Gaussian 09 GINC-KIMIK2067 CBGUSER 000292099 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.16599999999988 0 1 AuxInfo=1/0/N:18,16,17,14,15,11,12,8,9,7,13,10,6,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:35OONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s5;s6;s6;;s8s10;s9s10;s10;s13;s13;s14;s15;s16s17;s4;s5;s7;s7;s8;s9;s11;s12;s3;s3;s1;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18048.inp" -scrdir="/scratch/" chk=000292099.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292099 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 4 29 7 32 5 27 28 5 6 19 7 20 8 9 21 22 11 23 12 24 11 12 13 25 26 14 15 16 30 17 31 18 33 18 34 35 1.4444 0.9784 1.429 0.9885 1.4855 1.021 1.0169 1.557 1.509 1.1145 1.5443 1.1246 1.4017 1.4021 1.1044 1.1071 1.396 1.0893 1.3953 1.0917 1.4042 1.4042 1.4798 1.0898 1.0899 1.4038 1.4038 1.3972 1.0887 1.3972 1.0891 1.3987 1.0889 1.3987 1.089 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 5 5 27 1 1 1 5 5 6 3 3 3 4 4 7 4 4 8 2 2 2 5 5 21 6 6 11 6 6 12 11 11 12 8 8 10 9 9 10 10 10 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 29 32 27 28 28 5 6 19 6 19 19 4 7 20 7 20 20 8 9 9 5 21 22 21 22 22 11 23 23 12 24 24 12 13 13 10 25 25 10 26 26 14 15 15 16 30 30 17 31 31 18 33 33 18 34 34 17 35 35 110.5984 109.6191 109.6637 111.0827 106.3448 103.2089 111.2478 106.3477 112.5281 111.3171 111.7071 112.7177 108.8317 107.4052 110.3233 108.984 108.4539 120.1041 120.1541 119.7409 110.2288 108.7678 103.2271 112.3557 111.846 109.9966 120.1231 120.3505 119.5265 120.2371 119.5715 120.1913 119.6177 120.17 120.2123 120.1855 120.0256 119.788 120.0943 120.0595 119.8425 120.1207 120.0742 119.8051 119.945 119.9451 120.1088 119.9445 119.9346 120.119 120.1919 119.8464 119.9616 120.1929 119.8355 119.9715 119.9201 120.0431 120.0368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 32 32 32 27 27 27 28 28 28 1 1 1 6 6 6 19 19 19 1 1 5 5 19 19 3 3 3 4 4 4 20 20 20 4 4 9 9 4 4 8 8 6 6 23 23 6 6 24 24 12 12 13 13 11 11 13 13 11 11 12 12 10 10 15 15 10 10 14 14 13 13 30 30 13 13 31 31 14 14 33 33 15 15 34 34 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 4 4 4 7 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 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 18 18 18 18 5 6 19 5 21 22 4 7 20 4 7 20 3 7 20 3 7 20 3 7 20 8 9 8 9 8 9 2 21 22 2 21 22 2 21 22 11 23 11 23 12 24 12 24 10 25 10 25 10 26 10 26 8 25 8 25 9 26 9 26 14 15 14 15 16 30 16 30 17 31 17 31 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 35 -162.4983 -41.6 80.2443 -50.2797 73.3166 -169.8832 66.4514 -170.8234 -53.6037 -50.8096 71.9156 -170.8647 -46.0646 -167.9508 73.0769 -166.0884 72.0254 -46.9468 67.6348 -54.2514 -173.2237 139.156 -41.1977 -105.5853 74.061 20.4813 -159.8724 68.3502 -53.1363 -177.4166 -167.4947 71.0187 -53.2615 -48.2002 -169.6867 66.033 179.5263 -0.4481 -0.1215 179.9041 -179.8767 0.0045 -0.2291 179.6521 0.3082 179.9551 -179.7171 -0.0703 0.3922 179.6916 -179.4883 -0.1889 -0.1453 -179.793 179.9262 0.2785 -0.2047 -179.5056 179.7238 0.4229 -121.9862 58.0502 58.0857 -121.8778 179.9042 0.2729 -0.1322 -179.7634 179.9009 0.4124 -0.0627 -179.5512 0.2023 -179.8156 179.833 -0.1849 0.1884 -179.756 179.676 -0.2685 -0.0771 179.8831 179.9408 -0.0989 -0.1189 179.9208 179.8255 -0.1348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 210 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 8801 LenP2D= 28603. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.65D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00310 0.00547 0.00643 0.00796 0.01012 0.01482 0.01725 0.01727 0.02026 0.02049 0.02056 0.02073 0.02080 0.02087 0.02095 0.02103 0.02105 0.02106 0.02108 0.02112 0.02113 0.02117 0.02118 0.02181 0.03439 0.04008 0.04639 0.05096 0.05502 0.05537 0.06008 0.06477 0.08027 0.11429 0.13537 0.15325 0.15917 0.15990 0.15992 0.15993 0.15997 0.15999 0.16000 0.16003 0.16018 0.16044 0.16410 0.17206 0.17359 0.17849 0.20628 0.21136 0.21976 0.22002 0.22009 0.22990 0.23542 0.24048 0.24138 0.24986 0.24999 0.25012 0.27542 0.31073 0.31404 0.32129 0.32183 0.32838 0.33077 0.34617 0.34819 0.34833 0.34887 0.34908 0.34927 0.34939 0.34959 0.35003 0.35570 0.37029 0.39698 0.41577 0.41590 0.41609 0.41864 0.43213 0.44211 0.44933 0.45098 0.45155 0.45211 0.45469 0.45639 0.45893 0.46176 0.47364 0.49525 0.51588 RFO step: Lambda=-2.24816661D-07. 1 2 3 0.00274060 0.00000315 0.00000000 0.00000173 0.00000019 0.00000019 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.80190 1.87208 2.75528 1.90073 2.80518 1.93956 1.94723 2.93327 2.87137 2.10586 2.92796 2.09101 2.67682 2.68287 2.10974 2.08283 2.66438 2.07360 2.66066 2.07074 2.68668 2.69046 2.81760 2.07043 2.07089 2.68830 2.68867 2.66659 2.07109 2.66652 2.07131 2.67266 2.07080 2.67281 2.07077 2.07028 1.89405 1.80800 1.95488 1.96257 1.91962 1.81772 1.95064 1.91117 1.98144 1.89407 1.90609 1.98257 1.86804 1.86023 1.97530 1.88104 1.89165 2.11175 2.10428 2.06703 1.90046 1.93382 1.88143 1.91534 1.94135 1.89145 2.10940 2.08783 2.08591 2.10604 2.08140 2.09575 2.05487 2.11359 2.11473 2.11311 2.08389 2.08563 2.11589 2.08246 2.08434 2.11138 2.11074 2.06106 2.11182 2.08695 2.08397 2.11154 2.08701 2.08410 2.09922 2.08918 2.09474 2.09942 2.08897 2.09474 2.08331 2.10001 2.09987 -3.00063 -0.85473 1.25971 -0.53846 1.56967 -2.64656 1.22347 -2.86658 -0.84532 -0.94879 1.24435 -3.01758 -0.96865 -3.10353 1.08813 -3.09427 1.05404 -1.03749 