Gaussian 09 GINC-KIMIK2032 CBGUSER 000135657 EM64L-G09RevD.01 9-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 286.22279999999984 0 1 AuxInfo=1/0/N:17,20,21,22,23,18,19,15,14,11,12,9,8,10,7,5,13,6,16,2,3,4,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:44O1NN2NC3C3C3C3C3C3CCC3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s6;s5;s5;s9;s2;s4s11;s3s10;s7;s8s14;s1s2s7;s8;s10;s13;s4;s4;s18;s19s22;s9;s11;s11;s12;s12;s14;s15;s2;s17;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17544.inp" -scrdir="/scratch/" chk=000135657.chk nprocshared=4 mem=7GB #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 000135657 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 16 14 14 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 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 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 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 16 11 16 31 6 13 12 20 21 6 8 9 7 14 16 15 17 10 24 13 18 12 25 26 27 28 19 15 29 30 32 33 34 22 35 23 36 37 38 39 40 41 42 23 43 44 1.2413 1.4453 1.3975 1.0146 1.3471 1.3471 1.4572 1.4643 1.4644 1.4051 1.4058 1.3986 1.3924 1.3971 1.4593 1.3917 1.4968 1.3986 1.0882 1.4051 1.4057 1.5216 1.0954 1.094 1.0985 1.0979 1.3924 1.389 1.0863 1.0865 1.0951 1.0959 1.0951 1.3917 1.0878 1.3971 1.0886 1.0958 1.0962 1.0957 1.0962 1.0942 1.097 1.389 1.0856 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|estimate D2E/DX2|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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 11 11 16 6 12 12 20 6 6 8 3 3 5 6 6 14 5 5 15 5 5 10 9 9 13 2 2 2 12 12 25 4 4 4 11 11 27 3 3 10 7 7 15 8 8 14 1 1 2 8 8 8 32 32 33 10 10 22 13 13 23 4 4 4 37 37 38 4 4 4 40 40 41 18 18 23 19 19 22 2 2 2 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 16 31 31 13 20 21 21 8 9 9 5 7 7 14 16 16 15 17 17 10 24 24 13 18 18 12 25 26 25 26 26 11 27 28 27 28 28 10 19 19 15 29 29 14 30 30 2 7 7 32 33 34 33 34 34 22 35 35 23 36 36 37 38 39 38 39 39 40 41 42 41 42 42 23 43 43 22 44 44 123.374 116.2525 120.0995 120.084 110.644 110.6499 110.2452 120.4443 117.7733 121.7824 121.897 120.0505 118.0525 121.6488 120.5504 117.8008 120.3799 122.1135 117.5066 120.5758 120.9934 118.4308 117.7699 121.7788 120.4513 111.2292 110.0088 104.2745 110.9142 112.142 108.0332 110.3343 111.5484 109.7225 109.9408 108.5316 106.6525 121.9 120.0568 118.0432 119.9704 122.5338 117.4589 119.5042 121.317 119.177 122.8786 120.2993 116.8128 110.5829 111.9522 110.5823 106.9664 109.6626 106.959 120.3807 120.6384 118.9809 121.6568 119.7671 118.5761 110.5521 112.1589 110.6105 108.3695 106.545 108.4066 112.4935 111.934 110.2877 109.354 107.5827 104.8223 119.5042 120.2235 120.2723 119.9639 119.9372 120.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 16 16 16 31 31 31 11 11 31 31 13 13 6 6 20 20 20 21 21 21 12 12 12 21 21 21 12 12 12 20 20 20 8 8 9 9 6 6 9 9 6 6 8 8 3 3 5 5 6 6 16 16 6 6 14 14 5 5 17 17 5 5 5 15 15 15 5 5 24 24 9 9 18 18 9 9 13 13 2 2 2 25 25 25 26 26 26 3 3 10 10 7 7 29 29 10 10 35 35 13 13 36 36 18 18 43 43 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 22 22 22 22 11 11 11 11 11 11 16 16 16 16 6 6 13 13 12 12 12 12 12 12 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 10 10 10 10 13 13 13 13 18 18 18 18 12 12 12 12 12 12 12 12 12 19 19 19 19 15 15 15 15 22 22 22 22 23 23 23 23 23 23 23 23 12 25 26 12 25 26 1 7 1 7 5 7 10 19 11 27 28 11 27 28 37 38 39 37 38 39 40 41 42 40 41 42 3 7 3 7 15 17 15 17 10 24 10 24 14 16 14 16 15 29 15 29 1 2 1 2 14 30 14 30 32 33 34 32 33 34 13 18 13 18 3 19 3 19 22 35 22 35 4 27 28 4 27 28 4 27 28 23 36 23 36 8 30 8 30 23 43 23 43 22 44 22 44 19 44 19 44 -120.0085 3.2909 118.9234 66.0122 -170.6884 -55.0559 0.0062 -178.886 173.7641 -5.1282 -0.0019 -179.9977 0.0014 179.9971 -178.3921 59.1018 -58.8589 59.1176 -63.3885 178.6508 58.8808 -62.1899 176.651 -178.393 60.5362 -60.6229 51.4567 -72.1457 171.5661 -71.266 165.1316 48.8435 -179.9961 -0.0001 0.0063 -179.9978 -0.0027 -179.9804 179.9949 0.0171 -0.0103 -179.9963 179.9921 0.006 -179.9969 0.0103 0.0071 -179.9857 -0.0113 177.7196 179.9817 -2.2874 -28.9283 149.9942 151.0786 -29.9989 -0.0014 -179.505 179.9773 0.4738 60.8713 -179.9563 -60.7938 -119.107 0.0653 119.2279 0.0098 -179.9876 179.9962 -0.0012 -0.0053 179.9989 179.9922 -0.0036 179.9982 -0.0041 0.0008 179.9985 178.7834 -57.7721 58.5316 56.0034 179.448 -64.2484 -64.8798 58.5648 174.8684 -179.99 0.0093 0.0059 -179.9948 0.0082 179.5225 -177.8359 1.6784 0.0 -179.9996 -179.9977 0.0027 -0.0052 -179.9993 179.9955 0.0013 0.0021 179.9962 -179.9983 -0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 264 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 13214 LenP2D= 41191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.29D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00219 0.00499 0.00718 0.00813 0.00828 0.00865 0.01169 0.01599 0.01609 0.01941 0.02061 0.02065 0.02068 0.02085 0.02108 0.02109 0.02134 0.02155 0.02160 0.02182 0.02183 0.02197 0.02213 0.02220 0.02232 0.02297 0.02392 0.02502 0.04491 0.04574 0.05250 0.05676 0.05794 0.06413 0.07050 0.07090 0.07132 0.07244 0.07488 0.07535 0.09230 0.09497 0.12754 0.12970 0.15138 0.15627 0.15841 0.15962 0.15992 0.15999 0.16000 0.16001 0.16003 0.16008 0.16013 0.16017 0.16053 0.16086 0.16098 0.16153 0.16649 0.18060 0.18666 0.19780 0.21901 0.21994 0.22546 0.22736 0.22813 0.23546 0.23634 0.24448 0.24500 0.24809 0.24860 0.25180 0.26097 0.27351 0.30330 0.32817 0.33755 0.33868 0.34016 0.34049 0.34099 0.34150 0.34164 0.34177 0.34202 0.34233 0.34238 0.34366 0.34482 0.34988 0.35030 0.35065 0.35170 0.35234 0.35267 0.35337 0.36345 0.36675 0.36948 0.37968 0.38652 0.39709 0.40318 0.41107 0.42034 0.43703 0.43998 0.44643 0.44885 0.45552 0.45722 0.46212 0.46487 0.46941 0.47291 0.47870 0.49498 0.54058 0.54724 0.83780 0.88234 RFO step: Lambda=-6.49771662D-08. 