Gaussian 09 GINC-KIMIK2063 CBGUSER 000138522 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.20939999999985 0 1 AuxInfo=1/0/N:21,19,20,17,18,15,16,13,14,11,12,9,10,8,5,6,3,4,7,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s19s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13976.inp" -scrdir="/scratch/" chk=000138522.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138522 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 7 3 4 8 5 9 6 10 7 11 7 12 13 14 15 22 16 23 17 24 18 25 19 26 20 27 17 28 18 29 30 31 21 32 21 33 34 1.2246 1.4406 1.4406 1.4104 1.4053 1.4104 1.4053 1.4104 1.4754 1.403 1.4755 1.403 1.395 1.395 1.3979 1.0869 1.398 1.0869 1.3913 1.0868 1.3914 1.0867 1.3949 1.0871 1.3949 1.087 1.3893 1.0863 1.3892 1.0863 1.0858 1.0858 1.3948 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 1 1 5 2 2 13 3 3 15 4 4 16 5 5 17 6 6 18 8 8 19 8 8 20 9 9 17 10 10 18 11 11 15 12 12 16 13 13 21 14 14 21 19 19 20 2 2 2 3 3 3 4 4 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 21 21 21 4 8 8 5 9 9 6 10 10 7 11 11 7 12 12 5 6 6 13 14 14 15 22 22 16 23 23 17 24 24 18 25 25 19 26 26 20 27 27 17 28 28 18 29 29 15 30 30 16 31 31 21 32 32 21 33 33 20 34 34 120.2853 119.8516 119.8631 120.6713 122.1213 117.2074 120.6784 122.1268 117.1948 119.8277 121.3863 118.7859 119.8175 121.3939 118.7887 120.6412 120.6389 118.7198 120.0114 119.9944 119.9942 121.4599 121.5858 116.9543 121.4667 121.5777 116.9556 120.0698 121.3432 118.587 120.067 121.3363 118.5967 120.0069 120.6896 119.3035 119.9948 120.6922 119.313 120.159 119.8521 119.989 120.1555 119.8457 119.9988 119.7176 120.1316 120.1508 119.7221 120.1297 120.1482 119.9938 120.0061 120.0001 120.0039 119.9991 119.997 120.0064 119.995 119.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 7 7 2 2 14 14 2 2 13 13 3 3 22 22 4 4 23 23 5 5 24 24 6 6 25 25 8 8 26 26 8 8 27 27 9 9 28 28 10 10 29 29 13 13 32 32 14 14 33 33 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 16 16 16 16 19 19 19 19 20 20 20 20 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 5 9 5 9 6 10 6 10 13 14 13 14 7 11 7 11 15 22 15 22 7 12 7 12 16 23 16 23 1 6 1 6 17 24 17 24 1 5 1 5 18 25 18 25 19 26 19 26 20 27 20 27 17 28 17 28 18 29 18 29 15 30 15 30 16 31 16 31 21 32 21 32 21 33 21 33 11 30 11 30 12 31 12 31 20 34 20 34 19 34 19 34 0.0232 -179.9581 179.9488 -0.0325 0.0198 179.9917 -179.9058 0.0661 89.9918 -89.985 -90.0823 89.9409 -0.0451 179.9865 179.9371 -0.0314 -179.9964 0.0002 0.0217 -179.9817 -0.0387 179.9528 179.988 -0.0205 -179.9665 0.037 0.0063 -179.9902 -179.912 0.0256 0.0573 179.9948 0.0188 -179.9966 -179.95 0.0346 179.954 0.0164 -0.0378 -179.9753 0.0056 -179.9907 179.9972 0.0008 -179.9673 0.0254 0.0095 -179.9978 179.9721 -0.0137 -0.0047 -179.9905 0.0007 179.9931 -179.996 -0.0036 0.0229 179.9979 -179.9804 -0.0054 0.0047 179.9959 -179.9803 0.0109 0.0241 179.9969 -179.9794 -0.0066 -0.0095 -179.9973 179.9977 0.0099 0.0 -179.9979 179.986 -0.0119 -0.0142 179.9946 179.9933 0.0022 -0.0381 179.9891 179.9869 0.0141 0.0047 -179.996 179.9925 -0.0082 0.0 -179.9993 179.9979 -0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10504 LenP2D= 34633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.42D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01091 0.01133 0.01250 0.01539 0.01554 0.01608 0.01719 0.01753 0.01823 0.01847 0.01972 0.02030 0.02031 0.02070 0.02071 0.02126 0.02126 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02170 0.02170 0.02184 0.02185 0.02217 0.02218 0.12998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16051 0.16195 0.21990 0.22000 0.22000 0.22074 0.22599 0.22684 0.23034 0.24476 0.24564 0.25000 0.25000 0.25000 0.25000 0.25119 0.25964 0.32126 0.34344 0.35147 0.35157 0.35173 0.35189 0.35212 0.35247 0.35253 0.35269 0.35273 0.35290 0.35303 0.35340 0.35414 0.38102 0.38190 0.40163 0.40185 0.41263 0.41561 0.42243 0.42321 0.42687 0.44118 0.44755 0.45595 0.45649 0.46099 0.46337 0.46465 0.46485 0.46504 0.46647 0.47059 0.48942 0.84824 RFO step: Lambda=-1.98876965D-06. 1 2 0.00047882 0.00000027 0.00000011 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 2.41564 2.67074 2.67073 2.75009 2.70720 2.69507 2.70721 2.69507 2.79988 2.68504 2.79988 2.68503 2.67123 2.67124 2.65307 2.06545 2.65306 2.06545 2.64947 2.06993 2.64946 2.06993 2.67083 2.06963 2.67082 2.06964 2.68638 2.07108 2.68638 2.07108 2.06852 2.06852 2.67384 2.06985 2.67385 2.06985 2.07006 2.11865 2.08226 2.08227 2.09665 2.10566 2.08088 2.09664 2.10567 2.08087 2.11933 2.08291 2.08094 2.11933 2.08291 2.08094 2.13371 2.13371 2.01576 2.09000 2.08999 2.10320 2.09666 2.09456 2.09197 2.09666 2.09457 2.09196 2.11657 2.03713 2.12948 2.11657 2.03714 2.12948 2.08839 2.08317 2.11163 2.08839 2.08317 2.11163 2.11107 2.07829 2.09382 2.11108 2.07829 2.09382 2.07829 2.10470 2.10019 2.07828 2.10471 2.10020 2.09653 2.08958 2.09708 2.09653 2.08959 2.09707 2.09335 2.09492 2.09492 -0.00005 -3.14156 3.14147 -0.00004 0.00006 -3.14157 -3.14146 0.00010 1.57051 -1.57108 -1.57115 1.57044 -0.00001 -3.14158 3.14150 -0.00006 3.14157 0.00000 0.00006 -3.14151 -0.00002 3.14157 -3.14157 0.00002 -3.14158 0.00001 -0.00003 3.14157 -3.14159 0.00006 -0.00002 -3.14156 0.00002 3.14158 -3.14154 0.00002 -3.14158 -0.00004 0.00002 3.14156 0.00000 -3.14158 3.14158 0.00000 -3.14157 0.00000 0.00002 -3.14159 3.14158 0.00000 -0.00001 -3.14159 -0.00001 -3.14159 3.14156 -0.00002 0.00003 -3.14157 -3.14157 0.00002 0.00002 -3.14158 -3.14154 0.00004 0.00000 -3.14158 3.14158 0.00000 -0.00002 3.14158 -3.14159 0.00001 0.00000 -3.14158 3.14158 -0.00001 -0.00003 3.14158 3.14155 -0.00003 -0.00002 3.14157 3.14159 -0.00002 0.00001 3.14159 3.14159 -0.00001 0.00000 -3.14158 3.14159 0.00000 0.00038 0.00027 0.00027 0.00001 -0.00018 0.00014 -0.00018 0.00014 -0.00008 0.00014 -0.00008 0.00014 -0.00009 -0.00009 -0.00009 -0.00001 -0.00009 -0.00001 -0.00011 -0.00010 -0.00011 -0.00010 0.00002 -0.00007 0.00002 -0.00007 0.00001 -0.00006 0.00001 -0.00006 0.00000 0.00000 -0.00007 -0.00004 -0.00007 -0.00004 -0.00003 -0.00006 0.00003 0.00003 0.00003 0.00006 -0.00009 0.00003 0.00006 -0.00009 -0.00018 0.00010 0.00008 -0.00018 0.00010 0.00008 -0.00017 -0.00018 0.00035 -0.00005 -0.00005 0.00010 0.00007 0.00004 -0.00011 0.00007 0.00004 -0.00011 -0.00010 0.00007 0.00003 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-0.00016 -0.00015 0.00008 0.00001 0.00012 0.00005 -0.00009 0.00001 -0.00013 -0.00004 0.00008 0.00010 0.00013 0.00015 0.00001 -0.00001 0.00008 0.00005 0.00002 0.00001 -0.00005 -0.00006 0.00001 0.00005 -0.00008 -0.00005 -0.00003 -0.00003 0.00006 0.00006 0.00009 -0.00008 0.00011 -0.00006 -0.00002 0.00001 -0.00005 -0.00002 -0.00010 0.00007 -0.00014 0.00003 0.00001 -0.00001 0.00005 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 0.00000 -0.00005 -0.00003 0.00001 -0.00002 0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 2.41626 2.67135 2.67135 2.75032 2.70684 2.69544 2.70685 2.69544 2.79949 2.68544 2.79949 2.68544 2.67102 2.67103 2.65280 2.06543 2.65280 2.06543 2.64914 2.06968 2.64913 2.06968 2.67088 2.06942 2.67088 2.06942 2.68648 2.07094 2.68648 2.07094 2.06850 2.06850 2.67370 2.06973 2.67370 2.06973 2.06997 2.11855 2.08230 2.08233 2.09677 2.10589 2.08053 2.09676 2.10590 2.08052 2.11859 2.08328 2.08132 2.11859 2.08329 2.08131 2.13304 2.13304 2.01711 2.08974 2.08973 2.10371 2.09695 2.09474 2.09149 2.09695 2.09475 2.09149 2.11614 2.03721 2.12984 2.11614 2.03721 2.12983 2.08810 2.08360 2.11148 2.08810 2.08361 2.11148 2.11076 2.07903 2.09339 2.11077 2.07902 2.09339 2.07871 2.10522 2.09925 2.07870 2.10523 2.09926 2.09640 2.08995 2.09683 2.09640 2.08995 2.09683 2.09366 2.09477 2.09476 0.00003 -3.14156 -3.14159 0.00001 -0.00003 -3.14156 -3.14159 0.00006 1.57059 -1.57098 -1.57103 1.57058 0.00000 3.14159 3.14158 -0.00001 -3.14159 0.00001 0.00001 -3.14157 -0.00001 -3.14157 3.14153 -0.00003 3.14157 -0.00002 0.00003 -3.14156 -3.14150 -0.00003 0.00009 3.14157 0.00000 -3.14159 -3.14159 0.00000 3.14150 0.00003 -0.00012 -3.14159 0.00001 3.14159 -3.14155 0.00003 -3.14158 0.00002 0.00000 3.14159 3.14157 0.00000 0.00000 -3.14158 0.00000 -3.14158 3.14158 0.00000 -0.00001 -3.14159 3.14158 0.00000 0.00001 -3.14158 -3.14159 0.00001 0.00001 3.14158 -3.14157 0.00001 0.00001 3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14157 -0.00001 -0.00001 3.14158 3.14158 -0.00002 -0.00001 -3.14159 3.14157 -0.00001 -0.00001 3.14158 3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000375 0.000076 0.002175 0.000479 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.879690e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 7 3 4 8 5 9 6 10 7 11 7 12 13 14 15 22 16 23 17 24 18 25 19 26 20 27 17 28 18 29 30 31 21 32 21 33 34 1.2783 1.4133 1.4133 1.4553 1.4326 1.4262 1.4326 1.4262 1.4816 1.4209 1.4816 1.4209 1.4136 1.4136 1.4039 1.093 1.4039 1.093 1.402 1.0954 1.402 1.0954 1.4133 1.0952 1.4133 1.0952 1.4216 1.096 1.4216 1.096 1.0946 1.0946 1.4149 1.0953 1.4149 1.0953 1.0954 -DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 3 3 4 2 2 5 2 2 6 3 3 7 4 4 7 1 1 5 2 2 13 3 3 15 4 4 16 5 5 17 6 6 18 8 8 19 8 8 20 9 9 17 10 10 18 11 11 15 12 12 16 13 13 21 14 14 21 19 19 20 2 2 2 3 3 3 4 4 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 21 21 21 4 8 8 5 9 9 6 10 10 7 11 11 7 12 12 5 6 6 13 14 14 15 22 22 16 23 23 17 24 24 18 25 25 19 26 26 20 27 27 17 28 28 18 29 29 15 30 30 16 31 31 21 32 32 21 33 33 20 34 34 121.3896 119.3048 119.3055 120.129 120.6455 119.2255 120.1289 120.646 119.2252 121.4288 119.3419 119.2293 121.4289 119.3422 119.229 122.2524 122.2528 115.4948 119.7482 119.7475 120.5043 120.1297 120.0095 119.8608 120.1295 120.01 119.8605 121.2704 116.7192 122.0104 121.2706 116.7193 122.0101 119.6557 119.3566 120.9877 119.6557 119.3566 120.9877 120.9553 119.0775 119.9671 120.956 119.0772 119.9668 119.0771 120.5907 120.3322 119.0765 120.5911 120.3324 120.1222 119.7241 120.1537 120.1222 119.7244 120.1534 