0198 -180.0169 -180.0208 -0.018 180.1284 -0.0332 0.1294 -180.0321 180.016 0.0018 0.0149 180.0008 180.0842 0.0529 0.0814 180.0501 -179.9499 0.0234 0.0528 -179.9738 -0.0214 -180.0205 -180.0115 -0.0106 -180.1023 0.0542 -0.1123 180.0442 0.0068 179.9984 180.0165 0.0082 179.9371 -0.0317 -0.0638 -180.0326 0.0078 180.0023 180.0087 0.0032 -180.0055 0.0028 0.0091 -179.9826 179.9617 -0.0293 -0.0126 179.9964 -0.0037 179.987 179.9877 -0.0216 -0.0002 -180.0035 180.0085 0.0051 -0.0011 -180.0034 180.0045 0.0022 -0.0027 -180.0004 -179.9993 0.003 118.0927 -1.9319 -122.262 -61.7954 178.18 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17549999999983 AuxInfo=1/0/N:21,18,19,16,17,14,15,20,8,9,11,13,6,7,10,12,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1/rA:32OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s5s6;s3s7s9;s1s7;s11;s13s14;s8;s9;s16;s17s18;s4s5;s20;s14;s15;s16;s17;s5;s18;s19;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.018181 0.000000 2.584682 5.343401 0.000000 6.407169 4.959772 7.665938 0.000000 5.550976 2.613622 6.050991 2.356758 0.000000 3.687051 2.369704 3.612233 4.403697 2.464310 0.000000 2.427102 3.616126 2.363332 5.324803 3.724621 1.396471 0.000000 5.158596 2.327209 3.593153 6.655868 4.378112 2.546077 2.903801 0.000000 4.348215 3.588494 2.334083 7.297998 5.193039 2.903900 2.545941 1.396511 0.000000 4.921682 1.224625 4.119477 5.198729 2.902235 1.477174 2.494869 1.477101 2.494907 0.000000 4.155371 2.829256 4.782229 3.010971 1.398760 1.400009 2.420860 3.823829 4.303712 2.487065 0.000000 2.872742 4.119154 1.224716 6.752911 4.959066 2.494993 1.477104 2.494969 1.477123 2.894969 3.777716 0.000000 1.363637 4.788208 2.818602 5.194823 4.189967 2.420793 1.400099 4.303703 3.823794 3.777652 2.792934 2.487044 0.000000 3.637449 4.222929 5.019057 2.782438 2.377310 2.420557 2.793855 4.966633 5.158810 3.769150 1.395237 4.270918 2.416324 0.000000 2.354492 5.027710 4.212360 4.084474 3.665294 2.793701 2.420623 5.158767 4.966564 4.270835 2.416281 3.769108 1.395209 1.393470 0.000000 6.533820 2.759500 4.754015 7.597113 5.247253 3.823794 4.303565 1.399961 2.420793 2.486955 4.972975 3.777631 5.703564 6.219549 6.524869 0.000000 5.223436 4.747445 2.770576 8.697036 6.567690 4.303812 3.823798 2.420912 1.400109 3.777716 5.703720 2.487065 4.973063 6.525054 6.219612 2.792982 0.000000 7.141188 4.153768 4.979064 8.944790 6.606435 4.966564 5.158625 2.420487 2.793701 3.769013 6.219520 4.270783 6.524869 7.387120 7.517340 1.395209 2.416279 0.000000 6.581038 4.969852 4.164735 9.431391 7.171377 5.158810 4.966497 2.793757 2.420557 4.270818 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0.07657 0.02312 0.17534 1.17431 0.81395 0.75552 0.55850 0.99676 0.91382 0.73702 0.16591 -0.00843 0.22215 1.17433 0.81397 0.75273 0.56888 0.92060 0.96288 0.75460 0.07105 0.15388 0.23479 1.17435 0.81394 0.75587 0.54745 0.93649 0.95943 0.73367 0.06715 0.18442 0.21200 1.17435 0.81394 0.75590 0.54897 0.93133 0.96495 0.73300 0.08225 0.16156 0.21144 1.17439 0.81407 0.75804 0.52440 0.93516 0.94717 0.73930 0.01257 0.09060 0.23273 1.17439 0.81407 0.75800 0.52536 0.95682 0.92538 0.73961 0.15974 -0.05754 0.23270 1.17451 0.81414 0.79485 0.22258 0.84526 0.92596 0.72979 0.09969 0.02723 0.15612 1.17414 0.81425 0.72710 0.71709 0.95191 0.87723 0.93366 0.25406 0.15661 0.20210 0.50741 0.16502 0.51306 0.21631 0.51427 0.19259 0.51412 0.19209 0.47883 0.13416 0.51923 0.23438 0.51914 0.23412 0.46974 0.13829 0.50919 0.24742 0.50785 0.22799 0.50943 0.24894 -2.8581 3.3726 0.0064 4.4207 -115.8967 -118.9639 -121.4061 -1.7500 0.0276 0.0096 2.8589 -0.2083 -2.6505 -1.7500 0.0276 0.0096 -172.6334 38.7632 -0.0733 13.4961 51.3537 0.1570 3.6325 -4.2477 -0.0031 -0.0187 -5656.0981 -2661.2937 -129.2377 -64.0299 1.3561 -78.1139 0.0528 -0.3335 -0.2256 -1142.8697 -999.9713 -461.7470 -0.0104 -0.0790 14.0306 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 0 270.17549999999983 AuxInfo=1/0/N:21,18,19,16,17,14,15,20,8,9,11,13,6,7,10,12,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1/rA:32OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s5s6;s3s7s9;s1s7;s11;s13s14;s8;s9;s16;s17s18;s4s5;s20;s14;s15;s16;s17;s5;s18;s19;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.137198 0.000000 2.496565 5.532576 0.000000 6.562008 4.938080 7.775148 0.000000 5.628178 2.600362 6.131502 2.360977 0.000000 3.752695 2.427766 3.718892 4.416500 2.442841 0.000000 2.448252 3.712252 2.403659 5.400389 3.754749 1.440942 0.000000 5.163574 2.401654 3.698456 6.667045 4.371270 2.550982 2.897437 0.000000 4.322295 3.701036 2.413525 7.345389 5.213872 2.938749 2.532436 1.426490 0.000000 4.965814 1.295284 4.237832 5.197968 2.884808 1.476529 2.517681 1.488223 2.540014 0.000000 4.226098 2.920448 4.883765 2.998779 1.402081 1.435562 2.480106 3.880165 4.374031 2.541791 0.000000 2.846929 4.228336 1.304251 6.811050 4.978763 2.536260 1.462149 2.512060 1.475749 2.933598 3.834160 0.000000 1.366275 4.915826 2.801905 5.319951 4.262481 2.491131 1.432637 4.329568 3.829121 3.833832 2.860455 2.481754 0.000000 3.678075 4.356280 5.066660 2.885595 2.481227 2.482783 2.845009 5.032425 5.217148 3.848430 1.438913 4.306226 2.450177 0.000000 2.399628 5.155505 4.228044 4.213995 3.749169 2.860896 2.470319 5.206016 5.002481 4.337278 2.463042 3.791956 1.426413 1.392236 0.000000 6.550782 2.814303 4.868699 7.612305 5.254269 3.842974 4.314921 1.417503 2.456034 2.507987 5.048068 3.806745 5.747062 6.310901 6.593263 0.000000 5.198513 4.865067 2.847031 8.760742 6.603637 4.356135 3.829143 2.463525 1.417398 3.834534 5.791342 2.506523 4.988093 6.597717 6.267945 2.833091 0.000000 7.150024 4.222711 5.089937 8.976448 6.626743 5.001304 5.173868 2.450353 2.828062 3.804872 6.306314 4.303810 6.566569 7.482573 7.588174 1.408616 2.449315 0.000000 6.570768 5.072623 4.254502 9.487634 7.207242 5.208886 4.979740 2.836480 2.447315 4.324589 6.619647 3.797231 6.249037 7.606522 7.449766 2.451787 1.408089 1.419561 0.000000 6.602466 3.813330 7.410820 1.265128 1.405347 3.793842 5.008829 5.761773 6.616146 4.273551 2.533757 6.312894 5.267640 3.045099 4.435773 6.571912 8.008559 7.963343 8.598000 0.000000 8.006144 4.070595 8.559012 2.452417 2.444518 4.845514 6.196156 6.347994 7.420480 4.912625 3.811999 7.372121 6.649772 4.541761 5.924215 6.872668 8.747030 8.279785 9.123532 1.524755 0.000000 4.564711 5.008556 6.136759 2.130657 2.698891 3.459359 3.936512 5.999674 6.279975 4.715167 2.177147 5.397905 3.446308 1.091706 2.167391 7.216664 7.670988 8.444948 8.644239 2.714280 4.230965 0.000000 2.603945 6.233968 4.854275 4.649507 4.647003 3.954383 3.450085 6.263446 5.956838 5.430610 3.461771 4.648973 2.168517 2.169829 1.093696 7.661328 7.154242 8.615115 8.394781 5.119389 6.640932 2.520318 0.000000 7.285058 2.450277 5.821156 7.388356 5.045187 4.151651 4.923300 2.161287 3.437193 2.683770 5.137794 4.671253 6.340438 6.508218 7.003335 1.093977 3.926830 2.189733 3.453553 6.250442 6.318045 7.305952 8.093638 0.000000 4.988091 5.821834 2.495225 9.373118 7.332914 4.966378 4.147436 3.443325 2.162534 4.700452 6.374749 2.693787 5.072186 6.990891 6.448832 3.926886 1.094102 3.452374 2.190301 8.725991 9.578976 8.081503 7.220953 5.020416 0.000000 6.099241 1.692205 6.184432 3.277688 1.048057 2.502954 3.938449 3.806422 4.868824 2.356215 2.040723 4.937221 4.748875 3.365724 4.503642 4.476524 6.190231 5.878607 6.612795 2.122018 2.556979 3.722523 5.484467 4.130141 7.030035 0.000000 8.245118 4.874093 6.162110 9.758752 7.397782 5.972512 6.241610 3.441995 3.923184 4.679848 7.217125 5.398933 7.644984 8.453110 8.631500 2.173167 3.439625 1.095127 2.182424 8.681371 8.839290 