Gaussian 09 GINC-KIMIK2069 CBGUSER 000225624 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.18739999999985 0 1 AuxInfo=1/0/N:15,16,13,14,12,11,19,20,5,9,7,4,10,8,6,17,18,3,1,2/E:(7,8)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:31O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s3s9;s6;s10s11;s7;s8;s13;s14s15;s1s3;s2s3;s17;s18s19;s5;s5;s9;s11;s12;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31012.inp" -scrdir="/scratch/" chk=000225624.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225624 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 17 18 19 19 20 17 18 10 17 18 5 6 9 7 21 22 8 11 8 13 14 10 23 12 12 24 25 15 26 16 27 16 28 29 19 20 20 30 31 1.1987 1.199 1.4435 1.4519 1.4513 1.5115 1.4302 1.3819 1.5116 1.1073 1.1068 1.4676 1.3865 1.4309 1.3837 1.3869 1.4153 1.0912 1.4027 1.4037 1.0889 1.0928 1.4081 1.0865 1.4069 1.0869 1.3944 1.0889 1.0887 1.5155 1.5156 1.3352 1.0805 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 10 10 17 5 5 6 4 4 4 7 7 21 4 4 8 5 5 8 6 6 7 4 4 10 3 3 9 6 6 12 10 10 11 7 7 15 8 8 16 13 13 16 14 14 15 1 1 3 2 2 3 17 17 20 18 18 19 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 17 18 18 6 9 9 7 21 22 21 22 22 8 11 11 8 13 13 7 14 14 10 23 23 9 12 12 12 24 24 11 25 25 15 26 26 16 27 27 16 28 28 15 29 29 3 19 19 3 20 20 20 30 30 19 31 31 125.1871 125.2595 109.5534 110.2216 128.4909 121.2875 102.9734 111.7402 111.8652 111.9158 111.9398 106.5342 108.3215 120.1709 131.5076 110.2242 129.0478 120.7281 108.2593 131.2013 120.5394 117.8529 120.7915 121.3517 119.0755 119.6505 121.274 119.152 120.9862 119.8617 120.2619 120.8938 118.8411 118.3723 121.3257 120.302 118.4371 121.0845 120.4784 120.9994 119.1656 119.835 120.9237 119.2379 119.8384 126.1067 128.6694 105.2237 126.1803 128.585 105.2343 109.9912 119.8404 130.1683 109.9965 119.8415 130.1619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 17 17 18 18 10 10 18 18 10 10 17 17 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 21 21 22 22 4 4 11 11 4 4 8 8 5 5 13 13 5 5 8 8 6 6 7 7 4 4 23 23 3 3 9 9 6 6 24 24 7 7 26 26 8 8 27 27 13 13 28 28 1 1 3 3 2 2 3 3 17 17 30 30 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 10 10 10 10 17 17 17 17 18 18 18 18 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 9 12 9 12 1 19 1 19 2 20 2 20 7 21 22 7 21 22 8 11 8 11 10 23 10 23 8 13 8 13 8 13 7 14 7 14 12 24 12 24 6 14 6 14 15 26 15 26 16 27 16 27 3 12 3 12 11 25 11 25 10 25 10 25 16 28 16 28 15 29 15 29 14 29 14 29 20 30 20 30 19 31 19 31 18 31 18 31 161.8327 -18.1491 -18.1658 161.8524 0.2487 -179.9314 -179.7526 0.0673 0.2965 -179.8996 -179.7022 0.1017 0.0863 -120.193 120.4567 -179.8881 59.8326 -59.5177 -0.0875 179.8811 179.889 -0.1424 -179.779 -0.4867 0.2492 179.5415 -0.0542 179.9456 120.1043 -59.8959 -120.3734 59.6264 0.0511 -179.9381 -179.9127 0.0982 -0.1045 179.9356 179.8557 -0.1042 0.0047 179.9952 -179.9951 -0.0046 -179.9996 0.0109 0.0001 -179.9894 179.993 0.0023 0.005 -179.9857 179.9007 -0.1178 0.6126 -179.4059 179.857 0.5148 -0.1244 -179.4666 0.234 179.5895 -179.8057 -0.4501 0.0039 -179.995 179.9935 -0.0054 -0.001 -179.9992 179.9897 -0.0085 -0.0035 179.9947 179.9953 -0.0065 179.5753 -0.3358 -0.2382 179.8506 179.5382 -0.3817 -0.2594 179.8207 0.3082 -179.7828 -179.7926 0.1164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8774 LenP2D= 29012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.90D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00468 0.00855 0.00893 0.01036 0.01080 0.01329 0.01505 0.01581 0.01659 0.01705 0.01748 0.01830 0.02010 0.02042 0.02043 0.02081 0.02085 0.02124 0.02133 0.02137 0.02163 0.02166 0.02172 0.02188 0.04428 0.04599 0.04881 0.07105 0.08510 0.09305 0.15639 0.15685 0.15982 0.16000 0.16000 0.16000 0.16003 0.16008 0.16047 0.21742 0.22000 0.22498 0.22610 0.22714 0.23502 0.24450 0.24568 0.24684 0.24822 0.24999 0.25010 0.25115 0.27063 0.29664 0.29688 0.30371 0.30465 0.32887 0.32937 0.34000 0.34556 0.34871 0.34946 0.34960 0.34993 0.35195 0.35215 0.35374 0.35931 0.36157 0.36213 0.37419 0.38669 0.40910 0.41604 0.42257 0.43437 0.44086 0.44352 0.45468 0.46871 0.46922 0.47961 0.50922 0.54823 0.73529 1.05416 RFO step: Lambda=-1.79659426D-07. 1 2 0.00099092 0.00000073 0.00000122 0.00000108 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 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.36871 2.36951 2.72211 2.71219 2.71098 2.87986 2.69862 2.64905 2.88181 2.09331 2.09333 2.78605 2.66784 2.70093 2.65612 2.66955 2.68331 2.06510 2.68269 2.66506 2.06957 2.06428 2.67962 2.07139 2.67211 2.07086 2.67891 2.07068 2.07069 2.84540 2.84475 2.56719 2.05961 2.05960 2.19036 2.18786 1.90496 1.91990 2.25098 2.11230 1.79540 1.95003 1.95360 1.95436 1.95373 1.85918 1.89601 2.09494 2.29223 1.91990 2.26078 2.10250 1.89356 2.28545 2.10418 2.06862 2.11485 2.09957 2.08725 2.08622 2.10971 2.08323 2.11248 2.08746 2.09745 2.08938 2.09625 2.07622 2.10952 2.09745 2.07299 2.11103 2.09917 2.10474 2.09108 2.08737 2.10575 2.09100 2.08643 2.20784 2.21812 1.85723 2.20678 2.21841 1.85800 1.90244 2.11816 2.26257 1.90215 2.11839 2.26264 2.49272 -0.65129 -0.64635 2.49283 -0.00386 -3.14140 3.13555 -0.00199 -0.00334 3.14092 3.14042 0.00150 0.00231 -2.09703 2.10268 -3.13467 1.04918 -1.03430 -0.00212 3.13926 3.13529 -0.00652 -3.13256 -0.00903 0.01410 3.13763 -0.00169 