Gaussian 09 GINC-KIMIK2075 CBGUSER 000207746 EM64L-G09RevD.01 13-Nov-2017 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 216.15129999999988 0 1 AuxInfo=1/0/N:13,17,7,16,14,12,5,15,10,11,6,8,9,4,3,2,1/CRV:2.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:35OO1NNCC3CC3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;;s5;s1s6;s2s3s6;s6;s4s10;s8;s7;s11s12;s1;s15;s16;s5;s5;s7;s7;s3;s10;s12;s13;s13;s13;s14;s15;s15;s4;s4;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28274.inp" -scrdir="/scratch/" chk=000207746.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 000207746 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 14 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 15.9949146 15.9949146 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 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 0 2 2 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 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 10 10 11 12 12 13 13 13 14 15 15 15 16 16 17 17 8 15 9 5 9 22 11 31 32 7 18 19 8 9 10 13 20 21 12 11 23 14 14 24 25 26 27 28 16 29 30 17 33 34 35 1.382 1.4626 1.2247 1.4822 1.3928 1.0205 1.4254 1.0117 1.0129 1.5377 1.1186 1.112 1.4116 1.5008 1.3967 1.5246 1.1087 1.1097 1.4011 1.4098 1.0951 1.4088 1.3944 1.086 1.0956 1.0963 1.1038 1.089 1.4965 1.1061 1.1055 1.3292 1.1046 1.082 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 9 11 11 31 3 3 3 7 7 18 8 8 9 5 5 5 13 13 20 1 1 6 2 2 3 6 6 11 4 4 10 8 8 14 7 7 7 25 25 26 11 11 12 1 1 1 16 16 29 15 15 17 16 16 34 1 3 3 3 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 15 9 22 22 31 32 32 7 18 19 18 19 19 9 10 10 13 20 21 20 21 21 6 12 12 3 6 6 11 23 23 10 14 14 14 24 24 25 26 27 26 27 27 12 28 28 16 29 30 29 30 30 17 33 33 34 35 35 118.238 120.1335 116.2602 120.652 114.6967 114.6 110.5325 112.6965 108.6334 107.9515 109.4475 110.8328 107.0967 124.8288 118.6217 116.5248 113.1274 108.6364 109.5417 109.7664 110.0136 105.4618 114.3755 124.341 121.2835 121.2331 121.731 116.8389 120.7171 118.6454 120.6366 119.9868 120.1668 119.6639 119.4896 121.3194 119.1905 111.8723 111.059 111.5063 107.4418 107.5932 107.133 120.2229 120.1979 119.5766 103.3362 108.5927 108.3799 112.4096 112.8994 110.8069 123.178 114.1166 122.7047 122.9377 124.2657 112.7965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 8 9 9 9 22 22 22 5 5 22 22 31 31 32 32 3 3 3 18 18 18 19 19 19 9 9 10 10 8 8 10 10 8 8 9 9 5 5 5 20 20 20 21 21 21 1 1 6 6 6 6 23 23 4 4 10 10 8 8 24 24 1 1 29 29 30 30 15 15 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 8 8 15 15 15 5 5 5 5 5 5 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 6 12 16 29 30 7 18 19 7 18 19 2 6 2 6 10 14 10 14 13 20 21 13 20 21 13 20 21 1 12 1 12 2 3 2 3 11 23 11 23 25 26 27 25 26 27 25 26 27 14 24 14 24 4 14 4 14 12 28 12 28 11 28 11 28 17 33 17 33 17 33 34 35 34 35 176.7185 -3.2871 -177.4174 -57.8722 62.5719 95.5944 -25.8639 -141.6726 -65.0894 173.4523 57.6436 9.4132 -175.6016 169.2422 -15.7725 -154.5097 30.4151 -25.0796 159.8452 71.1718 -166.6789 -51.955 -167.8333 -45.6841 69.0399 -49.9327 72.2166 -173.0595 -1.7632 178.2422 -179.8881 0.1172 -148.6479 36.3936 29.5126 -145.4459 -0.3727 179.2934 -178.6525 1.0136 54.0771 174.1217 -66.4706 -67.4382 52.6064 172.014 176.9426 -63.0128 56.3948 -179.827 -0.0899 0.1671 179.9042 -174.7552 0.3449 5.5855 -179.3145 175.0371 -4.3836 -0.054 -179.4747 -0.1975 179.2269 -179.9402 -0.5158 -176.1032 4.1821 67.0122 -112.7025 -59.2367 121.0486 -179.6693 0.2359 0.0212 179.9264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 210 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= 9591 NPrTT= 48616 LenC2= 8658 LenP2D= 28033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.59D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00224 0.00307 0.00374 0.00426 0.00537 0.00866 0.01242 0.01344 0.01454 0.01652 0.01837 0.01854 0.01950 0.02033 0.02049 0.02079 0.02088 0.02113 0.02138 0.03046 0.03241 0.03465 0.03566 0.04165 0.04790 0.04958 0.05355 0.05563 0.05585 0.06630 0.07431 0.08425 0.09479 0.11380 0.12263 0.12771 0.13636 0.14524 0.15941 0.15960 0.15974 0.15999 0.16000 0.16009 0.16022 0.16049 0.16061 0.16118 0.16176 0.20913 0.21900 0.22032 0.22103 0.22399 0.22823 0.23616 0.24713 0.24918 0.25002 0.25113 0.25512 0.28747 0.29896 0.31715 0.31748 0.32354 0.32639 0.32742 0.33001 0.33064 0.33149 0.33220 0.33387 0.33912 0.34127 0.34217 0.34244 0.34833 0.34934 0.35719 0.35784 0.36171 0.37633 0.39793 0.40828 0.42630 0.43711 0.44381 0.45016 0.45433 0.45676 0.45747 0.46098 0.48095 0.53902 0.60315 0.77130 0.87266 RFO step: Lambda=-8.99300371D-09. 