1.06616 -1.06872 3.12294 2.33673 -0.82251 -1.89669 1.22726 0.21934 -2.93989 0.82746 -1.29198 2.89835 3.02496 0.90553 -1.18733 -1.17277 2.99098 0.89812 3.11489 -0.03641 -0.00943 3.12246 -3.11541 0.02372 0.00898 -3.13507 0.00287 3.10845 -3.12903 -0.02344 -0.00197 3.10564 -3.14109 -0.03348 0.00421 -3.10134 -3.14034 0.03730 -0.00465 -3.11222 3.13990 0.03233 -2.55910 0.58485 0.57944 -2.55980 -3.13911 0.03472 0.00020 -3.10917 3.14021 0.03402 0.00091 -3.10529 -0.00091 -3.13303 3.10851 -0.02362 -0.00130 -3.13139 3.10495 -0.02514 0.00052 3.14123 3.13261 -0.00985 0.00058 -3.14014 3.13063 -0.01009 -0.00003 0.00006 -0.00006 0.00004 0.00000 -0.00004 -0.00004 0.00001 0.00005 0.00001 0.00011 0.00000 -0.00003 -0.00002 0.00004 0.00000 -0.00004 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00009 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00011 0.00003 -0.00001 -0.00001 0.00005 0.00000 -0.00001 -0.00007 0.00002 0.00001 -0.00001 0.00005 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00008 -0.00001 -0.00008 -0.00004 0.00005 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 -0.00003 0.00013 0.00010 -0.00002 -0.00002 -0.00001 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-0.00204 -0.00210 -0.00174 -0.00204 -0.00210 -0.00174 -0.00167 -0.00172 -0.00137 0.00237 0.00211 0.00246 0.00221 0.00221 0.00195 -0.00016 -0.00016 -0.00015 -0.00007 -0.00007 -0.00006 -0.00033 -0.00033 -0.00031 -0.00029 -0.00058 -0.00004 -0.00033 0.00016 0.00010 -0.00009 -0.00015 0.00011 0.00023 0.00040 0.00053 0.00015 0.00022 0.00020 0.00028 -0.00006 -0.00019 -0.00006 -0.00019 -0.00007 -0.00016 -0.00007 -0.00016 0.00195 0.00188 0.00195 0.00188 -0.00009 -0.00011 -0.00002 -0.00005 0.00005 -0.00011 -0.00001 -0.00017 0.00003 0.00015 0.00004 0.00017 0.00005 0.00013 0.00019 0.00028 0.00001 -0.00002 -0.00012 -0.00015 -0.00004 -0.00002 -0.00013 -0.00010 2.80166 1.87219 2.75508 1.90092 2.80512 1.93946 1.94715 2.93333 2.87162 2.10589 2.92831 2.09102 2.67676 2.68280 2.10987 2.08288 2.66432 2.07361 2.66066 2.07072 2.68669 2.69044 2.81794 2.07039 2.07083 2.68830 2.68866 2.66657 2.07105 2.66651 2.07125 2.67259 2.07078 2.67273 2.07075 2.07029 1.89405 1.80763 1.95504 1.96251 1.91952 1.81801 1.95069 1.91133 1.98098 1.89417 1.90598 1.98270 1.86813 1.86041 1.97509 1.88104 1.89147 2.11178 2.10412 2.06715 1.90067 1.93380 1.88119 1.91515 1.94164 1.89139 2.10937 2.08777 2.08600 2.10599 2.08122 2.09597 2.05500 2.11351 2.11467 2.11302 2.08416 2.08546 2.11581 2.08274 2.08414 2.11136 2.11063 2.06120 2.11173 2.08676 2.08425 2.11145 2.08682 2.08438 2.09917 2.08928 2.09469 2.09936 2.08907 2.09469 2.08346 2.09993 2.09980 -3.00178 -0.85623 1.25821 -0.53854 1.56948 -2.64698 1.22364 -2.86652 -0.84534 -0.94857 1.24446 -3.01755 -0.97069 -3.10563 1.08639 -3.09631 1.05194 -1.03923 1.06449 -1.07044 3.12157 2.33909 -0.82040 -1.89423 1.22947 0.22155 -2.93794 0.82729 -1.29214 2.89820 3.02489 0.90545 -1.18739 -1.17310 2.99065 0.89780 3.11460 -0.03699 -0.00947 3.12213 -3.11526 0.02382 0.00889 -3.13521 0.00298 3.10869 -3.12863 -0.02292 -0.00183 3.10586 -3.14089 -0.03320 0.00416 -3.10153 -3.14040 0.03711 -0.00472 -3.11238 3.13983 0.03217 -2.55715 0.58673 0.58138 -2.55792 -3.13919 0.03461 0.00017 -3.10922 3.14026 0.03391 0.00089 -3.10546 -0.00088 -3.13288 3.10855 -0.02345 -0.00126 -3.13126 3.10514 -0.02486 0.00052 3.14122 3.13249 -0.01000 0.00053 -3.14016 3.13050 -0.01019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000024 0.008849 0.002741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.848801e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 4 29 7 32 5 27 28 5 6 19 7 20 8 9 21 22 11 23 12 24 11 12 13 25 26 14 15 16 30 17 31 18 33 18 34 35 1.4827 0.9907 1.458 1.0058 1.4844 1.0264 1.0304 1.5522 1.5195 1.1144 1.5494 1.1065 1.4165 1.4197 1.1164 1.1022 1.4099 1.0973 1.408 1.0958 1.4217 1.4237 1.491 1.0956 1.0959 1.4226 1.4228 1.4111 1.096 1.4111 1.0961 1.4143 1.0958 1.4144 1.0958 1.0955 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 7 5 5 27 1 1 1 5 5 6 3 3 3 4 4 7 4 4 8 2 2 2 5 5 21 6 6 11 6 6 12 11 11 12 8 8 10 9 9 10 10 10 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 29 32 27 28 28 5 6 19 6 19 19 4 7 20 7 20 20 8 9 9 5 21 22 21 22 22 11 23 23 12 24 24 12 13 13 10 25 25 10 26 26 14 15 15 16 30 30 17 31 31 18 33 33 18 34 34 17 35 35 108.521 103.5909 112.0065 112.4469 109.9863 104.1477 111.7635 109.5019 113.528 108.5221 109.2111 113.593 107.031 106.5834 113.1764 107.7759 108.3835 120.9944 120.5663 118.4319 108.8885 110.7996 107.7978 109.7407 111.2314 108.3723 120.8596 119.6241 119.514 120.6672 119.2553 120.0773 117.7354 121.0996 121.1648 121.0721 119.3983 119.4978 121.2313 119.3163 119.4241 120.9732 120.9366 118.09 120.9985 119.5734 119.4026 120.9821 119.5768 119.4104 120.2765 119.7012 120.02 120.2881 119.689 120.0196 119.3647 120.3215 120.3139 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 29 29 29 32 32 32 27 27 27 28 28 28 1 1 1 6 6 6 19 19 19 1 1 5 5 19 19 3 3 3 4 4 4 20 20 20 4 4 9 9 4 4 8 8 6 6 23 23 6 6 24 24 12 12 13 13 11 11 13 13 11 11 12 12 10 10 15 15 10 10 14 14 13 13 30 30 13 13 31 31 14 14 33 33 15 15 34 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 4 4 4 7 7 7 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 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 18 18 18 5 6 19 5 21 22 4 7 20 4 7 20 3 7 20 3 7 20 3 7 20 8 9 8 9 8 9 2 21 22 2 21 22 2 21 22 11 23 11 23 12 24 12 24 