3.13938 2.09467 -1.04745 -2.10197 1.03910 0.00100 -3.14010 -3.14035 0.00174 -0.00734 3.14082 3.13398 -0.00105 0.00051 -3.14151 -3.14061 0.00055 3.14135 0.00018 -0.00081 3.14120 3.14114 0.00028 0.00009 -3.14077 3.13101 -0.00813 0.00732 -3.13182 3.13850 0.01268 -0.00554 -3.13136 0.01323 3.13898 -3.13483 -0.00908 0.00045 -3.14095 -3.14155 0.00022 -0.00044 3.14150 3.14042 -0.00082 0.00018 3.14142 3.14158 -0.00036 -3.13574 0.00290 0.00177 3.14041 -3.13927 -0.00038 -0.00037 3.13852 -0.00085 -3.13945 -3.13917 0.00541 0.00007 0.00008 -0.00005 0.00002 0.00005 0.00002 -0.00001 0.00004 0.00004 0.00000 0.00001 0.00000 0.00008 0.00000 0.00006 0.00008 0.00008 -0.00001 0.00006 0.00001 0.00002 0.00000 0.00005 0.00003 0.00004 0.00003 0.00006 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00004 -0.00007 0.00008 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00006 -0.00002 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00006 -0.00005 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00010 0.00010 0.00001 -0.00008 -0.00005 0.00003 0.00001 0.00009 0.00005 0.00000 0.00001 0.00004 0.00009 0.00000 0.00008 0.00009 0.00002 0.00001 0.00003 0.00005 0.00002 0.00001 0.00005 0.00004 0.00004 0.00004 0.00008 0.00003 0.00003 0.00002 0.00002 0.00005 0.00005 0.00005 -0.00006 0.00003 0.00003 -0.00002 0.00007 -0.00005 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00005 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00004 -0.00007 0.00005 -0.00005 0.00000 -0.00002 -0.00001 0.00003 0.00000 -0.00007 0.00007 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00005 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00009 -0.00007 -0.00002 0.00010 -0.00007 -0.00200 -0.00190 -0.00211 -0.00201 0.00033 -0.00020 0.00043 -0.00011 0.00016 0.00004 0.00007 -0.00006 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00004 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00006 0.00005 0.00011 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00007 -0.00002 -0.00012 -0.00007 -0.00011 0.00004 -0.00001 0.00001 0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00042 0.00025 0.00011 0.00008 -0.00010 0.00021 0.00003 -0.00028 -0.00008 -0.00012 0.00008 0.00001 0.00000 -0.00020 0.00009 0.00011 0.00002 -0.00003 -0.00002 0.00006 0.00001 0.00001 -0.00005 0.00008 -0.00002 0.00003 0.00007 0.00010 0.00001 0.00008 -0.00005 0.00002 0.00001 0.00004 0.00005 0.00003 0.00004 0.00005 0.00001 0.00002 0.00000 0.00001 0.00001 0.00004 0.00004 -0.00022 0.00017 0.00005 0.00000 0.00007 -0.00007 -0.00004 0.00000 0.00009 -0.00002 0.00003 -0.00006 0.00004 0.00004 -0.00007 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00010 0.00005 -0.00015 0.00008 0.00001 -0.00009 0.00002 0.00013 -0.00014 0.00001 0.00010 -0.00010 0.00005 0.00009 -0.00014 0.00002 0.00013 -0.00015 -0.00004 -0.00012 0.00016 0.00000 -0.00013 0.00014 0.00011 -0.00006 -0.00005 0.00020 -0.00012 -0.00007 0.00003 0.00009 -0.00012 0.00005 0.00009 -0.00014 0.00061 0.00082 0.00003 0.00024 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0.00008 -0.00001 0.00014 -0.00012 -0.00003 -0.00001 0.00010 -0.00003 0.00003 -0.00007 0.00005 0.00007 -0.00012 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00013 0.00008 -0.00021 0.00013 -0.00005 -0.00008 -0.00001 0.00012 -0.00011 0.00000 0.00003 -0.00004 0.00007 0.00008 -0.00015 0.00003 0.00014 -0.00017 -0.00006 -0.00010 0.00016 -0.00001 -0.00012 0.00014 0.00005 -0.00001 -0.00004 0.00016 -0.00010 -0.00007 0.00001 0.00019 -0.00019 0.00003 0.00018 -0.00021 -0.00138 -0.00108 -0.00207 -0.00177 -0.00007 -0.00011 0.00053 0.00049 -0.00093 -0.00011 -0.00152 -0.00071 -0.00003 0.00002 0.00004 0.00005 0.00011 0.00013 0.00006 0.00006 -0.00001 -0.00001 0.00008 0.00010 0.00018 0.00019 -0.00002 -0.00002 -0.00005 -0.00006 -0.00013 -0.00014 -0.00007 0.00000 -0.00007 0.00000 -0.00007 -0.00007 -0.00007 -0.00007 0.00006 -0.00001 0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00006 -0.00006 0.00003 0.00002 0.00004 -0.00027 0.00003 -0.00028 -0.00012 -0.00027 0.00019 0.00004 -0.00002 0.00013 -0.00002 0.00013 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00009 -0.00025 -0.00005 -0.00021 0.00150 0.00109 0.00068 0.00027 -0.00038 0.00007 -0.00021 0.00024 2.36882 2.36961 2.72191 2.71220 2.71104 2.87991 2.69860 2.64912 2.88192 2.09332 2.09335 2.78605 2.66801 2.70091 2.65623 2.66971 2.68344 2.06512 2.68280 2.66507 2.06962 2.06430 2.67971 2.07148 2.67218 2.07094 2.67904 2.07073 2.07075 2.84543 2.84479 2.56725 2.05971 2.05969 2.19008 2.18806 1.90504 1.91989 2.25111 2.11218 1.79537 1.95002 1.95370 1.95433 1.95376 1.85911 1.89606 2.09502 2.29211 1.91990 2.26081 2.10247 1.89356 2.28546 2.10417 2.06875 2.11493 2.09936 2.08738 2.08617 2.10963 2.08322 2.11260 2.08735 2.09745 2.08942 2.09621 2.07629 2.10960 2.09730 2.07302 2.11117 2.09900 2.10468 2.09097 2.08753 2.10574 2.09088 2.08657 2.20789 2.21811 1.85718 2.20694 2.21832 1.85792 1.90245 2.11835 2.26238 1.90218 2.11858 2.26243 2.49133 -0.65237 -0.64842 2.49106 -0.00393 -3.14151 3.13608 -0.00150 -0.00427 3.14080 3.13890 0.00079 0.00228 -2.09701 2.10272 -3.13461 1.04929 -1.03417 -0.00205 3.13933 3.13528 -0.00653 -3.13247 -0.00893 0.01427 3.13781 -0.00170 3.13936 2.09461 -1.04751 -2.10210 1.03896 0.00092 -3.14010 -3.14042 0.00174 -0.00741 3.14075 3.13391 -0.00112 0.00057 -3.14152 -3.14055 0.00054 3.14135 0.00019 -0.00082 3.14120 3.14108 0.00022 0.00011 -3.14075 3.13106 -0.00840 0.00735 -3.13210 3.13838 0.01241 -0.00535 -3.13132 0.01321 3.13911 -3.13485 -0.00895 0.00046 -3.14094 -3.14156 0.00022 -0.00047 3.14150 3.14040 -0.00081 0.00019 3.14140 -3.14159 -0.00038 -3.13584 0.00265 0.00171 3.14020 -3.13777 0.00071 0.00031 3.13879 -0.00123 -3.13938 -3.13938 0.00566 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000023 0.007986 0.000991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.252586e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 14 15 15 16 17 18 19 19 20 17 18 10 17 18 5 6 9 7 21 22 8 11 8 13 14 10 23 12 12 24 25 15 26 16 27 16 28 29 19 20 20 30 31 1.2535 1.2539 1.4405 1.4352 1.4346 1.524 1.428 1.4018 1.525 1.1077 1.1077 1.4743 1.4118 1.4293 1.4056 1.4127 1.4199 1.0928 1.4196 1.4103 1.0952 1.0924 1.418 1.0961 1.414 1.0958 1.4176 1.0958 1.0958 1.5057 1.5054 1.3585 1.0899 1.0899 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 10 10 17 5 5 6 4 4 4 7 7 21 4 4 8 5 5 8 6 6 7 4 4 10 3 3 9 6 6 12 10 10 11 7 7 15 8 8 16 13 13 16 14 14 15 1 1 3 2 2 3 17 17 20 18 18 19 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 17 18 18 6 9 9 7 21 22 21 22 22 8 11 11 8 13 13 7 14 14 10 23 23 9 12 12 12 24 24 11 25 25 15 26 26 16 27 27 16 28 28 15 29 29 3 19 19 3 20 20 20 30 30 19 31 31 125.4982 125.3552 109.1464 110.0021 128.9714 121.026 102.8687 111.7285 111.9333 111.9763 111.9404 106.5231 108.6335 120.0313 131.3352 110.0024 129.5334 120.4641 108.4931 130.9464 120.5605 118.5233 121.1721 120.2965 119.5908 119.5315 120.8775 119.36 121.0362 119.6027 120.1748 119.7127 120.1063 118.9585 120.8665 120.175 118.7733 120.953 120.2737 120.5929 119.8099 119.5972 120.6507 119.8057 119.5436 126.4997 127.0887 106.4112 126.4389 127.1056 106.4553 109.002 121.3618 129.636 108.985 121.375 129.6397 -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 = 0.0001|-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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 17 17 18 18 10 10 18 18 10 10 17 17 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 21 21 22 22 4 4 11 11 4 4 8 8 5 5 13 13 5 5 8 8 6 6 7 7 4 4 23 23 3 3 9 9 6 6 24 24 7 7 26 26 8 8 27 27 13 13 28 28 1 1 3 3 2 2 3 3 17 17 30 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 10 10 10 10 17 17 17 17 18 18 18 18 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 13 13 13 13 14 14 14 14 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 9 12 9 12 1 19 1 19 2 20 2 20 7 21 22 7 21 22 8 11 8 11 10 23 10 23 8 13 8 13 8 13 7 14 7 14 12 24 12 24 6 14 6 14 15 26 15 26 16 27 16 27 3 12 3 12 11 25 11 25 10 25 10 25 16 28 16 28 15 29 15 29 14 29 14 29 20 30 20 30 19 31 19 31 18 31 18 142.8221 -37.3162 -37.0333 142.8284 -0.2214 -179.989 179.6538 -0.1138 -0.1916 179.9613 179.933 0.086 0.1322 -120.1508 120.4746 -179.6033 60.1137 -59.2609 -0.1212 179.8664 179.6388 -0.3735 -179.4824 -0.5173 0.8076 179.7727 -0.0966 179.8734 120.0156 -60.0144 -120.4341 59.5359 0.0571 -179.9146 -179.9287 0.0996 -0.4207 179.9555 179.5638 -0.06 0.0293 -179.9955 -179.9439 0.0314 179.9863 0.0104 -0.0464 179.9776 179.9739 0.0159 0.005 -179.953 179.3939 -0.4658 0.4195 -179.4402 179.8226 0.7264 -0.3176 -179.4138 0.7579 179.8505 -179.6128 -0.5202 0.026 -179.9633 -179.9978 0.0128 -0.0254 179.9948 179.9329 -0.047 0.0101 179.99 -180.0005 -0.0207 -179.6647 0.1664 0.1011 179.9322 -179.8671 -0.0218 -0.0213 179.824 -0.0487 -179.8772 -179.8614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:15,16,13,14,12,11,19,20,5,9,7,4,10,8,6,17,18,3,1,2/E:(7,8)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:31O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s3s9;s6;s10s11;s7;s8;s13;s14s15;s1s3;s2s3;s17;s18s19;s5;s5;s9;s11;s12;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.643619 0.000000 2.365592 2.366042 0.000000 5.282446 4.155304 3.714477 0.000000 6.767226 4.988408 5.066994 1.511466 0.000000 5.212788 5.242140 4.229387 1.430219 2.413393 0.000000 7.427132 6.346297 6.068546 2.365470 1.511641 2.348840 0.000000 6.639394 6.462229 5.672468 2.349223 2.414118 1.467559 1.430888 0.000000 4.365383 2.855468 2.464151 1.381851 2.606514 2.451083 3.724921 3.665189 0.000000 2.997517 2.999780 1.443465 2.395797 3.850832 2.785979 4.699406 4.231170 1.415253 0.000000 4.172134 5.323799 3.749824 2.441572 3.724051 1.386530 3.712450 2.602540 2.844761 2.433566 0.000000 2.863727 4.357171 2.460556 2.789123 4.285165 2.406015 4.699620 3.829384 2.455912 1.402667 1.403676 0.000000 8.795199 7.580456 7.441195 3.728652 2.614427 3.663445 1.383741 2.446543 5.063201 6.081546 4.978905 6.051390 0.000000 7.443509 7.777039 6.796662 3.711968 3.727384 2.599729 2.446972 1.386892 4.980055 5.359590 3.299998 4.681139 2.842657 0.000000 9.410894 8.731868 8.327742 4.700158 3.853985 4.229516 2.397769 2.784017 6.079907 6.909153 5.360743 6.613062 1.408104 2.437247 0.000000 8.820436 8.816406 8.053087 4.693975 4.280003 3.824077 2.783927 2.400231 6.046349 6.609626 4.682103 6.043280 2.439220 1.406888 1.394448 0.000000 1.198704 3.528806 1.451882 4.950485 6.373838 5.196462 7.245817 6.661130 3.812507 2.570386 4.394224 2.998295 8.627773 7.638948 9.399904 8.970523 0.000000 3.528137 1.198974 1.451281 4.366794 5.471940 5.210532 6.700049 6.570634 2.993973 2.570693 4.988186 3.806223 8.016876 