Gaussian 09 GINC-KIMIK2027 CBGUSER 000254394 EM64L-G09RevD.01 14-Feb-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 281.65499999999986 0 1 AuxInfo=1/0/N:19,20,14,15,17,18,10,11,12,13,21,7,8,9,5,6,16,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.2,21.2/rA:31ClN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;s2;;;s2s5;s5;s6;s5;s7;s7;s8;s8;s10;s11;s1s3s9;s12;s13;s14s15;s17s18;s4s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28750.inp" -scrdir="/scratch/" chk=000254394.chk nprocshared=4 mem=7GB #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 000254394 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 35 14 14 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 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 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 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 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 16 3 6 16 21 6 7 9 8 10 11 12 13 16 21 14 22 15 23 17 24 18 25 19 26 19 27 20 28 20 29 30 31 1.6984 1.2903 1.3741 1.3741 1.1555 1.4176 1.4784 1.4092 1.4813 1.4025 1.4025 1.4023 1.4023 1.414 1.4296 1.3975 1.089 1.3975 1.089 1.3976 1.0886 1.3976 1.0886 1.3988 1.0897 1.3988 1.0897 1.3988 1.0893 1.3988 1.0893 1.0896 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 6 6 7 2 2 5 5 5 10 6 6 12 5 5 16 7 7 14 7 7 15 8 8 17 8 8 18 10 10 19 11 11 19 1 1 3 12 12 20 13 13 20 14 14 15 17 17 18 2 3 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 6 16 7 9 9 5 8 8 10 11 11 12 13 13 16 21 21 14 22 22 15 23 23 17 24 24 18 25 25 19 26 26 19 27 27 3 9 9 20 28 28 20 29 29 15 30 30 18 31 31 121.8289 120.8228 121.445 117.3903 121.1647 120.8986 116.8398 122.2616 119.7791 119.7804 120.4405 119.7159 119.7156 120.5684 117.7179 121.67 120.6121 119.5581 120.2728 120.1691 119.5581 120.2728 120.1691 119.4731 120.2547 120.2706 119.4731 120.2547 120.2706 120.1834 119.8142 120.0023 120.1834 119.8142 120.0023 118.0824 120.576 121.3416 120.1992 119.8011 119.9994 120.1993 119.8011 119.9993 120.0764 119.9618 119.9618 120.0851 119.9573 119.9573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 4 4 21 21 9 9 10 10 -1 -2 179.9005 estimate D2E/DX2|estimate D2E/DX2 180.0412 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 6 3 3 2 2 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 5 5 11 11 5 5 10 10 6 6 13 13 6 6 12 12 5 5 21 21 7 7 22 22 7 7 23 23 8 8 24 24 8 8 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 3 6 6 16 16 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 16 5 8 1 9 2 8 2 8 10 11 10 11 16 21 16 21 12 13 12 13 14 22 14 22 15 23 15 23 17 24 17 24 18 25 18 25 1 3 1 3 19 26 19 26 19 27 19 27 20 28 20 28 20 29 20 29 15 30 15 30 14 30 14 30 18 31 18 31 17 31 17 31 -0.0058 0.0011 -179.9981 179.9957 0.0089 179.9995 -0.0013 0.0006 179.9998 -89.9594 90.0478 90.0395 -89.9533 0.0022 -179.9953 -179.9967 0.0058 -89.9393 89.9405 90.0615 -90.0587 -179.9165 0.03 0.0763 -179.9772 179.9171 -0.0293 -0.0757 179.9779 -179.6545 0.8053 0.4668 -179.0735 179.6546 -0.8046 -0.4666 179.0741 -179.9934 -0.0069 0.0042 179.9907 -0.0261 179.8653 -179.9726 -0.0813 0.0249 -179.8658 179.9714 0.0806 -0.1449 -179.9361 179.3953 -0.3959 0.1446 179.9363 -179.3961 0.3956 -0.0243 179.8861 -179.9154 -0.005 0.0248 -179.8856 179.9154 0.005 -0.1733 -179.9485 179.6175 -0.1577 0.1735 179.9486 -179.6178 0.1574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 168 186 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= 11325 NPrTT= 58440 LenC2= 10096 LenP2D= 33214. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.88D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00626 0.00770 0.01652 0.01741 0.01779 0.01858 0.01941 0.01963 0.02010 0.02060 0.02068 0.02080 0.02091 0.02097 0.02104 0.02105 0.02107 0.02109 0.02110 0.02113 0.02113 0.02114 0.02125 0.02259 0.02267 0.02643 0.03472 0.07297 0.07820 0.13913 0.15736 0.15923 0.15977 0.15997 0.15999 0.16000 0.16000 0.16003 0.16009 0.16032 0.17529 0.21799 0.21959 0.21997 0.22007 0.22455 0.23289 0.23826 0.24153 0.24791 0.24897 0.25380 0.25965 0.27846 0.31262 0.34648 0.34813 0.34830 0.34849 0.34859 0.34876 0.34890 0.34907 0.34941 0.34949 0.35041 0.35769 0.36901 0.40844 0.41132 0.41625 0.41669 0.41685 0.43091 0.44341 0.44914 0.45354 0.45430 0.45686 0.45741 0.45854 0.46040 0.46801 0.47909 0.51694 0.54799 1.15047 RFO step: Lambda=-2.35147609D-07. 1 2 3 0.00149513 0.00000105 0.00000000 0.00000059 0.00000016 0.00000016 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 3.41180 2.59069 2.61442 2.54788 2.25900 2.72276 2.81763 2.69682 2.81678 2.68634 2.68342 2.68664 2.68617 2.69574 2.71504 2.66371 2.06935 2.66682 2.07029 2.66413 2.06733 2.66513 2.06746 2.67400 2.06943 2.67127 2.06923 2.67351 2.06980 2.67281 2.06984 2.06990 2.07038 2.10484 2.07295 2.15014 2.02892 2.10219 2.13260 1.97462 2.17590 2.09093 2.11246 2.07943 2.07582 2.12874 2.07679 2.05125 2.13419 2.09639 2.09984 2.08962 2.09369 2.10106 2.09534 2.08665 2.10306 2.07281 2.10724 2.10032 2.09924 2.08351 2.09883 2.08776 2.09659 2.09749 2.08742 2.09826 2.02063 2.09285 2.16920 2.09764 2.08932 2.09621 2.10026 2.08695 2.09597 2.08960 2.09685 2.09674 2.08807 2.09814 2.09696 3.16347 3.13374 0.03028 0.07092 -3.05898 3.08110 -0.09485 2.96894 -0.18573 -0.10586 3.02266 -0.91061 2.26005 2.16150 -0.95103 0.04397 