Gaussian 09 GINC-KIMIK2031 CBGUSER 000166531 EM64L-G09RevD.01 10-Sep-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 242.16539999999986 0 1 AuxInfo=1/0/N:19,17,18,15,16,9,12,5,7,8,6,13,11,10,14,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34OOO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s1s8;s2s10;s9s11;;s1s3s13;s13;s13;s15;s16;s17s18;s5;s5;s7;s7;s8;s9;s12;s4;s4;s15;s16;s17;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31712.inp" -scrdir="/scratch/" chk=000166531.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 000166531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 13 15 15 16 16 17 17 18 18 19 10 14 11 33 14 7 27 28 6 7 20 21 8 9 22 23 10 24 12 25 11 12 26 14 15 16 17 29 18 30 19 31 19 32 34 1.3974 1.3933 1.3624 0.9726 1.2392 1.4591 1.0193 1.0192 1.4912 1.5353 1.0983 1.0984 1.395 1.3949 1.0961 1.0964 1.3778 1.0862 1.3948 1.0869 1.3772 1.3948 1.0867 1.4541 1.3949 1.395 1.3949 1.0869 1.395 1.0868 1.3946 1.0861 1.3948 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 7 7 27 6 6 6 7 7 20 5 5 8 4 4 4 5 5 22 6 6 10 6 6 12 1 1 8 2 2 10 9 9 11 14 14 15 1 1 3 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 33 27 28 28 7 20 21 20 21 21 8 9 9 5 22 23 22 23 23 10 24 24 12 25 25 8 11 11 10 12 12 11 26 26 15 16 16 3 13 13 17 29 29 18 30 30 19 31 31 19 32 32 18 34 34 114.1708 109.0017 109.613 109.3641 106.3074 112.1114 109.7209 109.499 109.8895 109.9463 105.4585 119.9974 120.0051 119.9975 111.5723 108.8148 108.9836 110.0704 110.1746 107.1069 118.7145 120.6861 120.5994 120.0075 120.7002 119.2922 118.1751 119.279 122.5459 121.7956 119.4613 118.7431 119.9917 119.2428 120.7655 120.0015 120.0094 119.9891 124.5573 111.0516 124.3896 120.0079 120.9406 119.0513 119.9955 121.6666 118.3329 119.9982 120.009 119.9928 120.0002 120.0152 119.9843 120.0091 119.9973 119.9935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 33 33 27 27 27 28 28 28 7 7 20 20 21 21 6 6 6 20 20 20 21 21 21 5 5 9 9 5 5 8 8 6 6 24 24 6 6 25 25 1 1 8 8 2 2 10 10 15 15 16 16 14 14 16 16 14 14 15 15 13 13 29 29 13 13 30 30 15 15 31 31 16 16 32 32 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 10 10 14 14 11 11 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 11 3 13 10 12 5 22 23 5 22 23 8 9 8 9 8 9 4 22 23 4 22 23 4 22 23 10 24 10 24 12 25 12 25 1 11 1 11 11 26 11 26 2 12 2 12 9 26 9 26 1 3 1 3 17 29 17 29 18 30 18 30 19 31 19 31 19 32 19 32 18 34 18 34 17 34 17 34 -90.0062 90.045 0.4387 -179.9966 -179.9839 0.074 60.2877 -178.0735 -61.5962 176.4678 -61.8934 54.5839 89.9967 -89.9747 -147.6095 32.4191 -32.3127 147.716 -178.8878 60.2032 -57.6941 58.8143 -62.0947 -179.992 -56.8332 -177.7422 64.3605 -179.9674 -0.0445 0.0039 179.9268 179.9681 0.0932 -0.0032 -179.8781 -179.9571 -0.0101 0.12 -179.933 0.0083 -179.9815 179.885 -0.1048 0.019 179.9616 -179.9274 0.0151 179.9299 -0.0804 -0.014 179.9757 -149.5621 30.0035 30.4113 -150.0231 179.9883 0.1657 0.0148 -179.8077 -179.9765 0.8469 -0.0031 -179.1797 -0.0167 -179.9784 179.8092 -0.1525 -0.0068 -179.8149 179.1971 -0.6111 0.0069 179.9685 179.9686 -0.0699 0.0049 -179.9567 179.8131 -0.1485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 8959 LenP2D= 28785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.91D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00306 0.00393 0.00576 0.01148 0.01468 0.01687 0.01946 0.01992 0.02152 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02162 0.02169 0.02173 0.02193 0.02248 0.02288 0.02314 0.02382 0.02792 0.03548 0.04216 0.04487 0.05548 0.05695 0.06594 0.09136 0.09243 0.12771 0.12868 0.15574 0.15956 0.15995 0.16000 0.16000 0.16001 0.16004 0.16006 0.16031 0.16052 0.16445 0.21883 0.21997 0.22011 0.22102 0.22217 0.23165 0.23581 0.23834 0.24583 0.24764 0.24943 0.25015 0.25649 0.26351 0.27747 0.28928 0.33613 0.33862 0.33930 0.34149 0.34301 0.35170 0.35172 0.35214 0.35240 0.35261 0.35272 0.35276 0.35461 0.36918 0.38676 0.42234 0.42477 0.42558 0.43370 0.44089 0.44504 0.45038 0.46280 0.46446 0.46484 0.46502 0.46535 0.46678 0.47683 0.48870 0.50474 0.52096 0.52885 0.87804 RFO step: Lambda=-2.95719652D-08. 