1 2 3 0.00131700 0.00000173 0.00000000 0.00000110 0.00000030 0.00000030 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 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.41709 2.77301 2.59405 1.97130 2.59524 2.58714 2.79632 2.78960 2.78782 2.77365 2.74138 2.67482 2.74681 2.63853 2.87381 2.63568 2.86577 2.67400 2.07038 2.75138 2.71832 2.93218 2.08595 2.08815 2.11756 2.08647 2.71713 2.69988 2.07065 2.07083 2.09163 2.08307 2.09174 2.62977 2.07238 2.63140 2.06841 2.08606 2.11757 2.08945 2.11925 2.08613 2.08824 2.71928 2.06953 2.07025 2.12014 2.15165 2.01138 2.09924 1.97418 1.97726 1.95276 2.10142 2.05355 2.12822 2.11557 2.08797 2.07965 2.06306 2.19814 2.02199 2.06163 2.11141 2.11015 2.11697 2.09033 2.07589 2.05191 2.15103 2.08025 1.95843 1.91137 1.88619 1.88200 1.93233 1.89256 1.95213 1.95860 1.89838 1.90654 1.87015 1.87428 2.12915 2.07809 2.07595 2.13739 2.03587 2.10992 2.12322 2.08465 2.07531 2.15015 2.10281 2.03020 1.95087 1.93069 1.95121 1.87830 1.87099 1.87826 2.10244 2.07572 2.10502 2.10038 2.05957 2.12324 1.91336 1.98236 1.91329 1.88647 1.88486 1.88082 1.97306 1.92826 1.91430 1.88280 1.88479 1.87763 2.09959 2.10006 2.08354 2.10776 2.09411 2.08131 -1.38492 0.70440 2.76285 1.75135 -2.44252 -0.38407 0.00589 -3.12750 -3.13078 0.01901 0.00001 3.14127 -0.00023 -3.14156 -2.67057 1.46276 -0.60842 1.36677 -0.78307 -2.85426 0.96628 -1.14587 3.03246 -3.05850 1.11253 -0.99232 1.13902 -0.97281 -3.03975 -1.11778 3.05358 0.98664 3.14101 -0.00025 -0.00003 -3.14129 0.00064 -3.14036 -3.14153 0.00065 0.00027 3.14149 -3.14076 0.00046 3.14094 -0.00124 -0.00098 3.14003 0.00187 -3.14079 -3.13920 0.00133 3.13736 -0.01220 -0.00481 3.12882 0.00020 -3.14084 3.14120 0.00016 1.04599 3.13874 -1.05152 -2.09499 -0.00225 2.09068 -0.00047 3.14131 3.14149 0.00009 0.00045 -3.14140 -3.14132 0.00002 3.14147 -0.00032 0.00006 3.14146 -3.09059 -0.91154 1.11368 1.08622 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0.00003 0.00004 0.00005 -0.00001 0.00002 -0.00004 -0.00006 0.00002 0.00012 -0.00005 -0.00005 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00043 -0.00057 -0.00053 -0.00118 -0.00132 -0.00128 0.00020 -0.00001 0.00089 0.00069 -0.00011 -0.00004 0.00005 0.00007 0.00090 0.00061 0.00063 0.00077 0.00048 0.00050 0.00022 0.00013 0.00019 0.00021 0.00012 0.00018 -0.00016 -0.00020 -0.00021 -0.00027 -0.00031 -0.00032 0.00015 0.00009 0.00011 0.00005 -0.00010 -0.00009 -0.00006 -0.00005 -0.00006 0.00007 -0.00010 0.00003 -0.00010 -0.00005 -0.00004 0.00001 0.00001 0.00009 -0.00004 0.00004 -0.00070 -0.00050 -0.00064 -0.00044 0.00007 -0.00009 0.00006 -0.00010 -0.00012 -0.00013 -0.00012 -0.00011 -0.00012 -0.00011 0.00001 0.00000 -0.00012 -0.00013 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00005 0.00000 0.00004 -0.00034 -0.00005 -0.00010 -0.00023 0.00007 0.00001 -0.00029 0.00000 -0.00005 -0.00002 0.00003 0.00000 0.00005 -0.00002 0.00014 -0.00010 0.00006 0.00002 0.00003 -0.00002 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-0.00001 -0.00003 0.00001 0.00003 0.00005 0.00006 2.41702 2.77289 2.59408 1.97115 2.59519 2.58711 2.79630 2.78961 2.78777 2.77370 2.74141 2.67483 2.74679 2.63852 2.87376 2.63569 2.86577 2.67401 2.07039 2.75149 2.71830 2.93230 2.08593 2.08815 2.11755 2.08644 2.71712 2.69992 2.07064 2.07083 2.09163 2.08306 2.09175 2.62979 2.07238 2.63143 2.06841 2.08606 2.11754 2.08944 2.11924 2.08615 2.08821 2.71925 2.06953 2.07026 2.12019 2.15145 2.01151 2.09922 1.97452 1.97723 1.95300 2.10143 2.05351 2.12824 2.11562 2.08793 2.07963 2.06307 2.19828 2.02183 2.06160 2.11142 2.11016 2.11699 2.09029 2.07591 2.05187 2.15104 2.08027 1.95858 1.91137 1.88635 1.88181 1.93231 1.89247 1.95192 1.95862 1.89839 1.90671 1.87017 1.87427 2.12916 2.07814 2.07589 2.13739 2.03597 2.10983 2.12323 2.08464 2.07531 2.15012 2.10288 2.03015 1.95083 1.93067 1.95122 1.87834 1.87096 1.87829 2.10245 2.07572 2.10501 2.10040 2.05966 2.12312 1.91333 1.98243 1.91321 1.88650 1.88486 1.88082 1.97308 1.92821 1.91427 1.88277 1.88484 1.87769 2.09957 2.10002 2.08360 2.10779 2.09402 2.08138 -1.38550 0.70366 2.76209 1.74787 -2.44616 -0.38773 0.00473 -3.12857 -3.12925 0.02062 -0.00011 3.14117 -0.00018 -3.14152 -2.66799 1.46526 -0.60594 1.36875 -0.78119 -2.85238 0.96625 -1.14597 3.03236 -3.05807 1.11290 -0.99195 1.13972 -0.97204 -3.03899 -1.11773 3.05369 0.98675 3.14122 -0.00007 0.00010 -3.14118 0.00067 -3.14036 -3.14142 0.00073 0.00020 3.14147 -3.14091 0.00037 3.14069 -0.00156 -0.00121 3.13973 0.00193 -3.14082 -3.13907 0.00137 3.13608 -0.01355 -0.00615 