Gaussian 09 GINC-KIMIK2065 CBGUSER 000290406 EM64L-G09RevD.01 12-Apr-2018 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 254.17939999999987 0 1 AuxInfo=1/0/N:18,17,14,15,13,12,10,20,9,7,6,11,8,16,19,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:31O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s3s8;s7;s9;s10s13;s9;s1s4s8;s12;s15s17;s3s4s5;s2s11;s10;s12;s13;s14;s15;s3;s17;s18;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20879.inp" -scrdir="/scratch/" chk=000290406.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 000290406 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 17 17 18 20 16 20 11 19 26 16 19 19 30 31 7 8 10 9 12 11 16 13 15 14 21 20 17 22 14 23 24 18 25 18 27 28 29 1.2057 1.2091 1.4086 1.421 1.0243 1.4281 1.3224 1.411 1.0221 1.012 1.4399 1.4732 1.3788 1.4198 1.4315 1.3599 1.5074 1.4312 1.4321 1.423 1.0908 1.5139 1.3722 1.0895 1.3717 1.0894 1.0898 1.3717 1.0894 1.4254 1.0894 1.0891 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 19 16 19 19 30 7 7 8 6 6 9 6 6 11 7 7 13 6 6 14 3 3 8 7 7 17 9 9 14 10 10 13 9 9 18 1 1 4 12 12 18 15 15 17 3 3 4 2 2 11 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 19 26 26 19 30 31 31 8 10 10 9 12 12 11 16 16 13 15 15 14 21 21 8 20 20 17 22 22 14 23 23 13 24 24 18 25 25 4 8 8 18 27 27 17 28 28 4 5 5 11 29 29 117.8328 118.4486 123.2591 122.1205 114.2226 117.5303 112.4966 120.4414 120.319 119.2389 118.5928 122.6332 118.7697 122.6767 117.1823 120.1365 119.6861 119.3342 120.9784 120.5445 120.6656 118.7857 121.5514 114.8173 123.6276 120.6995 118.9101 120.372 120.4128 118.6794 120.9044 120.4041 118.5824 121.0131 120.5406 118.5688 120.8896 120.1788 124.5258 115.2817 120.443 120.8419 118.7133 120.192 121.0063 118.7997 122.9493 116.0833 120.8935 120.3358 124.0465 115.6177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 26 26 11 11 26 26 19 19 16 16 30 30 31 31 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 9 9 6 6 16 16 6 6 11 11 7 7 15 15 7 7 13 13 6 6 21 21 3 3 8 8 7 7 22 22 9 9 23 23 9 9 25 25 12 12 27 27 3 3 3 3 3 3 3 3 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 11 11 11 11 19 19 19 19 16 16 19 19 19 19 19 19 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 20 20 20 20 17 17 17 17 14 14 14 14 18 18 18 18 18 18 18 18 8 20 8 20 4 5 4 5 1 8 3 5 3 4 3 4 9 12 9 12 11 16 11 16 14 21 14 21 13 15 13 15 17 22 17 22 3 20 3 20 1 4 1 4 14 23 14 23 18 25 18 25 13 24 13 24 2 29 2 29 18 27 18 27 10 24 10 24 17 28 17 28 15 28 15 28 2.1641 -178.5149 174.6435 -6.0355 -4.3407 172.5536 -176.4305 0.4638 -179.5337 -0.8232 3.6706 -173.0787 176.9478 -6.0892 41.9041 -141.1328 -177.9248 2.8312 2.3923 -176.8517 69.8663 -110.9061 -110.4475 68.7802 -1.8066 177.435 178.5068 -2.2516 -1.3285 179.0854 177.9452 -1.6409 -179.423 2.1317 1.3343 -177.111 179.6813 0.4215 0.4757 -178.7841 -1.8277 179.5254 177.4206 -1.2263 -0.3176 -179.6556 179.2615 -0.0764 0.787 -179.5651 -178.7936 0.8544 0.1159 179.8686 -179.1398 0.6129 2.4113 -177.5909 -178.2836 1.7141 -0.1419 -179.6479 178.2806 -1.2254 0.9548 -178.7918 -179.7222 0.5312 0.4188 179.9054 -179.2209 0.2656 -0.7511 179.7511 178.7653 -0.7325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 171 186 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= 9120 LenP2D= 30323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.07D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00735 0.01006 0.01426 0.01489 0.01541 0.01561 0.01643 0.01706 0.01712 0.01728 0.01821 0.01882 0.01940 0.01975 0.01997 0.02062 0.02091 0.02097 0.02105 0.02130 0.02173 0.02218 0.02273 0.02317 0.03138 0.05575 0.07635 0.14491 0.15503 0.15947 0.15994 0.15997 0.15998 0.16000 0.16003 0.16016 0.16043 0.16108 0.21939 0.22016 0.22298 0.22843 0.22931 0.23286 0.23748 0.24007 0.24543 0.24677 0.24857 0.24976 0.25394 0.26076 0.28451 0.29542 0.31889 0.33580 0.34739 0.34838 0.34872 0.34878 0.34881 0.34912 0.35008 0.35870 0.36673 0.37953 0.38737 0.39673 0.39777 0.40476 0.41111 0.41554 0.42494 0.43244 0.43582 0.43823 0.44367 0.46120 0.47880 0.48604 0.49340 0.50195 0.51995 0.57824 0.77118 1.01374 RFO step: Lambda=-1.84037803D-07. 1 2 0.00089135 0.00000067 0.00000209 0.00000200 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.39341 2.39589 2.64701 2.62220 1.94346 2.66713 2.51840 2.60208 1.92300 1.92085 2.74902 2.80355 2.65899 2.74454 2.71634 2.62967 2.87199 2.70762 2.71204 2.69180 2.06449 2.79882 2.63928 2.06817 2.63709 2.07208 2.06891 2.63564 2.07231 2.70228 2.07021 2.06966 2.09059 2.09326 2.01205 2.17783 2.10740 2.03135 2.15436 2.09648 2.13524 2.08250 2.06497 2.07082 2.15501 2.05656 2.15033 2.08591 2.04608 2.08970 2.08545 2.10792 2.11835 2.07817 2.08664 2.10629 1.97453 2.20062 2.11725 2.08468 2.08085 2.10352 2.07454 2.10500 2.09932 2.08145 2.10241 2.11315 2.06793 2.10204 2.11886 2.11798 2.04632 2.10438 2.09120 2.08757 2.08841 2.10283 2.09181 2.14650 2.05631 2.08035 2.10733 2.13430 2.04110 0.02718 3.10905 -3.10445 -0.02258 -0.09404 3.05412 3.03658 -0.09844 -2.98482 0.16384 -0.01000 3.12493 3.11165 -0.02362 -0.07804 3.06987 -3.10834 0.07703 0.06700 -3.03081 0.98247 -2.20526 -2.19254 0.90291 -0.06441 3.08514 3.10957 -0.02406 -0.02470 3.13251 3.07560 -0.05037 3.13579 0.02501 0.03764 -3.07314 -3.06167 0.14790 0.12508 -2.94854 -0.16822 2.96631 2.92996 -0.21870 -0.02202 3.13647 3.10375 -0.02095 0.02549 -3.12857 -3.10031 0.02881 0.01745 -3.12129 -3.13214 0.01231 0.04260 -3.06733 3.12063 