9.380540 9.671382 2.527893 4.359225 6.564659 0.000000 7.342516 6.142478 4.914842 10.579267 8.302244 6.278111 5.955197 3.931512 3.440276 5.419584 7.697050 4.678007 7.158095 8.646057 8.414909 3.441956 2.173624 2.183115 1.095044 9.692915 10.203110 9.695819 9.321683 4.359832 2.530395 7.701554 2.511530 0.000000 1.049180 6.097608 1.539290 7.262267 6.035268 3.867913 2.433218 4.734767 3.678618 4.842489 4.658007 2.246634 1.945143 4.395089 3.256342 6.053236 4.355477 6.478309 5.755478 7.148056 8.468542 5.372536 3.619793 6.895154 4.024840 6.345449 7.567757 6.451306 0.000000 8.271714 3.898692 8.642758 3.164537 2.751608 4.963765 6.343592 6.208250 7.349326 4.843720 4.099419 7.424985 6.916776 4.967696 6.308571 6.611816 8.625534 7.999425 8.909479 2.179422 1.105580 4.772039 7.081868 5.990681 9.498634 2.612632 8.497531 9.971197 8.662788 0.000000 8.748305 5.169069 9.495255 2.565863 3.368835 5.809533 7.105471 7.431872 8.471820 5.983667 4.654663 8.345712 7.416383 5.148242 6.538852 7.971250 9.814498 9.378144 10.217241 2.148967 1.099231 4.624568 7.128419 7.404226 10.623977 3.629176 9.928538 11.298495 9.292883 1.795839 0.000000 8.258773 3.839627 8.611518 3.188743 2.726037 4.930762 6.316089 6.156124 7.303930 4.794215 4.079986 7.390082 6.902124 4.966068 6.305579 6.552054 8.577423 7.939978 8.854973 2.182179 1.105390 4.783436 7.086895 5.926236 9.454340 2.562472 8.435097 9.916209 8.643282 1.784206 1.797151 0.000000 0.4858508 0.2336901 0.1579513 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= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 57765 LenC2= 9661 LenP2D= 31558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.22D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -970.413436112734 -970.429225731084 -0.015789618350 -970.131723821648 0.297501909436 -970.620921013557 -0.489197191909 -970.659935793242 -0.039014779685 -970.746035984614 -0.086100191372 -970.769245063915 -0.023209079301 -970.774392115051 -0.005147051136 -970.774885563278 -0.000493448227 -970.775044818643 -0.000159255366 -970.775069374845 -0.000024556202 -970.775076002824 -0.000006627979 -970.774990282062 0.000085720762 -970.774989272287 0.000001009774 -970.774990859821 -0.000001587534 -970.774990883831 -0.000000024010 -970.774990954812 -0.000000070982 -970.774990964094 -0.000000009282 -970.774990964308 -0.000000000213 -970.774990964356 -0.000000000048 -970.774990964402 -0.000000000046 -970.774990964 21 9.678108887191e+02 -5.429365996811e+03 1.909529432765e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12446334e+00 1.32686759e+00 2.50017972e-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 31 32 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.030375571 -0.017864342 -0.000019990 0.041245135 0.075426732 -0.000021570 -0.040009200 -0.080776755 0.000003737 0.031975777 -0.043106569 -0.000042725 0.002625880 -0.001492289 0.000130931 -0.004634559 0.026302538 0.000023099 -0.024024399 -0.002085496 0.000030248 0.006971447 0.003502546 0.000028501 -0.000177704 -0.009535216 0.000035954 -0.030323483 -0.058333904 -0.000042509 0.025925013 0.016552706 -0.000055333 0.037510484 0.062048340 -0.000048682 -0.007073346 -0.016024976 0.000013264 0.001439685 -0.043937192 0.000022832 0.013627945 0.003079972 0.000010590 -0.001797720 0.012152889 0.000012298 -0.011147606 -0.005399607 -0.000017591 -0.000742780 0.012253656 -0.000026442 -0.010932274 -0.006071971 0.000029551 -0.020607221 0.035088728 -0.000103691 0.001894875 0.004901875 0.000477134 0.007824349 0.012743961 -0.000024076 -0.000716927 -0.004995716 -0.000002022 0.007489798 0.001347760 -0.000004471 0.002632509 -0.007061733 0.000000602 -0.011915993 0.008603886 -0.000015345 -0.002869863 0.005433605 0.000002095 -0.006068231 -0.000556517 -0.000001783 -0.036274594 0.005093904 0.000013474 -0.002623074 