3.12740 -0.00001 -3.14107 3.14103 -0.00004 1.04568 3.13845 -1.05178 -2.09533 -0.00257 2.09039 -0.00047 3.14133 3.14144 0.00005 0.00046 -3.14138 -3.14132 0.00002 3.14146 -0.00033 0.00007 3.14147 -3.09104 -0.91199 1.11332 1.08582 -3.01832 -0.99300 -0.98174 1.19731 -3.06056 3.14131 -0.00004 -0.00004 -3.14139 -0.00135 3.13972 3.14144 -0.00068 -0.00013 3.14134 -3.14153 -0.00005 -0.00002 -3.14148 3.14132 -0.00014 0.00011 3.14157 -3.14137 0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000011 0.007156 0.001317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.726596e-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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 16 11 16 31 6 13 12 20 21 6 8 9 7 14 16 15 17 10 24 13 18 12 25 26 27 28 19 15 29 30 32 33 34 22 35 23 36 37 38 39 40 41 42 23 43 44 1.2791 1.4674 1.3727 1.0432 1.3733 1.3691 1.4797 1.4762 1.4752 1.4678 1.4507 1.4155 1.4535 1.3963 1.5208 1.3947 1.5165 1.415 1.0956 1.456 1.4385 1.5516 1.1038 1.105 1.1206 1.1041 1.4378 1.4287 1.0957 1.0958 1.1068 1.1023 1.1069 1.3916 1.0967 1.3925 1.0946 1.1039 1.1206 1.1057 1.1215 1.1039 1.105 1.439 1.0951 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 11 11 16 6 12 12 20 6 6 8 3 3 5 6 6 14 5 5 15 5 5 10 9 9 13 2 2 2 12 12 25 4 4 4 11 11 27 3 3 10 7 7 15 8 8 14 1 1 2 8 8 8 32 32 33 10 10 22 13 13 23 4 4 4 37 37 38 4 4 4 40 40 41 18 18 23 19 19 22 2 2 2 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 16 31 31 13 20 21 21 8 9 9 5 7 7 14 16 16 15 17 17 10 24 24 13 18 18 12 25 26 25 26 26 11 27 28 27 28 28 10 19 19 15 29 29 14 30 30 2 7 7 32 33 34 33 34 34 22 35 35 23 36 36 37 38 39 38 39 39 40 41 42 41 42 42 23 43 43 22 44 44 121.4749 123.2807 115.2438 120.2774 113.1124 113.2886 111.8852 120.4024 117.6595 121.9381 121.2131 119.6317 119.1552 118.2045 125.944 115.8515 118.1226 120.9747 120.9027 121.2932 119.7672 118.9396 117.5657 123.2447 119.1896 112.21 109.5136 108.0709 107.8307 110.7142 108.4358 111.8488 112.2196 108.769 109.2366 107.1516 107.3883 121.9911 119.066 118.943 122.4636 116.647 120.8894 121.6517 119.4415 118.9068 123.1943 120.4824 116.3217 111.7763 110.6202 111.7958 107.6188 107.2 107.6164 120.4608 118.9301 120.609 120.3428 118.0045 121.6527 109.6276 113.5807 109.6236 108.0867 107.9945 107.7631 113.0481 110.4812 109.6815 107.8763 107.9904 107.5805 120.2978 120.3243 119.3779 120.766 119.9838 119.2502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 16 16 16 31 31 31 11 11 31 31 13 13 6 6 20 20 20 21 21 21 12 12 12 21 21 21 12 12 12 20 20 20 8 8 9 9 6 6 9 9 6 6 8 8 3 3 5 5 6 6 16 16 6 6 14 14 5 5 17 17 5 5 5 15 15 15 5 5 24 24 9 9 18 18 9 9 13 13 2 2 2 25 25 25 26 26 26 3 3 10 10 7 7 29 29 10 10 35 35 13 13 36 36 18 18 43 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 22 22 22 11 11 11 11 11 11 16 16 16 16 6 6 13 13 12 12 12 12 12 12 20 20 20 20 20 20 21 21 21 21 21 21 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 17 17 10 10 10 10 13 13 13 13 18 18 18 18 12 12 12 12 12 12 12 12 12 19 19 19 19 15 15 15 15 22 22 22 22 23 23 23 23 23 23 23 12 25 26 12 25 26 1 7 1 7 5 7 10 19 11 27 28 11 27 28 37 38 39 37 38 39 40 41 42 40 41 42 3 7 3 7 15 17 15 17 10 24 10 24 14 16 14 16 15 29 15 29 1 2 1 2 14 30 14 30 32 33 34 32 33 34 13 18 13 18 3 19 3 19 22 35 22 35 4 27 28 4 27 28 4 27 28 23 36 23 36 8 30 8 30 23 43 23 43 22 44 22 44 19 44 19 -79.3499 40.3591 158.2995 100.345 -139.9461 -22.0056 0.3374 -179.1928 -179.3806 1.0892 0.0004 179.9813 -0.0129 -179.9982 -153.0126 83.8102 -34.8598 78.3103 -44.8669 -163.5369 55.3639 -65.6537 173.7469 -175.2389 63.7434 -56.856 65.2608 -55.7379 -174.1646 -64.0442 174.9571 56.5304 179.9665 -0.0145 -0.0015 -179.9825 0.0369 -179.9293 -179.9965 0.0373 0.0154 179.9941 -179.9521 0.0266 179.9624 -0.071 -0.0562 179.9103 0.1072 -179.954 -179.8627 0.076 179.7573 -0.6989 -0.2754 179.2684 0.0112 -179.957 179.9775 0.0092 59.931 179.8366 -60.2478 -120.0343 -0.1287 119.7869 -0.0269 179.9839 179.9942 0.005 0.026 -179.9887 -179.9844 0.0009 179.9927 -0.0183 0.0037 179.9927 -177.0777 -52.2275 63.8091 62.2361 -172.9137 -56.8771 -56.24 68.6102 -175.3532 179.9834 -0.0031 -0.0024 -179.9888 -0.0869 179.8815 179.9769 -0.0547 -0.0068 179.9886 -179.9956 -0.0002 -0.0006 -179.9921 179.9853 -0.0062 0.0053 179.9968 -179.9901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 286.22279999999984 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1.121459 9.131112 7.846629 10.320925 4.413902 3.475279 2.567433 3.718066 8.228844 10.301413 5.038958 11.620305 11.760064 11.269242 10.512935 5.839011 3.807868 2.672977 3.117530 0.000000 5.611984 4.082232 5.978164 2.129485 8.261056 6.820388 6.528286 9.256190 8.806321 8.153748 2.850579 2.705518 6.706059 7.726973 8.994206 5.279817 10.721814 9.027985 6.272036 3.403623 1.103932 8.692190 7.366472 9.899341 3.358517 2.207002 2.897990 3.758931 7.781142 9.901221 4.342880 11.089995 11.377446 11.015005 10.100854 5.235980 4.229625 3.819642 3.666106 1.798996 0.000000 6.500279 5.443426 7.568400 2.120280 9.740081 8.290749 7.818904 10.627841 10.378119 9.795617 4.082762 3.414768 8.364784 8.889375 10.222804 6.452934 12.114709 10.698543 7.970636 2.671283 1.105049 10.373991 9.050358 11.466793 4.336230 