119.94 120.0301 120.0298 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 4 4 8 8 3 3 8 8 3 3 4 4 2 2 9 9 2 2 5 5 2 2 10 10 2 2 6 6 3 3 11 11 3 3 7 7 4 4 12 12 4 4 7 7 2 2 14 14 2 2 13 13 3 3 22 22 4 4 23 23 5 5 24 24 6 6 25 25 8 8 26 26 8 8 27 27 9 9 28 28 10 10 29 29 13 13 32 32 14 14 33 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 16 16 16 16 19 19 19 19 20 20 20 3 3 3 3 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 5 9 5 9 6 10 6 10 13 14 13 14 7 11 7 11 15 22 15 22 7 12 7 12 16 23 16 23 1 6 1 6 17 24 17 24 1 5 1 5 18 25 18 25 19 26 19 26 20 27 20 27 17 28 17 28 18 29 18 29 15 30 15 30 16 31 16 31 21 32 21 32 21 33 21 33 11 30 11 30 12 31 12 31 20 34 20 34 19 34 19 -0.0027 -179.9984 -180.007 -0.0026 0.0036 -179.9988 -179.9922 0.0055 89.9836 -90.0165 -90.0205 89.9793 -0.0008 180.0008 179.9949 -0.0036 -180.001 0.0002 0.0033 -179.9954 -0.0009 -180.0014 180.0014 0.0009 180.0005 0.0008 -0.0018 -180.0015 -179.9997 0.0032 -0.0012 180.0017 0.0013 -180.0004 -179.9972 0.0011 180.0005 -0.0024 0.001 -180.0019 0.0 180.0005 -180.0005 0.0 -179.999 0.0 0.0012 180.0002 179.9994 0.0003 -0.0007 -179.9999 -0.0008 -179.9998 179.998 -0.001 0.0018 -179.9987 180.0015 0.001 0.0013 -179.9994 -179.9969 0.0024 0.0 180.0007 -180.0006 0.0001 -0.001 179.9994 -179.9999 0.0004 0.0 -179.9996 179.9992 -0.0004 -0.0015 179.9991 179.9975 -0.0019 -0.0009 -180.0016 179.9996 -0.001 0.0003 180.0 180.0 -0.0003 0.0002 -179.9995 -180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 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0.81394 0.76157 0.35464 0.82775 0.83246 0.95352 -0.14631 0.24887 -0.14869 1.17429 0.81402 0.74990 0.51293 0.95073 0.90846 0.79025 0.17690 0.00202 0.25111 1.17429 0.81402 0.74990 0.51302 0.95077 0.90837 0.79022 0.17688 0.00214 0.25116 1.17436 0.81397 0.75517 0.55147 0.97097 0.92097 0.73408 0.19079 0.03752 0.21174 1.17436 0.81397 0.75518 0.55144 0.97098 0.92096 0.73408 0.19090 0.03747 0.21175 1.17436 0.81398 0.75581 0.52118 0.93471 0.75710 0.94107 0.05518 0.22345 0.18485 1.17436 0.81398 0.75583 0.52108 0.93477 0.75709 0.94104 0.05543 0.22342 0.18457 1.17439 0.81406 0.75712 0.53223 0.93472 0.94023 0.74575 -0.00076 0.10742 0.23977 1.17439 0.81406 0.75712 0.53222 0.93468 0.94022 0.74576 -0.00099 0.10765 0.23977 1.17434 0.81410 0.75214 0.52556 0.92627 0.94463 0.76815 -0.01464 0.11620 0.24657 1.17434 0.81410 0.75215 0.52552 0.92633 0.94460 0.76816 -0.01441 0.11591 0.24656 1.17438 0.81411 0.75627 0.51605 0.92721 0.75462 0.94443 0.00686 0.24016 0.08316 1.17438 0.81411 0.75627 0.51610 0.92717 0.75461 0.94445 0.00658 0.24016 0.08346 1.17439 0.81412 0.75676 0.52959 0.95179 0.75058 0.92035 0.13870 0.23544 -0.03034 0.51770 0.22435 0.51774 0.22430 0.51336 0.20300 0.51341 0.20289 0.51663 0.21333 0.51667 0.21322 0.51982 0.24471 0.51982 0.24472 0.52027 0.24160 0.52028 0.24159 0.51920 0.24123 0.51921 0.24125 0.51943 0.24113 5.8715 0.0035 -0.0008 5.8715 -120.0784 -106.3817 -118.9221 -0.0160 0.0064 0.0048 -4.9510 8.7457 -3.7947 -0.0160 0.0064 0.0048 113.2777 -0.0650 0.0038 -35.9917 0.1108 -0.0489 19.7324 0.0092 0.0209 -0.0003 -3966.0795 -2773.0130 -345.6788 -0.2291 0.1595 -0.1497 -0.0908 0.0308 0.0394 -1153.2711 -694.2529 -677.2968 0.1308 -0.1077 0.0953 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:21,19,20,17,18,15,16,13,14,11,12,9,10,8,5,6,3,4,7,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s19s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.193175 0.000000 3.711981 1.413297 0.000000 3.711989 1.413291 2.464856 0.000000 2.418828 2.466229 1.432588 2.868689 0.000000 2.418833 2.466226 2.868685 1.432594 2.506048 0.000000 1.278300 2.914875 2.541876 2.541882 1.481635 1.481635 0.000000 5.648459 1.455285 2.475609 2.475613 3.792457 3.792462 4.370159 0.000000 4.884324 2.467016 1.426169 3.767641 2.466041 4.294853 3.835777 2.852859 0.000000 4.884328 2.467015 3.767644 1.426167 4.294854 2.466040 3.835777 2.852877 4.933828 0.000000 2.862027 3.756571 2.462932 4.289250 1.420860 3.815302 2.504006 4.938288 2.825169 5.715364 0.000000 2.862028 3.756568 4.289244 2.462938 3.815298 1.420859 2.504000 4.938299 5.715360 2.825171 5.002967 0.000000 6.467452 2.481419 3.337324 3.337621 4.626184 4.626410 5.218009 1.413555 3.484980 3.485541 5.688259 5.688628 0.000000 6.467263 2.481412 3.337576 3.337288 4.626285 4.626072 5.217844 1.413559 3.485514 3.484995 5.688488 5.688145 2.454550 0.000000 5.094201 3.746404 2.452574 4.917403 2.830577 5.146017 4.311890 4.256786 1.403943 6.191355 2.433887 6.541801 4.806774 4.807326 0.000000 5.094196 3.746398 4.917399 2.452569 5.146009 2.830567 4.311880 4.256803 6.191350 1.403941 6.541796 2.433881 4.807387 4.806759 7.369894 0.000000 4.263877 4.264361 2.851071 5.141312 2.460216 4.966189 3.802084 5.138699 2.458675 6.533345 1.402037 6.254489 5.777980 5.778399 1.421571 7.533324 0.000000 4.263878 4.264364 5.141313 2.851080 4.966188 2.460216 3.802080 5.138721 6.533347 2.458684 6.254491 1.402036 5.778516 5.777915 7.533333 