7.805765 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0.21237 0.24056 1.17432 0.81401 0.74983 0.53755 0.92433 0.93979 0.77590 0.05950 0.19025 0.24000 1.17438 0.81413 0.75581 0.50813 0.93955 0.91331 0.76735 0.14559 -0.01601 0.23585 1.17438 0.81411 0.75504 0.51217 0.92878 0.92399 0.76772 0.07136 0.05663 0.23776 1.17452 0.81405 0.79780 0.23187 0.89511 0.86860 0.74182 0.08074 0.08718 0.15032 1.17452 0.81405 0.79776 0.23181 0.91179 0.85172 0.74201 0.05894 0.10466 0.15040 1.17442 0.81404 0.76352 0.54587 0.92550 0.94038 0.74200 0.14135 -0.00026 0.21548 1.17442 0.81404 0.76353 0.54593 0.90722 0.95893 0.74193 0.11198 0.02905 0.21468 0.50520 0.24699 0.50575 0.24765 0.50973 0.19317 0.51888 0.23498 0.50939 0.20665 0.52067 0.23126 0.52035 0.23474 0.51944 0.25194 0.51945 0.25132 0.51107 0.21036 0.51111 0.21051 -1.4628 -0.7967 0.1500 1.6724 -85.9182 -114.4340 -117.8640 2.0149 0.1271 -4.9426 20.1538 -8.3619 -11.7919 2.0149 0.1271 -4.9426 -114.2323 3.5092 1.4153 48.8184 -19.6463 1.0998 -16.8838 -3.1000 -2.7283 -2.7814 -6560.6150 -1265.2761 -165.9824 96.8601 -9.1848 25.4095 4.4337 2.9516 42.0519 -1521.8886 -1457.2019 -234.8112 -31.0785 0.5862 -5.4039 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 0 250.18739999999985 AuxInfo=1/0/N:15,16,13,14,12,11,19,20,5,9,7,4,10,8,6,17,18,3,1,2/E:(7,8)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:31O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s3s9;s6;s10s11;s7;s8;s13;s14s15;s1s3;s2s3;s17;s18s19;s5;s5;s9;s11;s12;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.721718 0.000000 2.402341 2.401491 0.000000 5.246439 4.277858 3.743671 0.000000 6.701617 5.178485 5.109282 1.523954 0.000000 5.253951 5.262979 4.256499 1.428049 2.418796 0.000000 7.402541 6.474636 6.115300 2.383949 1.524986 2.356520 0.000000 6.668275 6.505203 5.707965 2.357612 2.420644 1.474316 1.429271 0.000000 4.293234 3.017688 2.472101 1.401817 2.640967 2.463340 3.764948 3.691087 0.000000 3.021787 3.017458 1.440478 2.425354 3.892037 2.816074 4.746716 4.269511 1.419949 0.000000 4.290300 5.269108 3.764368 2.459746 3.754830 1.411757 3.743618 2.629831 2.857218 2.452932 0.000000 3.025664 4.288652 2.471070 2.817941 4.326294 2.436047 4.741458 3.863305 2.469936 1.419617 1.410291 0.000000 8.779739 7.743554 7.511429 3.770403 2.651399 3.690550 1.405558 2.460783 5.128081 6.151172 5.026316 6.111775 0.000000 7.516389 7.800300 6.845986 3.743846 3.760847 2.626604 2.468122 1.412664 5.025856 5.412604 3.332530 4.721622 2.860158 0.000000 9.435643 8.856189 8.404438 4.751945 3.901536 4.270606 2.432341 2.816767 6.152285 6.987091 5.416907 6.680040 1.417991 2.460272 0.000000 8.876916 8.879147 8.116169 4.740140 4.328773 3.859687 2.820019 2.432711 6.108786 6.675718 4.723732 6.094331 2.463013 1.414020 1.417619 0.000000 1.253468 3.551649 1.435230 4.924395 6.337588 5.218393 7.240293 6.682361 3.746997 2.556534 4.451713 3.072087 8.639671 7.693551 9.439673 9.023214 0.000000 3.551421 1.253890 1.434590 4.436149 5.585500 5.223342 6.785533 6.602644 3.068946 2.554321 4.945811 3.744415 8.134022 7.832892 9.157554 9.024782 2.338493 0.000000 2.472803 3.539752 2.355464 6.071651 7.392295 6.546014 8.444568 8.009670 4.759620 3.758142 5.864519 4.470417 9.836959 9.085770 10.728596 10.393344 1.505723 2.332867 0.000000 3.539726 2.473033 2.355354 5.848824 7.030955 6.548282 8.222119 7.971118 4.468584 3.757300 6.090226 4.759005 9.583095 9.154652 10.585486 10.394081 2.333402 1.505376 1.358498 0.000000 7.268165 4.981543 5.401976 2.190759 1.107730 3.180463 2.194762 3.183793 3.009515 4.315046 4.444412 4.894602 3.024894 4.454012 4.331788 4.904196 6.742929 5.620616 7.650092 7.103602 0.000000 6.920938 5.467266 5.408864 2.193323 1.107743 3.184599 2.194324 3.186185 3.007942 4.320518 4.449896 4.903596 3.021679 4.455945 4.329913 4.904432 6.563764 5.843854 7.563633 7.212181 1.775423 0.000000 4.763862 2.495346 2.700308 2.178344 2.936587 3.459663 4.315983 4.534619 1.092806 2.185428 3.949970 3.458741 5.578024 5.920915 6.748202 6.889913 4.009546 2.813006 4.731183 4.200009 3.054918 3.053631 0.000000 4.757120 6.261839 4.640331 3.459983 4.606136 2.187865 4.284763 2.954951 3.952343 3.442592 1.095171 2.171231 5.413397 3.174901 5.525516 4.581858 5.125797 5.873616 6.565993 6.920425 5.315130 5.320583 5.045069 0.000000 2.494624 4.752571 2.688413 3.910201 5.417707 3.428869 5.772745 4.786088 3.454353 2.178494 2.174325 1.092368 7.119196 5.468148 7.587831 6.874237 2.804716 3.997750 4.191233 4.720493 5.971470 5.979591 4.354000 2.499249 0.000000 9.457536 8.006576 8.034336 4.323828 2.948017 4.536791 2.181274 3.459924 5.578960 6.749086 5.923408 6.895596 1.096132 3.956259 2.185114 3.455165 9.222101 8.514145 10.330651 9.971166 3.073342 3.067813 5.834877 6.407586 7.942273 0.000000 7.281468 8.099696 6.900659 4.279501 4.608093 2.947622 3.466615 2.188368 5.408456 5.515436 3.170487 4.572760 3.955996 1.095849 3.452984 2.182360 7.595309 7.996004 9.029995 9.228794 5.319999 5.322593 6.400405 2.660395 5.131237 5.052083 0.000000 10.519774 9.842109 9.474988 5.790839 4.817970 5.364854 3.426627 3.912471 7.184736 8.064905 6.506883 7.775765 2.180877 3.447661 1.095759 2.178244 10.522561 10.192763 11.801249 11.631756 5.146431 5.143751 7.721874 6.576922 8.679385 2.513683 4.350736 0.000000 9.624673 9.878944 9.021461 5.774062 5.423503 4.784837 3.915693 3.428481 7.119349 