3.755226 3.722443 4.215459 8.775542 11.047840 5.878809 12.569127 12.692811 12.398002 11.762012 6.944625 3.662091 3.114748 2.420942 1.801199 1.782338 0.000000 9.617546 7.776413 5.318464 10.572847 5.909150 6.149610 7.573442 7.170988 4.667439 3.453168 8.769535 9.487901 3.949869 8.515531 8.348105 8.341890 7.442853 2.162145 3.442989 11.732064 10.265183 1.095147 2.194579 4.847001 9.611675 8.402908 8.829744 10.035911 9.556237 9.306438 6.738717 7.138225 8.542220 7.143475 2.502939 4.360028 12.120861 11.610208 12.570926 9.966821 9.557151 11.227772 0.000000 8.594289 6.431663 4.576479 8.649474 6.176021 5.803793 7.020247 7.612194 5.356196 3.942190 7.101562 7.775418 3.450296 8.237505 8.496914 7.340828 8.337669 3.437605 2.159613 9.867413 8.125669 2.193498 1.095530 5.991569 7.998794 6.527112 7.125691 8.515572 9.141625 9.565227 5.414740 8.204405 9.416335 8.209428 4.349190 2.514420 10.403134 9.781504 10.594503 7.828338 7.361338 9.010975 2.511528 0.000000 0.3444958 0.1471200 0.1059113 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= 255 255 255 255 255 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 13592 LenP2D= 42182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.21D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -974.365762304156 -974.418568545203 -0.052806241047 -974.258518866874 0.160049678329 -974.534118715761 -0.275599848886 -974.601771036608 -0.067652320847 -974.666452582712 -0.064681546105 -974.753407220679 -0.086954637967 -974.768399029920 -0.014991809241 -974.770526796754 -0.002127766834 -974.771139025946 -0.000612229192 -974.771178913437 -0.000039887491 -974.771184022618 -0.000005109181 -974.771128507822 0.000055514795 -974.771127995221 0.000000512601 -974.771128810327 -0.000000815106 -974.771129003019 -0.000000192692 -974.771129109700 -0.000000106681 -974.771129114201 -0.000000004501 -974.771129114359 -0.000000000157 -974.771129114445 -0.000000000086 -974.771129114424 0.000000000020 -974.771129114 21 9.717264239261e+02 -5.848986134419e+03 2.112674183943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.87598894e-01 -1.93468937e+00 9.08479215e-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 36 37 38 39 40 41 42 43 44 8 7 7 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 1 1 1 1 1 1 1 1 0.013002548 0.035362690 -0.019004953 -0.012743508 -0.005596681 -0.005703249 0.014486712 0.019556598 0.004825480 0.006312375 0.005494470 -0.001884486 -0.027105092 -0.012713606 0.000443351 -0.009010482 0.021525050 -0.002289097 0.044756710 -0.025339231 0.004880059 0.009308398 -0.037152028 0.001106220 -0.010662506 -0.007020334 0.000843130 -0.018191889 -0.027603388 0.000210554 -0.005795973 -0.000124200 0.006931615 -0.006508728 0.009801284 -0.008024184 0.017997404 -0.003548624 -0.000989555 0.006357616 0.013292341 -0.001001009 -0.015188042 -0.009938001 0.000679616 0.013239230 -0.002069371 0.007282932 -0.003604209 -0.003278771 -0.000132534 -0.023535075 0.010097565 0.000625319 -0.006389557 0.044733256 -0.000080298 0.001141173 0.007214231 -0.008225736 0.006195040 0.015547055 0.000845508 -0.023098314 -0.023769817 0.001433238 0.028974045 0.016607332 -0.001379066 -0.002485760 -0.004238429 0.000448796 -0.002862900 0.002041414 -0.003869827 0.009093419 0.006228393 0.006565353 0.003415793 -0.014760622 0.008352521 -0.001180680 0.000484874 -0.005316012 0.006853394 0.003175102 -0.001547566 -0.001968127 -0.006427076 -0.000005512 -0.002818613 -0.004062062 0.003050182 -0.008326999 -0.000466887 -0.003216213 0.003447032 -0.002861398 -0.000095919 -0.008058231 -0.000155111 0.003815381 -0.002916188 -0.006002311 0.000129611 0.006071129 -0.000913591 -0.000399912 -0.003269547 -0.001944777 -0.005097238 0.006349012 -0.013193047 0.004815184 0.004209972 0.004053933 0.001535404 0.001330009 -0.011843845 0.009775628 -0.005764590 0.000843137 0.002121560 0.005737512 0.001240432 -0.002401500 -0.006652889 0.001462193 0.000173136 -0.000140625 0.006261858 -0.000225911 0.044756710 0.011658862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -974.828914241936 -974.828952366874 -0.000038124937 -974.829036225642 -0.000083858768 -974.829028152936 0.000008072705 -974.829037052385 -0.000008899448 -974.829037323507 -0.000000271122 -974.829037346238 -0.000000022731 -974.829037368797 -0.000000022559 -974.829037370467 -0.000000001670 -974.829037370517 -0.000000000050 -974.829037370550 -0.000000000033 -974.829037371 11 9.699252169831e+02 -5.843037000871e+03 2.110554295682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V -18.707376 -14.014395 -13.993261 -13.977752 -9.979961 -9.963297 -9.961425 -9.939660 -9.938125 -9.937500 -9.935749 -9.928478 -9.928247 -9.927125 -9.922469 -9.921098 -9.916667 -9.913467 -9.911260 -9.908760 -9.901957 -9.901854 -9.898763 -0.919587 -0.883708 -0.826368 -0.813001 -0.794905 -0.785354 -0.743898 -0.718953 -0.692924 -0.682076 -0.667079 -0.638586 -0.625691 -0.608411 -0.588542 -0.585979 -0.561188 -0.538554 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AuxInfo=1/0/N:17,20,21,22,23,18,19,15,14,11,12,9,8,10,7,5,13,6,16,2,3,4,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:44O1NN2NC3C3C3C3C3C3CCC3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s6;s5;s5;s9;s2;s4s11;s3s10;s7;s8s14;s1s2s7;s8;s10;s13;s4;s4;s18;s19s22;s9;s11;s11;s12;s12;s14;s15;s2;s17;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000135657 