1 2 3 0.00351659 0.00000576 0.00000000 0.00000329 0.00000007 0.00000007 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 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 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 2.68935 2.79210 2.41403 2.77595 2.60682 1.94104 2.64199 1.91800 1.91849 2.92874 2.08585 2.09362 2.70088 2.86948 2.66915 2.91748 2.09490 2.09053 2.67065 2.68112 2.07237 2.68672 2.66320 2.06706 2.09279 2.08859 2.09089 2.07253 2.84546 2.09936 2.09395 2.56101 2.07671 2.06974 2.07331 2.06447 2.12624 2.10787 2.04741 2.11263 2.10335 2.06720 1.97471 1.87320 1.89274 1.91200 1.91470 1.89457 2.20796 2.06633 2.00889 1.97933 1.88533 1.89262 1.91545 1.92167 1.86563 2.05711 2.13541 2.09065 2.13313 2.10662 2.04334 2.13812 2.02502 2.12002 2.10656 2.11732 2.05930 2.10898 2.10824 2.06594 1.93972 1.94072 1.93494 1.88112 1.88653 1.87836 2.10297 2.09626 2.08396 1.87613 1.89288 1.91923 1.93145 1.94180 1.90170 2.16222 2.01840 2.10219 2.12031 2.12507 2.03781 3.03772 -0.10818 -3.00189 -0.91298 1.16489 1.67497 -0.43630 -2.47989 -1.40292 2.76900 0.72541 0.03617 -3.11987 3.11617 -0.03988 3.14074 0.00018 -0.00054 -3.14109 1.07778 -3.07837 -1.06244 -3.11624 -0.98921 1.02672 -1.03819 1.08884 3.10477 -0.00510 3.14069 -3.14058 0.00521 -3.06456 0.09125 0.07109 -3.05628 -0.00277 3.13269 -3.13894 -0.00348 1.02436 3.12000 -1.07423 -1.08578 1.00985 3.09881 -3.13476 -1.03912 1.04984 -3.14059 -0.00656 -0.00338 3.13064 3.14105 -0.00155 0.00592 -3.13668 -3.13912 0.00284 0.00348 -3.13774 -0.00106 3.14017 -3.13526 0.00597 -2.20175 0.96901 2.01728 -1.09515 -0.09956 3.07120 -3.09860 0.04050 0.01250 -3.13158 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00005 0.00001 0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00005 -0.00002 -0.00006 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00002 -0.00009 -0.00014 0.00003 0.00013 -0.00003 -0.00004 0.00006 0.00010 0.00009 -0.00012 -0.00013 0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00005 -0.00002 0.00003 0.00009 -0.00002 -0.00003 0.00006 -0.00003 -0.00009 0.00008 0.00000 0.00005 0.00002 -0.00008 0.00001 0.00006 -0.00007 0.00002 0.00003 -0.00005 0.00002 0.00001 0.00004 -0.00007 0.00002 -0.00002 0.00003 -0.00003 0.00000 -0.00003 -0.00004 0.00000 -0.00009 0.00013 0.00003 0.00004 -0.00008 0.00003 0.00006 0.00010 -0.00016 0.00159 0.00176 -0.00117 -0.00132 -0.00131 -0.00266 -0.00262 -0.00263 -0.00300 -0.00295 -0.00296 -0.00025 -0.00054 0.00006 -0.00022 -0.00013 -0.00014 -0.00027 -0.00027 0.00047 0.00046 0.00039 0.00055 0.00054 0.00048 0.00053 0.00051 0.00045 0.00042 0.00026 0.00023 0.00007 -0.00026 0.00002 -0.00007 0.00021 -0.00003 0.00009 -0.00020 -0.00008 0.00023 0.00015 0.00016 0.00028 0.00021 0.00022 0.00025 0.00017 0.00018 -0.00023 -0.00024 -0.00006 -0.00007 -0.00002 -0.00002 -0.00015 -0.00015 0.00004 0.00007 0.00003 0.00007 0.00001 -0.00003 0.00002 -0.00002 -0.00094 -0.00069 -0.00083 -0.00057 -0.00089 -0.00064 0.00038 0.00020 0.00011 -0.00007 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00004 0.00008 -0.00003 0.00001 0.00002 -0.00002 0.00002 0.00008 -0.00005 -0.00003 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00005 -0.00004 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00007 0.00004 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00005 0.00053 0.00062 -0.00037 -0.00039 -0.00033 -0.00084 -0.00087 -0.00090 -0.00091 -0.00093 -0.00096 -0.00014 -0.00014 -0.00008 -0.00007 0.00028 0.00044 -0.00025 -0.00009 0.00016 0.00019 0.00020 0.00025 0.00029 0.00029 0.00023 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0.00004 -0.00005 0.00000 0.00003 0.00003 -0.00006 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00005 0.00003 0.00004 -0.00013 0.00009 0.00002 0.00003 -0.00009 0.00006 0.00004 0.00007 -0.00011 0.00212 0.00238 -0.00154 -0.00171 -0.00164 -0.00351 -0.00349 -0.00353 -0.00390 -0.00388 -0.00393 -0.00039 -0.00067 -0.00001 -0.00029 0.00015 0.00030 -0.00051 -0.00036 0.00063 0.00065 0.00058 0.00080 0.00083 0.00076 0.00076 0.00078 0.00072 0.00051 0.00025 0.00038 0.00012 -0.00021 0.00006 -0.00009 0.00019 -0.00007 0.00006 -0.00019 -0.00006 0.00039 0.00034 0.00036 0.00040 0.00034 0.00036 0.00034 0.00029 0.00031 -0.00033 -0.00029 -0.00006 -0.00002 0.00011 -0.00003 -0.00003 -0.00017 -0.00005 -0.00006 0.00010 0.00009 -0.00005 -0.00005 -0.00009 -0.00009 -0.00037 -0.00035 -0.00030 -0.00028 -0.00030 -0.00028 0.00000 0.00016 -0.00003 0.00013 2.68937 2.79211 2.41399 2.77598 2.60682 1.94100 2.64198 1.91800 1.91849 2.92875 2.08587 2.09358 2.70090 2.86944 2.66913 2.91741 2.09491 2.09051 2.67064 2.68114 2.07238 2.68672 2.66320 2.06706 2.09280 2.08860 2.09088 2.07254 2.84543 2.09937 2.09394 2.56099 2.07672 2.06975 2.07332 2.06442 2.12606 2.10798 2.04751 2.11262 2.10333 2.06724 1.97483 1.87337 1.89256 1.91183 1.91472 1.89461 2.20795 2.06633 2.00890 1.97928 1.88533 1.89255 1.91549 1.92177 1.86560 2.05705 2.13549 2.09064 2.13303 2.10670 2.04336 2.13815 2.02504 2.11997 2.10657 2.11736 2.05925 2.10898 2.10828 2.06589 1.93972 1.94075 1.93497 1.88106 1.88654 1.87835 2.10300 2.09623 2.08395 1.87608 1.89291 1.91927 1.93132 1.94189 1.90172 2.16225 2.01832 2.10225 2.12035 2.12514 2.03770 3.03984 -0.10580 -3.00343 -0.91469 1.16325 1.67146 -0.43979 -2.48342 -1.40682 2.76511 0.72148 0.03578 -3.12055 3.11615 -0.04017 3.14089 0.00048 -0.00105 -3.14145 1.07841 -3.07772 -1.06185 -3.11544 -0.98838 1.02749 -1.03743 1.08963 3.10549 -0.00459 3.14094 -3.14020 0.00533 -3.06478 0.09131 0.07101 -3.05609 -0.00284 3.13275 -3.13913 -0.00354 1.02476 3.12034 -1.07387 -1.08538 1.01020 3.09917 -3.13442 -1.03883 1.05014 -3.14092 -0.00685 -0.00344 3.13062 3.14116 -0.00158 0.00589 -3.13685 -3.13917 0.00278 0.00358 -3.13765 -0.00111 3.14013 -3.13535 0.00588 -2.20212 0.96866 2.01698 -1.09543 -0.09986 3.07092 -3.09860 0.04066 0.01247 -3.13145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.014464 