7.586068 5.472742 6.875830 3.450516 2.177262 2.177666 1.095762 9.857814 9.982234 11.260328 11.323792 5.984084 5.984411 7.939776 5.142382 7.559339 4.352817 2.511136 2.499118 0.000000 2.829705 4.581380 3.386278 7.077058 8.415081 7.476551 9.433420 8.941985 5.791032 4.739555 6.700459 5.304589 10.827487 9.963789 11.683152 11.294099 2.272281 3.404369 1.089901 2.218650 8.713169 8.552598 5.778809 7.310625 4.872026 11.341959 9.840753 12.760577 12.127759 0.000000 4.581307 2.830122 3.386095 6.686973 7.763977 7.480512 9.027466 8.872029 5.301652 4.738168 7.095702 5.789760 10.357080 10.090358 11.416205 11.295410 3.404893 2.272100 2.218676 1.089892 7.720928 7.915841 4.879156 7.943891 5.767928 10.671848 10.206644 12.442005 12.246544 2.749063 0.000000 1.0812595 0.1626931 0.1453514 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= 213 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8753 LenP2D= 28876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.21D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -858.148668204309 -858.245601194742 -0.096932990433 -858.376536835229 -0.130935640487 -857.819725205271 0.556811629957 -858.455925167615 -0.636199962344 -858.497937927778 -0.042012760163 -858.498919350625 -0.000981422847 -858.498941579771 -0.000022229146 -858.498977735434 -0.000036155663 -858.499093817857 -0.000116082423 -858.499092521111 0.000001296747 -858.499094227324 -0.000001706213 -858.499094182186 0.000000045138 -858.499094244789 -0.000000062603 -858.499094248283 -0.000000003494 -858.499094248470 -0.000000000187 -858.499094248499 -0.000000000030 -858.499094248516 -0.000000000016 -858.499094249 18 8.552223317486e+02 -4.724509015613e+03 1.648489248907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.75492366e-01 -3.13426534e-01 5.90170973e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.009347244 0.079774706 0.008996084 0.028291383 -0.075238760 -0.009931137 -0.002012462 0.000234373 -0.000147199 0.009724613 0.004908443 -0.001210515 -0.000792956 -0.005219905 0.000822942 0.010047610 -0.015117927 0.003058499 -0.010473925 0.003888749 -0.000810270 -0.011315402 -0.013236966 0.002690862 -0.005631402 -0.005877567 0.002750368 -0.017340795 -0.007727886 0.001498485 -0.004570589 0.009525498 -0.001754338 -0.000050298 0.015499673 -0.004548927 0.006763276 -0.003553320 0.000749222 0.006900929 0.009436506 -0.001898835 0.010336781 -0.009607691 0.001980009 0.002090512 0.013286137 -0.002704675 -0.009428792 -0.086866515 -0.009104354 -0.030099281 0.082332087 0.010001596 0.002732136 0.021375033 0.002208774 0.007786143 -0.019983356 -0.002399629 -0.000115910 -0.000590094 0.000036489 -0.000060738 -0.000676886 0.000444038 -0.000135319 0.001340950 -0.000189177 0.000796480 0.004243213 -0.000925430 0.000499250 -0.002690811 0.000498435 0.001516064 -0.006061675 0.001251163 -0.000813789 0.005939803 -0.001199146 0.004968572 -0.000579407 0.000116572 0.004060408 0.002892099 -0.000583806 -0.006933729 0.002676323 0.000554418 -0.006086014 -0.004324826 -0.000250518 0.086866515 0.018586981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -858.512061437484 -858.512577123137 -0.000515685653 -858.512555530026 0.000021593110 -858.512581975578 -0.000026445552 -858.512657487886 -0.000075512308 -858.512654647344 0.000002840542 -858.512657901423 -0.000003254080 -858.512657956479 -0.000000055055 -858.512657993171 -0.000000036692 -858.512658000988 -0.000000007817 -858.512658001252 -0.000000000265 -858.512658001301 -0.000000000048 -858.512658001299 0.000000000002 -858.512658001 13 8.543346766886e+02 -4.699989470160e+03 1.636708402163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|31 H 1S|2S 1.13256 0.85910 0.98273 0.85313 1.32516 1.04642 0.98993 0.41632 0.23187 0.33781 1.13256 0.85910 0.98225 0.85447 1.29562 1.07882 0.98763 0.39266 0.25851 0.33671 1.15921 0.83097 0.82098 0.75470 0.97240 0.99288 1.11906 0.15673 0.14364 0.40500 1.17438 0.81372 0.75256 0.44030 0.92419 0.88898 0.77352 -0.12202 -0.13908 0.18496 1.17420 0.81414 0.72018 0.69205 0.85817 0.91388 0.93034 0.18740 0.16472 0.24111 1.17435 0.81371 0.75374 0.47170 0.91112 0.91290 0.78689 -0.05760 -0.14448 0.19285 1.17439 0.81376 0.75428 0.42577 0.91888 0.89072 0.77234 -0.08576 -0.12476 0.18283 1.17435 0.81373 0.75366 0.45368 0.91030 0.91130 0.78834 -0.06404 -0.11888 0.19467 1.17431 0.81393 0.74483 0.60678 0.92610 0.92799 0.78470 0.13254 0.22719 0.23497 1.17435 0.81411 0.76044 0.30771 0.78435 0.95049 0.84501 -0.13579 -0.19335 0.16307 1.17435 0.81402 0.74765 0.56373 0.91637 0.92712 0.77892 0.09121 0.15091 0.23639 1.17436 0.81404 0.75152 0.55847 0.93322 0.91294 0.77469 0.09687 0.13339 0.23077 1.17436 0.81404 0.74861 0.56896 0.91827 0.92524 0.77821 0.04654 0.20524 0.24241 1.17436 0.81404 0.74979 0.54960 0.91573 0.92564 0.77650 0.05906 0.18672 0.24085 1.17442 0.81416 0.75585 0.52253 0.93464 0.89848 0.76684 0.14039 -0.00159 0.22992 1.17442 0.81414 0.75508 0.52464 0.92386 0.90975 0.76829 0.06531 0.06528 0.23413 1.17457 0.81408 0.79831 0.24451 0.88790 0.84451 0.74706 0.10166 0.08727 0.15267 1.17457 0.81409 0.79821 0.24483 0.90148 0.83005 0.74807 0.08132 0.10441 0.15233 1.17445 0.81407 0.76347 0.55322 0.92137 0.90918 0.76326 0.13469 0.02643 0.19384 1.17445 0.81407 0.76348 0.55309 0.90596 0.92625 0.76193 0.10993 0.05367 0.19067 0.50455 0.24528 0.50514 0.24757 0.51228 