0.006671831 -0.004599872 0.003305869 -0.000770699 -0.000074461 -0.002905363 0.006808053 0.004266252 0.080776755 0.020026818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -970.804910447183 -970.804933258785 -0.000022811601 -970.804930658417 0.000002600368 -970.804933592401 -0.000002933984 -970.804933684079 -0.000000091678 -970.804933733245 -0.000000049167 -970.804933742207 -0.000000008961 -970.804933742621 -0.000000000414 -970.804933742671 -0.000000000050 -970.804933742656 0.000000000015 -970.804933743 10 9.662687607472e+02 -5.388163108741e+03 1.889811263487e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13231 0.85939 0.95002 0.89845 1.11833 1.10823 1.22390 0.26412 0.32957 0.48907 1.13249 0.85922 0.96435 0.89192 1.26036 1.10283 1.01312 0.39666 0.28069 0.39630 1.13248 0.85925 0.96047 0.90253 1.25950 1.08226 1.03878 0.42604 0.25907 0.40709 1.13252 0.85919 0.97412 0.86207 1.18562 1.18783 1.00344 0.33786 0.32313 0.38278 1.15917 0.83103 0.82574 0.76392 0.99566 1.01042 1.11102 0.10748 0.18146 0.45988 1.17424 0.81374 0.73842 0.52611 0.90392 0.90325 0.82562 -0.07317 -0.12541 0.24536 1.17420 0.81380 0.73796 0.49477 0.90358 0.90823 0.83793 -0.06870 -0.18526 0.26899 1.17434 0.81372 0.75176 0.48742 0.90487 0.92888 0.77753 -0.13234 -0.22314 0.22620 1.17432 0.81372 0.75211 0.48264 0.92926 0.90710 0.78147 -0.10358 -0.26432 0.22508 1.17454 0.81362 0.78112 0.38527 0.92361 0.86732 0.70137 0.15691 0.14388 0.18680 1.17438 0.81386 0.76230 0.36635 0.91404 0.87138 0.78098 -0.12190 -0.05618 0.18408 1.17452 0.81362 0.78094 0.38067 0.92358 0.87272 0.70316 0.21482 0.03376 0.18355 1.17445 0.81382 0.77457 0.34952 0.93225 0.83096 0.76566 0.05155 0.04699 0.17963 1.17438 0.81398 0.75687 0.56456 0.98733 0.89704 0.73043 0.16120 0.01121 0.22186 1.17437 0.81400 0.75422 0.57560 0.90915 0.96032 0.74889 0.06180 0.12319 0.23457 1.17439 0.81396 0.75600 0.56651 0.93138 0.95093 0.72694 0.07019 0.17864 0.21407 1.17439 0.81396 0.75620 0.56495 0.92027 0.96189 0.72705 0.08552 0.15712 0.21319 1.17443 0.81411 0.75773 0.54092 0.92581 0.93832 0.73404 0.01532 0.08722 0.23596 1.17443 0.81411 0.75765 0.54200 0.95048 0.91373 0.73453 0.15396 -0.05247 0.23617 1.17460 0.81414 0.79627 0.25508 0.82835 0.91578 0.71715 0.09661 0.03097 0.16289 1.17418 0.81430 0.72530 0.72586 0.95030 0.86251 0.92961 0.24647 0.14885 0.20805 0.50134 0.17675 0.50893 0.22287 0.50976 0.19479 0.50969 0.19474 0.45904 0.15235 0.51460 0.24311 0.51452 0.24237 0.43284 0.17483 0.50374 0.25027 0.50521 0.23222 0.50410 0.25152 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 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.373378 -0.297944 -0.327469 -0.248563 -0.445782 0.067926 0.114513 0.290751 0.302208 -0.134452 0.310717 -0.081336 0.080616 -0.318858 -0.356110 -0.383009 -0.374528 -0.223840 -0.224594 0.208160 -0.785426 0.321912 0.268204 0.295449 0.295564 0.388610 0.242281 0.243116 0.392329 0.245985 0.262569 0.244377 0.00000 -1.04955798e+00 1.40409535e+00 -5.00780384e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6677 3.5689 -0.0127 4.4557 -116.0611 -120.2464 -122.6120 -3.3282 -0.0342 0.0081 3.5787 -0.6065 -2.9721 -3.3282 -0.0342 0.0081 -184.2893 51.1071 -0.3381 21.4251 56.5703 -0.2924 2.9295 -3.0738 -0.1363 -0.1373 -5716.7899 -2809.2056 -131.6256 -91.5909 -0.3825 -113.9645 -0.3242 -0.8077 -0.8187 -1150.8107 -1011.9808 -485.0336 -0.3085 -0.2644 6.5616 0 -970.8049337 6.663E-9 9.31E-5 2.6606674,-0.4509499,-2.2097175,-2.4744042,-0.0254522,0.0060194 C01 [X(C16H11N1O4)] -1.049558 1.4040954 -0.0050078 @ -0.000142574 -0.000052581 -0.000091466 0.000023443 -0.000057454 0.000198566 -0.000078632 -0.000126871 -0.000169670 0.000096144 -0.000079248 -0.000039863 -0.000199324 -0.000055907 0.000070706 -0.000146509 0.000037318 0.000088123 -0.000085513 0.000084996 -0.000000468 -0.000025525 -0.000132184 0.000080050 0.000037934 0.000044269 0.000031210 -0.000025763 0.000002424 -0.000351094 0.000299045 -0.000012512 0.000010947 0.000055269 0.000003375 0.000082808 0.000125057 0.000136479 -0.000042297 -0.000084506 -0.000293166 -0.000000335 -0.000019607 0.000061307 0.000006310 -0.000077519 0.000018675 0.000012613 -0.000068397 0.000100511 -0.000012749 0.000004723 -0.000061821 -0.000003988 0.000055147 0.000031290 -0.000000865 -0.000106073 0.000202371 0.000053597 0.000045221 0.000033224 0.000006989 0.000003871 0.000103320 -0.000003022 -0.000020991 0.000014192 0.000002295 0.000027696 -0.000005560 -0.000003459 0.000042481 -0.000018535 0.000001445 0.000096597 0.000115390 -0.000115161 0.000027491 -0.000020190 -0.000001769 0.000033780 -0.000008179 0.000002582 0.000126328 0.000047523 0.000208220 0.000010307 -0.000059104 0.000015295 -0.000023959 -0.000000674 0.000001496 -0.000005642 -0.000052678 -0.000037049 270.17549999999983 AuxInfo=1/0/N:21,18,19,16,17,14,15,20,8,9,11,13,6,7,10,12,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1/rA:32OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s5s6;s3s7s9;s1s7;s11;s13s14;s8;s9;s16;s17s18;s4s5;s20;s14;s15;s16;s17;s5;s18;s19;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000146027 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:21,18,19,16,17,14,15,20,8,9,11,13,6,7,10,12,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1/rA:32OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s5s6;s3s7s9;s1s7;s11;s13s14;s8;s9;s16;s17s18;s4s5;s20;s14;s15;s16;s17;s5;s18;s19;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6486.inp" -scrdir="/scratch/" chk=000146027-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 000146027 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000351 0.000097 0.064129 0.014082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.049585e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1561.2781238845 232 548 232 73 73 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 32 32 32 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 0 270.17549999999983 AuxInfo=1/0/N:21,18,19,16,17,14,15,20,8,9,11,13,6,7,10,12,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1/rA:32OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s5s6;s3s7s9;s1s7;s11;s13s14;s8;s9;s16;s17s18;s4s5;s20;s14;s15;s16;s17;s5;s18;s19;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.137197 0.000000 2.496564 5.532576 0.000000 6.562008 4.938080 7.775149 0.000000 5.628177 2.600362 6.131502 2.360977 0.000000 3.752695 2.427765 3.718892 4.416501 2.442841 0.000000 2.448252 3.712251 2.403660 5.400388 3.754748 1.440941 0.000000 5.163574 2.401655 3.698456 6.667045 4.371270 2.550982 2.897437 0.000000 4.322295 3.701035 2.413525 7.345389 5.213872 2.938748 2.532437 1.426490 0.000000 4.965814 1.295284 4.237832 5.197969 2.884808 1.476529 2.517681 1.488223 2.540014 0.000000 4.226098 2.920447 4.883765 2.998779 1.402080 1.435562 2.480106 3.880165 4.374030 2.541791 0.000000 2.846929 4.228336 1.304250 6.811051 4.978763 2.536260 1.462150 2.512060 1.475749 2.933598 3.834160 0.000000 1.366275 4.915826 2.801905 5.319951 4.262480 2.491131 1.432637 4.329569 3.829122 3.833832 2.860455 2.481754 0.000000 3.678075 4.356281 5.066660 2.885596 2.481227 2.482784 2.845009 5.032426 5.217149 3.848431 1.438914 4.306227 2.450177 0.000000 2.399628 5.155505 4.228044 4.213996 3.749170 2.860896 2.470319 5.206017 5.002482 4.337279 2.463043 3.791956 1.426413 1.392236 0.000000 6.550782 2.814304 4.868699 7.612305 5.254269 3.842974 4.314921 1.417503 2.456033 2.507987 5.048068 3.806745 5.747062 6.310901 6.593264 0.000000 5.198513 4.865067 2.847032 8.760742 6.603637 4.356135 3.829144 2.463525 1.417398 3.834534 5.791342 2.506523 4.988093 6.597718 6.267946 2.833091 0.000000 7.150025 