1.421574 7.426181 0.000000 7.859317 3.774335 4.602303 4.602533 5.957691 5.957880 6.599636 2.443906 4.491081 4.491552 6.954585 6.954911 1.413342 2.830403 5.753540 5.754096 6.884819 6.885306 0.000000 7.859158 3.774328 4.602485 4.602286 5.957768 5.957612 6.599503 2.443906 4.491497 4.491120 6.954773 6.954510 2.830403 1.413338 5.754004 5.753563 6.885173 6.884795 2.450002 0.000000 8.471292 4.278117 5.120389 5.120409 6.523768 6.523788 7.192992 2.822832 4.919005 4.919061 7.509544 7.509582 2.450867 2.450866 6.174104 6.174174 7.377649 7.377714 1.414936 1.414939 0.000000 5.853429 2.706658 2.188107 4.116458 3.459267 4.932254 4.724918 2.489460 1.092988 5.052703 3.918104 6.326747 2.944550 2.945220 2.166497 6.406584 3.445968 6.964409 3.688573 3.689111 4.010558 0.000000 5.853440 2.706670 4.116476 2.188112 4.932267 3.459273 4.724928 2.489495 5.052717 1.092990 6.326762 3.918109 2.945198 2.944644 6.406602 2.166494 6.964419 3.445974 3.689132 3.688682 4.010634 4.932327 0.000000 2.484764 4.612613 3.435182 4.895161 2.148995 4.121107 2.655543 5.893862 3.919775 6.301518 1.095358 5.087771 6.651566 6.651710 3.444110 6.944517 2.189433 6.437066 7.959146 7.959265 8.539623 5.012763 7.033133 0.000000 2.484763 4.612612 4.895155 3.435190 4.121102 2.148995 2.655537 5.893871 6.301514 3.919779 5.087769 1.095359 6.651881 6.651419 6.944521 3.444106 6.437064 2.189430 7.959429 7.959037 8.539656 7.033119 5.012769 4.934191 0.000000 6.180078 2.690365 3.382260 3.382772 4.482492 4.482896 5.003047 2.171527 3.639985 3.640909 5.503076 5.503733 1.095203 3.440618 4.839798 4.840845 5.666149 5.667085 2.188810 3.925500 3.449497 3.317227 3.318209 6.398421 6.398984 0.000000 6.179725 2.690353 3.382696 3.382190 4.482672 4.482278 5.002742 2.171531 3.640882 3.639988 5.503490 5.502852 3.440618 1.095204 4.840761 4.839746 5.666899 5.666004 3.925501 2.188807 3.449498 3.318271 3.317343 6.398681 6.398136 4.334148 0.000000 6.168527 4.624679 3.440550 5.884666 3.926533 6.212123 5.407854 4.881041 2.160503 7.091522 3.428442 7.616785 5.292872 5.293518 1.095969 8.327588 2.185969 8.570098 6.034262 6.034833 6.373982 2.480788 7.194610 4.358492 8.038763 5.382306 5.383422 0.000000 6.168522 4.624673 5.884662 3.440544 6.212116 3.926524 5.407845 4.881060 7.091517 2.160499 7.616781 3.428435 5.293558 5.292885 8.327589 1.095969 8.570090 2.185968 6.034916 6.034317 6.374067 7.194593 2.480778 8.038758 4.358487 5.383465 5.382300 9.246752 0.000000 4.923029 5.358966 3.945671 6.211546 3.453002 5.943299 4.677242 6.204364 3.447942 7.612928 2.173913 7.172155 6.798629 6.799082 2.188771 8.579344 1.094614 8.398704 7.857886 7.858281 8.338598 4.345876 8.058602 2.539743 7.247208 6.658864 6.659676 2.521810 9.628012 0.000000 4.923031 5.358968 6.211547 3.945680 5.943299 3.453003 4.677240 6.204386 7.612930 3.447949 7.172158 2.173916 6.799206 6.798558 8.579353 2.188774 8.398705 1.094613 7.858426 7.857857 8.338668 8.058592 4.345878 7.247211 2.539744 6.659874 6.658708 9.628021 2.521809 9.337244 0.000000 8.587997 4.654264 5.417614 5.417956 6.724878 6.725168 7.358491 3.435709 5.249807 5.250500 7.670357 7.670866 2.175403 3.925716 6.422905 6.423761 7.556422 7.557182 1.095316 3.443663 2.181458 4.450352 4.451144 8.660768 8.661216 2.520326 5.020796 6.629143 6.630166 8.486827 8.487685 0.000000 8.587744 4.654258 5.417893 5.417588 6.725003 6.724752 7.358284 3.435712 5.250441 5.249851 7.670662 7.670227 3.925717 2.175403 6.423645 6.422920 7.556996 7.556361 3.443660 1.095316 2.181457 4.451144 4.450487 8.660967 8.660583 5.020795 2.520328 6.630067 6.629204 8.487479 8.486757 4.350644 0.000000 9.566720 5.373546 6.189230 6.189255 7.601710 7.601736 8.288420 3.918261 5.892380 5.892449 8.550196 8.550245 3.443038 3.443035 7.083263 7.083353 8.342458 8.342540 2.180225 2.180224 1.095429 4.920724 4.920812 9.593558 9.593602 4.356472 4.356469 7.172193 7.172304 9.266550 9.266641 2.513351 2.513343 0.000000 0.4109226 0.3069036 0.1875782 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= 232 232 233 233 233 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10498 LenP2D= 34509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.36D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -860.328837766061 -859.652761859491 0.676075906570 -860.262744816211 -0.609982956721 -860.554812908921 -0.292068092710 -860.626719024822 -0.071906115901 -860.663521303288 -0.036802278466 -860.665631533746 -0.002110230458 -860.665871267049 -0.000239733303 -860.665957651184 -0.000086384135 -860.665964987027 -0.000007335843 -860.665708776935 0.000256210092 -860.665708000898 0.000000776037 -860.665709446048 -0.000001445150 -860.665709630597 -0.000000184549 -860.665709741036 -0.000000110439 -860.665709746900 -0.000000005864 -860.665709747124 -0.000000000224 -860.665709747120 0.000000000004 -860.665709747132 -0.000000000012 -860.665709747 19 8.573373094465e+02 -5.045127013707e+03 1.805385271441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.31003574e+00 1.35769014e-03 -3.33426167e-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 32 33 34 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.077122216 -0.000067497 0.000053269 -0.044296775 -0.000030164 -0.000023294 0.017303205 0.012301228 0.000004592 0.017277972 -0.012146918 0.000026515 -0.008969630 0.018702025 -0.000040852 -0.008926697 -0.018728308 -0.000036684 0.046409873 0.000077034 0.000025998 0.006926762 0.000004889 -0.000003422 0.018068197 -0.004384402 -0.000011178 0.017946446 0.004439066 -0.000035225 -0.002757458 -0.008976840 0.000009966 -0.002626483 0.008905040 0.000009583 -0.001630920 -0.000015473 -0.013427769 -0.001559040 -0.000000196 0.013320881 0.013803072 0.001756690 -0.000010947 0.013936568 -0.001875164 0.000023876 -0.016757888 -0.008856800 -0.000000882 -0.016852488 0.008823144 -0.000022463 0.005543676 0.000019072 -0.009128127 0.005565241 0.000016102 0.009127597 0.013539774 0.000000555 0.000060285 0.005599943 0.003962602 -0.000003494 0.005676198 -0.003939143 -0.000003861 -0.004622877 0.007829896 -0.000000654 -0.004694755 -0.007823019 0.000001949 -0.005465640 -0.000006470 -0.003238488 -0.005492098 0.000005864 0.003292181 0.004548203 -0.004436954 0.000007501 0.004532065 0.004444431 -0.000009051 -0.003547466 -0.005417349 -0.000000342 -0.003566247 0.005420535 0.000011347 0.002826234 -0.000009291 -0.005648888 0.002829969 0.000005472 0.005656513 0.006555279 0.000000342 0.000013567 0.077122216 0.012226563 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -860.682037288684 -860.682070546164 -0.000033257480 -860.682052758232 0.000017787932 -860.682084418832 -0.000031660599 -860.682087165354 -0.000002746522 -860.682087339160 -0.000000173806 -860.682087401125 -0.000000061965 -860.682087404948 -0.000000003824 -860.682087405063 -0.000000000115 -860.682087405132 -0.000000000069 -860.682087405167 -0.000000000035 -860.682087405 11 8.562682574996e+02 -5.019357986149e+03 1.793069549747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 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= 27966 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 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 V V -18.724499 -14.064157 -9.969608 -9.968888 -9.966209 -9.966195 -9.932588 -9.932569 -9.932339 -9.932235 -9.932003 -9.917190 -9.917184 -9.915444 -9.915441 -9.913001 -9.912992 -9.907297 -9.907288 -9.906948 -9.906946 -0.921594 -0.911696 -0.802721 -0.787862 -0.772653 -0.720159 -0.701764 -0.699282 -0.692234 -0.682774 -0.659760 -0.594845 -0.584281 -0.581992 -0.574397 -0.542454 -0.532776 -0.502356 -0.497468 -0.494835 -0.461428 -0.438690 -0.435410 -0.422897 -0.419436 -0.416444 -0.399871 -0.399437 -0.391987 -0.385274 -0.383868 -0.380522 -0.346586 -0.346534 -0.342703 -0.338210 -0.335657 -0.334136 -0.319079 -0.315351 -0.311365 -0.299878 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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 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|V|V -18.72450 -14.06416 -9.96961 -9.96889 -9.96621 -9.96619 -9.93259 -9.93257 -9.93234 -9.93224 -9.93200 -9.91719 -9.91718 -9.91544 -9.91544 -9.91300 -9.91299 -9.90730 -9.90729 -9.90695 -9.90695 -0.92159 -0.91170 -0.80272 -0.78786 -0.77265 -0.72016 -0.70176 -0.69928 -0.69223 -0.68277 -0.65976 -0.59485 -0.58428 -0.58199 -0.57440 -0.54245 -0.53278 -0.50236 -0.49747 -0.49483 -0.46143 -0.43869 -0.43541 -0.42290 -0.41944 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6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13252 0.85919 0.97186 0.86738 1.03639 1.33229 0.99963 0.22355 0.46651 0.37186 1.15908 0.83106 0.80789 0.78133 0.95611 0.96751 1.18412 0.10012 0.10590 0.43378 1.17438 0.81379 0.76270 0.35505 0.92210 0.85381 0.79787 -0.06589 0.00760 0.20052 1.17438 0.81379 0.76270 0.35505 0.92191 0.85399 0.79787 -0.06565 0.00736 0.20052 1.17429 0.81377 0.74756 0.47509 0.89283 0.92716 0.80861 -0.18483 -0.06647 0.24906 1.17429 0.81377 0.74756 0.47509 0.89284 0.92714 0.80861 -0.18474 -0.06655 0.24906 1.17451 0.81366 0.77914 0.35344 0.86435 0.93279 0.71081 0.07390 0.05804 0.19382 1.17436 0.81396 0.75891 0.39754 0.80369 0.82601 0.94409 -0.13061 0.26439 -0.14904 1.17432 0.81404 0.75011 0.52089 0.94390 0.90227 0.79027 0.16186 0.00070 0.25400 1.17432 0.81404 0.75011 0.52089 0.94394 0.90222 0.79027 0.16177 0.00079 0.25400 1.17439 0.81398 0.75532 0.56721 0.96677 0.91391 0.72653 0.18510 0.03825 0.21520 1.17439 0.81398 0.75532 0.56721 0.96675 0.91393 0.72652 0.18517 0.03817 0.21520 1.17440 0.81402 0.75489 0.53742 0.92563 0.75376 0.93193 0.04751 0.22640 0.17230 1.17440 0.81402 0.75489 0.53742 0.92564 0.75376 0.93192 0.04757 0.22639 0.17224 1.17443 0.81409 0.75640 0.55522 0.92353 0.93539 0.73819 -0.00332 0.10320 0.24412 1.17443 0.81409 0.75640 0.55522 0.92349 0.93543 0.73819 -0.00353 0.10340 0.24412 1.17438 0.81414 0.75100 0.54376 0.91077 0.93831 0.76640 -0.00612 0.11923 0.25089 1.17438 0.81414 0.75100 0.54376 0.91080 0.93828 0.76640 -0.00590 0.11902 0.25089 1.17442 0.81414 