3.12957 -3.03279 0.05281 -0.59527 2.48071 2.55836 -0.64885 -3.10939 0.02382 0.00369 3.13690 3.12227 -0.03689 0.00956 3.13358 3.10058 -0.02819 0.02262 -3.10615 -3.08892 0.03581 -0.01298 3.11176 -3.12208 0.05521 0.07424 -3.03166 -0.01252 3.12906 3.13747 -0.00413 -0.01402 3.13430 -3.13813 0.01019 -0.01427 3.13275 3.11425 -0.02192 -0.00503 3.13236 -3.12992 0.00748 0.00809 -3.13698 -3.13349 0.00462 0.00516 -3.13295 3.13998 0.00187 -0.00397 -3.13876 3.13218 -0.00262 0.01360 -3.13479 -3.12377 0.01102 0.00001 0.00002 -0.00007 0.00006 0.00001 0.00007 -0.00005 0.00009 -0.00003 0.00006 0.00002 -0.00007 0.00001 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00005 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00007 0.00006 0.00006 -0.00013 0.00007 0.00004 0.00000 -0.00004 -0.00003 -0.00003 0.00006 0.00001 0.00004 -0.00006 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 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-0.00004 0.00009 0.00011 0.00034 -0.00006 -0.00024 -0.00015 -0.00041 -0.00017 -0.00043 0.00033 0.00034 0.00034 0.00036 0.00004 0.00002 0.00002 0.00000 0.00019 0.00019 0.00043 0.00043 0.00004 0.00000 0.00002 -0.00001 -0.00003 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00004 -0.00002 0.00017 0.00000 0.00018 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00011 0.00015 -0.00020 0.00012 0.00004 0.00023 -0.00016 0.00027 -0.00004 0.00020 0.00007 -0.00019 0.00001 -0.00002 -0.00001 -0.00005 -0.00002 0.00000 -0.00001 0.00014 0.00003 0.00000 0.00006 0.00006 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00011 0.00000 0.00001 0.00002 0.00001 -0.00017 -0.00013 -0.00031 0.00042 0.00028 -0.00037 0.00009 0.00008 0.00011 -0.00019 -0.00001 -0.00031 0.00027 0.00005 0.00017 -0.00031 0.00010 0.00003 -0.00013 0.00010 0.00010 -0.00021 -0.00015 0.00020 -0.00004 -0.00011 -0.00019 0.00030 0.00001 -0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00013 -0.00004 0.00019 -0.00004 0.00004 0.00000 -0.00010 0.00012 -0.00003 -0.00005 0.00002 0.00003 0.00013 -0.00007 -0.00006 0.00023 -0.00004 -0.00016 -0.00017 -0.00005 0.00019 0.00062 -0.00030 -0.00044 0.00006 -0.00007 0.00199 0.00187 0.00158 0.00146 0.00034 -0.00169 0.00072 -0.00131 -0.00078 -0.00152 -0.00066 -0.00140 0.00020 -0.00014 0.00032 -0.00001 -0.00003 -0.00041 -0.00015 -0.00053 -0.00044 -0.00036 0.00030 0.00038 0.00055 0.00058 -0.00020 -0.00018 -0.00028 -0.00072 0.00169 0.00125 -0.00026 -0.00019 0.00008 0.00015 -0.00009 -0.00014 0.00029 0.00024 -0.00025 -0.00018 -0.00032 -0.00025 0.00004 -0.00015 0.00002 -0.00016 0.00001 0.00014 -0.00006 0.00007 0.00016 0.00003 0.00021 0.00008 0.00009 0.00016 0.00001 0.00008 0.00002 -0.00005 0.00020 0.00013 0.00012 0.00016 -0.00022 0.00013 0.00004 0.00024 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0.00169 0.00143 -0.00028 -0.00020 0.00009 0.00017 -0.00009 -0.00014 0.00030 0.00025 -0.00026 -0.00019 -0.00033 -0.00025 0.00005 -0.00012 -0.00002 -0.00019 0.00003 0.00016 -0.00006 0.00007 0.00016 0.00002 0.00021 0.00008 0.00009 0.00015 0.00002 0.00008 0.00001 -0.00005 0.00019 0.00013 3.41192 2.59085 2.61419 2.54801 2.25904 2.72301 2.81748 2.69709 2.81672 2.68655 2.68349 2.68644 2.68617 2.69572 2.71503 2.66366 2.06933 2.66682 2.07027 2.66428 2.06736 2.66513 2.06753 2.67406 2.06943 2.67128 2.06923 2.67350 2.06981 2.67293 2.06984 2.06991 2.07040 2.10484 2.07276 2.14996 2.02859 2.10266 2.13290 1.97426 2.17595 2.09098 2.11261 2.07923 2.07583 2.12840 2.07708 2.05129 2.13437 2.09607 2.09995 2.08965 2.09356 2.10117 2.09544 2.08643 2.10290 2.07301 2.10720 2.10020 2.09905 2.08382 2.09884 2.08775 2.09659 2.09751 2.08738 2.09827 2.02048 2.09281 2.16939 2.09760 2.08937 2.09621 2.10015 2.08708 2.09595 2.08955 2.09687 2.09677 2.08820 2.09807 2.09690 3.16369 3.13366 0.03021 0.07086 -3.05869 3.08123 -0.09447 2.96849 -0.18658 -0.10597 3.02215 -0.90829 2.26227 2.16342 -0.94921 0.04435 3.12790 -3.03205 0.05150 -0.59586 2.47938 2.55813 -0.64982 -3.10915 0.02369 0.00403 3.13687 3.12222 -0.03733 0.00940 3.13303 3.10015 -0.02855 0.02294 -3.10576 -3.08838 0.03643 -0.01319 3.11162 -3.12238 0.05465 0.07593 -3.03023 -0.01280 3.12886 3.13756 -0.00396 -0.01411 3.13416 -3.13784 0.01044 -0.01453 3.13256 3.11392 -0.02217 -0.00498 3.13224 -3.12993 0.00729 0.00812 -3.13682 -3.13355 0.00470 0.00532 -3.13293 3.14019 0.00194 -0.00388 -3.13861 3.13220 -0.00254 0.01361 -3.13483 -3.12359 0.01115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000026 0.004774 0.001495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.981689e-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 2 3 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 16 3 6 16 21 6 7 9 8 10 11 12 13 16 21 14 22 15 23 17 24 18 25 19 26 19 27 20 28 20 29 30 31 1.8054 1.3709 1.3835 1.3483 1.1954 1.4408 1.491 1.4271 1.4906 1.4216 1.42 1.4217 1.4215 1.4265 1.4367 1.4096 1.0951 1.4112 1.0955 1.4098 1.094 1.4103 1.0941 1.415 1.0951 1.4136 1.095 1.4148 1.0953 1.4144 1.0953 1.0953 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 2 6 6 7 2 2 5 5 5 10 6 6 12 5 5 16 7 7 14 7 7 15 8 8 17 8 8 18 10 10 19 11 11 19 1 1 3 12 12 20 13 13 20 14 14 15 17 17 18 2 3 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 6 16 7 9 9 5 8 8 10 11 11 12 13 13 16 21 21 14 22 22 15 23 23 17 24 24 18 25 25 19 26 26 19 27 27 3 9 9 20 