0.01070 0.00103 -3.13208 3.11188 -0.02124 0.02658 -3.11790 -3.13220 0.00650 0.01390 3.13754 -3.11499 0.00865 -0.02759 3.13184 3.10555 -0.01821 -0.00001 -0.00009 0.00003 0.00004 -0.00002 0.00000 0.00007 -0.00007 -0.00001 0.00001 -0.00003 0.00005 -0.00004 -0.00001 -0.00003 -0.00001 -0.00006 0.00002 0.00002 0.00006 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00010 0.00002 0.00008 0.00001 -0.00002 0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00006 -0.00002 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 0.00001 0.00000 -0.00007 -0.00009 0.00005 -0.00001 -0.00001 0.00001 0.00004 -0.00008 -0.00001 0.00001 0.00001 0.00004 0.00000 -0.00002 0.00002 -0.00002 0.00007 0.00002 0.00005 0.00005 -0.00001 0.00007 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00005 0.00006 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00006 -0.00012 0.00007 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00004 -0.00018 0.00012 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 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0.00020 -0.00009 0.00005 0.00018 -0.00002 -0.00009 -0.00035 0.00013 0.00024 -0.00003 0.00003 0.00002 -0.00020 0.00019 0.00003 -0.00004 0.00001 0.00003 -0.00007 0.00006 0.00001 0.00006 0.00008 -0.00013 0.00000 0.00004 -0.00005 0.00005 -0.00003 -0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00004 -0.00002 -0.00021 0.00018 0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00004 -0.00012 0.00001 0.00010 -0.00001 -0.00007 0.00009 0.00062 0.00098 -0.00001 0.00035 -0.00080 0.00035 -0.00011 0.00105 -0.00026 -0.00009 0.00054 -0.00063 -0.00112 -0.00001 0.00070 0.00181 0.00004 -0.00032 -0.00045 -0.00081 -0.00035 0.00020 0.00013 0.00068 0.00040 0.00044 -0.00006 -0.00002 0.00011 0.00001 0.00045 0.00036 0.00003 0.00009 -0.00032 -0.00027 0.00037 -0.00005 -0.00018 -0.00060 -0.00043 -0.00060 0.00009 -0.00008 0.00030 0.00002 0.00039 0.00011 -0.00015 -0.00013 -0.00024 -0.00022 0.00000 0.00004 -0.00003 0.00000 0.00068 0.00038 0.00107 0.00077 0.00008 -0.00001 0.00002 -0.00006 -0.00036 -0.00039 -0.00007 -0.00011 -0.00011 0.00001 -0.00013 -0.00001 0.00015 0.00003 0.00023 0.00011 -0.00004 -0.00012 0.00005 0.00016 -0.00006 0.00004 0.00010 -0.00011 -0.00001 0.00001 -0.00004 0.00018 -0.00014 -0.00004 -0.00005 -0.00004 -0.00029 0.00002 0.00002 0.00011 -0.00003 -0.00002 -0.00003 0.00003 -0.00007 0.00000 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00001 -0.00012 0.00018 -0.00005 0.00013 0.00017 -0.00001 -0.00009 -0.00031 0.00011 0.00022 -0.00002 0.00001 0.00002 -0.00014 0.00006 0.00011 -0.00003 0.00002 0.00002 -0.00007 0.00010 -0.00003 0.00011 -0.00010 -0.00001 0.00000 0.00002 -0.00003 0.00004 -0.00003 -0.00001 -0.00001 0.00005 -0.00004 -0.00002 0.00003 -0.00001 -0.00021 0.00020 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00010 0.00002 0.00007 -0.00001 -0.00005 0.00008 0.00048 0.00060 0.00000 0.00012 -0.00039 0.00050 0.00013 0.00102 -0.00079 -0.00091 0.00066 -0.00025 -0.00076 0.00009 0.00106 0.00192 0.00029 -0.00004 -0.00042 -0.00074 -0.00069 0.00014 0.00001 0.00084 0.00038 0.00035 -0.00028 -0.00032 0.00011 0.00002 0.00041 0.00032 0.00002 0.00009 -0.00030 -0.00023 0.00007 -0.00006 -0.00074 -0.00088 0.00006 0.00018 0.00083 0.00096 0.00026 0.00002 0.00035 0.00011 -0.00014 -0.00011 -0.00022 -0.00020 -0.00002 0.00000 0.00002 0.00004 0.00217 0.00142 0.00231 0.00156 0.00008 -0.00002 0.00001 -0.00009 -0.00031 -0.00033 -0.00006 -0.00008 -0.00009 0.00003 -0.00011 0.00001 0.00012 0.00000 0.00022 0.00010 2.39337 2.39577 2.64706 2.62236 1.94340 2.66717 2.51850 2.60197 1.92299 1.92086 2.74898 2.80373 2.65886 2.74450 2.71629 2.62963 2.87170 2.70764 2.71206 2.69191 2.06446 2.79879 2.63925 2.06820 2.63702 2.07208 2.06890 2.63562 2.07230 2.70232 2.07020 2.06965 2.09061 2.09313 2.01222 2.17778 2.10753 2.03152 2.15434 2.09639 2.13493 2.08261 2.06519 2.07080 2.15502 2.05658 2.15019 2.08597 2.04619 2.08967 2.08547 2.10794 2.11828 2.07827 2.08661 2.10640 1.97443 2.20061 2.11725 2.08471 2.08082 2.10357 2.07450 2.10499 2.09931 2.08150 2.10237 2.11313 2.06796 2.10203 2.11864 2.11818 2.04634 2.10438 2.09118 2.08759 2.08841 2.10281 2.09183 2.14641 2.05633 2.08043 2.10732 2.13424 2.04119 0.02765 3.10964 -3.10445 -0.02246 -0.09444 3.05462 3.03671 -0.09742 -2.98560 0.16293 -0.00934 3.12469 3.11089 -0.02353 -0.07698 3.07179 -3.10805 0.07699 0.06658 -3.03156 0.98179 -2.20512 -2.19253 0.90375 -0.06403 3.08549 3.10929 -0.02438 -0.02459 3.13253 3.07601 -0.05005 3.13581 0.02511 0.03734 -3.07336 -3.06160 0.14783 0.12434 -2.94941 -0.16816 2.96649 2.93079 -0.21774 -0.02176 3.13649 3.10410 -0.02084 0.02535 -3.12868 -3.10054 0.02861 0.01743 -3.12128 -3.13212 0.01235 0.04477 -3.06590 3.12294 0.01226 0.00112 -3.13210 3.11189 -0.02133 0.02627 -3.11824 -3.13227 0.00641 0.01381 3.13757 -3.11510 0.00866 -0.02747 3.13184 3.10577 -0.01811 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000023 0.006060 0.000891 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.999590e-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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 17 17 18 20 16 20 11 19 26 16 19 19 30 31 7 8 10 9 12 11 16 13 15 14 21 20 17 22 14 23 24 18 25 18 27 28 29 1.2665 1.2678 1.4007 1.3876 1.0284 1.4114 1.3327 1.377 1.0176 1.0165 1.4547 1.4836 1.4071 1.4523 1.4374 1.3916 1.5198 1.4328 1.4351 1.4244 1.0925 1.4811 1.3966 1.0944 1.3955 1.0965 1.0948 