4.222711 5.089937 8.976449 6.626743 5.001304 5.173869 2.450353 2.828062 3.804872 6.306314 4.303810 6.566570 7.482574 7.588174 1.408616 2.449315 0.000000 6.570768 5.072624 4.254502 9.487634 7.207242 5.208886 4.979740 2.836479 2.447315 4.324589 6.619646 3.797231 6.249037 7.606523 7.449766 2.451787 1.408089 1.419561 0.000000 6.602466 3.813330 7.410820 1.265128 1.405347 3.793843 5.008828 5.761773 6.616146 4.273552 2.533758 6.312894 5.267640 3.045099 4.435774 6.571912 8.008560 7.963343 8.598000 0.000000 8.006144 4.070594 8.559011 2.452417 2.444518 4.845514 6.196155 6.347994 7.420480 4.912625 3.811999 7.372121 6.649772 4.541761 5.924215 6.872667 8.747030 8.279785 9.123532 1.524755 0.000000 4.564711 5.008556 6.136759 2.130657 2.698891 3.459360 3.936512 5.999674 6.279976 4.715167 2.177148 5.397906 3.446308 1.091706 2.167392 7.216665 7.670989 8.444949 8.644240 2.714280 4.230965 0.000000 2.603945 6.233967 4.854274 4.649508 4.647003 3.954383 3.450085 6.263446 5.956839 5.430611 3.461772 4.648974 2.168517 2.169829 1.093695 7.661328 7.154242 8.615115 8.394781 5.119389 6.640932 2.520319 0.000000 7.285058 2.450278 5.821156 7.388356 5.045186 4.151651 4.923299 2.161287 3.437193 2.683770 5.137794 4.671253 6.340438 6.508219 7.003336 1.093977 3.926830 2.189733 3.453553 6.250442 6.318045 7.305953 8.093638 0.000000 4.988091 5.821834 2.495225 9.373118 7.332914 4.966378 4.147436 3.443325 2.162534 4.700452 6.374749 2.693786 5.072186 6.990891 6.448832 3.926886 1.094102 3.452374 2.190301 8.725991 9.578976 8.081504 7.220953 5.020416 0.000000 6.099241 1.692205 6.184433 3.277688 1.048057 2.502954 3.938449 3.806423 4.868824 2.356215 2.040723 4.937221 4.748876 3.365725 4.503643 4.476525 6.190232 5.878608 6.612795 2.122018 2.556979 3.722523 5.484467 4.130142 7.030035 0.000000 8.245118 4.874094 6.162111 9.758752 7.397782 5.972512 6.241610 3.441995 3.923184 4.679848 7.217125 5.398933 7.644984 8.453111 8.631500 2.173167 3.439625 1.095127 2.182424 8.681371 8.839290 9.380540 9.671383 2.527892 4.359225 6.564659 0.000000 7.342516 6.142478 4.914842 10.579267 8.302244 6.278111 5.955197 3.931512 3.440276 5.419584 7.697050 4.678007 7.158095 8.646057 8.414909 3.441956 2.173623 2.183115 1.095044 9.692915 10.203109 9.695819 9.321682 4.359832 2.530394 7.701554 2.511531 0.000000 1.049180 6.097607 1.539290 7.262267 6.035268 3.867913 2.433218 4.734767 3.678618 4.842489 4.658007 2.246634 1.945143 4.395089 3.256341 6.053236 4.355477 6.478309 5.755478 7.148055 8.468542 5.372536 3.619793 6.895154 4.024840 6.345449 7.567757 6.451305 0.000000 8.271714 3.898692 8.642758 3.164536 2.751608 4.963765 6.343591 6.208250 7.349326 4.843720 4.099418 7.424985 6.916776 4.967696 6.308572 6.611816 8.625534 7.999425 8.909478 2.179422 1.105581 4.772039 7.081868 5.990681 9.498634 2.612631 8.497531 9.971197 8.662787 0.000000 8.748305 5.169070 9.495255 2.565863 3.368836 5.809534 7.105471 7.431873 8.471820 5.983668 4.654663 8.345713 7.416384 5.148242 6.538853 7.971250 9.814499 9.378145 10.217242 2.148967 1.099232 4.624568 7.128420 7.404226 10.623978 3.629175 9.928538 11.298495 9.292883 1.795839 0.000000 8.258773 3.839627 8.611518 3.188743 2.726037 4.930762 6.316089 6.156124 7.303930 4.794215 4.079985 7.390083 6.902124 4.966068 6.305579 6.552055 8.577423 7.939979 8.854974 2.182179 1.105390 4.783435 7.086895 5.926237 9.454340 2.562471 8.435097 9.916210 8.643282 1.784206 1.797152 0.000000 C16H11NO4 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 0 270.17549999999983 AuxInfo=1/0/N:21,18,19,16,17,14,15,20,8,9,11,13,6,7,10,12,5,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1,21.1/rA:32OO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;;s6;;s8;s2s6s8;s5s6;s3s7s9;s1s7;s11;s13s14;s8;s9;s16;s17s18;s4s5;s20;s14;s15;s16;s17;s5;s18;s19;s1;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4858508 