0.21140 0.51552 0.24202 0.51239 0.22236 0.51627 0.24176 0.51619 0.24465 0.51591 0.25799 0.51594 0.25762 0.50633 0.21606 0.50636 0.21627 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.175036 -0.178319 -0.355576 0.308495 -0.696194 0.184826 0.277548 0.182884 -0.573343 0.529606 -0.400666 -0.380262 -0.421887 -0.392294 -0.235645 -0.234889 0.147461 0.150634 -0.253988 -0.253490 0.250178 0.247297 0.276321 0.242455 0.265255 0.241969 0.239160 0.226095 0.226432 0.277602 0.277371 0.00000 -3.45502207e-01 -2.93982222e-01 7.26665224e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8782 -0.7472 0.1847 1.1678 -84.9728 -114.6232 -119.6944 1.9050 0.5256 -9.7882 21.4574 -8.1931 -13.2643 1.9050 0.5256 -9.7882 -106.8943 3.5880 3.0750 49.1930 -18.2773 -0.3534 -10.3665 -2.3000 -3.4342 3.8560 -6564.1722 -1194.8061 -251.1043 99.3693 -5.6478 16.3563 -58.6231 4.0652 4.5194 -1539.4973 -1500.3929 -249.7098 -76.0465 4.5177 -4.7612 0 -858.512658 5.625E-9 3.379E-5 15.9530203,-6.0913508,-9.8616696,1.4162851,0.3907597,-7.27731 C01 [X(C17H11N1O2)] -0.3455022 -0.2939822 0.0726665 @ 0.000000975 0.000071766 0.000027207 -0.000016009 -0.000069520 -0.000071689 0.000069512 -0.000015287 -0.000006950 0.000025192 -0.000011158 -0.000006997 -0.000013892 -0.000003247 0.000014875 0.000025027 -0.000088234 0.000030101 -0.000024802 0.000024795 -0.000010100 -0.000048802 -0.000041926 0.000002992 0.000066403 -0.000011652 0.000023786 -0.000174010 -0.000012199 -0.000001841 -0.000012987 0.000043110 -0.000015568 0.000011293 0.000050163 -0.000004806 -0.000016262 -0.000003190 0.000002302 -0.000002736 0.000022709 -0.000005950 0.000053712 -0.000009987 0.000002383 0.000020615 0.000021296 -0.000009158 0.000023783 -0.000043739 -0.000029534 0.000001814 0.000049446 0.000075086 0.000021663 0.000032054 -0.000005193 0.000030725 -0.000023319 -0.000006267 -0.000000542 -0.000005992 0.000001280 0.000002459 -0.000012781 0.000001717 -0.000009575 0.000014062 0.000004613 -0.000011114 0.000020498 -0.000005339 0.000008813 0.000005082 -0.000006628 0.000024590 -0.000028038 0.000008168 0.000015727 0.000030900 -0.000010993 0.000011613 -0.000023530 0.000005512 0.000001997 0.000025143 -0.000008984 -0.000041647 -0.000001379 0.000005790 -0.000043534 -0.000005845 0.000000187 250.18739999999985 AuxInfo=1/0/N:15,16,13,14,12,11,19,20,5,9,7,4,10,8,6,17,18,3,1,2/E:(7,8)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:31O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s3s9;s6;s10s11;s7;s8;s13;s14s15;s1s3;s2s3;s17;s18s19;s5;s5;s9;s11;s12;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000225624 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:15,16,13,14,12,11,19,20,5,9,7,4,10,8,6,17,18,3,1,2/E:(7,8)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:31O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s3s9;s6;s10s11;s7;s8;s13;s14s15;s1s3;s2s3;s17;s18s19;s5;s5;s9;s11;s12;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31625.inp" -scrdir="/scratch/" chk=000225624-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225624 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000175 0.000034 0.011157 0.002179 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.681605e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1350.4337673385 222 524 222 68 68 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 31 31 31 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 0 250.18739999999985 AuxInfo=1/0/N:15,16,13,14,12,11,19,20,5,9,7,4,10,8,6,17,18,3,1,2/E:(7,8)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:31O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s3s9;s6;s10s11;s7;s8;s13;s14s15;s1s3;s2s3;s17;s18s19;s5;s5;s9;s11;s12;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.721717 0.000000 2.402341 2.401491 0.000000 5.246438 4.277858 3.743670 0.000000 6.701617 5.178485 5.109282 1.523955 0.000000 5.253950 5.262979 4.256499 1.428049 2.418797 0.000000 7.402541 6.474637 6.115300 2.383950 1.524986 2.356521 0.000000 6.668275 6.505203 5.707965 2.357613 2.420644 1.474316 1.429272 0.000000 4.293233 3.017688 2.472101 1.401816 2.640967 2.463339 3.764948 3.691086 0.000000 3.021787 3.017458 1.440478 2.425354 3.892038 2.816074 4.746716 4.269511 1.419949 0.000000 4.290300 5.269108 3.764369 2.459746 3.754830 1.411757 3.743619 2.629830 2.857217 2.452933 0.000000 3.025664 4.288652 2.471070 2.817940 4.326294 2.436046 4.741458 3.863305 2.469935 1.419617 1.410291 0.000000 8.779738 7.743554 7.511429 3.770403 2.651398 3.690550 1.405557 2.460783 5.128080 6.151172 5.026316 6.111775 0.000000 7.516390 7.800301 6.845986 3.743846 3.760847 2.626605 2.468122 1.412664 5.025856 5.412604 3.332531 4.721622 2.860157 0.000000 9.435643 8.856189 8.404438 4.751945 3.901536 4.270606 2.432341 2.816767 6.152285 6.987091 5.416907 6.680040 1.417991 2.460271 0.000000 8.876916 8.879147 8.116169 4.740140 4.328772 3.859688 2.820019 2.432711 6.108785 6.675718 4.723732 6.094331 2.463013 1.414020 1.417619 0.000000 1.253468 3.551649 1.435230 4.924394 6.337587 5.218392 7.240293 6.682360 3.746997 2.556534 4.451713 3.072087 8.639670 7.693551 9.439673 9.023214 0.000000 3.551421 1.253890 1.434591 4.436149 5.585501 5.223342 6.785533 6.602644 3.068947 2.554322 4.945812 3.744415 8.134022 7.832892 9.157554 9.024783 2.338493 0.000000 2.472803 3.539751 2.355463 6.071650 7.392295 6.546014 