0.003516 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.798749e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 10 10 11 12 12 13 13 13 14 15 15 15 16 16 17 17 8 15 9 5 9 22 11 31 32 7 18 19 8 9 10 13 20 21 12 11 23 14 14 24 25 26 27 28 16 29 30 17 33 34 35 1.4231 1.4775 1.2775 1.469 1.3795 1.0272 1.3981 1.015 1.0152 1.5498 1.1038 1.1079 1.4292 1.5185 1.4125 1.5439 1.1086 1.1063 1.4132 1.4188 1.0967 1.4218 1.4093 1.0938 1.1075 1.1052 1.1065 1.0967 1.5058 1.1109 1.1081 1.3552 1.0989 1.0953 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 9 11 11 31 3 3 3 7 7 18 8 8 9 5 5 5 13 13 20 1 1 6 2 2 3 6 6 11 4 4 10 8 8 14 7 7 7 25 25 26 11 11 12 1 1 1 16 16 29 15 15 17 16 16 34 1 3 3 3 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 15 9 22 22 31 32 32 7 18 19 18 19 19 9 10 10 13 20 21 20 21 21 6 12 12 3 6 6 11 23 23 10 14 14 14 24 24 25 26 27 26 27 27 12 28 28 16 29 30 29 30 30 17 33 33 34 35 35 118.2852 121.8244 120.7719 117.3081 121.0449 120.513 118.4421 113.1425 107.3264 108.4458 109.5496 109.7042 108.551 126.5066 118.3918 115.1008 113.4074 108.0214 108.4391 109.747 110.1039 106.8926 117.8639 122.35 119.7856 122.2194 120.7005 117.0748 122.5055 116.0252 121.4684 120.6972 121.3134 117.9894 120.8356 120.7934 118.3696 111.138 111.1953 110.8638 107.7801 108.09 107.6219 120.4914 120.1067 119.4019 107.4945 108.4541 109.9638 110.6639 111.2572 108.9593 123.8861 115.646 120.4467 121.4845 121.7575 116.7578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 8 8 8 9 9 9 22 22 22 5 5 22 22 31 31 32 32 3 3 3 18 18 18 19 19 19 9 9 10 10 8 8 10 10 8 8 9 9 5 5 5 20 20 20 21 21 21 1 1 6 6 6 6 23 23 4 4 10 10 8 8 24 24 1 1 29 29 30 30 15 15 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 8 8 15 15 15 5 5 5 5 5 5 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 12 12 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 6 12 16 29 30 7 18 19 7 18 19 2 6 2 6 10 14 10 14 13 20 21 13 20 21 13 20 21 1 12 1 12 2 3 2 3 11 23 11 23 25 26 27 25 26 27 25 26 27 14 24 14 24 4 14 4 14 12 28 12 28 11 28 11 28 17 33 17 33 17 33 34 35 34 174.0486 -6.1983 -171.9956 -52.3101 66.7435 95.9689 -24.9981 -142.0872 -80.3812 158.6519 41.5628 2.0724 -178.7556 178.5431 -2.2849 179.9512 0.0106 -0.0307 -179.9714 61.7524 -176.3775 -60.8733 -178.5475 -56.6774 58.8268 -59.4839 62.3862 177.8904 -0.292 179.9484 -179.9419 0.2984 -175.5865 5.2282 4.0734 -175.1119 -0.1588 179.4899 -179.8481 -0.1994 58.6917 178.7628 -61.5489 -62.2108 57.8603 177.5486 -179.6083 -59.5372 60.1511 -179.9424 -0.3761 -0.1939 179.3724 179.9687 -0.0887 0.3389 -179.7185 -179.8584 0.1627 0.1994 -179.7795 -0.0605 179.9186 -179.6372 0.342 -126.1509 55.52 115.5815 -62.7476 -5.7042 175.9667 -177.5365 2.3207 0.7162 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 216.15129999999988 AuxInfo=1/0/N:13,17,7,16,14,12,5,15,10,11,6,8,9,4,3,2,1/CRV:2.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:35OO1NNCC3CC3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;;s5;s1s6;s2s3s6;s6;s4s10;s8;s7;s11s12;s1;s15;s16;s5;s5;s7;s7;s3;s10;s12;s13;s13;s13;s14;s15;s15;s4;s4;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.979854 0.000000 2.695393 2.282314 0.000000 5.593817 5.132576 6.049965 0.000000 3.957222 2.788373 1.482207 7.335578 0.000000 2.347975 2.384488 2.465741 3.736295 3.844623 0.000000 4.211026 3.627413 2.513987 8.281296 1.537658 4.639803 0.000000 1.381997 3.633007 3.031192 4.215900 4.469084 1.411647 5.010797 0.000000 2.839549 1.224733 1.392825 4.916719 2.491922 1.500800 3.390537 2.581690 0.000000 3.633577 2.836683 3.639490 2.455232 4.909908 1.396746 5.827603 2.415086 2.464873 0.000000 4.171982 4.226116 4.846033 1.425420 6.206501 2.439292 7.063174 2.793233 3.780782 1.409811 0.000000 2.461264 4.797911 4.403051 3.731011 5.858289 2.451555 6.396745 1.401146 3.857297 2.808446 2.430317 0.000000 4.085071 4.822215 3.151779 8.962302 2.555492 5.226806 1.524637 5.203531 4.266308 6.557228 7.641238 6.504899 0.000000 3.710227 5.031298 5.146562 2.456549 6.598461 2.820588 7.297545 2.414740 4.319059 2.436814 1.408764 1.394369 7.609893 0.000000 1.462572 5.419700 4.026884 6.487303 5.147419 3.698545 5.153547 2.441660 4.298511 4.854135 5.090349 2.868279 4.637731 4.261665 0.000000 2.321265 5.878685 4.181653 7.822879 4.932620 4.648611 4.603987 3.633786 4.815296 5.952960 6.404427 4.318547 3.714585 5.701617 1.496477 0.000000 3.603108 7.194318 5.449103 8.971185 6.078940 5.947749 5.604675 4.851560 6.141287 7.221348 7.568422 5.338526 4.482264 6.732093 2.486659 1.329247 0.000000 4.721472 2.383587 2.123130 7.261358 1.118593 4.076534 2.181967 4.983768 2.592755 4.896737 6.277919 6.342571 3.502079 6.889395 6.021916 5.936181 7.120640 0.000000 4.486453 3.695952 2.109395 7.923905 1.112021 4.531226 2.194816 5.063967 3.307711 5.571397 6.821248 6.407990 2.753364 7.172498 5.562260 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4.642460 6.370989 5.873076 4.034289 6.193624 2.708128 4.885624 5.010085 5.063207 2.757353 5.502796 4.077028 1.110935 2.163812 3.224372 6.712342 6.091502 7.253774 6.300730 3.776965 6.000394 2.269513 5.705573 6.144510 4.447399 4.579342 0.000000 2.128103 6.268071 4.671661 6.570167 5.896733 4.184464 6.595586 2.833107 5.011112 5.192082 