28 28 20 29 29 15 30 30 18 31 31 120.5984 118.7713 123.1937 116.2485 120.4465 122.189 113.1374 124.6699 119.8014 121.0352 119.1428 118.9359 121.968 118.9914 117.528 122.2799 120.1143 120.3122 119.7263 119.9597 120.3819 120.054 119.5565 120.4966 118.7635 120.7358 120.3392 120.2777 119.3761 120.2539 119.6201 120.126 120.1773 119.6004 120.2212 115.7733 119.9116 124.2861 120.1861 119.7094 120.1038 120.3358 119.5734 120.0904 119.7251 120.1404 120.1342 119.6377 120.2144 120.1468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 4 21 9 10 -1 181.2533 -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 6 3 3 2 2 7 7 9 9 6 6 9 9 6 6 7 7 2 2 5 5 5 5 11 11 5 5 10 10 6 6 13 13 6 6 12 12 5 5 21 21 7 7 22 22 7 7 23 23 8 8 24 24 8 8 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 3 6 6 16 16 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 16 5 8 1 9 2 8 2 8 10 11 10 11 16 21 16 21 12 13 12 13 14 22 14 22 15 23 15 23 17 24 17 24 18 25 18 25 1 3 1 3 19 26 19 26 19 27 19 27 20 28 20 28 20 29 20 29 15 30 15 30 14 30 14 30 18 31 18 31 17 31 17 1.7347 4.0632 -175.2668 176.5338 -5.4348 170.1078 -10.6414 -6.0653 173.1856 -52.1739 129.4916 123.8446 -54.49 2.5194 179.311 -173.766 3.0255 -34.1065 142.1341 146.583 -37.1764 -178.1548 1.3649 0.2113 179.731 178.8932 -2.1136 0.5478 179.5411 177.6502 -1.6154 1.2962 -177.9693 -176.982 2.052 -0.7434 178.2906 -178.882 3.1632 4.2538 -173.7011 -0.7174 179.282 179.7639 -0.2366 -0.8036 179.5821 -179.8018 0.5838 -0.8175 179.4932 178.4334 -1.2559 -0.2884 179.4713 -179.3311 0.4286 0.4635 -179.7357 -179.5359 0.2648 0.2957 -179.505 179.9077 0.1069 -0.2275 -179.8379 179.4606 -0.1499 0.7793 -179.61 -178.9791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 281.65499999999986 AuxInfo=1/0/N:19,20,14,15,17,18,10,11,12,13,21,7,8,9,5,6,16,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.2,21.2/rA:31ClN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;s2;;;s2s5;s5;s6;s5;s7;s7;s8;s8;s10;s11;s1s3s9;s12;s13;s14s15;s17s18;s4s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.850916 0.000000 2.640070 1.290279 0.000000 3.675912 5.356012 4.839723 0.000000 3.993456 2.428616 2.785109 3.533948 0.000000 4.416040 1.374096 2.328740 4.862658 1.417565 0.000000 5.222299 3.785877 4.262919 3.651744 1.478355 2.526175 0.000000 5.891501 2.433186 3.641893 6.065981 2.538793 1.481300 2.979502 0.000000 2.706887 2.772439 2.430744 2.585103 1.409216 2.415248 2.515485 3.798587 0.000000 5.967386 4.615395 5.106545 4.091129 2.492419 3.381766 1.402519 3.607749 3.372282 0.000000 5.966592 4.615906 5.106599 4.089432 2.492433 3.382453 1.402516 3.609061 3.371643 2.434605 0.000000 6.696369 3.287143 4.464867 6.780244 3.395015 2.493963 3.612631 1.402251 4.632669 3.714314 4.442725 0.000000 6.696320 3.287149 4.464851 6.780143 3.394990 2.493959 3.612605 1.402252 4.632648 4.441389 3.715871 2.435696 0.000000 7.228991 5.935640 6.471120 4.845370 3.772357 4.639616 2.419444 4.612627 4.628690 1.397468 2.802482 4.605929 5.207507 0.000000 7.228342 5.936033 6.471162 4.843951 3.772366 4.640111 2.419442 4.613642 4.628229 2.802481 1.397467 5.208628 4.607178 2.423795 0.000000 1.698440 2.317269 1.374069 3.522781 2.416355 2.719037 3.788624 4.197077 1.413968 4.622150 4.621764 5.040586 5.040603 5.946581 5.946284 0.000000 8.071475 4.536478 5.770949 8.017771 4.652499 3.773866 4.617447 2.418281 5.958836 4.605050 5.208066 1.397600 2.803062 5.184655 5.724660 6.403691 0.000000 8.071434 4.536482 5.770936 8.017687 4.652481 3.773863 4.617428 2.418281 5.958819 5.206494 4.606798 2.803062 1.397600 5.723251 5.186197 6.403704 2.423895 0.000000 7.783153 6.496213 7.055204 5.180805 4.271008 5.155111 2.792653 5.041236 5.142922 2.423909 2.423909 5.279966 5.279961 1.398841 1.398841 6.508403 5.714953 5.714951 0.000000 8.677676 5.046961 6.323991 8.568996 5.167353 4.272475 5.044522 2.791183 6.521225 5.276792 5.278544 2.424214 2.424213 5.712206 5.713806 6.986226 1.398838 1.398837 5.919052 0.000000 3.014855 4.200929 3.733557 1.155497 2.478938 3.746263 2.925246 5.015184 1.429607 3.562978 3.561631 5.776763 5.776691 4.573680 4.572641 2.470180 7.055453 7.055395 5.002592 7.614082 0.000000 5.776964 4.485472 4.916151 4.284452 2.707488 3.427511 2.166272 3.746696 3.420597 1.088954 3.421625 3.584954 4.835093 2.160622 3.891435 4.489721 4.577203 5.605893 3.411342 5.496932 3.706184 0.000000 5.775504 4.486410 4.916252 4.281566 2.707512 3.428721 2.166271 3.748947 3.419476 3.421626 1.088955 4.837271 3.587841 3.891436 2.160623 4.489012 5.608488 4.580345 3.411342 5.499928 3.703878 4.321727 0.000000 6.415034 3.347263 4.350911 6.568296 3.441729 2.707297 3.757867 2.165571 4.499766 3.595387 4.843108 1.088631 3.421802 4.589521 5.616562 4.853711 2.161551 3.891648 5.510390 3.411940 5.591316 3.151031 5.349685 0.000000 6.414942 3.347277 4.350884 6.568105 3.441680 2.707291 3.757816 2.165573 4.499723 4.842042 3.596728 3.421804 1.088633 5.615662 4.590570 4.853742 3.891651 2.161553 5.510372 3.411942 5.591178 5.347988 3.153791 4.320579 0.000000 7.936822 6.701638 7.230695 5.508520 4.647746 5.450447 3.407628 5.361538 5.439425 2.157444 3.892163 5.104308 6.045905 1.089684 3.411038 6.712984 5.572487 6.442110 2.160687 6.224704 5.325912 2.486509 4.981118 4.939690 6.559283 0.000000 7.935772 6.702258 7.230763 5.506302 4.647760 