8.444567 8.009670 4.759620 3.758141 5.864519 4.470417 9.836958 9.085770 10.728596 10.393344 1.505724 2.332866 0.000000 3.539726 2.473033 2.355354 5.848823 7.030955 6.548282 8.222119 7.971118 4.468584 3.757300 6.090227 4.759005 9.583095 9.154653 10.585486 10.394081 2.333403 1.505376 1.358497 0.000000 7.268165 4.981544 5.401977 2.190760 1.107730 3.180464 2.194762 3.183794 3.009515 4.315046 4.444413 4.894602 3.024893 4.454012 4.331788 4.904195 6.742929 5.620616 7.650092 7.103603 0.000000 6.920938 5.467265 5.408864 2.193323 1.107743 3.184599 2.194324 3.186185 3.007941 4.320518 4.449896 4.903595 3.021679 4.455945 4.329913 4.904432 6.563764 5.843854 7.563632 7.212181 1.775423 0.000000 4.763861 2.495346 2.700308 2.178344 2.936587 3.459663 4.315983 4.534619 1.092807 2.185428 3.949971 3.458740 5.578024 5.920915 6.748202 6.889913 4.009546 2.813006 4.731182 4.200009 3.054919 3.053630 0.000000 4.757120 6.261839 4.640331 3.459982 4.606136 2.187864 4.284763 2.954950 3.952343 3.442592 1.095171 2.171231 5.413397 3.174901 5.525516 4.581858 5.125797 5.873616 6.565993 6.920425 5.315130 5.320582 5.045069 0.000000 2.494624 4.752571 2.688412 3.910201 5.417707 3.428868 5.772745 4.786088 3.454353 2.178494 2.174325 1.092368 7.119195 5.468149 7.587831 6.874237 2.804715 3.997751 4.191232 4.720493 5.971470 5.979591 4.354000 2.499250 0.000000 9.457536 8.006577 8.034336 4.323829 2.948017 4.536792 2.181274 3.459925 5.578960 6.749086 5.923408 6.895596 1.096132 3.956259 2.185114 3.455166 9.222101 8.514146 10.330651 9.971167 3.073342 3.067813 5.834878 6.407586 7.942273 0.000000 7.281469 8.099696 6.900659 4.279501 4.608093 2.947623 3.466615 2.188368 5.408456 5.515436 3.170487 4.572760 3.955996 1.095850 3.452985 2.182360 7.595309 7.996005 9.029995 9.228795 5.319999 5.322593 6.400406 2.660395 5.131237 5.052084 0.000000 10.519773 9.842109 9.474988 5.790839 4.817970 5.364854 3.426626 3.912471 7.184736 8.064905 6.506883 7.775765 2.180877 3.447660 1.095758 2.178243 10.522560 10.192763 11.801249 11.631756 5.146430 5.143751 7.721874 6.576922 8.679384 2.513684 4.350735 0.000000 9.624673 9.878944 9.021461 5.774062 5.423502 4.784836 3.915693 3.428480 7.119348 7.586067 5.472741 6.875830 3.450516 2.177261 2.177666 1.095762 9.857813 9.982234 11.260327 11.323791 5.984083 5.984411 7.939776 5.142381 7.559339 4.352817 2.511135 2.499118 0.000000 2.829705 4.581380 3.386278 7.077057 8.415081 7.476550 9.433420 8.941984 5.791032 4.739554 6.700459 5.304589 10.827486 9.963789 11.683151 11.294099 2.272281 3.404368 1.089901 2.218650 8.713169 8.552597 5.778809 7.310624 4.872025 11.341959 9.840753 12.760577 12.127758 0.000000 4.581307 2.830122 3.386095 6.686973 7.763977 7.480512 9.027466 8.872029 5.301652 4.738168 7.095703 5.789760 10.357079 10.090358 11.416204 11.295410 3.404894 2.272100 2.218676 1.089892 7.720929 7.915841 4.879155 7.943892 5.767928 10.671848 10.206644 12.442004 12.246544 2.749063 0.000000 C17H11NO2 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 0 250.18739999999985 AuxInfo=1/0/N:15,16,13,14,12,11,19,20,5,9,7,4,10,8,6,17,18,3,1,2/E:(7,8)(16,17)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.1/rA:31O1O1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s4;s3s9;s6;s10s11;s7;s8;s13;s14s15;s1s3;s2s3;s17;s18s19;s5;s5;s9;s11;s12;s13;s14;s15;s16;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0812596 0.1626931 0.1453514 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= 10153 NPrTT= 53103 LenC2= 8753 LenP2D= 28876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.21D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -858.167246690271 -858.248302427339 -0.081055737067 -858.386487604138 -0.138185176799 -857.764750469202 0.621737134936 -858.468487246904 -0.703736777702 -858.511170554185 -0.042683307281 -858.512515606024 -0.001345051839 -858.512531951275 -0.000016345251 -858.512579550822 -0.000047599547 -858.512583930137 -0.000004379315 -858.512657783723 -0.000073853586 -858.512657535103 0.000000248620 -858.512657999497 -0.000000464394 -858.512658022386 -0.000000022889 -858.512658058771 -0.000000036385 -858.512658061294 -0.000000002523 -858.512658061484 -0.000000000190 -858.512658061498 -0.000000000014 -858.512658061516 -0.000000000018 -858.512658062 19 8.543346741804e+02 -4.699989511483e+03 1.636708411902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921929. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.09D-14 1.04D-09 XBig12= 7.33D+02 2.19D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.09D-14 1.04D-09 XBig12= 3.48D+02 3.11D+00. 93 vectors produced by pass 2 Test12= 1.09D-14 1.04D-09 XBig12= 3.20D+00 1.69D-01. 93 vectors produced by pass 3 Test12= 1.09D-14 1.04D-09 XBig12= 3.92D-03 6.60D-03. 81 vectors produced by pass 4 Test12= 1.09D-14 1.04D-09 XBig12= 7.52D-07 7.11D-05. 