5.252286 2.893057 6.062580 4.243397 1.108068 2.169088 2.666848 6.675548 5.867517 7.583376 6.907418 3.741846 6.188278 2.339113 6.016799 6.904518 5.164934 4.732255 1.806068 0.000000 6.271880 6.007807 7.035143 1.014963 8.329518 4.584566 9.081731 4.860336 5.843765 3.371431 2.109116 4.082523 9.536850 2.682706 6.958891 8.410050 9.421257 8.275384 9.035408 10.036337 8.591651 7.112463 3.729944 4.777680 10.170312 10.236597 8.754277 2.504556 6.705788 6.900183 0.000000 6.240356 4.812808 6.309139 1.015223 7.427162 4.068317 8.179320 4.842877 4.980729 2.660350 2.103957 4.558263 8.877985 3.376483 7.240801 8.571566 9.655383 7.184451 8.219120 9.033868 7.615641 6.629968 2.499721 5.500868 9.569320 9.566919 8.248110 3.720829 7.131211 7.336924 1.744230 0.000000 2.696270 6.171428 4.082823 8.190130 4.760491 4.919476 4.778077 4.024143 4.991625 6.244054 6.808853 4.820868 3.668778 6.175303 2.215257 1.098949 2.133946 5.818671 4.699620 5.662845 5.228930 3.158684 6.995775 4.648053 3.539638 4.264975 2.815531 6.905545 2.598458 3.125415 8.738388 8.758270 0.000000 4.412757 8.094590 5.842274 9.986061 6.330289 6.808329 6.558397 5.783619 6.891132 8.135457 8.597868 6.386229 5.438815 7.794355 3.524597 2.141651 1.095259 7.370012 5.858566 7.233443 7.262614 4.876030 8.933995 5.951007 4.838414 6.031343 4.908923 8.391122 4.145035 3.759742 10.454042 10.623079 2.484190 0.000000 3.876036 7.887546 5.831933 8.992977 6.643962 6.222611 7.211288 5.032476 6.630744 7.411526 7.653716 5.347968 6.362000 6.707710 2.790631 2.146057 1.097151 7.569510 6.241479 8.011098 7.818375 4.824019 8.312453 4.772209 5.912776 7.128958 5.678968 7.178778 3.523941 2.469057 9.354418 9.712945 3.119831 1.866911 0.000000 0.5123406 0.3243217 0.2084038 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= 201 201 201 201 201 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 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 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= 9591 NPrTT= 48616 LenC2= 8623 LenP2D= 27723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.03D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -764.751837050814 -764.744762336000 0.007074714814 -764.942481362908 -0.197719026909 -764.467127517130 0.475353845779 -765.065145845518 -0.598018328388 -765.102243500961 -0.037097655443 -765.105002401345 -0.002758900385 -765.105081529618 -0.000079128272 -765.105102320456 -0.000020790839 -765.105132297767 -0.000029977311 -765.105132131230 0.000000166536 -765.105132541306 -0.000000410076 -765.105132610119 -0.000000068812 -765.105132641236 -0.000000031117 -765.105132641880 -0.000000000645 -765.105132641939 -0.000000000058 -765.105132641950 -0.000000000011 -765.105132642 17 7.620348963863e+02 -4.178878797093e+03 1.454285739910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.87797586e-01 1.46149422e+00 5.79351577e-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 7 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 0.010567341 0.008677627 0.004627795 0.003438812 -0.044802528 -0.051061575 0.011273464 -0.003801215 -0.003664931 0.009351714 0.008185675 -0.005919036 -0.006139766 -0.012438736 -0.001012022 -0.001400361 -0.002748217 -0.000889420 0.002478324 -0.003066787 -0.007777955 0.000071248 -0.006542651 -0.000782429 0.003517124 0.036902384 0.049481630 -0.004702337 -0.004610198 -0.003129073 -0.013986585 -0.012131178 0.001882712 0.002384867 0.005248689 0.001200873 0.000201127 0.005933480 0.000235684 -0.005923924 -0.001336254 -0.001092666 -0.000079146 -0.009287380 -0.003679734 -0.003300638 -0.012356021 -0.004984515 0.014275969 0.018671907 0.007815631 -0.003288485 0.008499119 0.005315111 0.000733484 0.001792444 -0.002290218 0.000560775 -0.000653527 0.001665031 -0.000725631 -0.001819450 0.001845436 -0.006782445 0.001308723 -0.000856483 0.001012886 0.000007031 -0.000456640 -0.000155048 0.004800425 0.001610666 0.002961247 -0.003160135 0.005885655 0.003589593 0.004440436 -0.002583652 0.003915905 -0.004432204 -0.000927026 -0.004670521 0.001274268 0.000787703 -0.002257106 0.003386482 0.001142650 -0.001942982 0.004910448 0.001642011 -0.010954251 0.005540936 0.003240067 0.002652304 -0.011098367 -0.002007191 -0.005995142 0.010206738 0.002885824 0.010704079 -0.001259464 -0.000856023 -0.011385896 0.005757499 0.002706109 0.051061575 0.010633561 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.130407093649 -765.130414319677 -0.000007226028 -765.130414128514 0.000000191163 -765.130414355840 -0.000000227326 -765.130414371451 -0.000000015611 -765.130414372734 -0.000000001283 -765.130414373217 -0.000000000482 -765.130414373231 -0.000000000014 -765.130414373236 -0.000000000005 -765.130414373 9 7.612852353296e+02 -4.140720284345e+03 1.435831741635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 402653184 MDV= 175201604 LenX= 175201604 LenY= 175158727 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799583 -18.706279 -14.001966 -13.997213 -9.980445 -9.969550 -9.961039 -9.945768 -9.925545 -9.915252 -9.913995 -9.912325 -9.907846 -9.904162 -9.892864 -9.884872 -9.878530 -0.969838 -0.918708 -0.835272 -0.818223 -0.765289 -0.731539 -0.697876 -0.680814 -0.663600 -0.629248 -0.615662 -0.568013 -0.545363 -0.534394 -0.520640 -0.499359 -0.491793 -0.475413 -0.467699 -0.445016 -0.431664 -0.420004 -0.407243 -0.399040 -0.383593 -0.380911 -0.374163 -0.370952 -0.356380 -0.354193 -0.340119 -0.334233 -0.331285 -0.323859 -0.313769 -0.304953 -0.295292 -0.291841 -0.283348 -0.278307 -0.252363 -0.239633 -0.218895 -0.192137 -0.183488 -0.161477 -0.056512 -0.051152 -0.012836 0.035182 0.049458 0.064208 0.074329 0.092255 0.094685 0.104981 0.110457 0.115532 0.124584 0.128002 0.129487 0.133901 0.145771 0.152796 0.157991 0.161765 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|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 1.13230 0.85942 0.93558 0.91682 1.13495 1.01297 1.28807 0.38619 0.22906 0.45338 1.13250 0.85923 0.96851 0.86161 1.29492 1.02766 1.05915 0.46774 0.25300 0.38423 1.15917 0.83110 0.82448 0.72440 0.96050 1.03059 1.12090 0.11448 0.22264 0.40811 1.15901 0.83144 0.80863 0.75560 0.96588 0.99601 1.19664 0.21444 0.25520 0.52676 1.17432 0.81428 0.73256 0.62371 0.79161 0.93344 0.90986 0.06681 0.18090 0.14856 1.17432 0.81385 0.74743 0.50519 0.90689 0.88657 0.81895 -0.03534 -0.11844 0.18826 1.17432 0.81429 0.72780 0.60115 0.89810 0.86241 0.88952 0.14271 0.07805 0.15583 1.17439 0.81389 0.76378 0.33629 0.81806 0.88510 0.83821 0.01798 -0.09908 0.17002 1.17452 0.81398 0.78667 0.24625 0.87935 0.84790 0.76359 0.09659 0.08537 0.15188 1.17430 0.81401 0.74349 0.59358 0.89512 0.93561 0.80411 0.13483 0.21519 0.24578 1.17440 0.81409 0.76563 0.30522 0.87385 0.89806 0.79744 -0.12508 -0.20097 0.14766 1.17431 0.81412 0.74736 0.51535 0.89805 0.92386 0.81846 0.00847 0.16338 0.25811 1.17426 0.81440 0.72517 0.68112 0.91527 0.87032 0.91472 0.23334 0.13873 0.22261 1.17432 0.81412 0.74300 0.55756 0.92121 0.89011 0.81847 0.19597 0.08836 0.24595 1.17440 0.81414 0.74799 0.64941 0.93363 0.69679 0.96341 0.11664 0.05088 0.18322 1.17447 0.81411 0.76326 0.44879 0.87901 0.79297 0.90658 0.03517 0.17426 0.07974 1.17448 0.81427 0.76021 0.57752 0.92347 0.78795 0.88940 0.24595 0.23268 0.14278 0.50921 0.23958 0.51455 0.28411 0.51313 0.28933 0.51229 0.25839 0.47764 0.15072 0.50588 0.21733 0.51763 0.24473 0.51065 0.28712 0.51110 0.26855 0.51097 0.27279 0.51523 0.26681 0.51061 0.27215 0.51305 0.27146 0.49650 0.20117 0.49461 0.19319 0.51271 0.25383 0.51210 0.26249 0.51203 0.26597 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 N 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 -0.348734 -0.308548 -0.396370 -0.709626 -0.376045 0.112298 -0.344169 0.281355 0.153894 -0.556014 0.549698 -0.321471 -0.689949 -0.449069 -0.330520 -0.068379 -0.548714 0.251201 0.201337 0.197538 0.229321 0.371632 0.276792 0.237638 0.202229 0.220347 0.216236 0.217955 0.217246 0.215490 0.302334 0.312199 0.233462 0.225411 0.221996 0.00000 -7.58108051e-01 1.72169823e+00 3.85410227e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9269 4.3761 0.9796 4.8809 -75.8746 -104.1328 -101.8388 6.5133 6.3203 5.3236 18.0742 -10.1841 -7.8901 6.5133 6.3203 5.3236 -98.9394 133.3389 -65.2008 -30.7103 -3.7489 -48.2981 2.6614 45.7276 -11.5934 -17.6636 -3280.0996 -2529.2831 -692.9076 -4.9060 -5.5759 -41.7333 -369.0747 -187.9466 -370.0296 -890.9763 -775.0192 -459.6606 -43.6610 21.8146 -28.9549 0 -765.1304144 3.234E-9 6.584E-6 13.4376974,-7.5716316,-5.8660659,4.8424444,4.6990226,3.9579485 C01 [X(C13H18N2O2)] -0.7581081 1.7216982 0.3854102 @ 0.000006904 0.000010687 -0.000031199 0.000000646 0.000008703 0.000007213 0.000004781 0.000008128 -0.000010608 -0.000005146 -0.000007170 0.000019091 -0.000008430 -0.000000389 0.000000977 -0.000007293 0.000001089 0.000005599 0.000003237 -0.000002272 -0.000006980 -0.000004947 -0.000000104 0.000024100 0.000005315 -0.000014969 -0.000005337 0.000005805 0.000006629 -0.000000699 0.000004555 0.000008652 -0.000005850 0.000002593 -0.000001617 -0.000004747 -0.000003839 -0.000000481 0.000000390 0.000000182 -0.000003503 0.000002678 0.000000884 -0.000014576 0.000021513 -0.000003969 0.000004048 0.000003553 -0.000001919 -0.000000298 -0.000009304 0.000004800 -0.000003994 0.000000222 0.000000011 0.000004883 -0.000004978 -0.000000742 -0.000001323 -0.000001896 -0.000000964 0.000000030 -0.000000579 -0.000004762 -0.000002475 0.000010071 -0.000001187 -0.000001448 0.000002623 -0.000002233 -0.000000293 0.000001259 0.000001501 -0.000000807 -0.000003344 -0.000000952 -0.000000143 -0.000003371 -0.000000619 -0.000000740 -0.000001164 0.000000293 0.000001053 0.000003989 0.000006116 0.000005726 -0.000001916 -0.000001900 0.000000538 -0.000002976 -0.000002999 0.000002622 -0.000002577 -0.000000295 -0.000001862 -0.000002298 -0.000000234 -0.000002479 -0.000004900 0.000001855 -0.000000983 0.000000505 0.000002948 -0.000000864 0.000000940 216.15129999999988 AuxInfo=1/0/N:13,17,7,16,14,12,5,15,10,11,6,8,9,4,3,2,1/CRV:2.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:35OO1NNCC3CC3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;;s5;s1s6;s2s3s6;s6;s4s10;s8;s7;s11s12;s1;s15;s16;s5;s5;s7;s7;s3;s10;s12;s13;s13;s13;s14;s15;s15;s4;s4;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000207746 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 0 1 AuxInfo=1/0/N:13,17,7,16,14,12,5,15,10,11,6,8,9,4,3,2,1/CRV:2.