0.2336901 0.1579513 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= 11026 NPrTT= 57765 LenC2= 9661 LenP2D= 31558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.22D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -970.457759775061 -970.462483259684 -0.004723484622 -970.185864532641 0.276618727043 -969.002579123558 1.183285409084 -970.741099878994 -1.738520755436 -970.718988040542 0.022111838452 -970.792858910986 -0.073870870443 -970.802485041518 -0.009626130532 -970.804521170952 -0.002036129435 -970.804879484262 -0.000358313309 -970.804915725723 -0.000036241461 -970.804930418492 -0.000014692769 -970.804995957637 -0.000065539145 -970.804976610651 0.000019346986 -970.804997073355 -0.000020462704 -970.804997995550 -0.000000922194 -970.804998160735 -0.000000165185 -970.804998199296 -0.000000038562 -970.804998204117 -0.000000004821 -970.804998204490 -0.000000000372 -970.804998204636 -0.000000000146 -970.804998204588 0.000000000048 -970.804998205 22 9.662686311570e+02 -5.388163022575e+03 1.889811269329e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604117. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.17D-14 1.01D-09 XBig12= 2.16D+03 3.86D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.17D-14 1.01D-09 XBig12= 5.60D+02 3.15D+00. 96 vectors produced by pass 2 Test12= 1.17D-14 1.01D-09 XBig12= 2.12D+00 1.53D-01. 96 vectors produced by pass 3 Test12= 1.17D-14 1.01D-09 XBig12= 1.42D-03 5.93D-03. 86 vectors produced by pass 4 Test12= 1.17D-14 1.01D-09 XBig12= 2.69D-07 3.89D-05. 22 vectors produced by pass 5 Test12= 1.17D-14 1.01D-09 XBig12= 3.01D-11 7.90D-07. 2 vectors produced by pass 6 Test12= 1.17D-14 1.01D-09 XBig12= 8.16D-15 9.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 494 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.455 25.063 252.402 0.022 -0.047 77.157 837.951 96.079 655.917 0.018 -0.079 118.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2663.800S 2017-07-21T08:17:54.000+02:00 -18.79534 -18.78247 -18.77740 -18.75626 -14.04804 -10.02357 -10.01270 -10.01214 -9.99920 -9.98847 -9.95176 -9.94833 -9.94804 -9.94687 -9.93898 -9.93865 -9.93654 -9.93521 -9.93461 -9.93455 -9.91067 -0.99544 -0.97118 -0.96484 -0.95857 -0.87859 -0.81938 -0.80083 -0.74921 -0.71882 -0.71241 -0.70914 -0.67517 -0.63774 -0.61735 -0.60594 -0.57862 -0.55147 -0.54849 -0.51478 -0.50186 -0.49161 -0.47401 -0.44878 -0.44387 -0.44171 -0.42781 -0.42486 -0.41234 -0.40815 -0.40686 -0.40069 -0.39248 -0.38694 -0.37939 -0.37372 -0.36555 -0.36160 -0.35824 -0.34888 -0.33997 -0.33627 -0.33191 -0.32145 -0.31474 -0.27209 -0.26231 -0.25696 -0.25602 -0.24316 -0.23602 -0.21628 -0.20723 -0.15273 -0.10408 -0.07096 -0.06367 -0.03125 -0.00609 0.00315 0.07615 0.07732 0.08252 0.08516 0.09940 0.10337 0.11284 0.11686 0.13197 0.13236 0.13920 0.14594 0.14852 0.16275 0.17113 0.17326 0.17652 0.18420 0.18729 0.19547 0.19625 0.20636 0.22657 0.22882 0.23326 0.23599 0.24390 0.25272 0.25394 0.25523 0.26652 0.27178 0.27317 0.28043 0.28188 0.29062 0.29911 0.30222 0.30238 0.32565 0.32855 0.33593 0.33667 0.33937 0.34225 0.34780 0.35152 0.35912 0.36237 0.36495 0.37719 0.37897 0.38399 0.38453 0.38994 0.40293 0.40322 0.40986 0.41716 0.44291 0.45958 0.46685 0.47158 0.47529 0.48111 0.48324 0.49254 0.49883 0.51373 0.53703 0.54322 0.54642 0.56143 0.56948 0.59697 0.59989 0.60449 0.61784 0.62956 0.63490 0.64354 0.65862 0.67996 0.71758 0.72947 0.72977 0.73697 0.74183 0.75316 0.79648 0.81059 0.81811 0.83420 0.84046 0.86875 0.89462 0.90965 0.91688 0.92852 0.94815 0.95353 0.96751 0.97212 0.99717 1.01086 1.03220 1.04326 1.04594 1.05596 1.05903 1.07037 1.07692 1.11931 1.13963 1.14700 1.16763 1.18351 1.21389 1.22499 1.23821 1.25863 1.28444 1.30196 1.33038 1.39933 1.44597 1.47127 1.63642 1.67836 