EM64L-G09RevD.01 9-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:17,20,21,22,23,18,19,15,14,11,12,9,8,10,7,5,13,6,16,2,3,4,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:44O1NN2NC3C3C3C3C3C3CCC3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s6;s5;s5;s9;s2;s4s11;s3s10;s7;s8s14;s1s2s7;s8;s10;s13;s4;s4;s18;s19s22;s9;s11;s11;s12;s12;s14;s15;s2;s17;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19054.inp" -scrdir="/scratch/" chk=000135657-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 000135657 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 16 14 14 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 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 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| 0.000178 0.000047 0.030859 0.007348 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.859008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1787.7284546857 272 636 272 82 82 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 44 44 44 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 0 0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:17,20,21,22,23,18,19,15,14,11,12,9,8,10,7,5,13,6,16,2,3,4,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:44O1NN2NC3C3C3C3C3C3CCC3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s6;s5;s5;s9;s2;s4s11;s3s10;s7;s8s14;s1s2s7;s8;s10;s13;s4;s4;s18;s19s22;s9;s11;s11;s12;s12;s14;s15;s2;s17;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332995 0.000000 4.299316 2.695202 0.000000 4.498146 3.810347 6.211514 0.000000 4.950379 4.445932 2.475795 8.115358 0.000000 3.785699 2.983170 1.373343 6.677184 1.467753 0.000000 2.433546 2.459331 2.443938 5.998274 2.519094 1.453549 0.000000 5.120565 5.256844 3.791207 8.843676 1.450675 2.532555 2.910086 0.000000 6.212855 5.324471 2.837633 8.934606 1.415455 2.467117 3.793636 2.506081 0.000000 6.550251 5.165713 2.471076 8.584257 2.467078 2.833253 4.286785 3.803763 1.415020 0.000000 2.844930 1.467415 4.020045 2.511219 5.912462 4.448013 3.840555 6.698770 6.750833 6.470670 0.000000 3.341875 2.506440 4.873650 1.479747 6.671898 5.251924 4.582707 7.390769 7.523866 7.259348 1.551640 0.000000 5.668337 3.953964 1.369057 7.230642 2.825170 2.378301 3.704431 4.275079 2.455388 1.455969 5.152520 5.965383 0.000000 2.782695 3.698983 3.697918 6.947710 2.828965 2.445548 1.396250 2.465337 4.243496 5.093332 4.949164 5.567621 4.823826 0.000000 4.209716 4.930938 4.224453 8.308919 2.440736 2.851112 2.476343 1.394743 3.751375 4.907364 6.270334 6.894847 5.055977 1.428717 0.000000 1.279067 1.372711 3.025468 4.583589 3.960618 2.649639 1.520753 4.424550 5.115425 5.327683 2.478127 3.238699 4.394261 2.472638 3.822726 0.000000 6.591121 6.755928 5.057961 10.342472 2.582376 3.928042 4.426453 1.516498 2.981579 4.396367 8.205393 8.882121 5.247917 3.857870 2.533310 5.939355 0.000000 7.956795 6.431746 3.761952 9.671999 3.802271 4.269641 5.723046 5.016626 2.510626 1.438474 7.647986 8.413247 2.496379 6.513576 6.226752 6.716509 5.307802 0.000000 6.496640 4.439901 2.419579 7.183103 4.263003 3.685754 4.862167 5.712880 3.767030 2.492679 5.335537 6.103257 1.437843 6.099369 6.456637 5.228320 6.654042 2.853344 0.000000 5.144315 4.937091 7.321067 1.476193 9.031389 7.649030 6.850322 9.629455 9.920786 9.665303 3.788713 2.466517 8.372358 7.627099 8.982552 5.461316 11.104231 10.779388 8.396231 0.000000 5.669459 4.452487 6.509835 1.475250 8.677103 7.237521 6.815748 9.585403 9.304192 8.735277 3.176720 2.468232 7.315688 7.924464 9.227413 5.503826 11.061999 9.660134 6.975617 2.445203 0.000000 8.522972 6.705699 4.223720 9.608448 4.923158 5.073036 6.488191 6.243163 3.768703 2.456709 7.740496 8.480251 2.854926 7.460247 7.362386 7.247794 6.660940 1.391613 2.461630 10.768232 9.384636 0.000000 7.870975 5.831971 3.691618 8.433960 5.106647 4.833213 6.120590 6.534856 4.260669 2.846805 6.688823 7.414081 2.455456 7.278391 7.458496 6.597417 7.242140 2.455149 1.392477 9.636905 8.094569 1.438981 0.000000 7.123738 6.389633 3.933199 10.004567 2.178002 3.469986 4.690279 2.741148 1.095597 2.168628 7.827267 8.581118 3.452390 4.905101 4.122711 6.090629 2.608440 2.744650 4.655205 10.958301 10.389542 4.127514 4.913110 0.000000 2.614999 2.110420 4.730775 2.757036 6.383359 4.958678 4.126746 7.009870 7.336700 7.182419 1.103835 2.162163 5.928502 5.038411 6.416722 2.667181 8.519726 8.409415 6.205293 3.914429 3.633003 8.572349 7.563230 8.385713 0.000000 3.870899 2.092914 4.148188 2.755519 6.313354 4.859541 4.528839 7.260988 6.966884 6.477920 1.104999 2.200344 5.074707 5.750785 6.994819 3.338387 8.735630 7.519436 4.976928 4.200671 2.885999 7.427754 6.254592 8.059213 1.791909 0.000000 3.920852 2.707834 4.548262 2.167810 6.425930 5.061690 4.636869 7.252538 7.140928 6.777868 2.192932 1.120563 5.495729 5.706712 6.919251 3.542575 8.694307 7.848379 5.545899 2.963246 2.665277 7.855356 6.791327 8.186672 3.087461 2.594964 0.000000 2.765001 2.758220 5.151372 2.111891 6.593980 5.246486 4.342417 7.111929 7.593749 7.528891 2.153391 1.104112 6.352982 5.097260 6.448373 2.998015 8.591254 