17 vectors produced by pass 5 Test12= 1.09D-14 1.04D-09 XBig12= 6.10D-11 7.01D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.04D-09 XBig12= 1.09D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 473 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.406 -2.152 196.184 -1.673 -3.871 90.580 544.686 -18.086 531.664 -7.807 17.659 166.658 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2165.300S Sat Dec 9 17:29:24 2017 -18.78607 -18.78595 -14.07239 -10.04123 -10.04112 -9.96117 -9.95764 -9.95712 -9.91873 -9.91583 -9.91501 -9.91361 -9.91320 -9.91315 -9.91279 -9.91214 -9.90801 -9.90791 -9.90756 -9.90744 -1.00118 -0.98491 -0.90231 -0.81417 -0.78938 -0.76089 -0.72654 -0.69847 -0.67866 -0.65626 -0.63660 -0.62850 -0.59558 -0.57184 -0.55344 -0.52860 -0.52439 -0.50717 -0.46816 -0.46195 -0.44803 -0.44480 -0.43109 -0.42000 -0.41040 -0.40364 -0.39718 -0.39660 -0.38891 -0.38823 -0.38186 -0.36968 -0.36612 -0.36311 -0.33637 -0.33350 -0.32271 -0.31644 -0.30143 -0.29568 -0.28759 -0.28170 -0.25739 -0.24399 -0.23579 -0.23021 -0.22165 -0.19502 -0.14783 -0.06962 -0.04806 -0.03144 -0.02176 -0.00160 0.00916 0.07317 0.07425 0.08593 0.09770 0.10499 0.10928 0.11320 0.12268 0.12580 0.12772 0.13174 0.13809 0.13986 0.14844 0.15293 0.17441 0.17861 0.18529 0.19861 0.20352 0.20948 0.21701 0.21948 0.23137 0.23485 0.24153 0.24547 0.25767 0.26075 0.27341 0.28037 0.28350 0.29511 0.29718 0.30182 0.30370 0.30584 0.31424 0.32963 0.33329 0.33896 0.34393 0.34756 0.35172 0.35276 0.35818 0.36222 0.36751 0.37323 0.37837 0.38646 0.38927 0.39808 0.40434 0.40954 0.41428 0.42374 0.42816 0.42952 0.43620 0.44488 0.44577 0.45842 0.46152 0.46638 0.46910 0.48173 0.49885 0.51728 0.52021 0.52947 0.53289 0.53877 0.57291 0.59118 0.60441 0.61105 0.62240 0.62744 0.63197 0.64339 0.66697 0.68039 0.69624 0.71328 0.72294 0.73237 0.74957 0.75970 0.78136 0.78673 0.82137 0.82914 0.84194 0.85154 0.87200 0.88663 0.91128 0.91710 0.92915 0.94188 0.96190 0.97782 0.98035 1.00260 1.01654 1.04105 1.04878 1.05350 1.08070 1.10429 1.13916 1.14521 1.16044 1.18473 1.20016 1.21007 1.24309 1.28710 1.31475 1.37048 1.41673 1.44234 1.46209 1.47464 1.64902 1.66298 22.25478 22.33677 22.41816 22.44699 22.47518 22.52606 22.57439 22.58975 22.61804 22.64485 22.65544 22.66814 22.70575 22.73499 22.74359 22.78752 22.81680 31.49936 41.51207 41.52024 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.175035 -0.178320 -0.355578 0.308488 -0.696192 0.184832 0.277553 0.182877 -0.573343 0.529613 -0.400668 -0.380269 -0.421889 -0.392296 -0.235644 -0.234886 0.147460 0.150639 -0.253984 -0.253496 0.250179 0.247298 0.276319 0.242455 0.265256 0.241971 0.239162 0.226095 0.226431 0.277601 0.277373 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 N C C C C C C C C C C C C C C C C C -0.175035 -0.178320 -0.355578 0.308488 -0.198716 0.184832 0.277553 0.182877 -0.297024 0.529613 -0.158213 -0.115014 -0.179918 -0.153134 -0.009549 -0.008455 0.147460 0.150639 0.023617 0.023877 0.00000 -3.45040281e-01 -2.94100681e-01 7.43612252e-02 3.26405767e+02 -2.15243331e+00 1.96184333e+02 -1.67293497e+00 -3.87098544e+00 9.05801919e+01 -4.9033 -2.4016 -0.0008 -0.0007 -0.0003 5.1319 34.1660 41.7928 82.1448 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1615 41.7821 82.1441 107.9305 133.9889 144.0152 194.6139 224.1068 238.9251 247.4898 282.4221 337.2853 371.8343 407.2612 420.6031 435.0397 490.4119 497.7034 507.3371 546.4066 559.4537 595.4239 609.2538 626.0610 640.9262 671.8249 684.2760 707.9286 733.5644 741.0895 743.1923 777.4244 814.2265 821.2682 835.1996 850.0055 868.1158 882.0532 937.5120 941.5817 955.8718 969.2749 972.6462 986.9796 996.4582 1004.1498 1025.5529 1058.2286 1094.4512 1100.1556 1132.6428 1133.4704 1156.9364 1169.2545 1188.4427 1203.0565 1211.7382 1253.8175 1286.2800 1301.1627 1306.4170 1350.1941 1377.5541 1391.5088 1426.4607 1443.9140 1454.1940 1464.4044 1492.5222 1588.9705 1591.0971 1591.1681 1621.3945 1622.3962 1629.0559 1675.0277 2983.8545 3028.1205 3122.4353 3129.9201 3140.4130 3143.4948 3161.9257 3171.3361 3184.5914 3206.4989 3235.0725 6.1032 5.6659 5.8036 6.0643 5.4971 5.0899 6.8981 6.7656 2.2889 5.8391 4.2357 5.7650 5.5889 8.2585 2.6993 2.8784 7.1324 3.8192 3.6615 5.6644 4.1050 3.2676 9.2810 2.6235 5.3456 6.4082 7.5079 3.0926 6.9219 1.9207 3.9479 2.0184 4.2603 1.8825 1.6142 5.7219 1.4070 1.4288 1.5827 1.3114 1.4292 1.8704 3.3975 1.3341 6.5806 4.2227 2.1319 1.2523 3.9899 2.2814 1.1804 1.9181 1.5093 1.1461 1.6902 1.7668 2.7206 2.1490 1.7188 1.4775 1.9253 6.5301 8.1641 3.7002 1.1542 3.0522 3.4817 2.8128 3.5834 7.2078 6.9917 6.6873 10.0492 7.8461 7.4038 11.4788 1.0609 1.0993 1.0854 1.0894 1.0908 1.0945 1.1003 1.0928 1.0948 1.0894 1.1110 0.0042 0.0058 0.0231 0.0416 0.0581 0.0622 0.1539 0.2002 0.0770 0.2107 0.1991 0.3864 0.4553 0.8070 0.2813 0.3210 1.0107 0.5574 0.5553 0.9964 0.7570 0.6826 2.0297 0.6059 1.2938 1.7041 2.0712 0.9132 2.1946 0.6215 1.2847 0.7187 1.6641 0.7481 0.6634 2.4358 0.6247 0.6549 0.8196 0.6850 0.7694 1.0353 1.8938 0.7657 3.8497 2.5086 1.3211 0.8262 2.8158 1.6269 0.8922 1.4519 1.1903 0.9232 1.4065 1.5066 2.3536 1.9905 1.6755 1.4738 1.9360 7.0140 9.1280 4.2214 1.3837 3.7493 4.3380 3.5540 4.7032 10.7222 10.4285 9.9755 15.5653 12.1680 11.5765 18.9754 5.5652 5.9389 6.2349 6.2879 6.3380 6.3720 6.4815 6.4755 6.5420 6.5991 6.8505 0.4221 0.9827 4.2431 1.3920 3.7394 1.6755 1.2471 1.6786 11.0735 2.2737 0.1291 1.9588 3.2507 11.4042 9.2964 0.9830 1.8026 0.1525 0.3102 0.1460 1.2492 2.0611 6.5704 7.7834 5.2146 5.1829 42.6992 2.5587 3.7545 49.8214 14.2092 43.3722 1.0883 39.3989 49.8429 3.4116 1.2244 8.0006 1.6587 0.0866 1.2948 9.6806 11.8175 0.1721 9.0390 14.8431 2.0043 32.6508 39.3334 28.5147 0.3524 2.8933 10.7560 0.0461 1.8114 2.9021 44.2535 24.1938 1.5244 8.2577 8.8834 366.5645 18.3953 3.4255 15.3429 19.7724 90.2263 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