1.3947 1.0966 1.43 1.0955 1.0952 1.1063 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 19 16 19 19 30 7 7 8 6 6 9 6 6 11 7 7 13 6 6 14 3 3 8 7 7 17 9 9 14 10 10 13 9 9 18 1 1 4 12 12 18 15 15 17 3 3 4 2 2 11 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 19 26 26 19 30 31 31 8 10 10 9 12 12 11 16 16 13 15 15 14 21 21 8 20 20 17 22 22 14 23 23 13 24 24 18 25 25 4 8 8 18 27 27 17 28 28 4 5 5 11 29 29 119.9348 115.2819 124.7806 120.7451 116.3876 123.4355 120.1196 122.3403 119.3185 118.3139 118.6492 123.4731 117.8322 123.2047 119.5138 117.2316 119.7311 119.4877 120.7751 121.3724 119.0702 119.5558 120.6816 113.1322 126.0862 121.3096 119.4436 119.2237 120.5231 118.8622 120.6076 120.2824 119.2581 120.4594 121.0744 118.4834 120.4382 121.4015 121.3515 117.2457 120.5722 119.8171 119.609 119.6571 120.4832 119.8517 122.9856 117.8178 119.1956 120.7413 122.2861 116.9465 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 19 19 26 26 11 11 26 26 19 19 16 16 30 30 31 31 8 8 10 10 7 7 10 10 7 7 8 8 6 6 12 12 6 6 9 9 6 6 16 16 6 6 11 11 7 7 15 15 7 7 13 13 6 6 21 21 3 3 8 8 7 7 22 22 9 9 23 23 9 9 25 25 12 12 27 3 3 3 3 3 3 3 3 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 11 11 11 11 19 19 19 19 16 16 19 19 19 19 19 19 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 16 16 16 16 13 13 13 13 15 15 15 15 14 14 14 14 20 20 20 20 17 17 17 17 14 14 14 14 18 18 18 18 18 18 18 8 20 8 20 4 5 4 5 1 8 3 5 3 4 3 4 9 12 9 12 11 16 11 16 14 21 14 21 13 15 13 15 17 22 17 22 3 20 3 20 1 4 1 4 14 23 14 23 18 25 18 25 13 24 13 24 2 29 2 29 18 27 18 27 10 24 10 24 17 28 17 28 15 28 15 1.5572 178.1353 -177.8717 -1.2935 -5.3883 174.9884 173.9829 -5.6403 -171.0175 9.3875 -0.573 179.0454 178.2847 -1.3533 -4.4715 175.8904 -178.0947 4.4134 3.8389 -173.6529 56.2917 -126.3521 -125.6235 51.7328 -3.6905 176.7656 178.1653 -1.3787 -1.4153 179.4798 176.2189 -2.886 179.6676 1.4331 2.1566 -176.0779 -175.4207 8.4738 7.1667 -168.9387 -9.6382 169.9571 167.8741 -12.5307 -1.2616 179.7064 177.8315 -1.2004 1.4605 -179.2539 -177.6349 1.6508 0.9996 -178.8365 -179.4586 0.7052 2.4407 -175.745 178.7989 0.6132 0.0592 -179.4551 178.2976 -1.2167 1.5231 -178.6427 -179.4619 0.3723 0.7962 179.7676 -178.4756 0.4958 -1.5806 179.4414 177.9347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17939999999987 AuxInfo=1/0/N:18,17,14,15,13,12,10,20,9,7,6,11,8,16,19,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:31O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s3s8;s7;s9;s10s13;s9;s1s4s8;s12;s15s17;s3s4s5;s2s11;s10;s12;s13;s14;s15;s3;s17;s18;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.955232 0.000000 4.060216 2.726354 0.000000 2.285751 4.970914 2.410794 0.000000 4.661938 4.952100 2.402783 2.378145 0.000000 2.881561 4.200699 3.784317 3.815187 5.661638 0.000000 3.860000 4.476142 4.553101 4.794464 6.484857 1.439873 0.000000 2.405520 3.607521 2.416202 2.480087 4.190123 1.473207 2.528447 0.000000 4.848268 5.511048 5.907541 6.099913 7.880453 2.458795 1.419763 3.813717 0.000000 3.191225 5.065331 4.692178 4.493188 6.472247 1.378841 2.445181 2.460883 2.816428 0.000000 3.600217 2.367011 1.408584 2.802607 3.684172 2.486540 3.240153 1.359885 4.546579 3.466944 0.000000 4.371527 4.310087 4.414162 4.860338 6.216639 2.519054 1.431542 2.959592 2.453862 3.767160 3.322275 0.000000 5.035021 6.193836 6.523319 6.541947 8.479392 2.817904 2.465131 4.290596 1.431238 2.425266 5.146085 3.765343 0.000000 4.337250 6.009597 6.023167 5.870652 7.875325 2.433172 2.829198 3.776981 2.432588 1.422975 4.719677 4.259663 1.371653 0.000000 6.024543 6.229875 6.888617 7.200737 8.850695 3.769924 2.461495 4.989392 1.432132 4.248527 5.576645 2.810593 2.491883 3.742575 0.000000 1.205735 4.852627 2.855667 1.428145 3.702890 2.543963 3.589877 1.507449 4.802258 3.180725 2.485981 3.928599 5.164737 4.509283 5.971264 0.000000 5.603890 5.182859 5.632525 6.149182 7.381759 3.766129 2.436827 4.331332 2.816315 4.881629 4.601402 1.372230 4.247314 5.076452 2.424887 5.252727 0.000000 6.337938 6.089454 6.775226 7.222209 8.638956 4.264651 2.825325 5.191945 2.434975 5.079857 5.598369 2.428378 3.743439 4.867245 1.371717 6.154712 1.425429 0.000000 3.488326 4.146116 1.421010 1.322351 1.411008 4.257417 5.143621 2.785710 6.519973 5.070190 2.423315 5.025679 7.074404 6.468113 7.552287 2.407583 6.276472 7.451514 0.000000 4.932987 1.209101 2.462927 4.311339 4.859459 2.993727 3.350734 2.534030 4.427101 3.888981 1.513880 3.393197 5.073685 4.857695 5.284271 3.912429 4.430900 5.284721 3.774879 0.000000 3.051072 5.334224 4.646672 4.247014 6.218163 2.150647 3.441199 2.677733 3.906812 1.090810 3.628407 4.663557 3.399651 2.170161 5.338895 3.077485 5.863253 6.150151 4.871417 4.234137 0.000000 4.068521 3.901225 3.602978 4.106500 5.246273 2.747210 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0.54444 0.93415 0.81730 0.87653 0.16356 0.20007 0.15658 1.17445 0.81392 0.78825 0.27261 0.85690 0.81454 0.85836 0.13336 0.18122 0.13268 1.17438 0.81409 0.75482 0.52341 0.91823 0.82073 0.88432 -0.03282 0.21354 0.18596 1.17438 0.81411 0.75395 0.53065 0.92528 0.81659 0.88220 0.06344 0.16774 0.11807 1.17447 0.81440 0.78332 0.21461 0.85558 0.80653 0.85017 0.03313 0.20448 0.16022 1.17456 0.81380 0.79901 0.47265 0.95095 0.76084 0.80574 0.16305 0.13342 0.09189 0.51674 0.23012 0.51887 0.22649 0.51856 0.23688 0.51815 0.24720 0.51877 0.23773 0.48052 0.18282 0.51867 0.24669 