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2.820454 4.175813 7.374916 3.794991 2.508727 4.374242 1.421710 4.915310 4.244189 5.576546 0.000000 6.901027 3.641577 4.832287 6.542933 3.156230 2.546748 3.130660 1.421458 4.504173 3.283372 3.876638 2.449648 0.000000 7.570601 5.838255 6.514830 5.413047 3.816020 4.534205 2.455683 4.443912 4.841776 1.409577 2.824606 5.360371 4.116850 0.000000 7.117576 6.218739 6.630026 4.361302 3.827376 4.933882 2.456622 5.175168 4.492008 2.826152 1.411220 6.460037 4.594217 2.446235 0.000000 1.805447 2.340223 1.348281 3.558370 2.439953 2.724351 3.816050 4.202670 1.426523 4.798966 4.530748 4.999665 5.131876 6.099813 5.896286 0.000000 8.125080 4.189712 5.552408 8.609116 5.007295 3.809747 5.333428 2.458277 6.225454 5.013450 6.430321 1.409798 2.826395 5.886127 7.122506 6.382821 0.000000 8.261351 4.777674 6.058382 7.911159 4.544098 3.833878 4.377146 2.456585 5.907039 4.239195 5.033389 2.823081 1.410327 4.791644 5.494544 6.485455 2.445633 0.000000 7.907163 6.603288 7.166630 5.254371 4.330754 5.266729 2.840029 5.273208 5.192977 2.449297 2.448527 6.373137 4.702940 1.415019 1.413576 6.569192 6.888447 5.390570 0.000000 8.807413 5.004932 6.367148 8.849234 5.315440 4.332045 5.338962 2.842707 6.648235 5.014459 6.206321 2.448430 2.450408 5.637433 6.708160 7.025558 1.414760 1.414392 6.457309 0.000000 3.066407 4.247471 3.740036 1.195409 2.508150 3.781876 2.951529 5.093998 1.436737 4.063016 3.055867 6.235542 5.546833 4.978251 4.207764 2.481087 7.499923 6.940138 5.044687 7.808724 0.000000 6.387818 4.090242 4.871838 5.312296 2.727343 2.973649 2.182595 2.964424 3.857520 1.095053 3.443252 3.622616 3.328393 2.174335 3.921204 4.774207 4.417605 4.187176 3.440765 4.663429 4.511093 0.000000 5.377094 4.994254 5.142749 3.136522 2.757433 3.952604 2.185146 4.624871 3.008493 3.446161 1.095548 6.029684 4.310793 3.920119 2.171877 4.293601 6.948095 5.526372 3.437714 6.740192 2.774442 4.353333 0.000000 6.367524 2.522395 3.754555 7.440479 4.023646 2.691767 4.835760 2.171380 4.915293 4.730494 6.128235 1.093983 3.435548 5.947193 7.104872 4.743575 2.181926 3.916740 7.032605 3.444202 6.279964 3.973837 6.539704 0.000000 6.703346 3.994060 4.983364 5.929742 2.915337 2.780963 2.642377 2.187619 4.189131 3.106332 3.037075 3.446002 1.094052 3.812531 3.746458 5.016304 3.920285 2.167892 4.090775 3.436492 5.034560 3.499820 3.384075 4.344408 0.000000 8.407278 6.490404 7.237330 6.338506 4.689118 5.237516 3.445072 4.980459 5.738160 2.170713 3.919661 5.667635 4.693065 1.095094 3.440148 6.921662 6.031384 5.137661 2.181052 5.789981 5.916564 2.497689 5.015187 6.229514 4.574709 0.000000 7.671735 7.088666 7.419503 4.682512 4.704183 5.842193 3.445287 6.104850 5.207641 3.921131 2.171894 7.428450 5.419557 3.440932 1.094992 6.600018 8.056630 6.260225 2.180686 7.547017 4.736600 5.016184 2.492522 8.100886 4.472116 4.348808 0.000000 8.796673 4.845626 6.162709 9.513753 5.933324 4.679715 6.321266 3.447801 7.083568 5.915604 7.472570 2.172038 3.921679 6.768579 8.155483 7.111577 1.095291 3.439964 7.847239 2.180743 8.389675 5.203844 8.004131 2.511848 5.015556 6.801135 9.109609 0.000000 9.018653 5.730703 6.957509 8.368679 5.229610 4.714564 4.845120 3.445694 6.581354 4.722458 5.233830 3.918313 2.171064 5.009559 5.480363 7.274215 3.439913 1.095313 5.379340 2.180286 7.485362 4.857986 5.704927 5.011842 2.487594 5.346174 6.107266 4.347958 0.000000 8.942201 7.683481 8.260223 6.098856 5.426055 6.339101 3.935373 6.253692 6.261046 3.441403 3.441097 7.295159 5.584541 2.181414 2.180046 7.647815 7.687711 6.099060 1.095345 7.148979 6.017403 4.344757 4.341210 7.989254 4.981419 2.514649 2.514620 8.616178 5.947152 0.000000 9.895492 6.067067 7.432841 9.896885 6.391609 5.427564 6.328583 3.938301 7.736055 5.915725 7.126921 3.441560 3.442609 6.379388 7.503620 8.117541 2.182185 2.181129 7.164235 1.095600 8.875767 5.570749 7.680879 4.351788 4.338865 6.415354 8.296232 2.515471 2.513795 7.746002 0.000000 0.3781793 0.2390911 0.1561513 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= 228 229 229 229 231 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 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= 11325 NPrTT= 58440 LenC2= 10032 LenP2D= 32826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.41D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1276.58149464922 -1276.57402782549 0.007466823734 -1276.74017533422 -0.166147508739 -1276.29312123842 0.447054095809 -1276.81220700013 -0.519085761711 -1276.85027786145 -0.038070861319 -1276.85221290300 -0.001935041555 -1276.85252271852 -0.000309815513 -1276.85253863958 -0.000015921061 -1276.85254244597 -0.000003806397 -1276.85253852682 0.000003919151 -1276.85253921578 -0.000000688957 -1276.85253892829 0.000000287491 -1276.85253981267 -0.000000884386 -1276.85253984167 -0.000000028997 -1276.85253984388 -0.000000002211 -1276.85253984468 -0.000000000802 -1276.85253984472 -0.000000000033 -1276.85253984477 -0.000000000056 -1276.85253984 19 1.272545116808e+03 -6.208134514127e+03 2.050070747587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.73731698e+00 1.19061701e+00 -1.84060493e-04 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 17 7 7 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 0.043867884 -0.013660925 0.000004040 -0.061935793 -0.003785150 -0.000003687 