8.773060 6.707007 2.537034 3.390281 8.996911 8.048290 8.604934 2.431663 3.082081 1.792821 0.000000 2.346367 3.943793 4.565985 6.754794 3.924675 3.426067 2.126615 3.455753 5.338992 6.156857 4.964320 5.473382 5.782817 1.095742 2.202109 2.580315 4.734579 7.584979 6.985541 7.299187 7.880563 8.489484 8.222919 5.988233 4.862218 5.884722 5.777619 4.838862 0.000000 4.801989 5.860724 5.319720 9.071838 3.440803 3.946444 3.449776 2.156082 4.653599 5.896170 7.129721 7.692160 6.133872 2.180757 1.095834 4.652563 2.734325 7.160497 7.542914 9.643681 10.080431 8.351317 8.516404 4.846721 7.176495 7.916893 7.774903 7.136368 2.521033 0.000000 3.224167 1.043168 1.806857 4.469638 3.932974 2.491469 2.527070 4.975488 4.594132 4.252751 2.218443 3.189332 2.963525 3.909547 4.934067 2.047907 6.413359 5.457442 3.398412 5.653430 4.844334 5.672496 4.790810 5.684525 3.005530 2.417052 3.073062 3.594249 4.409230 5.957948 0.000000 7.170116 7.169187 5.290894 10.880699 2.910533 4.295310 4.949473 2.184098 2.977654 4.320992 8.620040 9.441776 5.308485 4.512748 3.272278 6.450785 1.106843 5.066882 6.656965 11.745735 11.525480 6.428850 7.119922 2.414734 8.914240 9.049662 9.276364 9.239034 5.415303 3.507273 6.748289 0.000000 6.835841 7.342565 5.933064 10.831740 3.493894 4.698659 4.914020 2.166168 4.065502 5.479854 8.753307 9.384877 6.257524 4.053779 2.626210 6.371732 1.102315 6.409851 7.680396 11.506714 11.660943 7.762807 8.321263 3.701142 8.969796 9.374035 9.271838 8.980903 4.736889 2.360070 7.129359 1.782919 0.000000 7.170099 7.176046 5.294235 10.659879 2.912967 4.297717 4.950774 2.184384 2.981587 4.325573 8.630481 9.182702 5.312649 4.512204 3.271127 6.452714 1.106900 5.071881 6.661447 11.377012 11.319802 6.433974 7.124852 2.418731 9.057718 9.138248 8.866524 8.912896 5.414079 3.505162 6.753842 1.781829 1.782937 0.000000 8.700837 7.347899 4.653364 10.675768 4.163041 4.931291 6.367751 5.156236 2.753805 2.190452 8.621652 9.379288 3.486279 6.979790 6.475650 7.499034 5.125831 1.096656 3.949994 11.749637 10.714234 2.166419 3.455522 2.531950 9.348489 8.547683 8.817947 9.672169 8.072443 7.306567 6.410951 4.775225 6.203848 4.780205 0.000000 6.180848 3.947926 2.627002 6.299488 4.876339 3.998344 4.927769 6.295533 4.630513 3.475094 4.597079 5.344201 2.177928 6.268163 6.847976 4.965010 7.387842 3.947781 1.094555 7.557523 5.979944 3.465116 2.176393 5.596294 5.504673 4.098950 4.809098 6.070479 7.035976 7.943752 2.960850 7.457255 8.363161 7.461521 5.044407 0.000000 4.636395 4.937688 7.412288 2.119549 8.878520 7.542114 6.573872 9.319054 9.888241 9.789448 3.922097 2.686868 8.569223 7.173536 8.538037 5.185435 10.781470 10.991646 8.770741 1.103895 3.396624 11.115463 10.068524 10.894595 3.851349 4.569552 3.348948 2.298680 6.711357 9.101004 5.778351 11.467317 11.086598 11.101474 11.915184 8.012431 0.000000 5.635324 5.300706 7.433292 2.181351 9.120313 7.793161 7.098236 9.744697 9.941701 9.656289 4.331645 2.833936 8.401930 7.885589 9.170588 5.835236 11.176731 10.714737 8.391588 1.120567 2.794148 10.678742 9.571513 10.955093 4.676167 4.724631 2.913436 2.891036 7.629889 9.843838 5.897750 11.869059 11.603151 11.342592 11.668904 7.586510 1.800644 0.000000 6.050331 5.841469 8.269449 2.120853 10.053317 8.648127 7.847617 10.666353 10.928698 10.625354 4.569012 3.413493 9.294226 8.626614 10.003355 6.415607 12.152156 11.709662 9.228130 1.105691 2.673440 11.629257 10.440226 11.979295 4.569594 4.828360 3.940564 3.572194 8.260988 10.653495 6.554478 12.768433 12.551749 12.449489 12.703578 8.329376 1.787531 1.798393 0.000000 6.153132 4.798564 6.545793 2.174733 8.725602 7.340331 7.051621 9.686719 9.256420 8.622901 3.746382 2.825784 7.233103 8.190161 9.422650 5.869114 11.120448 9.465921 6.812493 2.788894 1.121459 9.131113 7.846630 10.320925 4.413902 3.475279 2.567432 3.718066 8.228844 10.301413 5.038959 11.620305 11.760064 11.269242 10.512935 5.839012 3.807867 2.672977 3.117529 0.000000 5.611985 4.082231 5.978164 2.129486 8.261055 6.820387 6.528286 9.256190 8.806322 8.153748 2.850579 2.705518 6.706059 7.726972 8.994206 5.279817 10.721814 9.027985 6.272036 3.403624 1.103933 8.692191 7.366472 9.899341 3.358517 2.207002 2.897990 3.758932 7.781141 9.901221 4.342880 11.089995 11.377446 11.015005 10.100854 5.235979 4.229625 3.819643 3.666106 1.798997 0.000000 6.500280 5.443425 7.568399 2.120279 9.740081 8.290749 7.818903 10.627841 10.378120 9.795618 4.082762 3.414768 8.364784 8.889374 10.222804 6.452934 12.114709 10.698544 7.970636 2.671283 1.105049 10.373991 9.050359 11.466793 4.336230 3.755226 3.722443 4.215459 8.775541 11.047840 5.878810 12.569127 12.692811 12.398002 11.762012 6.944625 3.662090 3.114747 2.420941 1.801199 1.782339 0.000000 9.617547 7.776414 5.318465 10.572847 5.909150 6.149610 7.573442 7.170988 4.667439 3.453169 8.769535 9.487901 3.949869 8.515531 8.348106 8.341890 7.442852 2.162145 3.442989 11.732064 10.265184 1.095147 2.194579 4.847001 9.611675 8.402908 8.829744 10.035911 9.556237 9.306438 6.738717 7.138225 8.542220 7.143476 2.502939 4.360029 12.120861 11.610209 12.570926 9.966822 9.557151 11.227773 0.000000 8.594290 6.431664 4.576479 8.649475 6.176021 5.803793 7.020247 7.612194 5.356196 3.942190 7.101562 7.775418 3.450296 