0.51883 0.24670 0.51283 0.25624 0.48724 0.17221 0.50055 0.19809 1.5279 -2.4515 2.9654 4.1398 -76.5695 -121.0236 -124.8883 -2.4113 6.4571 16.8067 30.9243 -13.5298 -17.3945 -2.4113 6.4571 16.8067 125.0430 6.6027 -0.8344 -13.2946 -5.6127 25.2307 -36.8476 -3.5444 -4.7668 -4.5783 -3216.3244 -910.8134 -1593.6747 -33.6158 97.4619 -68.7751 31.7588 23.7086 141.0098 -943.7172 -1029.5585 -428.6390 35.2284 -14.9174 -46.1132 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 0 254.17939999999987 AuxInfo=1/0/N:18,17,14,15,13,12,10,20,9,7,6,11,8,16,19,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:31O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s3s8;s7;s9;s10s13;s9;s1s4s8;s12;s15s17;s3s4s5;s2s11;s10;s12;s13;s14;s15;s3;s17;s18;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.011425 0.000000 4.069335 2.687243 0.000000 2.336426 4.953876 2.390619 0.000000 4.669573 4.841736 2.367437 2.337157 0.000000 2.923891 4.345934 3.806902 3.850082 5.655224 0.000000 4.133661 4.525948 4.535745 4.899881 6.494682 1.454720 0.000000 2.432460 3.687508 2.426468 2.503155 4.177753 1.483572 2.574145 0.000000 5.079750 5.658036 5.942722 6.216093 7.920440 2.500285 1.452347 3.880729 0.000000 2.938660 5.382278 4.808453 4.484425 6.492752 1.407079 2.469954 2.482150 2.841673 0.000000 3.639354 2.391800 1.400738 2.815916 3.653800 2.529542 3.228235 1.391562 4.593654 3.613311 0.000000 4.832333 4.209628 4.361517 5.043665 6.256770 2.547356 1.437426 3.043110 2.474849 3.806569 3.263341 0.000000 5.074689 6.459236 6.602978 6.607940 8.514300 2.860732 2.495246 4.342775 1.432810 2.445637 5.244507 3.788375 0.000000 4.156031 6.350059 6.134974 5.876304 7.897661 2.468959 2.862557 3.807337 2.455878 1.424437 4.856710 4.296456 1.395489 0.000000 6.363268 6.312101 6.901763 7.351275 8.899671 3.812866 2.494180 5.067145 1.435149 4.276607 5.598057 2.830687 2.493368 3.768101 0.000000 1.266538 4.864342 2.810117 1.411385 3.641766 2.594660 3.774896 1.519793 4.979687 3.108431 2.486303 4.226480 5.248055 4.481300 6.204672 0.000000 6.136444 5.066275 5.594174 6.372153 7.451144 3.819253 2.470495 4.439204 2.843129 4.937649 4.562896 1.396649 4.275117 5.126208 2.442096 5.593967 0.000000 6.814906 6.063921 6.764631 7.426054 8.706839 4.324932 2.870950 5.296191 2.463979 5.134907 5.593022 2.455020 3.771287 4.918773 1.394722 6.466066 1.429986 0.000000 3.535994 4.073885 1.387609 1.332681 1.376960 4.282933 5.178889 2.803438 6.586725 5.128928 2.413995 5.082313 7.142087 6.527968 7.622557 2.385619 6.357625 7.535021 0.000000 4.955440 1.267849 2.405340 4.283237 4.767316 3.081954 3.347198 2.560836 4.517488 4.135820 1.481071 3.262434 5.266144 5.117003 5.322027 3.897593 4.311240 5.242282 3.705481 0.000000 2.510399 5.686488 4.784140 4.163945 6.219870 2.160368 3.458701 2.664938 3.933951 1.092483 3.793568 4.696621 3.429087 2.181231 5.368729 2.857759 5.915629 6.204072 4.914752 4.507039 0.000000 4.588664 3.712348 3.527991 4.329764 5.299028 2.790060 2.193306 2.708304 3.470052 4.179534 2.670963 1.094428 4.678504 4.954541 3.924393 3.775594 2.154280 3.441736 4.216045 2.892444 4.891634 0.000000 6.063006 7.395428 7.684856 7.687694 9.610724 3.957128 3.482797 5.438976 2.184485 3.444596 6.316133 4.656783 1.096497 2.169761 2.710273 6.316526 4.899164 4.100458 8.238511 6.242803 4.340103 5.622854 0.000000 4.635292 7.225508 6.952965 6.531428 8.611750 3.449235 3.957182 4.661540 3.451904 2.179920 5.732012 5.390781 2.166796 1.094822 4.656791 5.144641 6.194821 5.893264 7.264415 6.017323 2.498447 6.032095 2.508779 0.000000 7.162372 7.264747 7.937470 8.326386 9.948234 4.680428 3.479839 6.023680 2.182510 4.897213 6.606085 3.927216 2.704669 4.095032 1.096621 7.120188 3.442571 2.167377 8.651652 6.285326 5.970162 5.020798 2.457717 4.798709 0.000000 5.089707 2.219657 1.028437 3.336203 2.645191 4.589076 5.170978 3.320229 6.549858 5.617524 2.061603 4.851848 7.278860 6.889177 7.404850 3.834480 5.958346 7.161680 2.147380 2.460170 5.630289 3.997402 8.335942 7.718541 8.442063 0.000000 6.818848 5.269248 5.847154 6.760051 7.559627 4.705807 3.460246 5.085714 3.938372 5.916201 5.014082 2.161559 5.369942 6.196732 3.430209 6.173961 1.095508 2.189293 6.608459 4.730054 6.845615 2.475780 5.975466 7.272337 4.343678 6.094499 0.000000 7.873999 6.869190 7.719720 8.444142 9.635203 5.420130 3.966068 6.366202 3.458885 6.203423 6.595477 3.441607 4.657562 5.892311 2.166686 7.525996 2.191684 1.095217 8.511160 6.159154 7.279833 4.336775 4.800931 6.815934 2.505881 8.052838 2.516465 0.000000 5.161565 2.080802 3.402931 4.966660 5.766426 2.752970 2.784291 2.805468 3.711071 3.685305 2.214150 2.945558 4.421598 4.420272 4.487032 4.291396 3.879368 4.560299 4.606933 1.106295 4.239033 2.968669 5.327806 5.327830 5.376561 3.560677 4.474860 5.481134 0.000000 4.726473 5.831720 3.272308 2.492171 1.017609 6.191096 7.094739 4.741142 8.494889 6.921927 4.451963 6.914992 9.018608 8.329837 9.510015 3.900838 8.119867 9.356758 2.043785 5.673816 6.557606 5.976031 10.109133 8.982959 10.543617 3.651206 8.240374 10.293363 6.626876 0.000000 5.593548 4.674805 2.613430 3.276385 1.016472 6.253481 6.982901 4.790210 8.423725 7.174812 4.004207 6.611224 9.103049 8.561616 9.322515 4.492466 7.722929 9.027375 2.114624 4.866671 6.962527 5.609008 10.195895 9.314500 10.388391 2.483162 7.728686 9.906871 5.937392 1.762627 0.000000 0.5803049 0.2477031 0.2047622 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= 217 217 217 218 218 