0.067852263 -0.012423438 -0.000002772 0.058335895 0.067432510 0.000022020 -0.009202890 -0.000789074 -0.000002231 0.006244496 0.006322351 -0.000008561 0.003327580 -0.006246494 0.000001050 0.010542986 -0.001488097 0.000001241 0.008645835 -0.001963308 0.000002506 0.000702771 -0.001334715 -0.005703246 0.000717294 -0.001331205 0.005704180 0.001765723 -0.000072115 -0.004145975 0.001767596 -0.000071999 0.004147947 -0.001852689 0.004577177 -0.009226564 -0.001846002 0.004583189 0.009227663 -0.044412327 0.006953151 0.000012236 -0.005149907 0.000076797 -0.009485482 -0.005154025 0.000076804 0.009484608 -0.004133974 0.010107149 0.000000844 -0.010501332 0.000919818 -0.000001691 -0.055466431 -0.060422918 -0.000024420 0.001170014 -0.002302023 -0.003655587 0.001173705 -0.002300576 0.003655393 0.002552092 -0.000321522 -0.003830084 0.002550657 -0.000321424 0.003829056 -0.000690859 0.001744842 -0.003345567 -0.000687309 0.001745861 0.003344759 -0.002152369 0.000109446 -0.003616692 -0.002152984 0.000108673 0.003615547 -0.001463181 0.003718182 0.000000121 -0.004414719 0.000359035 -0.000000651 0.067852263 0.017597744 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1276.87705742324 -1276.87708875905 -0.000031335810 -1276.87708824283 0.000000516220 -1276.87708889591 -0.000000653076 -1276.87708893084 -0.000000034927 -1276.87708893890 -0.000000008059 -1276.87708893930 -0.000000000398 -1276.87708893933 -0.000000000034 -1276.87708893936 -0.000000000025 -1276.87708894 9 1.271425722150e+03 -6.161936916148e+03 2.027671423335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476701. IVT= 191400 IEndB= 191400 NGot= 939524096 MDV= 534873236 LenX= 534873236 LenY= 534816151 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.730311 -14.068065 -14.066117 -14.043480 -10.029117 -10.001341 -9.988172 -9.986177 -9.976646 -9.951435 -9.940223 -9.934312 -9.933980 -9.931741 -9.930515 -9.930462 -9.926156 -9.924903 -9.923148 -9.921956 -9.921404 -9.209103 -7.035308 -7.021314 -7.020143 -0.974167 -0.865373 -0.836684 -0.823812 -0.798778 -0.785769 -0.760317 -0.713523 -0.702360 -0.698002 -0.691289 -0.658678 -0.621415 -0.576149 -0.573320 -0.564738 -0.554171 -0.530924 -0.509254 -0.493023 -0.478032 -0.452264 -0.439419 -0.433659 -0.425323 -0.420166 -0.412907 -0.402100 -0.398574 -0.395586 -0.389480 -0.363001 -0.354273 -0.348534 -0.336752 -0.331535 -0.329990 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5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 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H 1S|2S 0.74386 1.22397 0.97524 1.00926 1.10189 0.90680 1.78233 1.80248 1.80203 0.22878 0.22688 0.22741 0.66442 0.92481 0.91351 0.55076 0.92534 0.94434 1.16011 0.82981 0.91696 0.83200 0.91171 1.04978 0.84591 0.06548 0.20572 0.26922 1.16004 0.82994 0.91389 0.79016 0.86547 1.11337 0.85627 -0.03032 0.23341 0.25550 1.16049 0.82955 0.95781 0.78195 0.93369 0.93747 0.81675 0.18071 0.17698 0.21121 1.17439 0.81367 0.75631 0.47639 0.90404 0.92504 0.75054 -0.09265 -0.13971 0.21042 1.17441 0.81368 0.76234 0.49062 0.93362 0.86078 0.76832 -0.03002 0.06129 0.25478 1.17432 0.81381 0.74704 0.48890 0.84150 0.87073 0.90011 0.12459 -0.11488 -0.15164 1.17433 0.81385 0.75126 0.45500 0.88232 0.85559 0.87175 -0.12701 0.06076 -0.07203 1.17429 0.81389 0.75203 0.39377 0.91416 0.88622 0.82844 -0.09695 -0.15764 0.19673 1.17440 0.81394 0.75364 0.56357 0.79518 0.91349 0.89817 0.17991 0.07924 0.20154 1.17439 0.81397 0.75277 0.56097 0.81272 0.90359 0.89456 0.21984 0.08584 0.17145 1.17440 0.81398 0.75511 0.56410 0.93026 0.81455 0.86109 0.05332 0.18600 0.21064 1.17439 0.81394 0.75389 0.56124 0.92603 0.82068 0.86249 0.05412 0.19678 0.20045 1.17441 0.81413 0.75600 0.52701 0.80683 0.90038 0.89851 0.21576 0.03034 0.09611 1.17441 0.81414 0.75565 0.53114 0.80060 0.90160 0.90343 0.16061 0.06224 0.12310 1.17443 0.81383 0.74713 0.72541 0.80956 0.89688 0.82651 -0.01573 0.19355 0.23100 1.17441 0.81413 0.75467 0.53402 0.92053 0.82354 0.86245 0.01918 0.18902 0.14123 1.17441 0.81413 0.75506 0.52506 0.91894 0.82249 0.86567 0.02658 0.18326 0.14509 1.17443 0.81414 0.75707 0.54638 0.79673 0.92307 0.87750 0.17859 0.15159 0.01514 1.17444 0.81414 0.75717 0.54350 0.94358 0.80800 0.84443 0.14289 0.13880 0.06888 1.17455 0.81356 0.78017 0.33496 0.86551 0.86833 0.80454 0.19062 0.19304 0.20588 0.51472 0.22813 0.51460 0.22715 0.51166 0.21744 0.51624 0.22914 0.51486 0.24897 0.51476 0.24724 0.51521 0.25092 0.51539 0.25154 0.51484 0.24765 0.51527 0.25050 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 Cl N N 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 0.045879 -0.086708 0.012268 0.013392 0.221557 -0.089813 0.305521 0.334187 0.295045 -0.373073 -0.390094 -0.363454 -0.364007 -0.219501 -0.226919 -0.402567 -0.233197 -0.230684 -0.234649 -0.235815 -0.231144 0.257154 0.258253 0.270902 0.254616 0.236169 0.238006 0.233864 0.233072 0.237513 0.234228 0.00000 -2.16287615e+00 1.33143492e+00 1.41113941e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4975 3.3842 0.3587 6.4656 -133.0241 -132.8331 -119.9779 -3.0162 2.1164 1.6903 -4.4124 -4.2214 8.6338 -3.0162 2.1164 1.6903 -203.7891 129.1194 6.5561 -74.4895 -27.0824 -14.1395 -30.3920 19.0099 10.5501 -16.6860 -5053.1814 -3186.3369 -558.1472 58.0918 -214.6949 72.1790 -250.9324 -157.6760 -252.6242 -1480.3856 -940.4555 -587.4832 -84.1182 8.2471 52.6764 0 -1276.8770889 8.105E-9 4.609E-5 -3.2805211,-3.1385171,6.4190382,-2.2424638,1.573514,1.256726 C01 [X(C17H10Cl1N3)] -2.1628761 1.3314349 0.1411139 @ 0.000007411 -0.000001926 0.000001353 -0.000107868 0.000048341 0.000006643 0.000001798 -0.000078884 -0.000001509 0.000013376 0.000004159 0.000004872 -0.000055088 0.000180407 0.000028246 0.000041681 -0.000055304 -0.000017417 0.000043286 -0.000131604 -0.000008983 -0.000075731 -0.000055044 -0.000110160 0.000048728 -0.000094124 0.000126210 -0.000066384 0.000056377 -0.000006954 0.000021916 0.000025478 -0.000021559 0.000138750 0.000022285 0.000045851 -0.000008930 0.000007124 0.000049459 0.000001758 -0.000034220 -0.000029490 0.000000069 -0.000005721 0.000009350 0.000019605 0.000120935 -0.000032512 -0.000066421 -0.000002950 0.000008063 0.000016778 0.000025868 0.000027470 0.000002871 0.000017258 0.000010879 0.000022918 -0.000030302 -0.000028327 0.000011200 -0.000007891 -0.000071125 -0.000001240 0.000012341 0.000003321 -0.000014196 0.000015078 0.000009749 -0.000006555 -0.000016238 -0.000002332 0.000029173 -0.000003931 -0.000004663 -0.000002783 -0.000001876 -0.000002317 -0.000000661 -0.000001806 -0.000002611 -0.000001621 0.000001362 0.000003155 -0.000007310 -0.000010758 0.000001950 -0.000003763 0.000000526 -0.000002420 -0.000002766 -0.000004959 0.000005806 281.65499999999986 AuxInfo=1/0/N:19,20,14,15,17,18,10,11,12,13,21,7,8,9,5,6,16,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.2,21.2/rA:31ClN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;s2;;;s2s5;s5;s6;s5;s7;s7;s8;s8;s10;s11;s1s3s9;s12;s13;s14s15;s17s18;s4s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000254394 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C17H10ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.65499999999986 0 1 AuxInfo=1/0/N:19,20,14,15,17,18,10,11,12,13,21,7,8,9,5,6,16,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.2,21.2/rA:31ClN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;s2;;;s2s5;s5;s6;s5;s7;s7;s8;s8;s10;s11;s1s3s9;s12;s13;s14s15;s17s18;s4s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29853.inp" -scrdir="/scratch/" chk=000254394-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000254394 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 35 14 14 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 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 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 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| 0.000191 0.000054 0.051952 0.015460 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.527946e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1585.9626352120 238 556 238 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 281.65499999999986 AuxInfo=1/0/N:19,20,14,15,17,18,10,11,12,13,21,7,8,9,5,6,16,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.2,21.2/rA:31ClN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;s2;;;s2s5;s5;s6;s5;s7;s7;s8;s8;s10;s11;s1s3s9;s12;s13;s14s15;s17s18;s4s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.973605 0.000000 2.682234 1.370933 0.000000 3.698114 5.440294 4.867148 0.000000 4.114549 2.472611 2.850406 3.611340 0.000000 4.527599 1.383488 2.392567 4.946699 1.440825 0.000000 5.335224 3.843280 4.334926 3.729034 1.491026 2.579033 0.000000 5.999041 2.399267 3.688922 6.205012 2.596377 1.490577 3.113567 0.000000 2.804145 2.814084 2.453523 2.631974 1.427095 2.435434 2.533032 3.844852 0.000000 6.359764 4.444446 5.125925 4.748513 2.520079 3.173231 1.421550 3.273099 3.640905 0.000000 5.803537 4.934609 5.268678 3.485046 2.534315 3.724507 1.420006 4.220434 3.152095 2.450162 0.000000 6.735156 2.820454 4.175814 7.374916 3.794991 2.508728 4.374242 1.421710 4.915310 4.244190 5.576547 0.000000 6.901027 3.641577 4.832287 6.542933 3.156230 2.546748 3.130659 1.421458 4.504173 3.283372 3.876638 2.449649 0.000000 7.570601 5.838255 6.514830 5.413047 3.816020 4.534205 2.455683 4.443913 4.841777 1.409577 2.824607 5.360371 4.116850 0.000000 7.117575 6.218739 6.630026 4.361302 3.827376 4.933883 2.456622 5.175168 4.492008 2.826151 1.411220 6.460037 4.594217 2.446235 0.000000 1.805448 2.340222 1.348280 3.558370 2.439953 2.724350 3.816050 4.202670 1.426522 4.798966 4.530748 4.999665 5.131876 6.099813 5.896286 0.000000 8.125081 4.189713 5.552409 8.609116 5.007296 3.809748 5.333428 2.458277 6.225455 5.013451 6.430322 1.409798 2.826396 5.886128 7.122507 6.382821 0.000000 8.261351 4.777674 6.058382 7.911159 4.544098 3.833879 4.377147 2.456584 5.907040 4.239195 5.033389 2.823081 1.410328 4.791644 5.494545 6.485455 2.445633 0.000000 7.907163 6.603288 7.166630 5.254371 4.330754 5.266730 2.840030 5.273208 5.192978 2.449297 2.448528 6.373138 4.702940 1.415019 1.413576 6.569192 6.888447 5.390570 0.000000 8.807413 5.004933 6.367148 8.849234 5.315440 4.332045 5.338962 2.842706 6.648235 5.014459 6.206321 2.448430 2.450408 5.637433 6.708161 7.025558 1.414760 1.414392 6.457309 0.000000 3.066406 4.247471 3.740036 1.195409 2.508151 3.781876 2.951530 5.093999 1.436737 4.063016 3.055867 6.235543 5.546834 4.978251 4.207764 2.481087 7.499924 6.940139 5.044688 7.808724 0.000000 6.387818 4.090242 4.871839 5.312296 2.727343 2.973650 2.182595 2.964425 3.857520 1.095054 3.443253 3.622616 