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:35OO1NNCC3CC3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;;s5;s1s6;s2s3s6;s6;s4s10;s8;s7;s11s12;s1;s15;s16;s5;s5;s7;s7;s3;s10;s12;s13;s13;s13;s14;s15;s15;s4;s4;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29343.inp" -scrdir="/scratch/" chk=000207746-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 000207746 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 14 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 15.9949146 15.9949146 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 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 0 2 2 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 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| 0.000198 0.000054 0.094656 0.029194 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.592096e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1178.4728795736 206 480 206 63 63 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 0 216.15129999999988 AuxInfo=1/0/N:13,17,7,16,14,12,5,15,10,11,6,8,9,4,3,2,1/CRV:2.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:35OO1NNCC3CC3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;;s5;s1s6;s2s3s6;s6;s4s10;s8;s7;s11s12;s1;s15;s16;s5;s5;s7;s7;s3;s10;s12;s13;s13;s13;s14;s15;s15;s4;s4;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.270178 0.000000 2.672371 2.326781 0.000000 5.675699 5.009875 6.157241 0.000000 3.995883 2.840424 1.468970 7.404152 0.000000 2.443232 2.432759 2.472951 3.753548 3.854286 0.000000 4.662518 3.641943 2.519793 8.166430 1.549825 4.690762 0.000000 1.423144 3.764130 2.999629 4.253167 4.465710 1.429247 5.222143 0.000000 2.997987 1.277452 1.379471 4.915921 2.489564 1.518466 3.409247 2.632627 0.000000 3.728848 2.777012 3.716626 2.448026 4.962218 1.412453 5.770864 2.440817 2.473950 0.000000 4.277837 4.193497 4.946499 1.398083 6.280276 2.482290 7.059048 2.855135 3.815754 1.418786 0.000000 2.484957 4.889119 4.408130 3.741908 5.875875 2.459022 6.599713 1.413248 3.898360 2.802959 2.457821 0.000000 4.377461 4.746806 3.087173 8.706114 2.585838 5.122435 1.543863 5.248778 4.167671 6.356001 7.484452 6.548721 0.000000 3.769992 5.063255 5.206044 2.458074 6.648373 2.845777 7.399177 2.454630 4.358612 2.434682 1.421752 1.409305 7.548688 0.000000 1.477516 5.740282 4.042860 6.535611 5.234354 3.788253 5.740978 2.490217 4.471172 4.929184 5.166964 2.884639 5.113516 4.292829 0.000000 2.405814 6.373925 4.311043 7.929612 5.167315 4.831773 5.474177 3.739121 5.123590 6.117790 6.542040 4.361704 4.542504 5.765677 1.505753 0.000000 3.527289 7.453099 5.297526 8.985269 6.010214 5.951982 6.394467 4.837921 6.207295 7.230007 7.607286 5.350954 5.417485 6.755169 2.525753 1.355229 0.000000 4.746626 2.428291 2.083740 7.304106 1.103783 4.066922 2.182923 4.954559 2.573247 4.934035 6.323090 6.322826 3.528351 6.903244 6.088329 6.167584 7.008390 0.000000 4.227578 3.773736 2.101232 8.140687 1.107893 4.522937 2.187976 4.923005 3.302867 5.709538 6.966763 6.316966 2.833600 7.207430 5.303914 5.026099 5.643930 1.795515 0.000000 5.703806 4.336411 3.446678 9.094676 2.166554 5.684856 1.108574 6.280788 4.310166 6.705538 8.037913 7.670853 2.183795 8.445629 6.757486 6.378289 7.184925 2.470982 2.513198 0.000000 4.858177 3.248527 2.771603 7.668307 2.170335 4.473965 1.106259 5.166819 3.234514 5.375159 6.659581 6.476615 2.186646 7.121705 6.009038 5.943935 7.007688 2.490369 3.089464 1.779175 0.000000 1.828140 3.222276 1.027154 6.322870 2.181019 2.579917 3.027905 2.569965 2.063514 3.971537 5.005170 3.954413 3.088483 4.976732 3.087992 3.296964 4.284882 3.003114 2.448383 4.000218 3.404818 0.000000 4.576227 2.326873 3.938425 2.718126 4.951537 2.134698 5.742392 3.413429 2.567515 1.096651 2.200013 3.898726 6.561895 3.444900 5.878339 6.963059 8.082325 4.693321 5.783097 6.567212 5.247281 4.440618 0.000000 2.747335 5.882406 5.106044 4.611215 6.549926 3.457196 7.219705 2.185535 4.808903 3.896568 3.436643 1.093844 6.960795 2.155830 2.545441 4.038729 4.888244 7.111425 6.876851 8.298710 7.182071 4.475778 4.992513 0.000000 4.580359 5.388559 3.453777 9.354520 2.847996 5.655068 2.200706 5.642688 4.721324 6.971223 8.079894 6.943297 1.107456 8.047438 5.160933 4.344094 4.972050 3.845284 2.646556 2.553973 3.113010 3.289094 7.233017 7.258102 0.000000 5.272582 5.512470 4.097676 9.417364 3.544648 5.975853 2.199747 6.105469 5.049271 7.137278 8.238740 7.343454 1.105233 8.311493 5.896442 5.255019 6.119517 4.364998 3.838918 2.525811 2.540715 4.128637 7.303679 7.728378 1.787605 0.000000 3.494910 4.564233 2.799766 7.980990 2.865600 4.448708 2.196472 4.386113 3.776477 5.711595 6.718863 5.611147 1.106451 6.656261 4.156471 3.703076 4.740881 3.868208 3.221325 3.108161 2.540259 2.558708 6.065375 5.966104 1.792111 1.784991 0.000000 4.651457 6.131933 6.283485 2.709657 7.733176 3.942427 8.465141 3.441596 5.455119 3.435802 2.188268 2.169464 8.548777 1.096734 4.920049 6.421110 7.327994 7.997958 8.267204 9.521411 8.177490 6.000891 4.367505 2.467493 9.034175 9.284004 7.615882 0.000000 2.111018 6.101511 4.642461 6.370988 5.873077 4.034289 6.193624 2.708128 4.885625 5.010086 5.063207 2.757353 5.502797 4.077028 1.110935 2.163812 3.224372 6.712343 6.091502 7.253774 6.300730 3.776965 6.000394 2.269512 5.705573 6.144510 4.447400 4.579342 0.000000 2.128103 6.268071 4.671661 6.570166 5.896733 4.184464 6.595586 