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 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= 9102 LenP2D= 30156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.18D-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= 217 217 217 218 218 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -891.385728857822 -891.382591510149 0.003137347673 -891.242776061142 0.139815449008 -889.910991676232 1.331784384909 -889.911132859376 -0.000141183144 -889.378317198012 0.532815661364 -890.406421887057 -1.028104689045 -880.125167914223 10.281253972835 -891.245242055963 -11.120074141740 -891.501316080724 -0.256074024761 -891.713296827526 -0.211980746802 -891.744885768750 -0.031588941224 -891.753847093636 -0.008961324886 -891.755340523193 -0.001493429557 -891.755474853616 -0.000134330423 -891.755491618476 -0.000016764860 -891.755493485876 -0.000001867400 -891.755493824791 -0.000000338915 -891.755493905520 -0.000000080729 -891.755493933179 -0.000000027659 -891.755493936264 -0.000000003085 -891.755493937052 -0.000000000788 -891.755493937113 -0.000000000061 -891.755493937123 -0.000000000010 -891.755493937 24 8.882963656311e+02 -4.966512425842e+03 1.742671633715e+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. 6.01109055e-01 -9.64488832e-01 1.16669627e+00 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 7 7 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 -0.038091462 0.030990912 -0.065750319 0.037019392 -0.029881501 0.061848079 -0.000539980 0.012863714 -0.012931917 0.008381931 0.003375620 0.005671054 -0.010749176 -0.005499107 -0.013409179 0.001643750 0.004634944 0.012789580 0.011682344 0.001998446 0.001524437 -0.004028439 0.010534057 -0.017922044 -0.017126751 -0.003669172 -0.004059240 -0.003779091 -0.006749122 -0.013186937 0.011758275 -0.013522516 0.020369374 0.013342541 -0.004333603 -0.007836822 -0.012171970 0.005408373 0.010256376 0.010643353 -0.006571416 -0.012832025 -0.002744264 -0.009036288 -0.012944639 0.040522229 -0.030710296 0.061227646 -0.010554374 0.006920401 0.010769988 -0.000144182 0.009390907 0.014261405 0.000465850 -0.005252317 0.012624212 -0.021994758 0.034444082 -0.060662246 0.002865161 -0.000592522 -0.000247692 0.002924004 0.001274889 0.001460499 -0.004437685 -0.001126886 -0.000943956 -0.001609168 -0.002194474 -0.002646771 -0.004517524 -0.001112460 -0.001049231 -0.001393613 -0.000881900 0.001226477 0.001805245 0.002493898 0.002930593 -0.003845872 0.001034960 0.002002042 -0.004803576 -0.001439988 -0.001622769 -0.004856210 0.003925119 -0.001089080 0.004334018 -0.006716753 0.010173104 0.065750319 0.017834864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -891.774317053504 -891.774359391834 -0.000042338330 -891.774358959483 0.000000432351 -891.774493114076 -0.000134154593 -891.774488676231 0.000004437845 -891.774493722002 -0.000005045772 -891.774493716296 0.000000005706 -891.774493772226 -0.000000055930 -891.774493774098 -0.000000001871 -891.774493774395 -0.000000000297 -891.774493774419 -0.000000000024 -891.774493774383 0.000000000036 -891.774493774 12 8.875291098527e+02 -4.941911755554e+03 1.730855717247e+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 O V V V V V V V V V V V V V V 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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 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 N 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 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 1.13254 0.85914 0.97608 0.86442 1.26236 1.05127 1.05339 0.40723 0.37281 0.23700 1.13257 0.85912 0.97809 0.87711 1.21415 1.07536 1.06403 0.37165 0.38165 0.27895 1.15905 0.83121 0.82227 0.72608 0.99503 1.10938 1.04168 0.15590 0.35020 0.24610 1.15967 0.83042 0.88026 0.71376 0.98813 0.98640 0.98407 0.09708 0.31666 0.08352 1.15904 0.83138 0.81939 0.72762 0.98251 1.15099 1.02754 0.22577 0.45271 0.23770 1.17430 0.81380 0.74702 0.46185 0.88215 0.82409 0.90618 -0.19238 0.16184 -0.05521 1.17436 0.81371 0.74976 0.49895 0.90720 0.81432 0.87461 -0.15690 0.11905 0.06759 1.17437 0.81375 0.74807 0.54845 0.91402 0.79064 0.87760 -0.04845 0.18150 -0.00575 1.17435 0.81380 0.75398 0.45405 0.91014 0.80955 0.88690 -0.30364 0.13561 -0.02316 1.17441 0.81395 0.75698 0.56919 0.93727 0.77886 0.88705 0.12126 0.19871 0.12520 1.17435 0.81384 0.75795 0.38335 0.81310 0.85045 0.92268 -0.06237 0.12080 0.00183 1.17436 0.81395 0.75122 0.55330 0.94458 0.80720 0.86749 0.17526 0.17724 0.10853 1.17439 0.81397 0.75358 0.57576 0.94342 0.78834 0.87755 0.19398 0.20781 0.12360 1.17439 0.81412 0.75364 0.53393 0.91358 0.79736 0.90161 -0.01773 0.22027 0.16482 1.17438 0.81398 0.75255 0.56343 0.92959 0.80210 0.87943 0.15871 0.20995 0.15127 1.17451 0.81397 0.78512 0.31247 0.85443 0.77399 0.86821 0.14819 0.19755 0.10166 1.17441 0.81412 0.75475 0.53135 0.91128 0.80685 0.88710 -0.03067 0.21781 0.18221 1.17440 0.81414 0.75354 0.54161 0.92130 0.80174 0.88441 0.06110 0.18494 0.11215 1.17441 0.81443 0.78336 0.16500 0.85519 0.81242 0.87038 0.03747 0.18130 0.17279 1.17459 0.81384 0.79470 0.48856 0.93376 0.75557 0.80631 0.16199 0.15175 0.08783 0.51262 0.21841 0.51702 0.23371 0.51537 0.24241 0.51535 0.25076 0.51556 0.24436 0.47663 0.18400 0.51586 0.25325 0.51572 0.25259 0.50923 0.25491 0.48238 0.15873 0.49124 0.18730 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 N N 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 -0.216248 -0.232672 -0.436893 -0.039971 -0.614657 0.276340 0.137342 0.005799 0.388419 -0.362868 0.224001 -0.373133 -0.452395 -0.255989 -0.435394 -0.030091 -0.249208 -0.249324 0.133249 -0.168908 0.268975 0.249264 0.242226 0.233897 0.240073 0.339378 0.230883 0.231688 0.235854 0.358896 0.321465 0.00000 5.15342847e-01 -2.79915500e-01 1.63314491e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3099 -0.7115 4.1510 4.4106 -76.4544 -118.8806 -127.7028 4.1381 13.5744 16.7608 31.2249 -11.2014 -20.0235 4.1381 13.5744 16.7608 110.2418 18.7060 16.5994 -5.0092 28.4325 56.5557 -43.4894 7.3383 -4.9826 3.7735 -3401.6208 -724.1134 -1883.9857 149.0516 271.2171 -46.0886 -11.5532 90.7866 138.7551 -919.4747 -1043.5087 -424.7171 75.3095 -4.6492 -18.6277 0 -891.7744938 5.495E-9 4.165E-5 23.214941,-8.3279482,-14.8869929,3.0765506,10.0922472,12.4612365 C01 [X(C15H11N3O2)] 0.5153428 -0.2799155 1.6331449 @ 0.000037320 0.000016445 -0.000000441 -0.000065281 0.000083750 -0.000041013 0.000009245 -0.000087826 0.000077305 -0.000036331 -0.000012480 -0.000072588 -0.000084749 -0.000002060 -0.000037627 -0.000096502 -0.000004194 -0.000104996 0.000022568 0.000020440 0.000015418 0.000110485 0.000009312 -0.000000967 0.000020797 -0.000002216 0.000017263 0.000075596 0.000008636 0.000060206 -0.000072917 0.000072576 -0.000004644 -0.000007315 -0.000032448 -0.000010605 0.000026330 -0.000010100 -0.000035805 -0.000064266 -0.000014490 0.000004870 -0.000017906 0.000002328 0.000007587 -0.000084103 -0.000036719 0.000046567 0.000023647 0.000012957 -0.000003803 -0.000023272 0.000001649 -0.000010543 0.000119886 0.000060939 0.000070455 0.000098926 -0.000085350 0.000010595 -0.000016069 -0.000003449 0.000003040 0.000016921 0.000001851 0.000001655 -0.000001837 -0.000000749 0.000002542 -0.000004498 -0.000008405 0.000007114 0.000001779 0.000004436 -0.000000522 0.000006574 0.000002142 -0.000024577 0.000002264 0.000002307 -0.000004920 -0.000001770 0.000003072 -0.000005395 -0.000017171 0.000012578 0.000018380 0.000011690 -0.000009927 0.000011330 0.000009959 -0.000005004 0.000004116 254.17939999999987 AuxInfo=1/0/N:18,17,14,15,13,12,10,20,9,7,6,11,8,16,19,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:31O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s3s8;s7;s9;s10s13;s9;s1s4s8;s12;s15s17;s3s4s5;s2s11;s10;s12;s13;s14;s15;s3;s17;s18;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000290406 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 0 1 AuxInfo=1/0/N:18,17,14,15,13,12,10,20,9,7,6,11,8,16,19,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:31O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s3s8;s7;s9;s10s13;s9;s1s4s8;s12;s15s17;s3s4s5;s2s11;s10;s12;s13;s14;s15;s3;s17;s18;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21622.inp" -scrdir="/scratch/" chk=000290406-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 000290406 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 14 14 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 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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| 0.000154 0.000050 0.011884 0.004074 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.246377e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1431.7524161030 222 524 222 69 69 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 0 254.17939999999987 AuxInfo=1/0/N:18,17,14,15,13,12,10,20,9,7,6,11,8,16,19,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:31O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s3s8;s7;s9;s10s13;s9;s1s4s8;s12;s15s17;s3s4s5;s2s11;s10;s12;s13;s14;s15;s3;s17;s18;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.011425 0.000000 4.069335 2.687244 0.000000 2.336426 4.953876 2.390619 0.000000 4.669573 4.841736 2.367437 2.337158 0.000000 2.923890 4.345935 3.806903 3.850082 5.655225 0.000000 4.133661 4.525948 4.535745 4.899880 6.494682 1.454720 0.000000 2.432460 3.687508 2.426469 2.503154 4.177753 1.483573 2.574145 0.000000 5.079750 5.658037 5.942723 6.216093 7.920440 2.500285 1.452346 3.880729 0.000000 2.938659 5.382278 4.808453 4.484424 6.492752 1.407079 2.469954 2.482150 2.841673 0.000000 3.639354 2.391800 1.400738 2.815916 3.653800 2.529542 3.228236 1.391562 4.593654 3.613311 0.000000 4.832333 4.209629 4.361518 5.043666 6.256771 2.547357 1.437426 3.043110 2.474849 3.806570 3.263343 0.000000 5.074689 6.459236 6.602979 6.607940 8.514300 2.860732 2.495246 4.342776 1.432810 2.445637 5.244508 3.788375 0.000000 4.156031 6.350058 6.134974 5.876303 7.897660 2.468958 2.862557 3.807337 2.455878 1.424436 4.856710 4.296456 1.395489 0.000000 6.363267 6.312101 6.901763 7.351275 8.899671 3.812866 2.494180 5.067145 1.435149 4.276607 5.598057 2.830686 2.493368 3.768101 0.000000 1.266537 4.864342 2.810117 1.411385 3.641766 2.594659 3.774896 1.519792 4.979687 3.108430 2.486303 4.226480 5.248055 4.481300 6.204671 0.000000 6.136444 5.066275 5.594175 6.372153 7.451144 3.819254 2.470495 4.439204 2.843130 4.937650 4.562897 1.396649 4.275118 5.126208 2.442097 5.593968 0.000000 6.814906 6.063921 6.764631 7.426054 8.706839 4.324931 2.870950 5.296190 2.463979 5.134907 5.593022 2.455019 3.771287 4.918772 1.394722 6.466066 1.429986 0.000000 3.535993 4.073885 1.387609 1.332681 1.376960 4.282933 5.178888 2.803438 6.586725 5.128928 2.413995 5.082314 7.142087 6.527968 7.622557 2.385619 6.357625 7.535020 0.000000 4.955440 1.267849 2.405340 4.283237 