10 25 10 25 10 26 10 26 8 25 8 25 9 26 9 26 14 15 14 15 16 30 16 30 17 31 17 31 18 33 18 33 18 34 18 34 17 35 17 35 16 35 16 -171.9232 -48.9727 72.1759 -30.8513 89.9354 -151.6367 70.0994 -164.2427 -48.4333 -54.3616 71.2963 -172.8943 -55.4995 -177.8189 62.3453 -177.2886 60.392 -59.4438 61.0863 -61.2331 178.9311 133.8845 -47.1263 -108.6723 70.3169 12.5675 -168.4433 47.4098 -74.0249 166.063 173.3176 51.8829 -68.0292 -67.1949 171.3704 51.4583 178.47 -2.0862 -0.5403 178.9036 -178.5001 1.3591 0.5145 -179.6262 0.1642 178.1012 -179.2802 -1.3432 -0.113 177.9398 -179.9712 -1.9183 0.2414 -177.6937 -179.928 2.137 -0.2666 -178.3174 179.9029 1.8522 -146.6255 33.5095 33.1993 -146.6657 -179.8576 1.9892 0.0112 -178.1421 179.9207 1.949 0.0519 -177.9198 -0.0519 -179.5096 178.1045 -1.3532 -0.0746 -179.4157 177.9004 -1.4407 0.0296 179.9795 179.4855 -0.5646 0.033 -179.9169 179.372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.16599999999988 AuxInfo=1/0/N:18,16,17,14,15,11,12,8,9,7,13,10,6,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:35OONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s5;s6;s6;;s8s10;s9s10;s10;s13;s13;s14;s15;s16s17;s4;s5;s7;s7;s8;s9;s11;s12;s3;s3;s1;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.793067 0.000000 2.690019 2.953543 0.000000 1.444439 3.795274 2.533222 0.000000 2.353367 2.439861 1.485482 1.556969 0.000000 2.437892 4.323934 3.855614 1.509002 2.549819 0.000000 3.732389 1.428964 2.464256 2.545443 1.544316 3.151362 0.000000 3.638092 4.793436 4.852564 2.522606 3.516232 1.401671 3.566289 0.000000 2.883738 4.941378 4.483122 2.523589 3.236613 1.402080 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1.17436 0.81398 0.75272 0.54136 0.93128 0.91866 0.77790 0.10505 0.15485 0.24125 1.17439 0.81412 0.75591 0.50922 0.92847 0.92212 0.77008 0.04607 0.06976 0.23648 1.17439 0.81411 0.75602 0.50992 0.92244 0.92903 0.76902 -0.00374 0.12776 0.22737 1.17439 0.81415 0.75556 0.52035 0.94172 0.90622 0.77298 0.14591 -0.01127 0.22294 0.51650 0.27252 0.50720 0.22897 0.51789 0.30621 0.51574 0.25159 0.51913 0.23694 0.51552 0.21433 0.51801 0.22933 0.51779 0.22929 0.50188 0.20012 0.51012 0.23395 0.49047 0.16070 0.51892 0.23150 0.51837 0.22910 0.48134 0.16738 0.51938 0.25010 0.51920 0.24940 0.51930 0.24707 -1.5068 -3.0954 1.3101 3.6835 -101.2995 -109.7993 -102.8784 -11.3023 6.6256 4.2552 3.3596 -5.1402 1.7807 -11.3023 6.6256 4.2552 -78.3786 -46.1771 1.9967 -50.4539 -30.6933 14.2216 17.0001 -4.2944 0.1622 -10.6064 -7095.6603 -1008.6467 -419.2380 -154.1038 132.7880 -163.6812 -51.1484 -42.3637 -53.9909 -1465.1167 -1372.9123 -240.8299 14.2606 -16.0888 0.6005 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 0 226.16599999999988 AuxInfo=1/0/N:18,16,17,14,15,11,12,8,9,7,13,10,6,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:35OONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s5;s6;s6;;s8s10;s9s10;s10;s13;s13;s14;s15;s16s17;s4;s5;s7;s7;s8;s9;s11;s12;s3;s3;s1;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.833651 0.000000 2.827699 2.701909 0.000000 1.482701 3.844294 2.541139 0.000000 2.394340 2.447281 1.484439 1.552222 0.000000 2.485525 4.476230 3.893081 1.519466 2.569284 0.000000 3.815931 1.458031 2.439576 2.589040 1.549411 3.110292 0.000000 3.677122 5.058187 4.868594 2.555776 3.582588 1.416511 3.622905 0.000000 2.981723 5.057490 4.591284 2.553116 3.245554 1.419716 3.896817 2.436609 0.000000 5.138120 6.488648 6.633909 4.389517 5.190483 2.870290 5.251082 2.465435 2.467404 0.000000 4.842476 6.033351 6.153216 3.853867 4.776204 2.458304 4.679578 1.409931 2.815942 1.421729 0.000000 4.335473 6.031038 5.933954 3.849344 4.526540 2.457038 4.892662 2.812501 1.407963 1.423733 2.435646 0.000000 6.588987 7.748674 8.092589 5.880475 6.633277 4.361299 6.584614 3.833512 3.834955 1.491012 2.536595 2.539141 0.000000 7.188880 8.776679 8.941659 6.727808 7.510279 5.238345 7.652009 4.952090 4.423437 2.535756 3.767834 3.040754 1.422587 0.000000 7.621290 8.177547 8.850634 6.719874 7.386683 5.235991 7.061909 4.422666 4.953252 2.535466 3.039176 3.770252 1.422782 2.440108 0.000000 8.599147 10.007716 10.316857 8.118958 8.871523 6.618727 8.924349 6.232729 5.820756 3.833651 4.953908 4.425728 2.466304 1.411099 2.819623 0.000000 8.963926 9.486646 10.238134 8.112309 8.767207 6.616776 8.423717 5.820417 6.233244 3.833333 4.424351 4.955804 2.466242 2.819355 1.411063 2.441848 0.000000 9.404271 10.334438 10.911199 8.737212 9.438877 7.218105 9.273475 6.605538 6.605786 4.347825 5.226456 5.228024 2.856815 2.450281 2.450459 1.414312 1.414389 0.000000 2.131530 4.115287 2.798014 1.114374 2.179496 2.159846 2.833207 2.632254 3.453209 4.875828 4.037815 4.612473 6.340624 7.297214 7.036922 8.658324 8.439769 9.171163 0.000000 2.616208 2.738881 2.089387 2.163906 1.106515 2.791340 2.169434 4.000019 2.947814 5.103369 4.995325 4.198225 6.482176 7.214236 7.341009 8.562282 8.669698 9.220933 3.080398 0.000000 4.111002 2.127986 2.805961 2.779865 2.194453 3.365887 1.116429 3.534074 4.445432 5.519861 4.676601 5.396256 6.848161 8.017216 7.201747 9.272690 8.577010 9.527871 2.567253 3.092960 0.000000 4.225485 2.079201 3.403063 2.923270 2.202808 2.873462 1.102189 3.222830 3.458981 4.468810 4.014999 4.205084 5.704255 6.799301 6.115463 8.017309 7.446066 8.307608 3.311864 2.468268 1.799145 0.000000 3.973925 5.082795 4.860979 2.763749 3.773513 2.178810 3.649143 1.097301 3.434003 3.453341 2.171706 3.909709 4.707060 