0.75614 0.53217 0.91637 0.74936 0.93714 0.01094 0.24347 0.07991 1.17442 0.81414 0.75614 0.53217 0.91636 0.74936 0.93715 0.01087 0.24347 0.07998 1.17443 0.81416 0.75651 0.54407 0.94476 0.74553 0.90878 0.13455 0.24012 -0.02828 0.51424 0.22487 0.51424 0.22487 0.50930 0.20980 0.50930 0.20980 0.51230 0.22072 0.51229 0.22072 0.51566 0.25562 0.51566 0.25562 0.51539 0.25098 0.51539 0.25098 0.51454 0.24981 0.51454 0.24981 0.51473 0.24977 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.261174 -0.326894 0.178083 0.178084 0.162936 0.162929 0.045538 0.296695 -0.312346 -0.312350 -0.356641 -0.356637 -0.338252 -0.338241 -0.241248 -0.241241 -0.262761 -0.262768 -0.214061 -0.214061 -0.234633 0.260894 0.260893 0.280900 0.280900 0.266988 0.266987 0.228720 0.228718 0.233628 0.233629 0.235642 0.235642 0.235499 0.00000 2.64696926e+00 1.85927232e-03 2.86521219e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.7279 0.0047 0.0007 6.7279 -121.8746 -107.3202 -119.3705 -0.0108 0.0011 0.0018 -5.6862 8.8682 -3.1821 -0.0108 0.0011 0.0018 138.0611 -0.0605 -0.0345 -34.2788 0.1495 -0.0069 22.8855 0.0204 -0.0170 0.0151 -4095.6881 -2774.2474 -352.2870 -0.4038 -0.1901 -0.5193 0.0204 -0.1917 0.1469 -1176.2498 -710.1654 -682.5768 0.0738 -0.0683 -0.0169 0 -860.6820874 5.015E-9 1.5E-4 -4.2275485,6.5933253,-2.3657768,-0.0080618,0.0007844,0.0013158 C01 [X(C19H13N1O1)] 2.6469693 0.0018593 0.0002865 @ -0.000375318 -0.000000026 0.000002511 0.000288275 -0.000001847 -0.000000652 -0.000345162 0.000075940 0.000006000 -0.000345776 -0.000076283 0.000005231 0.000036810 -0.000133841 0.000000177 0.000036485 0.000135004 0.000000600 0.000929367 -0.000000066 -0.000007881 0.000284252 0.000000451 -0.000000165 -0.000146670 -0.000090905 -0.000000579 -0.000145567 0.000090652 -0.000002299 -0.000223345 -0.000199593 0.000001046 -0.000225751 0.000200148 0.000000346 -0.000242546 -0.000000535 0.000021744 -0.000245564 -0.000002273 -0.000022004 0.000283152 -0.000098551 0.000000125 0.000280874 0.000101863 0.000001019 -0.000106555 0.000278761 -0.000000795 -0.000104883 -0.000280300 -0.000000166 0.000063317 0.000001281 -0.000046857 0.000065831 0.000000347 0.000045307 -0.000093150 -0.000000935 0.000001046 -0.000008521 -0.000070141 -0.000000945 -0.000009802 0.000070401 -0.000001067 0.000095990 -0.000020545 -0.000000937 0.000096631 0.000020430 -0.000000233 0.000086762 0.000000306 0.000033876 0.000087076 -0.000000078 -0.000034383 -0.000103187 0.000002373 -0.000000370 -0.000103230 -0.000002745 0.000000394 0.000093360 -0.000046618 0.000000647 0.000093206 0.000046917 -0.000000693 0.000018129 0.000000181 0.000061062 0.000017660 0.000000259 -0.000060896 -0.000032150 -0.000000035 -0.000000210 258.20939999999985 AuxInfo=1/0/N:21,19,20,17,18,15,16,13,14,11,12,9,10,8,5,6,3,4,7,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s19s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000138522 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C19H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 0 1 AuxInfo=1/0/N:21,19,20,17,18,15,16,13,14,11,12,9,10,8,5,6,3,4,7,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s19s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12441.inp" -scrdir="/scratch/" chk=000138522-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 000138522 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000929 0.000150 0.002518 0.000745 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.375500e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1509.3380898903 236 556 236 71 71 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:21,19,20,17,18,15,16,13,14,11,12,9,10,8,5,6,3,4,7,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s19s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.193175 0.000000 3.711981 1.413297 0.000000 3.711990 1.413291 2.464856 0.000000 2.418829 2.466229 1.432588 2.868689 0.000000 2.418834 2.466226 2.868685 1.432594 2.506049 0.000000 1.278300 2.914875 2.541876 2.541882 1.481635 1.481635 0.000000 5.648459 1.455284 2.475609 2.475613 3.792457 3.792462 4.370159 0.000000 4.884324 2.467016 1.426169 3.767641 2.466040 4.294852 3.835776 2.852858 0.000000 4.884329 2.467015 3.767644 1.426167 4.294855 2.466040 3.835777 2.852878 4.933828 0.000000 2.862026 3.756571 2.462932 4.289250 1.420860 3.815302 2.504005 4.938288 2.825169 5.715364 0.000000 2.862028 3.756569 4.289244 2.462938 3.815299 1.420858 2.504001 4.938299 5.715360 2.825172 5.002966 0.000000 6.467453 2.481419 3.337325 3.337622 4.626184 4.626410 5.218009 1.413556 3.484981 3.485542 5.688260 5.688628 0.000000 6.467263 2.481412 3.337576 3.337287 4.626285 4.626071 5.217844 1.413558 3.485513 3.484995 5.688488 5.688145 2.454549 0.000000 5.094201 3.746405 2.452574 4.917404 2.830577 5.146017 4.311890 4.256786 1.403943 6.191356 2.433888 6.541801 4.806775 4.807326 0.000000 5.094196 3.746398 4.917398 2.452568 5.146009 2.830567 4.311880 4.256803 6.191349 1.403941 6.541796 2.433882 4.807387 4.806759 7.369894 