2.833107 5.011112 5.192082 5.252286 2.893057 6.062580 4.243397 1.108068 2.169088 2.666848 6.675548 5.867517 7.583376 6.907418 3.741846 6.188278 2.339113 6.016798 6.904517 5.164934 4.732255 1.806068 0.000000 6.271880 6.007807 7.035143 1.014963 8.329518 4.584566 9.081731 4.860337 5.843765 3.371430 2.109117 4.082523 9.536851 2.682706 6.958891 8.410050 9.421257 8.275384 9.035408 10.036337 8.591651 7.112463 3.729944 4.777680 10.170311 10.236597 8.754277 2.504556 6.705788 6.900183 0.000000 6.240356 4.812808 6.309139 1.015224 7.427163 4.068316 8.179319 4.842877 4.980729 2.660349 2.103957 4.558263 8.877985 3.376483 7.240802 8.571566 9.655383 7.184451 8.219120 9.033867 7.615641 6.629968 2.499721 5.500868 9.569320 9.566918 8.248110 3.720830 7.131211 7.336924 1.744230 0.000000 2.696270 6.171428 4.082824 8.190129 4.760491 4.919476 4.778077 4.024143 4.991624 6.244054 6.808852 4.820868 3.668778 6.175303 2.215257 1.098949 2.133947 5.818671 4.699621 5.662845 5.228930 3.158684 6.995774 4.648052 3.539638 4.264975 2.815531 6.905544 2.598458 3.125415 8.738388 8.758270 0.000000 4.412757 8.094590 5.842274 9.986060 6.330289 6.808329 6.558397 5.783619 6.891132 8.135457 8.597867 6.386229 5.438815 7.794355 3.524596 2.141651 1.095259 7.370012 5.858566 7.233443 7.262614 4.876030 8.933994 5.951007 4.838413 6.031343 4.908923 8.391121 4.145035 3.759742 10.454042 10.623079 2.484190 0.000000 3.876035 7.887546 5.831933 8.992976 6.643962 6.222611 7.211289 5.032475 6.630744 7.411526 7.653715 5.347968 6.361999 6.707710 2.790630 2.146057 1.097150 7.569510 6.241479 8.011098 7.818375 4.824018 8.312452 4.772209 5.912775 7.128958 5.678968 7.178778 3.523941 2.469057 9.354418 9.712945 3.119831 1.866911 0.000000 C13H18N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:13,17,7,16,14,12,5,15,10,11,6,8,9,4,3,2,1/CRV:2.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:35OO1NNCC3CC3C3C3C3C3CC3CC3C3HHHHHHHHHHHHHHHHHH/rB:;;;s3;;s5;s1s6;s2s3s6;s6;s4s10;s8;s7;s11s12;s1;s15;s16;s5;s5;s7;s7;s3;s10;s12;s13;s13;s13;s14;s15;s15;s4;s4;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5123406 0.3243217 0.2084038 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= 9591 NPrTT= 48616 LenC2= 8623 LenP2D= 27723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.03D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -764.783596317052 -764.711163549092 0.072432767961 -764.942157897235 -0.230994348144 -764.978203721148 -0.036045823913 -765.117045521684 -0.138841800536 -765.128779829865 -0.011734308181 -765.130071215300 -0.001291385435 -765.130334894281 -0.000263678982 -765.130361420631 -0.000026526350 -765.130363964883 -0.000002544251 -765.130426392929 -0.000062428046 -765.130426608695 -0.000000215766 -765.130426668625 -0.000000059931 -765.130426867166 -0.000000198541 -765.130426880582 -0.000000013416 -765.130426883541 -0.000000002959 -765.130426883676 -0.000000000135 -765.130426883716 -0.000000000040 -765.130426883708 0.000000000009 -765.130426884 19 7.612853164846e+02 -4.140720474912e+03 1.435831851970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 402653184 MDV= 175201260 LenX= 175201260 LenY= 175158383 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= 21321 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= 402652624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748219. 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= 21321 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= 9.01D-15 1.00D-09 XBig12= 4.25D+02 1.18D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 1.31D+02 2.33D+00. 105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 3.50D-01 7.37D-02. 105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 1.77D-04 1.94D-03. 62 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 1.81D-08 1.16D-05. 6 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 1.16D-12 7.46D-08. 2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 9.67D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 490 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.849 -12.782 183.227 11.853 -2.188 95.418 394.763 -40.235 352.364 34.515 -4.595 154.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2183.800S 2017-11-13T07:19:56.000+01:00 -18.79958 -18.70629 -14.00196 -13.99723 -9.98046 -9.96955 -9.96103 -9.94576 -9.92552 -9.91523 -9.91400 -9.91232 -9.90784 -9.90415 -9.89286 -9.88488 -9.87854 -0.96984 -0.91871 -0.83527 -0.81823 -0.76528 -0.73153 -0.69788 -0.68082 -0.66360 -0.62924 -0.61566 -0.56801 -0.54536 -0.53439 -0.52064 -0.49936 -0.49179 -0.47541 -0.46770 -0.44501 -0.43167 -0.42000 -0.40724 -0.39904 -0.38360 -0.38091 -0.37416 -0.37095 -0.35638 -0.35419 -0.34012 -0.33423 -0.33129 -0.32386 -0.31377 -0.30495 -0.29529 -0.29184 -0.28335 -0.27831 -0.25235 -0.23963 -0.21890 -0.19214 -0.18349 -0.16147 -0.05651 -0.05114 -0.01282 0.03518 0.04946 0.06421 0.07434 0.09226 0.09469 0.10496 0.11046 0.11554 0.12458 0.12801 0.12948 0.13390 0.14578 0.15279 0.15798 0.16176 0.16706 0.16970 0.17864 0.18453 0.19121 0.20097 0.20438 0.21198 0.21281 0.22587 0.22889 0.24033 0.25261 0.25560 0.27056 0.27419 0.28000 0.28497 0.28870 0.29361 0.29608 0.30238 0.30605 0.31298 0.31526 0.31997 0.32897 0.34212 0.34906 0.35605 0.36103 0.36502 0.37055 0.37649 