4.767316 3.081954 3.347198 2.560836 4.517488 4.135820 1.481071 3.262434 5.266144 5.117002 5.322027 3.897593 4.311241 5.242282 3.705481 0.000000 2.510399 5.686488 4.784141 4.163945 6.219870 2.160368 3.458702 2.664939 3.933951 1.092483 3.793568 4.696622 3.429087 2.181231 5.368728 2.857758 5.915630 6.204072 4.914752 4.507039 0.000000 4.588663 3.712348 3.527992 4.329764 5.299028 2.790060 2.193306 2.708303 3.470052 4.179534 2.670964 1.094429 4.678504 4.954540 3.924393 3.775593 2.154280 3.441736 4.216045 2.892444 4.891634 0.000000 6.063006 7.395428 7.684857 7.687695 9.610724 3.957128 3.482797 5.438977 2.184486 3.444597 6.316133 4.656783 1.096497 2.169762 2.710272 6.316526 4.899164 4.100458 8.238511 6.242803 4.340103 5.622854 0.000000 4.635293 7.225509 6.952966 6.531428 8.611750 3.449236 3.957183 4.661540 3.451904 2.179921 5.732013 5.390781 2.166796 1.094823 4.656791 5.144641 6.194822 5.893264 7.264415 6.017323 2.498448 6.032095 2.508779 0.000000 7.162371 7.264747 7.937471 8.326386 9.948234 4.680428 3.479839 6.023680 2.182510 4.897213 6.606086 3.927216 2.704668 4.095032 1.096621 7.120187 3.442571 2.167377 8.651652 6.285326 5.970162 5.020798 2.457716 4.798708 0.000000 5.089707 2.219657 1.028437 3.336203 2.645191 4.589077 5.170978 3.320229 6.549858 5.617524 2.061603 4.851849 7.278861 6.889176 7.404850 3.834481 5.958346 7.161680 2.147381 2.460170 5.630289 3.997402 8.335942 7.718541 8.442063 0.000000 6.818847 5.269248 5.847154 6.760050 7.559627 4.705807 3.460245 5.085714 3.938372 5.916201 5.014082 2.161557 5.369941 6.196731 3.430209 6.173960 1.095507 2.189293 6.608458 4.730054 6.845614 2.475780 5.975466 7.272337 4.343679 6.094498 0.000000 7.873999 6.869190 7.719721 8.444142 9.635203 5.420130 3.966068 6.366201 3.458885 6.203424 6.595477 3.441606 4.657562 5.892310 2.166686 7.525996 2.191684 1.095217 8.511159 6.159154 7.279833 4.336775 4.800930 6.815934 2.505882 8.052837 2.516465 0.000000 5.161564 2.080802 3.402932 4.966660 5.766426 2.752970 2.784291 2.805468 3.711070 3.685305 2.214151 2.945558 4.421598 4.420272 4.487032 4.291396 3.879368 4.560299 4.606933 1.106295 4.239033 2.968669 5.327806 5.327830 5.376560 3.560677 4.474860 5.481133 0.000000 4.726473 5.831720 3.272308 2.492172 1.017609 6.191096 7.094739 4.741142 8.494889 6.921928 4.451962 6.914993 9.018608 8.329837 9.510014 3.900839 8.119867 9.356758 2.043785 5.673816 6.557607 5.976031 10.109134 8.982959 10.543618 3.651206 8.240374 10.293363 6.626876 0.000000 5.593548 4.674806 2.613430 3.276385 1.016472 6.253482 6.982901 4.790210 8.423726 7.174812 4.004207 6.611225 9.103050 8.561615 9.322515 4.492466 7.722930 9.027375 2.114624 4.866671 6.962527 5.609009 10.195896 9.314501 10.388392 2.483163 7.728686 9.906872 5.937392 1.762626 0.000000 C15H11N3O2 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 0 254.17939999999987 AuxInfo=1/0/N:18,17,14,15,13,12,10,20,9,7,6,11,8,16,19,5,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:31O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s6;s7;s6;s3s8;s7;s9;s10s13;s9;s1s4s8;s12;s15s17;s3s4s5;s2s11;s10;s12;s13;s14;s15;s3;s17;s18;s20;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5803048 0.2477031 0.2047622 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= 9102 LenP2D= 30156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.18D-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= 217 217 217 217 218 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -891.411117197400 -891.407234255028 0.003882942372 -891.267209696899 0.140024558129 -889.769150841094 1.498058855806 -889.769287161453 -0.000136320359 -889.232845998866 0.536441162587 -890.149524000825 -0.916678001960 -877.373994638482 12.775529362343 -888.718587885912 -11.344593247430 -891.676959885921 -2.958372000008 -891.543057425321 0.133902460599 -891.664700935908 -0.121643510587 -891.746840789659 -0.082139853751 -891.772776758429 -0.025935968771 -891.774177618840 -0.001400860411 -891.774439695068 -0.000262076228 -891.774469439982 -0.000029744914 -891.774480135132 -0.000010695150 -891.774481440476 -0.000001305344 -891.774481588082 -0.000000147606 -891.774481652104 -0.000000064021 -891.774481667865 -0.000000015762 -891.774481670499 -0.000000002633 -891.774481670879 -0.000000000381 -891.774481670892 -0.000000000013 -891.774481670925 -0.000000000033 -891.774481671 26 8.875291987039e+02 -4.941912050474e+03 1.730855953996e+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=311921873. 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= 1.10D-14 1.04D-09 XBig12= 9.23D+02 1.37D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.10D-14 1.04D-09 XBig12= 3.20D+02 2.10D+00. 93 vectors produced by pass 2 Test12= 1.10D-14 1.04D-09 XBig12= 1.51D+00 1.09D-01. 93 vectors produced by pass 3 Test12= 1.10D-14 1.04D-09 XBig12= 1.06D-03 2.31D-03. 79 vectors produced by pass 4 Test12= 1.10D-14 1.04D-09 XBig12= 3.20D-07 4.72D-05. 16 vectors produced by pass 5 Test12= 1.10D-14 1.04D-09 XBig12= 3.24D-11 4.68D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.04D-09 XBig12= 6.59D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 470 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.074 15.570 216.232 2.817 12.405 118.685 522.505 92.802 602.393 -8.017 4.369 231.