3.328394 2.174335 3.921204 4.774206 4.417606 4.187177 3.440765 4.663429 4.511093 0.000000 5.377094 4.994254 5.142749 3.136522 2.757433 3.952604 2.185146 4.624872 3.008494 3.446161 1.095547 6.029685 4.310793 3.920120 2.171878 4.293601 6.948096 5.526372 3.437714 6.740192 2.774443 4.353334 0.000000 6.367524 2.522395 3.754555 7.440479 4.023645 2.691767 4.835760 2.171380 4.915293 4.730493 6.128235 1.093983 3.435548 5.947193 7.104872 4.743574 2.181926 3.916741 7.032605 3.444202 6.279964 3.973836 6.539704 0.000000 6.703346 3.994061 4.983364 5.929741 2.915337 2.780964 2.642377 2.187619 4.189132 3.106333 3.037075 3.446003 1.094052 3.812531 3.746458 5.016304 3.920286 2.167893 4.090775 3.436492 5.034560 3.499820 3.384075 4.344408 0.000000 8.407277 6.490404 7.237330 6.338506 4.689118 5.237516 3.445072 4.980459 5.738160 2.170713 3.919661 5.667636 4.693065 1.095094 3.440148 6.921661 6.031384 5.137661 2.181051 5.789980 5.916564 2.497689 5.015187 6.229513 4.574709 0.000000 7.671734 7.088665 7.419502 4.682512 4.704183 5.842193 3.445288 6.104851 5.207641 3.921131 2.171893 7.428451 5.419557 3.440932 1.094992 6.600017 8.056631 6.260225 2.180687 7.547017 4.736600 5.016184 2.492522 8.100886 4.472116 4.348809 0.000000 8.796673 4.845627 6.162710 9.513752 5.933323 4.679715 6.321265 3.447800 7.083568 5.915604 7.472570 2.172037 3.921679 6.768578 8.155483 7.111576 1.095290 3.439963 7.847239 2.180742 8.389675 5.203844 8.004131 2.511848 5.015556 6.801134 9.109608 0.000000 9.018653 5.730703 6.957509 8.368678 5.229609 4.714564 4.845120 3.445694 6.581354 4.722458 5.233830 3.918313 2.171064 5.009559 5.480364 7.274214 3.439914 1.095313 5.379340 2.180287 7.485362 4.857987 5.704927 5.011842 2.487594 5.346175 6.107266 4.347958 0.000000 8.942200 7.683481 8.260223 6.098856 5.426055 6.339101 3.935373 6.253692 6.261046 3.441403 3.441097 7.295159 5.584540 2.181414 2.180046 7.647814 7.687711 6.099060 1.095344 7.148978 6.017403 4.344757 4.341209 7.989253 4.981418 2.514650 2.514621 8.616178 5.947152 0.000000 9.895492 6.067067 7.432842 9.896885 6.391609 5.427565 6.328583 3.938301 7.736055 5.915726 7.126922 3.441561 3.442609 6.379389 7.503621 8.117541 2.182186 2.181129 7.164235 1.095600 8.875768 5.570750 7.680879 4.351789 4.338866 6.415354 8.296233 2.515470 2.513796 7.746002 0.000000 C17H10ClN3 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 0 281.65499999999986 AuxInfo=1/0/N:19,20,14,15,17,18,10,11,12,13,21,7,8,9,5,6,16,1,4,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,19.1,20.2,21.2/rA:31ClN2N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;s2;;;s2s5;s5;s6;s5;s7;s7;s8;s8;s10;s11;s1s3s9;s12;s13;s14s15;s17s18;s4s9;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3781792 0.2390911 0.1561513 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 58440 LenC2= 10032 LenP2D= 32826. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.41D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 230 230 230 230 230 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1276.62955011918 -1275.85083276436 0.778717354822 -1276.56467459429 -0.713841829934 -1276.77340333066 -0.208728736371 -1276.84164880384 -0.068245473171 -1276.87378364602 -0.032134842187 -1276.87639857065 -0.002614924627 -1276.87691302197 -0.000514451319 -1276.87700777661 -0.000094754640 -1276.87701635213 -0.000008575518 -1276.87701920151 -0.000002849389 -1276.87711361482 -0.000094413309 -1276.87711340894 0.000000205882 -1276.87711386048 -0.000000451541 -1276.87711418458 -0.000000324094 -1276.87711423417 -0.000000049593 -1276.87711423707 -0.000000002899 -1276.87711423744 -0.000000000370 -1276.87711423755 -0.000000000116 -1276.87711423756 -0.000000000004 -1276.87711424 20 1.271425456309e+03 -6.161936261593e+03 2.027671055834e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477089. IVT= 191788 IEndB= 191788 NGot= 939524096 MDV= 534872848 LenX= 534872848 LenY= 534815763 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= 28441 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411294702. 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= 28441 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= 1.27D-14 1.04D-09 XBig12= 7.76D+02 1.30D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.27D-14 1.04D-09 XBig12= 3.34D+02 2.90D+00. 93 vectors produced by pass 2 Test12= 1.27D-14 1.04D-09 XBig12= 1.59D+00 1.71D-01. 93 vectors produced by pass 3 Test12= 1.27D-14 1.04D-09 XBig12= 2.22D-03 3.56D-03. 82 vectors produced by pass 4 Test12= 1.27D-14 1.04D-09 XBig12= 6.16D-07 6.08D-05. 22 vectors produced by pass 5 Test12= 1.27D-14 1.04D-09 XBig12= 7.12D-11 7.85D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.04D-09 XBig12= 8.99D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 479 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.447 -2.178 240.246 9.350 -20.443 121.178 582.427 -7.113 521.576 33.563 -72.970 240.