1.72462 1.77645 22.21372 22.39872 22.42180 22.48716 22.54821 22.55608 22.56426 22.60021 22.60525 22.62691 22.67308 22.69664 22.70740 22.71915 22.76282 22.77968 31.49984 41.51488 41.52914 41.53494 41.55413 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 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.373373 -0.297899 -0.327400 -0.248628 -0.445880 0.067978 0.114802 0.290698 0.302288 -0.134492 0.310845 -0.081749 0.080574 -0.318926 -0.356110 -0.383089 -0.374519 -0.223817 -0.224602 0.208376 -0.785461 0.321890 0.268199 0.295427 0.295575 0.388616 0.242276 0.243123 0.392330 0.245990 0.262574 0.244383 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 C C C C C C C C C C C C C C C C 0.018957 -0.297899 -0.327400 -0.248628 -0.057264 0.067978 0.114802 0.290698 0.302288 -0.134492 0.310845 -0.081749 0.080574 0.002964 -0.087910 -0.087662 -0.078944 0.018458 0.018521 0.208376 -0.032514 0.00000 -9.48121632e-01 -1.47461218e+00 5.39068998e-03 3.51455183e+02 2.50630221e+01 2.52401556e+02 2.19757502e-02 -4.65204333e-02 7.71570445e+01 -56.7673 -5.5990 0.0007 0.0008 0.0010 3.8312 8.4789 44.4572 59.9464 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 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 -56.7641 44.4563 59.9394 84.4164 106.3373 119.5239 155.1839 176.3000 188.0815 217.9316 254.6612 258.3452 299.3119 346.2889 368.4926 389.7161 405.3445 421.7620 427.3525 434.0947 461.7656 483.7067 497.6727 513.5228 567.9579 575.9040 591.2100 633.8527 657.8513 665.2853 708.4455 719.3390 739.1914 763.8234 804.7744 844.1228 845.2764 860.0455 869.3758 915.9430 931.6629 962.9252 976.2651 988.1853 998.6245 999.0097 1009.5600 1016.3697 1026.2361 1035.9468 1069.5888 1087.4296 1165.3426 1166.3697 1176.3633 1229.1576 1246.9022 1263.7206 1277.1623 1296.8446 1309.7498 1357.3593 1379.2857 1388.5996 1396.8787 1405.9880 1435.7710 1450.5336 1453.5755 1463.4688 1469.5763 1491.9512 1518.7958 1565.1806 1584.1559 1588.5355 1608.4456 1620.6585 1641.4455 2577.4779 2992.4220 3077.2575 3080.9463 3138.3227 3139.1882 3155.3727 3167.8989 3169.0817 3175.6468 3188.6567 1.0556 8.2428 4.3399 4.9908 5.3459 4.6022 7.6142 5.6387 7.4416 5.7220 6.4546 7.7605 4.7798 5.8388 5.0013 7.9781 9.9833 3.4893 5.7563 12.1049 7.2961 5.6263 4.7164 6.1162 3.5319 6.1249 3.1891 6.5706 6.9281 4.8447 6.6175 3.2239 4.1705 6.2894 1.7317 5.5422 3.2884 1.5558 7.8993 5.6845 1.6944 4.2907 1.1062 1.0652 2.1021 1.3883 1.3099 1.3680 2.4363 1.6644 2.1843 2.5072 1.3603 2.2590 1.1992 2.9911 1.6513 2.1239 2.3948 3.0713 5.5309 3.7145 1.2514 4.6597 7.0737 8.3900 4.3930 1.1641 2.8642 1.0465 2.6567 3.5924 8.5895 3.1872 3.7172 3.2784 6.4483 7.0902 2.7789 1.0741 1.0381 1.0978 1.0849 1.0990 1.0866 1.0908 1.0946 1.0901 1.0998 1.0971 0.0020 0.0096 0.0092 0.0210 0.0356 0.0387 0.1080 0.1033 0.1551 0.1601 0.2466 0.3052 0.2523 0.4125 0.4001 0.7139 0.9664 0.3657 0.6194 1.3439 0.9166 0.7756 0.6882 0.9503 0.6713 1.1969 0.6568 1.5554 1.7665 1.2634 1.9568 0.9829 1.3426 2.1620 0.6608 2.3267 1.3843 0.6780 3.5177 2.8098 0.8665 2.3440 0.6212 0.6128 1.2351 0.8164 0.7866 0.8326 1.5117 1.0524 1.4723 1.7468 1.0884 1.8107 0.9777 2.6625 1.5127 1.9984 2.3015 3.0433 5.5902 4.0322 1.4026 5.2937 8.1324 9.7719 5.3356 1.4431 3.5656 1.3206 3.3805 4.7113 11.6739 4.6004 5.4962 4.8742 9.8289 10.9722 4.4114 4.2040 5.4768 6.1248 6.0674 6.3772 6.3092 6.3987 6.4720 6.4505 6.5348 6.5722 0.8975 0.0816 0.0742 10.2243 1.3207 3.2779 1.1671 0.0100 0.0416 1.9689 0.1211 0.3999 3.8148 6.2431 0.0294 2.7202 2.4139 1.8255 0.1696 16.9091 9.5087 1.7186 0.0753 27.7358 18.2411 3.3362 3.9003 0.3951 7.2467 0.1678 10.3243 22.3891 6.0097 3.7938 49.3322 1.0067 3.7544 57.0485 16.0773 5.6044 0.0110 9.9273 62.8543 129.9820 78.4337 10.6380 3.9581 0.0192 10.5379 18.4217 6.6765 6.0685 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