0.38226 0.39332 0.40464 0.40814 0.41807 0.42183 0.43152 0.43422 0.44812 0.44885 0.45447 0.47251 0.48326 0.49125 0.49871 0.51474 0.52413 0.53901 0.55166 0.57468 0.58880 0.58940 0.62179 0.64321 0.64869 0.66061 0.66736 0.68201 0.72339 0.75326 0.78423 0.80485 0.81367 0.83842 0.84439 0.86076 0.87410 0.88409 0.91089 0.92085 0.93200 0.95076 0.96098 0.98868 0.99433 1.00259 1.01921 1.02857 1.05196 1.05972 1.07892 1.09701 1.10457 1.12614 1.13761 1.14377 1.16395 1.16635 1.18571 1.19107 1.22044 1.24614 1.29283 1.31591 1.34809 1.35819 1.37669 1.40869 1.46796 1.48813 1.73308 1.80183 22.28296 22.38603 22.51289 22.52441 22.55745 22.58900 22.61792 22.62252 22.65895 22.67313 22.68973 22.71588 22.79386 31.49925 31.53570 41.55591 41.59331 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 N 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 -0.348744 -0.308478 -0.396243 -0.709669 -0.375965 0.112225 -0.344414 0.281170 0.153656 -0.555859 0.549791 -0.321239 -0.689916 -0.449144 -0.330486 -0.068251 -0.548730 0.251210 0.201328 0.197573 0.229410 0.371677 0.276734 0.237561 0.202235 0.220356 0.216252 0.217968 0.217247 0.215472 0.302335 0.312187 0.233360 0.225380 0.222009 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 O O N N C C C C C C C C C C C C C -0.348744 -0.308478 -0.024565 -0.095148 0.076573 0.112225 0.082570 0.281170 0.153656 -0.279125 0.549791 -0.083678 -0.051073 -0.231176 0.102233 0.165109 -0.101340 0.00000 2.09114282e-01 1.89011134e+00 2.65342231e-01 2.33848859e+02 -1.27817172e+01 1.83227371e+02 1.18527052e+01 -2.18769185e+00 9.54176663e+01 -5.1638 -0.0005 -0.0004 -0.0002 2.5489 4.5637 23.2626 34.0129 47.7164 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 23.0365 33.9920 47.6537 57.4886 63.8027 95.1313 103.0635 119.1142 142.0649 171.0857 182.6911 233.2008 253.2775 270.1291 301.8713 309.5510 325.2997 358.6474 361.0440 366.3732 391.4277 430.1364 445.1075 482.2659 495.1991 563.3865 587.9101 630.6816 662.0172 689.3594 728.0410 744.6975 757.8649 768.7147 783.3372 797.8405 866.1422 882.6002 907.7118 921.8930 933.5185 935.0661 963.9195 974.9911 986.1834 989.9352 1010.8295 1037.7278 1058.5514 1095.5995 1116.0832 1141.8833 1148.1667 1168.0998 1187.6043 1221.5457 1250.8313 1255.5869 1262.7153 1282.4901 1284.7891 1328.0471 1337.0748 1346.7525 1357.2262 1388.1123 1389.5702 1433.8932 1435.5149 1451.6663 1463.1606 1471.5505 1477.5214 1486.4950 1490.8347 1531.9271 1580.2707 1590.9843 1635.3351 1648.2436 1666.0426 2947.6891 2969.2404 2983.9835 2989.8466 3017.9778 3039.7793 3067.0765 3071.6979 3075.1814 3093.0648 3115.1700 3124.8884 3133.9157 3162.4272 3203.8369 3434.4108 3572.1811 3713.3383 3.3613 4.8984 4.7018 2.9898 4.2332 2.1752 2.4158 3.2567 3.1507 3.2243 4.2719 1.3644 3.1050 4.2318 3.6733 3.3959 1.1827 1.7430 1.9980 2.4794 4.0179 2.8465 2.8579 2.9508 3.2722 3.6049 4.4835 1.7430 5.6554 4.0752 1.1281 2.1878 4.8061 3.0304 2.3465 1.5498 2.1022 2.5157 1.4539 1.6074 1.4352 2.0738 1.4087 3.6511 1.6290 1.8391 1.2667 1.4607 2.6045 2.4734 2.4248 2.0420 1.6648 1.4530 2.6019 1.2308 1.3707 1.8711 1.6718 1.2458 1.2366 2.4961 1.3831 1.3282 1.2772 1.2759 5.2691 1.2163 3.4498 1.1505 1.0769 1.2103 1.0510 1.1902 2.0279 1.8436 5.8789 5.7038 1.5229 2.7724 4.7266 1.0573 1.0357 1.0620 1.0644 1.1043 1.0978 1.0992 1.0994 1.1007 1.0605 1.0949 1.0890 1.0909 1.0936 1.1145 1.0807 1.0448 1.1042 0.0011 0.0033 0.0063 0.0058 0.0102 0.0116 0.0151 0.0272 0.0375 0.0556 0.0840 0.0437 0.1174 0.1819 0.1972 0.1917 0.0737 0.1321 0.1535 0.1961 0.3627 0.3103 0.3336 0.4044 0.4728 0.6742 0.9130 0.4085 1.4603 1.1410 0.3523 0.7149 1.6264 1.0551 0.8483 0.5812 0.9292 1.1546 0.7058 0.8049 0.7369 1.0683 0.7712 2.0449 0.9334 1.0618 0.7626 0.9268 1.7195 1.7492 1.7796 1.5688 1.2931 1.1681 2.1621 1.0821 1.2636 1.7380 1.5706 1.2072 1.2026 2.5938 1.4569 1.4194 1.3861 1.4485 5.9944 1.4734 4.1886 1.4285 1.3584 1.5441 1.3519 1.5495 2.6555 2.5491 8.6499 8.5064 2.3996 4.4376 7.7298 5.4125 5.3798 5.5716 5.6059 5.9262 5.9767 6.0921 6.1119 6.1329 5.9780 6.2604 6.2653 6.3124 6.4442 6.7399 7.5102 7.8553 8.9705 0.3135 0.1842 5.4799 1.5461 2.3851 0.5168 0.6465 1.9617 0.7518 5.9006 0.4419 0.6788 3.5376 9.9920 2.7255 2.4647 243.0845 19.5131 61.5247 5.2991 6.0306 1.3756 0.8082 4.8532 2.4855 15.5357 5.5158 10.5949 0.9213 0.7297 86.3665 2.7657 7.8816 62.4035 6.1469 54.5684 13.2661 6.1001 6.5358 7.1961 19.1962 1.2239 132.6294 81.5735 16.3278 8.2603 16.7728 11.4450 18.0370 7.7426 14.3885 5.8736 1.7732 18.5598 164.3595 2.1790 35.7849 43.9663 23.8496 53.9154 0.4465 54.8112 2.0536 3.8392 1.5150 14.6286 29.5372 38.6971 23.0893 21.7673 6.8293 55.5504 10.5192 73.3281 156.7652 259.7931 122.6129 168.7878 62.3103 146.8449 2.9218 42.7242 34.5267 31.6414 56.0652 28.4675 4.5695 60.4206 66.2405 30.8596 10.5167 9.1337 21.2381 12.5303 19.3161 21.0088 167.4863 76.6999 21.0455 8 8 7 7 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 0.00 -0.04 0.04 0.06 -0.03 0.06 0.04 -0.05 0.04 0.04 0.04 -0.07 0.04 -0.05 0.04 0.03 -0.02 0.02 -0.11 0.11 -0.01 0.01 -0.02 0.01 0.04 -0.03 0.04 0.04 0.00 -0.01 0.03 0.02 -0.04 0.00 0.00 -0.02 -0.15 0.20 -0.22 0.01 0.02 -0.05 -0.01 -0.04 0.04 -0.01 -0.06 0.07 -0.05 -0.08 0.08 0.07 -0.10 0.19 0.12 -0.13 -0.08 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