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2875.200S 2018-02-14T09:50:41.000+01:00 -100.73031 -14.06807 -14.06612 -14.04348 -10.02912 -10.00134 -9.98817 -9.98617 -9.97664 -9.95143 -9.94023 -9.93432 -9.93399 -9.93175 -9.93053 -9.93047 -9.92617 -9.92491 -9.92316 -9.92197 -9.92142 -9.20910 -7.03531 -7.02131 -7.02014 -0.97417 -0.86537 -0.83668 -0.82381 -0.79878 -0.78577 -0.76032 -0.71352 -0.70236 -0.69800 -0.69129 -0.65868 -0.62142 -0.57615 -0.57332 -0.56474 -0.55417 -0.53093 -0.50926 -0.49303 -0.47803 -0.45227 -0.43942 -0.43366 -0.42532 -0.42017 -0.41291 -0.40210 -0.39857 -0.39559 -0.38948 -0.36300 -0.35428 -0.34854 -0.33676 -0.33154 -0.32999 -0.32603 -0.32470 -0.32294 -0.31693 -0.30201 -0.29477 -0.28216 -0.27465 -0.25562 -0.25078 -0.24147 -0.23060 -0.21695 -0.13639 -0.10996 -0.06524 -0.06362 -0.05423 -0.04998 -0.04162 -0.03275 -0.00838 0.05946 0.07120 0.07595 0.08047 0.08412 0.09713 0.11292 0.11733 0.12128 0.12306 0.12523 0.13205 0.13633 0.14306 0.14816 0.16293 0.17847 0.18635 0.18997 0.19653 0.20085 0.20310 0.21183 0.22590 0.22737 0.23868 0.24768 0.25287 0.26067 0.26479 0.27142 0.27809 0.28711 0.29094 0.29314 0.30523 0.30980 0.32224 0.32459 0.33069 0.33403 0.33817 0.34388 0.34851 0.35103 0.35684 0.36164 0.36711 0.37117 0.37581 0.38484 0.38815 0.39183 0.39285 0.40418 0.40933 0.41449 0.42622 0.43092 0.43136 0.43679 0.43918 0.45371 0.45937 0.46968 0.47171 0.48435 0.49617 0.51193 0.53428 0.53588 0.53902 0.55745 0.55839 0.56814 0.57078 0.58612 0.59835 0.60738 0.60885 0.62110 0.62409 0.63712 0.65073 0.65371 0.65689 0.66571 0.67534 0.67937 0.70319 0.70942 0.72239 0.75081 0.78770 0.80935 0.81438 0.84380 0.84453 0.86015 0.87364 0.89844 0.90517 0.92137 0.93454 0.94267 0.95431 0.96458 0.98459 1.01964 1.04933 1.05159 1.07305 1.08782 1.10928 1.12827 1.15033 1.16550 1.17413 1.18770 1.21065 1.25133 1.26193 1.32962 1.33861 1.36043 1.37495 1.47299 1.48412 1.49803 5.85915 5.88539 5.90442 8.82508 22.22611 22.39882 22.42560 22.52193 22.53024 22.54097 22.54822 22.58680 22.59574 22.62355 22.64558 22.65561 22.66831 22.68634 22.72837 22.75339 22.76275 31.42975 31.47071 31.52500 217.73120 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 Cl N N 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 0.045872 -0.086770 0.012283 0.013347 0.221512 -0.089756 0.305502 0.334086 0.294984 -0.373091 -0.390023 -0.363443 -0.363976 -0.219437 -0.226938 -0.402624 -0.233174 -0.230591 -0.234670 -0.235809 -0.231070 0.257222 0.258234 0.270876 0.254646 0.236158 0.237996 0.233856 0.233024 0.237531 0.234243 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl N N N C C C C C C C C C C C C C C C C C 0.045872 -0.086770 0.012283 0.013347 0.221512 -0.089756 0.305502 0.334086 0.294984 -0.115869 -0.131789 -0.092567 -0.109330 0.016721 0.011058 -0.402624 0.000682 0.002434 0.002861 -0.001567 -0.231070 0.00000 2.30034404e+00 1.08504340e+00 -4.76536543e-02 2.99447082e+02 -2.17805460e+00 2.40246484e+02 9.35027793e+00 -2.04430875e+01 1.21177597e+02 -0.0025 -0.0015 -0.0006 4.0714 4.4030 6.1014 36.9638 44.4116 54.5755 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 36.9329 44.4099 54.5580 61.6218 71.6014 100.6797 124.8783 143.2844 182.9501 220.4390 240.0799 256.3270 267.4718 299.6582 351.4290 384.5168 401.4021 405.8942 415.0480 467.4281 483.1921 519.3796 527.1836 581.4845 613.4695 613.9907 621.3850 640.7146 651.9707 677.5272 699.5160 704.2146 753.6371 767.1899 795.0009 799.7894 852.4681 857.0274 873.0795 931.3194 932.8449 980.8562 982.2296 988.5183 989.6299 1000.6707 1001.9894 1006.9846 1021.6722 1037.6547 1051.4135 1085.1502 1088.5672 1133.4094 1158.2225 1175.7312 1177.7384 1194.7308 1197.2202 1222.8169 1293.3496 1319.0654 1324.9431 1364.3534 1373.3407 1380.6209 1429.1805 1433.1831 1458.8368 1468.1528 1488.2378 1492.5795 1583.3257 1584.0902 1608.3353 1610.5529 2182.9160 3131.2301 3132.9124 3137.5778 3142.3576 3148.1957 3155.1151 3158.5964 3165.3080 3172.2205 3174.4778 7.3006 4.8797 8.6901 4.6980 4.4694 6.2037 7.0561 13.3232 6.2194 6.3203 6.0998 9.6755 6.7035 7.6477 6.6522 10.1232 2.8990 2.8571 8.5810 8.8857 4.7130 6.3366 6.0405 8.5223 6.5518 6.7995 7.8392 7.4308 7.8264 7.4581 1.7595 1.8238 2.3336 2.2097 4.1982 5.9910 1.2488 1.2429 7.7472 1.3884 1.4151 1.4774 1.4151 5.5662 5.0418 1.3465 1.4365 4.6167 3.2947 2.3395 3.4184 1.6681 1.6566 7.1305 6.1226 1.0541 1.0538 1.1324 1.1172 6.4276 4.5387 1.3986 1.4275 5.0119 6.3476 8.3233 2.5286 2.5678 4.2057 4.6691 2.9382 3.1016 5.8851 5.9984 5.9922 6.0417 12.6353 1.0852 1.0853 1.0881 1.0888 1.0925 1.0933 1.0968 1.0963 1.1018 1.1002 0.0059 0.0057 0.0152 0.0105 0.0135 0.0370 0.0648 0.1612 0.1226 0.1810 0.2071 0.3746 0.2826 0.4046 0.4840 0.8819 0.2752 0.2773 0.8709 1.1439 0.6483 1.0071 0.9891 1.6978 1.4528 1.5103 1.7834 1.7973 1.9600 2.0171 0.5073 0.5329 0.7809 0.7663 1.5633 2.2579 0.5347 0.5379 3.4794 0.7095 0.7255 0.8374 0.8044 3.2046 2.9093 0.7944 0.8497 2.7582 2.0263 1.4842 2.2265 1.1573 1.1566 5.3969 4.8392 0.8585 0.8612 0.9523 0.9435 5.6627 4.4731 1.4338 1.4764 5.4968 7.0537 9.3475 3.0430 3.1076 5.2735 5.9297 3.8343 4.0712 8.6925 8.8684 9.1325 9.2333 35.4741 6.2691 6.2763 6.3110 6.3342 6.3795 6.4125 6.4473 6.4715 6.5324 6.5321 0.0212 0.3014 0.9713 0.2113 0.4223 0.2820 3.3053 2.6314 1.5637 0.3816 2.1414 1.9069 1.2122 1.1441 1.0973 1.2415 0.2369 1.2698 3.4569 4.4651 0.8414 13.5387 9.0663 0.9919 0.9471 7.4845 8.0456 27.5747 5.0087 1.8865 53.1299 61.7489 15.7890 54.6121 3.2590 22.1906 2.0528 1.4659 18.1092 0.4201 3.7515 0.9412 0.3826 2.8958 2.6315 0.1698 0.1003 0.6731 10.3160 12.5283 29.8821 2.6233 9.3049 4.8437 70.5184 0.0284 0.0211 12.6920 1.6872 72.2579 84.7403 2.4071 14.5520 77.9569 1.2226 0.6572 6.4528 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