5.891052 5.087793 7.110509 6.459864 7.361333 2.379344 4.445879 3.224600 3.455242 0.000000 2.740947 5.066795 4.341430 2.750714 3.170494 2.176441 4.107756 3.429633 1.095787 3.457578 3.911728 2.174751 4.712537 5.092553 5.896774 6.464607 7.115991 7.366477 3.809497 2.580013 4.821053 3.827180 4.340058 0.000000 5.767153 6.714373 6.976368 4.723805 5.647956 3.444105 5.376434 2.169070 3.911081 2.180752 1.095624 3.432647 2.750704 4.054373 2.772859 5.026973 4.063346 5.038081 4.710789 5.968666 5.201175 4.708869 2.488419 5.006814 0.000000 5.010381 6.674552 6.616583 4.718234 5.252497 3.443568 5.675890 3.908024 2.166615 2.181952 3.432191 1.095866 2.752751 2.771696 4.057505 4.062185 5.029008 5.038448 5.576464 4.728609 6.299633 4.959806 5.005301 2.493920 4.344670 0.000000 2.595839 3.574979 1.026372 2.865134 2.097334 4.237702 3.348042 5.374018 4.745879 6.989624 6.636741 6.136950 8.449984 9.167742 9.333382 10.561246 10.705559 11.269926 3.262198 2.337644 3.786980 4.206919 5.464988 4.294699 7.527090 6.722034 0.000000 3.125167 3.127046 1.030429 2.756346 2.105573 4.194508 2.762904 4.960492 5.130209 6.996378 6.324091 6.455698 8.469487 9.395282 9.153204 10.769984 10.559345 11.304724 2.587136 2.974616 2.707450 3.807476 4.727983 5.029581 7.039327 7.240705 1.684693 0.000000 0.990660 5.709629 3.779934 2.028047 3.268927 2.589733 4.576443 3.608520 3.027274 4.941928 4.660606 4.223982 6.335692 6.849826 7.418175 8.243985 8.722048 9.093505 2.467399 3.483727 4.766440 4.867563 3.928923 2.926072 5.540524 4.902667 3.544642 3.957510 0.000000 6.704413 8.755559 8.652021 6.458535 7.279393 5.048950 7.635874 5.024422 4.060859 2.750384 4.054112 2.772437 2.182630 1.095972 3.436656 2.170454 3.914965 3.438314 7.117900 6.901252 8.074863 6.871543 6.026315 4.559340 4.549959 2.290485 8.759620 9.153214 6.319692 0.000000 7.509613 7.625260 8.472097 6.443352 7.037073 5.044479 6.525417 4.060578 5.025388 2.749919 2.772286 4.056134 2.182937 3.436708 1.096087 3.915275 2.170600 3.438577 6.641349 7.115638 6.552713 5.585492 4.556297 6.031494 2.296270 4.553410 9.055647 8.699429 7.384399 4.348458 0.000000 4.565045 1.005825 2.038167 3.823160 2.338024 4.743896 1.956214 5.490968 5.335882 7.041244 6.590065 6.459557 8.373945 9.338383 8.911605 10.620482 10.247298 11.039638 4.083024 2.654275 2.532656 2.826465 5.486372 5.191994 7.326441 7.085753 2.839467 2.505155 5.505322 9.217407 8.407235 0.000000 9.180956 10.832633 11.025519 8.842372 9.607597 7.375477 9.770281 7.111044 6.461106 4.707955 5.893283 5.091603 3.454376 2.173557 3.915405 1.095820 3.437113 2.179878 9.436459 9.224531 10.172276 8.887273 8.022651 6.981957 6.028917 4.558047 11.190340 11.519559 8.784054 2.492218 5.011089 11.402081 0.000000 9.782781 9.957200 10.891533 8.831405 9.432732 7.372330 8.940165 6.461160 7.111270 4.707480 5.090823 5.894934 3.454285 3.915109 2.173378 3.437076 1.095804 2.179930 9.078646 9.397060 9.018275 7.948534 6.978017 8.027930 4.561007 6.031094 11.429450 11.165775 9.572709 5.010763 2.492169 10.771758 4.346264 0.000000 10.489878 11.360306 11.996789 9.832733 10.521986 8.313646 10.328400 7.685112 7.685022 5.443368 6.297173 6.298449 3.952359 3.443894 3.443970 2.182881 2.182869 1.095544 10.260538 10.288094 10.580005 9.345125 8.414557 8.419431 6.045318 6.045133 12.355740 12.394567 10.165694 4.342710 4.342831 12.084874 2.515658 2.515597 0.000000 1.0824668 0.1597506 0.1505075 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= 205 205 205 205 205 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 8754 LenP2D= 28408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.58D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -785.638007145374 -785.724442239436 -0.086435094062 -785.925237705952 -0.200795466516 -785.937502587247 -0.012264881295 -785.942973735262 -0.005471148015 -785.943447102104 -0.000473366842 -785.943464530001 -0.000017427896 -785.943471442267 -0.000006912267 -785.943633798918 -0.000162356651 -785.943634022436 -0.000000223517 -785.943634016821 0.000000005615 -785.943634195569 -0.000000178748 -785.943634203222 -0.000000007653 -785.943634203712 -0.000000000490 -785.943634203786 -0.000000000074 -785.943634203803 -0.000000000017 -785.943634204 16 7.827060753070e+02 -4.275719807809e+03 1.485100510402e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.92812323e-01 -1.21783140e+00 5.15452629e-01 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011382249 -0.015267607 -0.016234620 0.006941520 0.022531234 -0.012600046 -0.006582332 0.007210443 -0.006830161 0.001683766 0.002390267 -0.000906632 -0.000562104 0.004047210 0.006942588 0.012115106 -0.000665213 0.008450225 -0.008181824 -0.000673043 -0.005891770 0.000450957 0.001356481 0.005457835 0.003621856 -0.003296414 -0.009309616 -0.010221212 0.001713757 -0.000360424 -0.001430245 0.005061924 0.005610399 -0.000830546 -0.003701379 -0.005478842 0.009948286 -0.001704511 0.000852579 0.000420489 -0.004925529 -0.004101386 0.001581424 0.004977387 0.004279091 -0.006220013 -0.008004091 -0.003439143 -0.003923637 0.009617910 0.002675853 -0.010756996 0.001702894 -0.000764610 -0.002656879 0.008999820 0.001673379 0.003331768 -0.002006165 0.011222403 -0.000243670 -0.008099466 0.006799038 0.001776917 -0.006166458 0.002838346 0.003274064 -0.000108535 0.004130070 0.001802845 -0.000862666 -0.001927063 -0.002900739 0.000718957 0.002704380 -0.002443725 0.000034700 -0.003025504 0.000658451 -0.003315668 -0.007759014 0.006009810 0.000224149 