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2504.300S 2018-04-12T11:18:38.000+02:00 -18.79287 -18.73084 -14.07568 -14.04724 -13.99613 -10.04554 -10.01068 -10.00129 -9.98655 -9.95301 -9.93251 -9.93230 -9.92600 -9.91561 -9.91542 -9.91458 -9.91442 -9.91417 -9.91315 -9.91284 -0.98530 -0.95865 -0.93078 -0.86726 -0.82367 -0.80718 -0.76456 -0.74617 -0.70559 -0.68018 -0.66909 -0.63625 -0.61976 -0.57727 -0.57184 -0.56361 -0.55672 -0.53269 -0.50039 -0.48997 -0.47923 -0.46314 -0.46130 -0.44895 -0.43961 -0.43182 -0.40765 -0.40303 -0.39160 -0.38621 -0.37927 -0.37529 -0.36140 -0.35781 -0.34826 -0.34535 -0.33222 -0.31554 -0.30561 -0.30141 -0.29770 -0.26858 -0.24273 -0.23684 -0.23253 -0.22870 -0.22050 -0.19785 -0.19671 -0.13391 -0.08229 -0.05127 -0.04834 -0.02492 -0.01385 0.02365 0.03959 0.06151 0.06884 0.07778 0.09690 0.10373 0.10628 0.11871 0.12087 0.12267 0.13032 0.14008 0.14674 0.14842 0.16138 0.16707 0.17746 0.19478 0.20107 0.21111 0.21348 0.21596 0.21958 0.23088 0.24521 0.24744 0.25874 0.26560 0.27098 0.27614 0.28460 0.28794 0.29869 0.30299 0.30755 0.31880 0.32411 0.33136 0.33395 0.34219 0.34531 0.35750 0.35923 0.36141 0.36762 0.37381 0.37552 0.38179 0.38949 0.39388 0.39719 0.40688 0.41004 0.41974 0.42306 0.42888 0.43464 0.43595 0.45412 0.46050 0.46228 0.47552 0.48465 0.50167 0.50908 0.51021 0.52777 0.53539 0.54218 0.55447 0.57055 0.57656 0.58004 0.59655 0.60827 0.62639 0.63486 0.64667 0.65734 0.67889 0.69650 0.70530 0.71644 0.72015 0.73404 0.75161 0.75956 0.77364 0.78344 0.79456 0.80853 0.83557 0.85586 0.86180 0.88854 0.90203 0.90611 0.91560 0.93339 0.94539 0.95930 0.97113 0.98875 0.99289 1.00249 1.01378 1.03799 1.07906 1.08512 1.11862 1.13084 1.16146 1.17740 1.18712 1.21043 1.23997 1.25133 1.28208 1.29973 1.33493 1.40950 1.45154 1.46005 1.48568 1.68624 1.72729 22.25401 22.38780 22.46480 22.48510 22.51289 22.55038 22.56578 22.58272 22.61698 22.66759 22.69038 22.72168 22.73086 22.76166 22.78661 31.41564 31.47365 31.52888 41.50618 41.57620 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 N N 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 -0.216250 -0.232659 -0.436969 -0.040011 -0.614649 0.276275 0.137559 0.005604 0.388343 -0.362808 0.224125 -0.373276 -0.452389 -0.255997 -0.435420 -0.030035 -0.249193 -0.249306 0.133360 -0.168927 0.268979 0.249287 0.242232 0.233900 0.240085 0.339380 0.230867 0.231678 0.235854 0.358897 0.321464 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 N N C C C C C C C C C C C C C C C -0.216250 -0.232659 -0.097589 -0.040011 0.065713 0.276275 0.137559 0.005604 0.388343 -0.093829 0.224125 -0.123989 -0.210158 -0.022097 -0.195335 -0.030035 -0.018326 -0.017628 0.133360 0.066927 0.00000 -4.82465602e-01 -1.62647807e+00 3.64688787e-01 2.75073816e+02 1.55695858e+01 2.16231962e+02 2.81695781e+00 1.24048803e+01 1.18684954e+02 -7.0029 -0.0010 -0.0007 -0.0004 6.1021 7.5592 36.9443 41.9180 60.1700 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 36.8903 41.9001 60.1596 92.2335 142.8741 151.0512 176.2382 181.2798 188.5389 232.5131 261.2639 281.7661 334.1798 338.3763 360.3874 396.2733 419.0391 450.4860 470.9992 504.4089 511.6742 527.6765 540.2244 553.0423 565.1927 589.5190 614.2767 645.8661 675.4982 701.2943 713.4104 732.5440 746.4450 765.5673 780.3922 785.0650 800.7931 813.6581 872.6948 907.3355 918.8510 946.7979 962.4443 973.0367 985.2098 993.4052 995.0686 1028.8043 1058.4314 1074.0955 1109.1221 1154.4557 1175.7230 1187.0356 1201.0734 1236.7891 1255.8652 1271.1398 1286.7966 1346.6915 1359.1165 1395.9357 1402.6406 1409.8045 1439.4931 1450.9580 1467.3193 1513.0278 1552.8221 1557.7126 1576.1617 1586.6490 1591.3924 1600.5296 1628.2172 1635.9697 3026.5679 3123.6590 3127.2408 3134.4354 3151.0597 3153.9375 3166.0372 3182.1888 3444.7431 3551.0792 3703.3473 6.1194 7.2558 5.1778 8.1825 5.8126 5.7392 4.2962 6.4233 6.1865 3.7038 4.1921 4.5825 1.3009 3.5753 4.0194 7.3088 3.5121 4.5061 3.2969 6.0595 7.3092 5.2348 1.1601 4.6650 5.2442 6.6345 5.2713 3.8409 6.0983 6.8578 1.2510 3.0217 1.5272 7.7720 2.1156 5.4015 4.3238 1.7661 1.5858 2.9989 1.8965 1.7319 1.4281 2.7790 1.3906 1.3559 5.0967 2.5292 2.4435 2.6084 2.5985 1.3886 1.1014 2.6418 1.6944 1.9076 1.6915 1.9711 2.4052 1.3400 2.8418 3.9565 2.2994 5.9073 2.5175 2.7623 5.1119 3.8114 7.5292 6.6808 3.6790 3.9351 3.4972 4.6064 6.3914 2.2242 1.0905 1.0866 1.0876 1.0881 1.0941 1.0945 1.1002 1.0957 1.0772 1.0453 1.1054 0.0049 0.0075 0.0110 0.0410 0.0699 0.0772 0.0786 0.1244 0.1296 0.1180 0.1686 0.2144 0.0856 0.2412 0.3076 0.6762 0.3633 0.5388 0.4309 0.9084 1.1275 0.8588 0.1995 0.8407 0.9870 1.3585 1.1719 0.9440 1.6395 1.9872 0.3751 0.9554 0.5014 2.6838 0.7591 1.9614 1.6336 0.6889 0.7116 1.4546 0.9434 0.9147 0.7794 1.5502 0.7952 0.7884 2.9734 1.5772 1.6128 1.7730 1.8834 1.0904 0.8970 2.1932 1.4402 1.7192 1.5718 1.8764 2.3465 1.4318 3.0928 4.5425 2.6654 6.9176 3.0736 3.4264 6.4845 5.1408 10.6965 9.5511 5.3850 5.8367 5.2183 6.9524 9.9833 3.5074 5.8853 6.2465 6.2667 6.2986 6.4007 6.4146 6.4977 6.5372 7.5314 7.7662 8.9322 5.9847 1.1873 1.3654 4.1423 1.2194 1.5884 3.4216 11.0379 14.2751 3.9756 7.4619 2.9827 59.3568 29.4631 2.9662 2.6846 3.5809 1.0228 1.8521 5.2049 4.8970 4.2272 216.5787 9.0504 3.5366 14.2868 2.9735 1.0297 3.0774 5.7613 105.6953 17.3295 5.0828 8.3472 60.0007 0.9054 6.4217 48.6887 4.0811 26.6271 3.2313 2.8287 1.0765 0.5423 1.1669 0.8576 12.4392 7.3930 53.4818 16.9694 1.7155 2.0975 2.1370 39.3202 8.6435 6.4940 20.3996 34.2763 21.1191 36.1998 9.4561 10.3301 2.3851 1.2704 0.9059 44.8748 179.9548 15.8747 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