0.000000 4.263878 4.264362 2.851071 5.141313 2.460216 4.966190 3.802084 5.138699 2.458675 6.533346 1.402038 6.254489 5.777981 5.778399 1.421571 7.533324 0.000000 4.263877 4.264363 5.141313 2.851080 4.966188 2.460215 3.802080 5.138721 6.533346 2.458684 6.254490 1.402036 5.778516 5.777915 7.533332 1.421574 7.426181 0.000000 7.859317 3.774335 4.602303 4.602533 5.957691 5.957880 6.599636 2.443906 4.491081 4.491552 6.954586 6.954911 1.413342 2.830403 5.753540 5.754095 6.884820 6.885306 0.000000 7.859158 3.774327 4.602485 4.602286 5.957768 5.957612 6.599502 2.443906 4.491496 4.491120 6.954772 6.954510 2.830403 1.413338 5.754004 5.753563 6.885172 6.884794 2.450002 0.000000 8.471292 4.278117 5.120389 5.120409 6.523768 6.523788 7.192992 2.822833 4.919005 4.919062 7.509545 7.509583 2.450867 2.450866 6.174104 6.174174 7.377649 7.377714 1.414936 1.414939 0.000000 5.853429 2.706658 2.188108 4.116458 3.459267 4.932254 4.724918 2.489460 1.092989 5.052704 3.918105 6.326748 2.944551 2.945219 2.166497 6.406583 3.445968 6.964409 3.688572 3.689110 4.010558 0.000000 5.853440 2.706670 4.116476 2.188112 4.932268 3.459272 4.724928 2.489496 5.052717 1.092990 6.326763 3.918109 2.945198 2.944644 6.406602 2.166494 6.964420 3.445974 3.689132 3.688682 4.010635 4.932327 0.000000 2.484764 4.612613 3.435181 4.895161 2.148994 4.121107 2.655543 5.893862 3.919774 6.301518 1.095357 5.087771 6.651567 6.651709 3.444109 6.944516 2.189433 6.437066 7.959146 7.959265 8.539622 5.012763 7.033133 0.000000 2.484764 4.612612 4.895154 3.435190 4.121102 2.148995 2.655537 5.893871 6.301513 3.919779 5.087769 1.095359 6.651881 6.651418 6.944521 3.444106 6.437065 2.189430 7.959429 7.959037 8.539657 7.033119 5.012769 4.934191 0.000000 6.180078 2.690365 3.382260 3.382772 4.482491 4.482895 5.003047 2.171528 3.639984 3.640910 5.503076 5.503733 1.095204 3.440618 4.839797 4.840845 5.666149 5.667085 2.188810 3.925500 3.449498 3.317226 3.318209 6.398420 6.398984 0.000000 6.179725 2.690353 3.382696 3.382190 4.482672 4.482278 5.002741 2.171530 3.640881 3.639988 5.503489 5.502852 3.440618 1.095204 4.840760 4.839746 5.666898 5.666004 3.925501 2.188807 3.449498 3.318271 3.317344 6.398680 6.398135 4.334148 0.000000 6.168528 4.624680 3.440550 5.884666 3.926533 6.212124 5.407854 4.881041 2.160504 7.091523 3.428443 7.616785 5.292872 5.293518 1.095969 8.327588 2.185969 8.570098 6.034262 6.034833 6.373982 2.480788 7.194610 4.358492 8.038763 5.382305 5.383422 0.000000 6.168523 4.624673 5.884662 3.440544 6.212117 3.926524 5.407845 4.881061 7.091517 2.160499 7.616781 3.428436 5.293558 5.292885 8.327589 1.095970 8.570091 2.185969 6.034916 6.034317 6.374068 7.194593 2.480778 8.038759 4.358487 5.383466 5.382301 9.246752 0.000000 4.923029 5.358966 3.945671 6.211547 3.453001 5.943300 4.677242 6.204364 3.447942 7.612928 2.173914 7.172155 6.798629 6.799081 2.188770 8.579344 1.094613 8.398704 7.857886 7.858280 8.338598 4.345876 8.058602 2.539742 7.247208 6.658863 6.659676 2.521810 9.628013 0.000000 4.923032 5.358968 6.211547 3.945680 5.943300 3.453003 4.677240 6.204386 7.612929 3.447948 7.172158 2.173916 6.799206 6.798557 8.579353 2.188774 8.398706 1.094613 7.858425 7.857857 8.338669 8.058592 4.345878 7.247212 2.539745 6.659874 6.658708 9.628021 2.521808 9.337244 0.000000 8.587998 4.654265 5.417615 5.417956 6.724879 6.725168 7.358491 3.435710 5.249807 5.250501 7.670358 7.670866 2.175403 3.925717 6.422906 6.423761 7.556422 7.557183 1.095316 3.443664 2.181459 4.450352 4.451145 8.660768 8.661217 2.520327 5.020796 6.629144 6.630167 8.486828 8.487685 0.000000 8.587745 4.654258 5.417893 5.417588 6.725004 6.724752 7.358284 3.435712 5.250441 5.249851 7.670663 7.670227 3.925717 2.175404 6.423645 6.422920 7.556997 7.556361 3.443660 1.095316 2.181456 4.451144 4.450487 8.660967 8.660583 5.020795 2.520329 6.630067 6.629205 8.487479 8.486757 4.350644 0.000000 9.566720 5.373545 6.189230 6.189255 7.601711 7.601736 8.288420 3.918261 5.892380 5.892448 8.550197 8.550246 3.443038 3.443035 7.083264 7.083352 8.342458 8.342540 2.180225 2.180225 1.095428 4.920724 4.920812 9.593557 9.593601 4.356473 4.356469 7.172193 7.172304 9.266550 9.266641 2.513351 2.513342 0.000000 C19H13NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:21,19,20,17,18,15,16,13,14,11,12,9,10,8,5,6,3,4,7,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1/rA:34O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s1s5s6;s2;s3;s4;s5;s6;s8;s8;s9;s10;s11s15;s12s16;s13;s14;s19s20;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4109226 0.3069036 0.1875782 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= 11628 NPrTT= 60511 LenC2= 10498 LenP2D= 34509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.36D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 233 233 233 233 233 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -860.360799499992 -859.595375698340 0.765423801651 -860.266064188583 -0.670688490242 -860.572274469889 -0.306210281306 -860.644104866250 -0.071830396361 -860.679017001090 -0.034912134840 -860.681706090746 -0.002689089656 -860.682153035345 -0.000446944599 -860.682263522074 -0.000110486728 -860.682277126275 -0.000013604201 -860.682085982120 0.000191144155 -860.682080505314 0.000005476805 -860.682087267810 -0.000006762496 -860.682087131515 0.000000136296 -860.682087381197 -0.000000249682 -860.682087402087 -0.000000020890 -860.682087402895 -0.000000000807 -860.682087402941 -0.000000000047 -860.682087402920 0.000000000021 -860.682087403 19 8.562682538385e+02 -5.019357982764e+03 1.793069551632e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728599. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.17D-14 1.00D-09 XBig12= 8.05D+02 1.95D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.17D-14 1.00D-09 XBig12= 3.27D+02 3.10D+00. 102 vectors produced by pass 2 Test12= 1.17D-14 1.00D-09 XBig12= 1.15D+00 1.02D-01. 102 vectors produced by pass 3 Test12= 1.17D-14 1.00D-09 XBig12= 8.60D-04 6.22D-03. 89 vectors produced by pass 4 Test12= 1.17D-14 1.00D-09 XBig12= 2.97D-07 8.17D-05. 18 vectors produced by pass 5 Test12= 1.17D-14 1.00D-09 XBig12= 2.06D-11 4.63D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.00D-09 XBig12= 3.67D-15 6.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 518 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.368 -0.001 266.719 -0.013 0.003 119.136 591.469 0.000 505.792 -0.023 -0.006 229.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3218.500S 2017-07-12T14:21:48.000+02:00 -18.72450 -14.06416 -9.96961 -9.96889 -9.96621 -9.96619 -9.93259 -9.93257 -9.93234 -9.93224 -9.93200 -9.91719 -9.91718 -9.91544 -9.91544 -9.91300 -9.91299 -9.90730 -9.90729 -9.90695 -9.90695 -0.92159 -0.91170 -0.80272 -0.78786 -0.77265 -0.72016 -0.70176 -0.69928 -0.69223 -0.68277 -0.65976 -0.59485 -0.58428 -0.58199 -0.57440 -0.54245 -0.53278 -0.50236 -0.49747 -0.49483 -0.46143 -0.43869 -0.43541 -0.42290 -0.41944 -0.41644 -0.39987 -0.39944 -0.39199 -0.38527 -0.38387 -0.38052 -0.34659 -0.34653 -0.34270 -0.33821 -0.33566 -0.33414 -0.31908 -0.31535 -0.31136 -0.29988 -0.29025 -0.25437 -0.25195 -0.23712 -0.23195 -0.22602 -0.18626 -0.18556 -0.08863 -0.06763 -0.06626 -0.04981 -0.03557 -0.01996 0.02076 0.06640 0.06653 0.09009 0.09368 0.10238 0.10941 0.12083 0.12444 0.12697 0.12775 0.13161 0.13522 0.13565 0.14037 0.14205 0.15960 0.16060 0.17255 0.18713 0.20034 0.20512 0.20670 0.21004 0.21424 0.22508 0.23146 0.23331 0.25221 0.25537 0.25694 0.26005 0.26108 0.26596 0.27848 0.28148 0.28677 0.29425 0.29731 0.30381 0.30744 0.31187 0.32839 0.33142 0.33951 0.34124 0.34685 0.34796 0.35287 0.35528 0.36098 0.36625 0.36695 0.37453 0.37602 0.38607 0.38674 0.39223 0.39558 0.39726 0.40297 0.41422 0.41929 0.41973 0.43956 0.44439 0.44789 0.45118 0.45872 0.48069 0.48257 0.49835 0.49962 0.50663 0.50740 0.51735 0.54077 0.55108 0.55921 0.56017 0.57488 0.58720 0.58991 0.60509 0.60697 0.61923 0.63335 0.63798 0.64960 0.64972 0.65062 0.67595 0.68723 0.68888 0.70345 0.73251 0.74682 0.78488 0.80445 0.83482 0.84157 0.84892 0.86713 0.89653 0.89738 0.90104 0.90622 0.93511 0.94063 0.97819 0.98229 0.98990 1.00241 1.01195 1.01728 1.01766 1.05762 1.06996 1.08943 1.10289 1.13935 1.14685 1.14860 1.17116 1.19625 1.21158 1.22618 1.23476 1.27012 1.27846 1.32154 1.32293 1.35600 1.47107 1.49760 1.50920 1.56628 1.71642 22.24521 22.34378 22.43789 22.50702 22.52325 22.53575 22.56894 22.57518 22.59317 22.61312 22.64620 22.65728 22.68187 22.68231 22.70199 22.73648 22.74888 22.78234 22.78768 31.56750 41.58236 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.261174 -0.326894 0.178083 0.178084 0.162936 0.162931 0.045538 0.296696 -0.312346 -0.312349 -0.356641 -0.356638 -0.338252 -0.338241 -0.241248 -0.241241 -0.262761 -0.262767 -0.214061 -0.214061 -0.234634 0.260894 0.260893 0.280901 0.280900 0.266988 0.266987 0.228720 0.228718 0.233628 0.233629 0.235642 0.235642 0.235500 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C C C C C C C C C C C C -0.261174 -0.326894 0.178083 0.178084 0.162936 0.162931 0.045538 0.296696 -0.051452 -0.051456 -0.075741 -0.075738 -0.071264 -0.071254 -0.012528 -0.012523 -0.029133 -0.029138 0.021581 0.021582 0.000866 0.00000 -2.64697510e+00 -4.31612414e-05 2.86430212e-04 2.69368339e+02 -9.80100811e-04 2.66718650e+02 -1.30492970e-02 3.26368016e-03 1.19136142e+02 -6.1423 -5.8509 -0.0007 -0.0006 0.0007 8.0973 38.9364 41.7572 67.0288 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.9354 41.6127 67.0210 74.2245 116.9287 147.3783 197.7978 231.0342 242.4413 256.2589 299.0931 323.6284 381.7456 407.8331 409.2871 431.0291 432.2589 458.3092 508.2424 517.7446 550.2923 566.9524 616.6844 616.8993 633.5309 644.7835 668.8433 674.3463 703.8552 729.8460 754.2224 767.9056 769.7478 775.2071 809.4641 854.1173 877.4704 882.1573 899.2032 916.4397 920.9424 943.2785 973.0178 975.0237 982.3737 990.1356 999.9829 1001.7984 1001.8007 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