0.012911519 -0.006392662 -0.007275957 0.002798539 0.002467582 -0.004148131 -0.000435242 0.003339631 0.002945611 0.000787669 0.002438885 -0.004795042 -0.000300516 -0.003038552 -0.003562752 -0.001122453 -0.001863131 0.004255654 0.000719316 -0.004997340 0.000790229 -0.000366185 0.022531234 0.005975899 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -785.957037917601 -785.957109402586 -0.000071484985 -785.957109497297 -0.000000094711 -785.957165264595 -0.000055767298 -785.957165141827 0.000000122768 -785.957165604075 -0.000000462248 -785.957165649095 -0.000000045020 -785.957165657201 -0.000000008106 -785.957165657421 -0.000000000220 -785.957165657495 -0.000000000074 -785.957165657472 0.000000000023 -785.957165657 11 7.819696908066e+02 -4.249381035511e+03 1.472282191395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.770755 -18.727295 -13.990942 -9.964331 -9.936729 -9.930749 -9.926314 -9.923617 -9.923231 -9.917240 -9.915020 -9.914686 -9.914353 -9.912260 -9.912126 -9.911596 -9.911096 -9.910958 -0.937919 -0.903151 -0.812636 -0.797230 -0.777116 -0.723663 -0.687508 -0.685276 -0.678354 -0.652170 -0.605450 -0.569534 -0.564406 -0.542944 -0.534035 -0.521461 -0.485171 -0.477965 -0.460943 -0.437993 -0.432202 -0.418340 -0.412038 -0.401089 -0.399393 -0.393112 -0.390386 -0.385026 -0.376511 -0.374300 -0.346500 -0.342811 -0.338669 -0.325421 -0.318760 -0.317563 -0.307886 -0.299514 -0.290498 -0.260362 -0.253901 -0.238997 -0.234306 -0.231616 -0.214530 -0.200070 -0.191080 -0.071696 -0.050342 -0.041888 -0.019775 0.038134 0.061605 0.070670 0.082587 0.085840 0.093512 0.101414 0.108018 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2.986693 3.083375 4.883458 4.692874 57.410777 57.408763 57.415129 57.409974 57.406709 57.408119 57.402458 57.398802 57.392251 57.383526 57.396741 57.396277 57.400409 57.383904 57.378794 80.072833 105.848779 105.850360 7.819696908066D+02 PT2443.500S 2018-04-10T10:24:22.000+02:00 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 35 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.457488 -0.435572 -0.548953 -0.278991 -0.201196 0.445492 -0.328596 -0.455038 -0.401558 0.327911 -0.410195 -0.408845 0.320322 -0.414779 -0.411402 -0.226616 -0.226314 -0.242939 0.210982 0.263837 0.175897 0.232676 0.243929 0.270152 0.252661 0.252917 0.298004 0.255928 0.348826 0.249578 0.252533 0.351277 0.230524 0.231407 0.233628 0.00000 -9.93075 -9.92631 -9.92362 -9.92323 -9.91724 -9.91502 -9.91469 -9.91435 -9.91226 -9.91213 -9.91160 -9.91110 -9.91096 -0.93792 -0.90315 -0.81264 -0.79723 -0.77712 -0.72366 -0.68751 -0.68528 -0.67835 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 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1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13236 0.85946 0.94329 0.92862 1.22188 0.95998 1.25125 0.44785 0.23103 0.47845 1.13236 0.85948 0.94603 0.90698 1.03744 1.14818 1.25146 0.26398 0.42973 0.47469 1.15935 0.83111 0.83330 0.79063 0.95294 1.11114 1.00129 0.24500 0.44318 0.22996 1.17445 0.81392 0.73609 0.63419 0.88988 0.74384 0.91240 0.12581 0.04524 0.19185 1.17439 0.81408 0.73475 0.55152 0.77462 0.88158 0.92630 0.03828 0.06335 0.23625 1.17438 0.81396 0.75309 0.41021 0.89484 0.79190 0.90528 -0.14015 0.20479 -0.25890 1.17440 0.81421 0.74139 0.60896 0.87795 0.81975 0.88934 0.15624 0.08807 0.13306 1.17438 0.81400 0.74874 0.57139 0.91957 0.77846 0.91595 0.13040 0.23243 0.17645 1.17437 0.81397 0.74899 0.56243 0.92339 0.77802 0.91345 0.09065 0.24188 0.14442 1.17437 0.81386 0.75508 0.45950 0.90504 0.78468 0.90628 -0.11062 0.19100 -0.23037 1.17438 0.81398 0.74955 0.56836 0.92020 0.77761 0.91589 0.10460 0.24214 0.12781 1.17438 0.81397 0.74915 0.57706 0.92054 0.77414 0.91882 0.08074 0.23213 0.15644 1.17437 0.81386 0.75486 0.44738 0.90169 0.86485 0.83166 -0.11354 -0.09049 0.07297 1.17438 0.81401 0.75131 0.55918 0.91790 0.87361 0.82022 0.06837 0.20299 0.21489 1.17439 0.81401 0.75140 0.55973 0.92213 0.86676 0.82256 0.09223 0.16415 0.22753 1.17442 0.81413 0.75487 0.52750 0.91775 0.86298 0.82307 0.04088 0.12361 0.19568 1.17442 0.81413 0.75493 0.52769 0.91361 0.86939 0.82073 0.01491 0.16790 0.17703 1.17442 0.81416 0.75587 0.53185 0.93409 0.85138 0.81557 0.14895 0.07215 0.14214 0.51589 0.29086 0.51489 0.22088 0.51431 0.32495 0.51596 0.25580 0.51563 0.25066 0.51364 0.22611 0.51631 0.24290 0.51615 0.24343 0.49639 0.19374 0.50033 0.23137 0.48669 0.16640 0.51685 0.24529 0.51663 0.24406 0.46675 0.17029 0.51602 0.25737 0.51597 0.25696 0.51571 0.25324 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 35 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.454169 -0.450333 -0.597909 -0.267657 -0.195120 0.450596 -0.303365 -0.461779 -0.391572 0.351172 -0.394495 -0.397369 0.342378 -0.396855 -0.394876 -0.234878 -0.234739 -0.240590 0.193249 0.264230 0.160739 0.228232 0.233706 0.260249 0.240797 0.240414 0.309879 0.268307 0.346905 0.237862 0.239303 0.362963 0.226610 0.227064 0.231052 0.00000 -7.55706193e-01 -1.34868515e+00 7.82938983e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9208 -3.4280 1.9900 4.4047 -101.7989 -114.8023 -101.2241 -16.2633 9.7464 7.5823 4.1428 -8.8605 4.7177 -16.2633 9.7464 7.5823 -85.6989 -50.9905 3.0943 -59.3866 -54.7453 23.3496 4.0835 -6.8057 12.5447 -10.7104 -7244.9814 -964.7797 -497.5446 -343.9085 223.6085 -181.2623 -33.1429 13.8699 -33.9746 -1666.4102 -1387.0039 -237.4850 108.1622 35.4452 -4.0354 0 -785.9571657 4.746E-9 