8.237504 8.496914 7.340828 8.337669 3.437605 2.159614 9.867413 8.125669 2.193498 1.095530 5.991568 7.998794 6.527113 7.125691 8.515572 9.141625 9.565227 5.414740 8.204404 9.416335 8.209428 4.349190 2.514420 10.403134 9.781504 10.594503 7.828339 7.361338 9.010976 2.511528 0.000000 C19H21N3O 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 0 0 0 0 0 0 0 0 0 286.22279999999984 AuxInfo=1/0/N:17,20,21,22,23,18,19,15,14,11,12,9,8,10,7,5,13,6,16,2,3,4,1/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.1/rA:44O1NN2NC3C3C3C3C3C3CCC3C3C3C3CC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s6;s5;s5;s9;s2;s4s11;s3s10;s7;s8s14;s1s2s7;s8;s10;s13;s4;s4;s18;s19s22;s9;s11;s11;s12;s12;s14;s15;s2;s17;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3444959 0.1471200 0.1059113 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= 16290 NPrTT= 83167 LenC2= 13592 LenP2D= 42182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.21D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -974.462532666483 -974.468905375599 -0.006372709116 -974.309125902393 0.159779473206 -974.648164725166 -0.339038822773 -974.687681503192 -0.039516778027 -974.802715592891 -0.115034089699 -974.824428339584 -0.021712746692 -974.825985070105 -0.001556730521 -974.828551484081 -0.002566413977 -974.829006903431 -0.000455419350 -974.829071793887 -0.000064890457 -974.829083406463 -0.000011612576 -974.829010291983 0.000073114480 -974.829009834058 0.000000457925 -974.829010596045 -0.000000761987 -974.829010627304 -0.000000031258 -974.829010682666 -0.000000055362 -974.829010690364 -0.000000007698 -974.829010690490 -0.000000000126 -974.829010690546 -0.000000000056 -974.829010690562 -0.000000000016 -974.829010691 21 9.699254388462e+02 -5.843037306961e+03 2.110554402739e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 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= 37128 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448842. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 1.10D+03 1.94D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 3.85D+02 5.10D+00. 132 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 1.36D+00 1.05D-01. 132 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 5.27D-04 2.24D-03. 87 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 7.84D-08 2.71D-05. 12 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 7.87D-12 2.47D-07. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 2.28D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 629 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.811 -13.531 336.986 -16.547 -4.489 118.781 572.180 -46.069 751.397 -55.468 -11.601 193.294 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4483.300S Sun Jul 9 23:28:44 2017 -18.70737 -14.01439 -13.99326 -13.97775 -9.97996 -9.96330 -9.96141 -9.93965 -9.93813 -9.93750 -9.93575 -9.92848 -9.92825 -9.92713 -9.92247 -9.92110 -9.91666 -9.91347 -9.91126 -9.90876 -9.90196 -9.90185 -9.89876 -0.91958 -0.88370 -0.82637 -0.81300 -0.79490 -0.78535 -0.74390 -0.71895 -0.69292 -0.68208 -0.66708 -0.63859 -0.62569 -0.60841 -0.58854 -0.58598 -0.56118 -0.53855 -0.51545 -0.50714 -0.49704 -0.49534 -0.47626 -0.44659 -0.43808 -0.42510 -0.42198 -0.41108 -0.40562 -0.40087 -0.39997 -0.39469 -0.38742 -0.38254 -0.38093 -0.37337 -0.35748 -0.35622 -0.35435 -0.34676 -0.33518 -0.33316 -0.33004 -0.32820 -0.32364 -0.31587 -0.31148 -0.30745 -0.30400 -0.30170 -0.28464 -0.28087 -0.24229 -0.23864 -0.22598 -0.20211 -0.19242 -0.18438 -0.14823 -0.11949 -0.06383 -0.05854 -0.03205 -0.00212 0.03182 0.07335 0.08202 0.08632 0.08876 0.09188 0.10053 0.10375 0.11491 0.11581 0.11770 0.12599 0.13015 0.13156 0.13559 0.13998 0.14229 0.15012 0.15798 0.15846 0.16085 0.16534 0.17119 0.17932 0.18836 0.19062 0.19264 0.19732 0.20064 0.20829 0.21256 0.21815 0.22275 0.22631 0.22974 0.23167 0.23448 0.23795 0.24026 0.25225 0.25969 0.26358 0.26674 0.26931 0.27448 0.28026 0.28460 0.29218 0.29647 0.30181 0.30777 0.31112 0.31514 0.31871 0.33420 0.33504 0.34212 0.34598 0.34816 0.35270 0.35538 0.36126 0.36352 0.36553 0.36944 0.37132 0.37342 0.37745 0.38671 0.38881 0.38984 0.39726 0.40447 0.41079 0.41212 0.41497 0.41860 0.42437 0.44001 0.44695 0.45795 0.46349 0.47489 0.48482 0.48764 0.49293 0.49846 0.50831 0.53001 0.53471 0.55321 0.56057 0.57058 0.58113 0.58600 0.59937 0.60808 0.61237 0.62014 0.64018 0.65209 0.66793 0.67107 0.68297 0.69701 0.72230 0.72663 0.75639 0.77760 0.78501 0.79356 0.82586 0.83913 0.84402 0.85104 0.87046 0.87924 0.91018 0.91531 0.91829 0.93036 0.93938 0.95183 0.95523 0.96671 0.97108 0.98596 0.99910 1.01027 1.01601 1.03221 1.04406 1.05910 1.06898 1.07483 1.08793 1.09319 1.10059 1.12583 1.12972 1.13464 1.13948 1.15501 1.17904 1.18900 1.19936 1.21042 1.24014 1.25058 1.26522 1.27792 1.29624 1.30196 1.34219 1.36551 1.39078 1.44252 1.46451 1.47358 1.51073 1.54789 1.74673 22.26409 22.41678 22.50661 22.51908 22.54834 22.55697 22.57742 22.57777 22.60282 22.61574 22.63483 22.64309 22.65494 22.66766 22.69383 22.71183 22.74530 22.77068 22.79599 31.53434 31.54521 31.56676 41.59651 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 36 37 38 39 40 41 42 43 44 O N N 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 