3.614E-5 3.080096,-6.5875723,3.5074763,-12.0913542,7.2462063,5.637285 C01 [X(C15H17N1O2)] -0.7557062 -1.3486852 0.782939 @ -0.000011080 0.000065052 -0.000017464 -0.000118957 0.000102300 -0.000006428 0.000007578 -0.000063249 -0.000011919 0.000111659 -0.000079334 -0.000027051 0.000063951 -0.000050126 0.000018200 -0.000078595 0.000041373 0.000009848 0.000006236 0.000021130 -0.000088429 -0.000028110 0.000026865 -0.000040553 -0.000022446 -0.000009646 -0.000002308 0.000084468 -0.000014890 -0.000001560 0.000047037 -0.000007141 0.000051740 0.000039672 -0.000008115 -0.000025525 -0.000084202 0.000011343 -0.000007853 -0.000042392 -0.000032123 -0.000022785 -0.000026017 0.000041744 0.000013530 0.000001266 0.000013709 0.000005248 -0.000007319 -0.000017133 -0.000005818 0.000057413 -0.000010014 0.000010479 -0.000013654 -0.000009258 0.000010922 -0.000013819 0.000010186 0.000004200 0.000015253 -0.000008411 0.000042179 0.000016799 0.000063885 -0.000000095 0.000008394 -0.000014408 -0.000000334 0.000019482 0.000004605 0.000017948 -0.000006375 0.000003277 -0.000025945 -0.000011555 0.000005788 0.000027951 0.000005408 0.000033174 0.000039259 -0.000017178 0.000001878 -0.000036955 -0.000022236 -0.000046453 0.000031968 0.000013028 0.000016365 0.000017503 0.000005777 -0.000026450 -0.000015033 0.000012608 -0.000061868 0.000035813 -0.000004245 0.000005195 0.000011518 -0.000006646 -0.000007003 -0.000011772 -0.000001205 -0.000002249 -0.000000481 226.16599999999988 AuxInfo=1/0/N:18,16,17,14,15,11,12,8,9,7,13,10,6,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:35OONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s5;s6;s6;;s8s10;s9s10;s10;s13;s13;s14;s15;s16s17;s4;s5;s7;s7;s8;s9;s11;s12;s3;s3;s1;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000292099 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.16599999999988 0 1 AuxInfo=1/0/N:18,16,17,14,15,11,12,8,9,7,13,10,6,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:35OONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s5;s6;s6;;s8s10;s9s10;s10;s13;s13;s14;s15;s16s17;s4;s5;s7;s7;s8;s9;s11;s12;s3;s3;s1;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18687.inp" -scrdir="/scratch/" chk=000292099-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292099 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000235 0.000067 0.065652 0.020218 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.969508e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1209.1719810769 214 500 214 65 65 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 35 35 35 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 0 226.16599999999988 AuxInfo=1/0/N:18,16,17,14,15,11,12,8,9,7,13,10,6,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:35OONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s5;s6;s6;;s8s10;s9s10;s10;s13;s13;s14;s15;s16s17;s4;s5;s7;s7;s8;s9;s11;s12;s3;s3;s1;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.833651 0.000000 2.827699 2.701909 0.000000 1.482701 3.844294 2.541140 0.000000 2.394340 2.447281 1.484439 1.552222 0.000000 2.485525 4.476231 3.893081 1.519466 2.569284 0.000000 3.815931 1.458032 2.439576 2.589039 1.549410 3.110291 0.000000 3.677122 5.058187 4.868594 2.555775 3.582588 1.416510 3.622905 0.000000 2.981723 5.057490 4.591285 2.553116 3.245555 1.419716 3.896816 2.436609 0.000000 5.138121 6.488649 6.633909 4.389518 5.190483 2.870290 5.251082 2.465436 2.467404 0.000000 4.842477 6.033351 6.153216 3.853868 4.776205 2.458304 4.679578 1.409932 2.815943 1.421730 0.000000 4.335473 6.031039 5.933955 3.849345 4.526541 2.457039 4.892662 2.812501 1.407963 1.423732 2.435646 0.000000 6.588986 7.748674 8.092590 5.880475 6.633277 4.361299 6.584614 3.833512 3.834954 1.491011 2.536595 2.539140 0.000000 7.188880 8.776679 8.941659 6.727808 7.510279 5.238345 7.652008 4.952090 4.423437 2.535755 3.767834 3.040754 1.422586 0.000000 7.621290 8.177547 8.850634 6.719874 7.386683 5.235991 7.061908 4.422667 4.953252 2.535465 3.039176 3.770251 1.422782 2.440107 0.000000 8.599148 10.007716 10.316857 8.118958 8.871523 6.618727 8.924349 6.232729 5.820755 3.833650 4.953908 4.425728 2.466304 1.411099 2.819623 0.000000 8.963926 9.486646 10.238134 8.112309 8.767207 6.616776 8.423717 5.820418 6.233244 3.833333 4.424351 4.955804 2.466242 2.819355 1.411063 2.441848 0.000000 9.404271 10.334438 10.911199 8.737211 9.438877 7.218105 9.273474 6.605538 6.605785 4.347824 5.226456 5.228024 2.856815 2.450280 2.450458 1.414312 1.414390 0.000000 2.131530 4.115286 2.798014 1.114374 2.179497 2.159846 2.833207 2.632253 3.453209 4.875829 4.037815 4.612474 6.340624 7.297214 7.036922 8.658324 8.439769 9.171163 0.000000 2.616207 2.738882 2.089388 2.163906 1.106515 2.791340 2.169433 4.000019 2.947814 5.103369 4.995326 4.198225 6.482175 7.214236 7.341009 8.562282 8.669698 9.220933 3.080398 0.000000 4.111002 2.127986 2.805961 2.779865 2.194453 3.365887 1.116429 3.534074 4.445432 5.519861 4.676601 5.396256 6.848160 8.017216 7.201747 9.272690 8.577010 9.527871 2.567253 3.092961 0.000000 4.225484 2.079202 3.403063 2.923269 2.202808 2.873462 1.102188 3.222830 3.458981 4.468810 4.014999 4.205084 5.704255 6.799301 6.115463 8.017309 7.446066 8.307608 3.311863 2.468268 1.799145 0.000000 3.973926 5.082795 4.860980 2.763749 3.773514 2.178810 3.649143 1.097301 3.434003 3.453342 2.171707 3.909709 4.707060 5.891052 5.087794 7.110509 6.459864 7.361333 2.379344 4.445879 3.224600 3.455241 0.000000 2.740947 5.066795 4.341430 2.750713 3.170494 2.176442 4.107755 3.429633 1.095787 3.457579 3.911728 2.174751 4.712537 5.092553 5.896774 6.464607 7.115991 7.366476 3.809497 2.580012 4.821053 3.827179 4.340058 0.000000 5.767153 6.714373 6.976368 4.723804 5.647957 3.444105 5.376433 2.169071 3.911081 2.180752 1.095623 3.432647 2.750705 4.054374 2.772860 5.026973 4.063347 5.038081 4.710789 5.968666 5.201174 4.708869 2.488419 5.006814 0.000000 5.010381 6.674551 6.616583 4.718234 5.252497 3.443568 5.675889 3.908024 2.166615 2.181952 3.432191 1.095866 2.752751 2.771697 4.057505 4.062186 5.029009 5.038448 5.576464 4.728608 6.299633 4.959806 5.005302 2.493920 4.344671 0.000000 2.595838 3.574979 1.026373 2.865134 2.097334 4.237702 3.348042 5.374017 4.745879 6.989625 6.636742 6.136950 8.449983 9.167742 9.333382 10.561246 10.705559 11.269925 3.262198 2.337644 3.786981 4.206919 5.464988 4.294699 7.527090 6.722033 0.000000 3.125167 3.127046 1.030428 2.756346 2.105572 4.194508 2.762904 4.960491 5.130210 6.996378 6.324092 6.455698 8.469486 9.395282 9.153205 10.769984 10.559345 11.304723 2.587136 2.974616 2.707451 3.807476 4.727983 5.029580 7.039327 7.240704 1.684692 0.000000 0.990660 5.709629 3.779934 2.028048 3.268927 2.589733 4.576443 3.608519 3.027274 4.941928 4.660606 4.223981 6.335691 6.849826 7.418175 8.243985 8.722048 9.093504 2.467400 3.483726 4.766441 4.867562 3.928923 2.926072 5.540523 4.902667 3.544642 3.957510 0.000000 6.704414 8.755559 8.652022 6.458535 7.279394 5.048951 7.635874 5.024423 4.060859 2.750385 4.054112 2.772437 2.182630 1.095973 3.436656 2.170454 3.914966 3.438314 7.117901 6.901252 8.074864 6.871543 6.026315 4.559340 4.549960 2.290486 8.759620 9.153214 6.319692 0.000000 7.509614 7.625260 8.472098 6.443352 7.037074 5.044479 6.525416 4.060579 5.025388 2.749919 2.772286 4.056134 2.182938 3.436708 1.096088 3.915276 2.170601 3.438577 6.641349 7.115638 6.552713 5.585492 4.556297 6.031494 2.296271 4.553410 9.055647 8.699429 7.384399 4.348459 0.000000 4.565045 1.005825 2.038167 3.823159 2.338023 4.743897 1.956214 5.490967 5.335882 7.041244 6.590066 6.459557 8.373945 9.338383 8.911605 10.620482 10.247299 11.039638 4.083024 2.654276 2.532656 2.826465 5.486373 5.191993 7.326441 7.085752 2.839467 2.505155 5.505322 9.217407 8.407235 0.000000 9.180957 10.832633 11.025519 8.842373 9.607598 7.375477 9.770281 7.111045 6.461106 4.707955 5.893283 5.091603 3.454376 2.173557 3.915404 1.095820 3.437113 2.179877 9.436460 9.224531 10.172276 8.887273 8.022651 6.981957 6.028917 4.558048 11.190340 11.519559 8.784054 2.492218 5.011089 11.402081 0.000000 9.782781 9.957200 10.891533 8.831404 9.432732 7.372329 8.940165 6.461160 7.111270 4.707479 5.090822 5.894934 3.454285 3.915108 2.173378 3.437076 1.095803 2.179930 9.078646 9.397060 9.018274 7.948534 6.978016 8.027929 4.561007 6.031094 11.429449 11.165775 9.572708 5.010763 2.492169 10.771758 4.346264 0.000000 10.489878 11.360306 11.996789 9.832733 10.521986 8.313646 10.328400 7.685112 7.685022 5.443368 6.297173 6.298449 3.952359 3.443894 3.443970 2.182880 2.182870 1.095544 10.260539 10.288094 10.580005 9.345125 8.414557 8.419432 6.045319 6.045134 12.355741 12.394567 10.165694 4.342710 4.342832 12.084874 2.515658 2.515598 0.000000 C15H17NO2 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 0 226.16599999999988 AuxInfo=1/0/N:18,16,17,14,15,11,12,8,9,7,13,10,6,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:35OONCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s1;s3s4;s4;s2s5;s6;s6;;s8s10;s9s10;s10;s13;s13;s14;s15;s16s17;s4;s5;s7;s7;s8;s9;s11;s12;s3;s3;s1;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0824669 0.1597506 0.1505075 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51789 LenC2= 8754 LenP2D= 28408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 6.58D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 205 205 205 205 205 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -785.673489911289 -785.749247712771 -0.075757801482 -785.935634509287 -0.186386796516 -785.950096683893 -0.014462174606 -785.956546693283 -0.006450009390 -785.957131327242 -0.000584633959 -785.957149426753 -0.000018099511 -785.957156162541 -0.000006735788 -785.957158245234 -0.000002082693 -785.957158202853 0.000000042381 -785.957158439254 -0.000000236401 -785.957158538297 -0.000000099043 -785.957158547870 -0.000000009573 -785.957158548299 -0.000000000429 -785.957158548349 -0.000000000050 -785.957158548336 0.000000000013 -785.957158548 16 7.819697348592e+02 -4.249381114104e+03 1.472282239620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605944. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.69D-15 1.00D-09 XBig12= 5.92D+02 1.54D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.69D-15 1.00D-09 XBig12= 8.82D+01 1.98D+00. 105 vectors produced by pass 2 Test12= 9.69D-15 1.00D-09 XBig12= 2.84D-01 5.65D-02. 105 vectors produced by pass 3 Test12= 9.69D-15 1.00D-09 XBig12= 1.36D-04 1.08D-03. 73 vectors produced by pass 4 Test12= 9.69D-15 1.00D-09 XBig12= 4.23D-08 2.54D-05. 4 vectors produced by pass 5 Test12= 9.69D-15 1.00D-09 XBig12= 4.18D-12 1.45D-07. 1 vectors produced by pass 6 Test12= 9.69D-15 1.00D-09 XBig12= 1.32D-15 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 498 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.102 -15.799 143.982 12.005 24.638 123.294 475.314 -37.910 274.942 28.238 80.958 242.