H H H H H H H H -0.304296 -0.371678 -0.153995 -0.086057 0.298117 -0.092799 0.179837 0.347363 -0.442624 0.408151 -0.396358 -0.334569 -0.050033 -0.390398 -0.454618 0.120975 -0.834730 -0.398317 -0.327423 -0.618691 -0.617780 -0.252686 -0.218549 0.262247 0.252450 0.206257 0.175836 0.255691 0.286985 0.237946 0.372440 0.235087 0.242725 0.234942 0.238672 0.255274 0.236071 0.184144 0.217520 0.184977 0.219028 0.223936 0.234021 0.234909 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 22 23 O N N N C C C C C C C C C C C C C C C C C C C -0.304296 0.000762 -0.153995 -0.086057 0.298117 -0.092799 0.179837 0.347363 -0.180377 0.408151 0.062350 0.096959 -0.050033 -0.103413 -0.216672 0.120975 -0.121976 -0.159646 -0.072150 0.019044 0.010161 -0.018664 0.016359 0.00000 -2.24440514e+00 1.33154855e+00 6.53704409e-01 3.08811154e+02 -1.35311068e+01 3.36985629e+02 -1.65469926e+01 -4.48947616e+00 1.18781134e+02 -7.1841 -1.3703 0.0005 0.0007 0.0008 2.7793 19.5711 29.0746 31.7866 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4959 28.8645 31.7634 66.4666 74.8253 91.1172 99.2644 108.8260 119.8077 180.2408 182.5371 200.5980 212.6229 223.6070 235.3878 249.8402 265.0852 273.6424 323.7157 333.5529 350.8899 357.8604 386.8375 403.2739 419.6632 435.5576 473.1452 477.3957 500.2037 523.6097 552.5361 567.1426 597.1370 600.7099 613.1265 662.1810 707.6427 720.2966 744.0040 759.9554 772.8690 789.4226 810.7897 812.7330 835.3786 867.0786 873.8595 901.7038 902.7718 929.3488 951.4174 967.2715 970.5728 995.1283 999.2943 1011.1626 1015.1712 1029.7570 1034.9325 1047.1625 1056.7698 1071.3647 1077.2394 1091.2359 1130.4230 1138.2232 1144.9057 1168.9429 1194.1463 1210.7634 1215.9869 1250.7865 1262.4307 1264.0280 1273.7571 1278.5392 1300.3972 1307.0759 1325.9508 1336.7008 1361.4040 1370.4805 1384.3703 1398.1009 1406.4025 1418.5319 1428.6872 1439.1663 1450.1439 1458.3060 1461.4116 1467.1174 1471.3220 1471.9882 1474.9946 1479.9225 1480.5552 1485.2603 1531.6267 1550.2071 1560.5426 1583.9589 1587.8722 1614.2939 1632.6052 2837.3418 2843.5893 2861.7321 2973.1528 3011.4521 3016.0898 3022.2547 3047.2437 3051.5262 3076.3982 3081.0393 3084.0462 3091.4531 3124.4771 3133.1274 3137.9874 3140.3716 3153.6726 3154.1235 3157.0113 3169.3924 3.7758 3.7546 3.1289 5.7867 4.2085 2.5249 4.8277 4.2473 3.2985 1.9091 1.2408 3.3623 1.1107 2.4083 1.8485 4.0067 3.7343 3.0560 3.9308 5.4195 5.0190 2.9201 3.2117 3.6365 2.8687 3.8078 2.8845 3.8615 3.5618 5.9653 5.1295 4.4429 5.0636 3.7740 6.9228 5.9136 6.8064 5.4642 2.0155 1.5783 2.5808 4.7948 3.7617 2.8441 2.5150 1.4261 1.3959 1.1186 5.4795 1.5893 2.6760 3.3151 1.3894 1.3356 1.3865 2.2670 3.3176 2.6826 1.5727 1.5665 2.4269 2.3732 1.6687 1.3700 1.6829 1.5091 1.8289 1.1182 1.9537 1.9246 1.6727 3.2003 2.0427 1.8915 1.8252 2.1552 1.7885 1.6693 1.3332 4.5678 2.4464 1.3259 2.0148 1.4670 3.3306 1.1401 7.9441 1.1445 1.1291 3.3646 1.0557 1.0575 1.3900 1.4674 1.0519 1.0891 1.2718 1.0589 5.5253 2.0503 6.1106 5.4863 4.9846 6.4526 6.1948 1.0582 1.0642 1.0634 1.0383 1.0599 1.0722 1.0705 1.0972 1.0886 1.1012 1.1001 1.1039 1.0976 1.0874 1.0890 1.0885 1.0909 1.0941 1.0907 1.0906 1.1004 0.0008 0.0018 0.0019 0.0151 0.0139 0.0124 0.0280 0.0296 0.0279 0.0365 0.0244 0.0797 0.0296 0.0709 0.0603 0.1474 0.1546 0.1348 0.2427 0.3553 0.3641 0.2203 0.2832 0.3484 0.2977 0.4256 0.3805 0.5185 0.5251 0.9636 0.9227 0.8420 1.0638 0.8024 1.5333 1.5278 2.0082 1.6703 0.6573 0.5371 0.9083 1.7605 1.4570 1.1069 1.0341 0.6317 0.6280 0.5359 2.6311 0.8088 1.4272 1.8274 0.7711 0.7793 0.8157 1.3657 2.0144 1.6760 0.9924 1.0121 1.5969 1.6050 1.1409 0.9612 1.2671 1.1519 1.4125 0.9002 1.6414 1.6623 1.4572 2.9499 1.9181 1.7806 1.7448 2.0757 1.7819 1.6803 1.3810 4.8087 2.6715 1.4672 2.2751 1.6895 3.8815 1.3516 9.5536 1.3966 1.3990 4.2157 1.3284 1.3411 1.7729 1.8734 1.3484 1.4054 1.6426 1.3762 7.6368 2.9030 8.7676 8.1099 7.4048 9.9072 9.7284 5.0192 5.0701 5.1312 5.4075 5.6631 5.7469 5.7611 6.0028 5.9726 6.1403 6.1531 6.1861 6.1802 6.2547 6.2987 6.3153 6.3389 6.4110 6.3933 6.4042 6.5128 0.6155 1.9588 0.1375 2.0044 0.6787 0.6183 2.4186 1.7218 4.0663 0.8489 0.5996 4.5816 2.9616 0.4582 0.5545 0.3046 1.3471 7.6247 2.3006 0.4286 11.9870 16.2553 7.1177 0.2332 4.3182 0.7593 10.5751 11.8139 1.0578 8.5276 6.1338 0.2230 0.7528 0.3471 4.0302 9.6401 1.1269 24.5817 0.4814 49.4725 9.6238 2.8670 9.8778 5.9935 4.7009 2.4260 14.4100 94.7090 1.3790 22.5155 9.0493 5.9755 10.2888 0.1145 1.8990 7.6131 16.2506 7.9407 22.5861 4.9764 30.0607 27.1540 13.2238 11.1926 9.7206 4.4693 3.4565 1.7010 10.8159 1.7360 5.8205 31.5033 20.3940 0.8697 2.3100 10.7826 17.6287 4.3647 0.5957 13.9382 12.7518 0.3754 8.0107 11.1600 9.4203 3.8865 9.6758 4.3551 10.7524 35.5452 13.7369 7.9265 19.3278 18.3290 26.6447 14.5271 3.5636 10.1368 79.3798 279.6070 103.5567 8.7325 34.6445 118.1999 15.3188 70.2170 83.8138 217.5280 32.1306 31.8034 45.1504 71.6606 17.8085 2.9082 9.8206 62.2410 37.7551 18.0216 4.6107 17.0713 2.3661 11.7191 32.3915 392.0765 174.5769 29.0671 8 7 7 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 1 1 1 1 1 1 1 1 -0.03 -0.09 -0.04 0.00 -0.08 -0.08 0.03 -0.04 -0.03 -0.05 0.07 0.05 0.00 0.00 0.00 0.01 -0.03 -0.03 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