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2197.700S 2018-04-10T10:33:40.000+02:00 -18.77076 -18.72730 -13.99095 -9.96433 -9.93674 -9.93076 -9.92631 -9.92361 -9.92322 -9.91723 -9.91501 -9.91468 -9.91435 -9.91225 -9.91212 -9.91159 -9.91109 -9.91095 -0.93792 -0.90315 -0.81264 -0.79723 -0.77711 -0.72366 -0.68751 -0.68528 -0.67835 -0.65217 -0.60545 -0.56953 -0.56441 -0.54294 -0.53403 -0.52146 -0.48517 -0.47797 -0.46094 -0.43799 -0.43220 -0.41834 -0.41204 -0.40109 -0.39939 -0.39311 -0.39039 -0.38503 -0.37651 -0.37430 -0.34650 -0.34281 -0.33867 -0.32542 -0.31876 -0.31756 -0.30788 -0.29951 -0.29050 -0.26036 -0.25390 -0.23899 -0.23431 -0.23161 -0.21453 -0.20007 -0.19108 -0.07169 -0.05034 -0.04188 -0.01977 0.03813 0.06160 0.07068 0.08259 0.08584 0.09351 0.10142 0.10802 0.11619 0.12128 0.12701 0.12874 0.13234 0.13650 0.14110 0.14281 0.16558 0.16774 0.17338 0.17517 0.18130 0.19041 0.19095 0.20243 0.21076 0.21412 0.21694 0.21812 0.23110 0.24051 0.25889 0.27312 0.27613 0.28658 0.29241 0.29850 0.30117 0.31609 0.32422 0.32862 0.33453 0.33640 0.34577 0.34651 0.35608 0.36027 0.36777 0.37298 0.37382 0.37849 0.38335 0.38664 0.39297 0.39929 0.40257 0.42048 0.42197 0.42806 0.43145 0.44646 0.45068 0.45700 0.46074 0.46558 0.48340 0.48979 0.50618 0.51877 0.52425 0.53266 0.55685 0.56783 0.58728 0.60724 0.61395 0.61817 0.62178 0.63137 0.63653 0.64220 0.65073 0.65730 0.69681 0.72339 0.73931 0.75831 0.76535 0.77545 0.80115 0.80810 0.82230 0.87551 0.89127 0.91761 0.92120 0.92474 0.92870 0.94549 0.95618 0.96276 0.97550 0.98321 0.99091 1.00570 1.02759 1.03527 1.05018 1.06018 1.06876 1.11455 1.12660 1.15653 1.16397 1.16794 1.19663 1.20133 1.22017 1.25001 1.29576 1.30774 1.31260 1.40502 1.47150 1.47740 1.48153 1.67041 1.73218 22.27758 22.42376 22.50185 22.54238 22.54973 22.57252 22.59174 22.61996 22.63883 22.65469 22.67375 22.70618 22.73189 22.76693 22.78889 31.46881 41.50801 41.52799 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 35 O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.454148 -0.450338 -0.597823 -0.267677 -0.195398 0.450645 -0.303246 -0.461826 -0.391382 0.350915 -0.394368 -0.397300 0.342146 -0.396763 -0.394716 -0.234956 -0.234719 -0.240554 0.193212 0.264281 0.160723 0.228212 0.233685 0.260218 0.240816 0.240406 0.309891 0.268310 0.346906 0.237831 0.239327 0.362970 0.226641 0.227061 0.231018 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 O O N C C C C C C C C C C C C C C C -0.107241 -0.087368 -0.019622 -0.074465 0.068883 0.450645 0.085688 -0.228140 -0.131164 0.350915 -0.153552 -0.156895 0.342146 -0.158932 -0.155389 -0.008316 -0.007658 -0.009536 0.00000 -7.57747536e-01 -1.14014433e+00 1.06215205e+00 2.91102373e+02 -1.57985672e+01 1.43982237e+02 1.20052249e+01 2.46379699e+01 1.23294464e+02 -6.7263 -0.0004 -0.0001 0.0005 2.9841 12.1043 29.8965 33.7697 64.3184 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.8061 33.7591 64.1271 75.7792 87.5866 99.4030 114.4229 173.7133 188.9817 234.4153 252.5939 288.4101 304.6807 318.9236 335.1514 386.5639 392.7217 404.8102 411.9296 413.5788 467.6243 507.5447 563.8440 584.5744 614.2396 621.1286 637.7537 674.9286 702.0233 726.8196 740.5904 771.9540 795.6420 832.7871 844.8501 851.1392 851.8024 882.8397 920.4083 943.1340 962.1833 974.1884 976.0561 987.4711 989.1013 994.7972 995.7235 1005.6538 1018.0876 1040.8507 1043.6320 1085.9308 1114.2332 1125.5606 1142.3249 1174.0702 1175.6176 1189.0710 1196.7155 1214.4874 1247.2231 1274.7672 1283.3873 1291.0814 1305.6236 1307.1085 1322.6496 1337.2942 1369.3803 1376.5536 1377.2097 1406.8800 1412.9376 1439.1088 1476.3883 1481.3113 1515.0862 1567.4188 1588.7195 1612.7899 1619.8626 1648.7207 2898.4037 2925.1821 3025.9936 3072.6639 3116.0202 3123.2377 3126.7907 3129.5845 3140.4413 3146.0786 3149.5682 3152.9841 3165.5845 3318.2547 3416.3052 3547.5411 3565.2803 4.6688 5.5319 3.4787 3.7094 4.7530 4.8294 3.2215 5.1194 5.2511 4.7255 4.3052 1.5166 1.8043 1.2446 3.7546 4.3268 4.7027 2.8581 2.8760 2.7324 4.4242 3.7037 3.0039 2.6042 6.3912 5.7247 6.6566 1.1299 1.7519 5.1799 2.9786 2.0112 1.5867 3.9459 1.5562 1.2771 1.3179 2.1209 1.4458 3.2516 1.4276 1.4289 1.4309 1.9416 3.9042 1.3376 6.0900 5.0189 2.7073 1.9445 2.5527 1.6220 1.8259 1.6456 1.3521 1.0537 1.1899 1.1287 1.2722 1.6653 1.4161 1.3209 1.6173 2.8910 1.3413 1.3781 1.3015 1.4863 2.3832 6.4798 1.3772 1.2372 3.4910 2.3805 2.1676 1.0913 2.8612 5.9276 6.4527 6.0162 6.3073 1.0889 1.0721 1.0831 1.0849 1.0915 1.0881 1.0846 1.0874 1.0871 1.0920 1.0951 1.0960 1.0965 1.1016 1.0638 1.0480 1.0929 1.0661 0.0024 0.0037 0.0084 0.0126 0.0215 0.0281 0.0249 0.0910 0.1105 0.1530 0.1618 0.0743 0.0987 0.0746 0.2485 0.3809 0.4273 0.2759 0.2875 0.2754 0.5700 0.5621 0.5627 0.5243 1.4207 1.3013 1.5952 0.3033 0.5087 1.6122 0.9625 0.7061 0.5918 1.6124 0.6544 0.5451 0.5634 0.9740 0.7217 1.7041 0.7787 0.7990 0.8032 1.1155 2.2504 0.7799 3.5575 2.9906 1.6533 1.2412 1.6381 1.1270 1.3356 1.2283 1.0395 0.8558 0.9689 0.9402 1.0735 1.4472 1.2979 1.2647 1.5695 2.8392 1.3471 1.3872 1.3415 1.5661 2.6330 7.2343 1.5391 1.4428 4.1063 2.9047 2.7837 1.4109 3.8696 8.5802 9.5959 9.2200 9.7510 1.7440 5.3066 5.4606 5.8530 6.0714 6.2245 6.2333 6.2636 6.2730 6.3451 6.3863 6.4056 6.4228 6.5042 6.9011 7.2065 8.1035 7.9846 1.3365 1.3038 1.4140 0.2294 2.9793 0.6206 8.0950 5.5023 0.4165 6.0385 7.3108 13.2682 4.6567 149.7972 23.9752 6.5491 6.1934 1.8201 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