1 2 0.00077315 0.00000076 0.00000072 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.69234 2.69076 2.64782 1.86799 2.35725 2.78606 1.93683 1.93475 2.87086 2.93543 2.08799 2.09579 2.68096 2.67784 2.09043 2.11119 2.65212 2.07045 2.66874 2.07136 2.67791 2.66987 2.07440 2.81490 2.68284 2.68197 2.66336 2.06951 2.66617 2.06569 2.67551 2.06982 2.67457 2.07000 2.07095 2.06339 1.93563 1.99284 2.00321 1.95560 1.96075 1.93895 1.92386 1.87806 1.89147 1.86744 2.10979 2.11358 2.05907 1.92630 1.88899 1.99575 1.89782 1.89158 1.86036 2.11006 2.10870 2.06443 2.11721 2.08358 2.08236 2.07612 2.09483 2.10977 2.04568 2.16493 2.07223 2.09790 2.09574 2.08949 2.05580 2.13362 2.09376 2.14448 1.93538 2.20302 2.09506 2.07015 2.11798 2.09033 2.08089 2.11195 2.09402 2.09365 2.09552 2.09794 2.09156 2.09368 2.09526 2.09406 2.09387 -2.03415 1.18218 0.14168 -3.02481 -3.01183 0.15847 1.10380 -3.10444 -1.03410 -2.88718 -0.81224 1.25811 1.42037 -1.67889 -2.75797 0.42595 -0.69102 2.49290 3.11235 1.04280 -0.97296 0.97274 -1.09681 -3.11257 -1.04093 -3.11049 1.15694 -3.10138 0.04079 -0.00083 3.14134 3.11008 -0.04017 0.00962 -3.14063 -3.07887 -0.01268 0.06216 3.12836 -0.00500 3.12572 -3.13794 -0.00722 -0.03187 3.08259 -3.09726 0.01720 3.10407 -0.02669 -0.00840 -3.13916 -3.07473 0.04094 0.06936 -3.09815 -3.14139 -0.00152 -0.00224 3.13764 3.14103 0.00399 0.00199 -3.13505 0.00068 -3.14140 -3.13915 0.00196 -0.00019 -3.14009 3.13677 -0.00314 0.00112 3.14086 -3.13998 -0.00025 -0.00137 -3.14111 3.13853 -0.00121 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 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 0.00011 -0.00018 -0.00016 0.00001 0.00003 0.00014 0.00006 0.00006 0.00003 -0.00014 0.00001 0.00001 -0.00007 0.00005 0.00003 0.00003 0.00003 0.00001 -0.00006 0.00001 -0.00002 0.00008 0.00003 0.00007 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00003 0.00006 -0.00022 -0.00020 -0.00017 0.00001 -0.00002 -0.00010 0.00010 0.00000 0.00001 0.00005 -0.00001 -0.00005 -0.00008 -0.00005 0.00004 0.00004 0.00005 0.00001 0.00002 0.00008 -0.00010 0.00002 -0.00002 0.00000 -0.00012 0.00005 0.00007 0.00006 0.00006 -0.00012 0.00006 0.00005 -0.00011 -0.00004 0.00005 -0.00001 0.00002 0.00006 -0.00007 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00029 -0.00025 0.00007 0.00015 -0.00226 -0.00250 -0.00002 -0.00005 -0.00005 -0.00070 -0.00073 -0.00073 0.00015 0.00043 0.00027 0.00055 0.00022 0.00050 -0.00019 -0.00011 -0.00016 -0.00024 -0.00016 -0.00021 -0.00030 -0.00022 -0.00028 0.00029 0.00001 0.00002 -0.00026 -0.00022 -0.00016 0.00005 0.00011 -0.00008 -0.00013 0.00020 0.00015 -0.00001 0.00012 -0.00008 0.00006 -0.00012 0.00011 -0.00007 0.00016 0.00016 0.00002 -0.00009 -0.00022 -0.00021 -0.00012 -0.00020 -0.00011 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00005 -0.00001 -0.00003 0.00002 0.00002 0.00004 0.00004 0.00003 0.00001 0.00005 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00005 0.00001 0.00001 0.00000 0.00006 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 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 0.00009 -0.00001 -0.00005 -0.00008 -0.00005 0.00003 -0.00003 0.00006 -0.00013 0.00006 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00008 0.00005 0.00005 0.00002 0.00000 0.00004 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00005 0.00002 0.00005 -0.00006 0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00003 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00048 -0.00029 0.00025 0.00018 -0.00080 -0.00085 -0.00004 0.00000 -0.00003 -0.00025 -0.00021 -0.00024 -0.00045 -0.00080 -0.00061 -0.00097 -0.00059 -0.00095 0.00024 0.00023 0.00016 0.00034 0.00034 0.00026 0.00039 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0.00007 -0.00010 0.00005 0.00004 -0.00009 -0.00001 0.00000 0.00001 0.00006 0.00000 -0.00006 -0.00001 -0.00004 0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00077 -0.00054 0.00032 0.00033 -0.00306 -0.00335 -0.00007 -0.00006 -0.00008 -0.00095 -0.00094 -0.00097 -0.00029 -0.00037 -0.00033 -0.00041 -0.00038 -0.00046 0.00005 0.00013 0.00000 0.00010 0.00018 0.00005 0.00008 0.00016 0.00003 -0.00013 0.00001 -0.00005 0.00009 0.00001 0.00010 -0.00007 0.00002 0.00025 0.00002 0.00011 -0.00012 0.00022 0.00018 0.00014 0.00009 -0.00039 -0.00011 -0.00015 0.00013 0.00004 0.00009 -0.00025 -0.00020 -0.00017 -0.00016 -0.00012 -0.00011 0.00004 0.00000 -0.00001 -0.00005 -0.00005 -0.00008 0.00000 -0.00003 0.00001 0.00002 0.00005 0.00006 0.00001 0.00003 0.00004 0.00006 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 2.69245 2.69058 2.64766 1.86800 2.35728 2.78624 1.93690 1.93483 2.87089 2.93535 2.08798 2.09581 2.68092 2.67788 2.09043 2.11118 2.65214 2.07045 2.66869 2.07136 2.67791 2.66993 2.07443 2.81497 2.68284 2.68198 2.66337 2.06952 2.66617 2.06570 2.67551 2.06982 2.67457 2.07001 2.07096 2.06351 1.93569 1.99257 2.00294 1.95538 1.96079 1.93890 1.92383 1.87803 1.89153 1.86745 2.10986 2.11356 2.05902 1.92620 1.88894 1.99571 1.89791 1.89167 1.86039 2.11007 2.10881 2.06430 2.11723 2.08354 2.08238 2.07598 2.09490 2.10982 2.04573 2.16500 2.07212 2.09796 2.09578 2.08940 2.05579 2.13362 2.09377 2.14455 1.93538 2.20296 2.09505 2.07011 2.11802 2.09032 2.08087 2.11199 2.09402 2.09363 2.09554 2.09794 2.09155 2.09369 2.09526 2.09407 2.09386 -2.03492 1.18164 0.14200 -3.02448 -3.01490 0.15512 1.10374 -3.10450 -1.03418 -2.88812 -0.81317 1.25714 1.42008 -1.67926 -2.75830 0.42554 -0.69139 2.49245 3.11240 1.04292 -0.97296 0.97284 -1.09664 -3.11252 -1.04085 -3.11033 1.15697 -3.10152 0.04080 -0.00089 3.14143 3.11009 -0.04007 0.00955 -3.14061 -3.07862 -0.01265 0.06227 3.12824 -0.00477 3.12589 -3.13780 -0.00713 -0.03226 3.08248 -3.09741 0.01732 3.10411 -0.02660 -0.00865 -3.13936 -3.07489 0.04079 0.06924 -3.09826 -3.14136 -0.00152 -0.00225 3.13759 3.14098 0.00391 0.00198 -3.13508 0.00069 -3.14137 -3.13910 0.00203 -0.00017 -3.14006 3.13681 -0.00308 0.00113 3.14085 -3.14000 -0.00028 -0.00139 -3.14111 3.13850 -0.00122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000008 0.002996 0.000773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.165917e-08 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 1 1 2 2 3 4 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 12 13 13 13 15 15 16 16 17 17 18 18 19 10 14 11 33 14 7 27 28 6 7 20 21 8 9 22 23 10 24 12 25 11 12 26 14 15 16 17 29 18 30 19 31 19 32 34 1.4247 1.4239 1.4012 0.9885 1.2474 1.4743 1.0249 1.0238 1.5192 1.5534 1.1049 1.109 1.4187 1.4171 1.1062 1.1172 1.4034 1.0956 1.4122 1.0961 1.4171 1.4128 1.0977 1.4896 1.4197 1.4192 1.4094 1.0951 1.4109 1.0931 1.4158 1.0953 1.4153 1.0954 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 7 7 27 6 6 6 7 7 20 5 5 8 4 4 4 5 5 22 6 6 10 6 6 12 1 1 8 2 2 10 9 9 11 14 14 15 1 1 3 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 14 33 27 28 28 7 20 21 20 21 21 8 9 9 5 22 23 22 23 23 10 24 24 12 25 25 8 11 11 10 12 12 11 26 26 15 16 16 3 13 13 17 29 29 18 30 30 19 31 31 19 32 32 18 34 34 118.2235 110.9036 114.1812 114.7754 112.0478 112.3426 111.0935 110.229 107.6048 108.3731 106.9967 120.882 121.0993 117.976 110.369 108.2313 114.3482 108.737 108.3794 106.5907 120.8974 120.8195 118.2831 121.3074 119.3803 119.3105 118.9529 120.0251 120.8806 117.2091 124.0412 118.7298 120.2011 120.0769 119.719 117.7886 122.2474 119.9639 122.8697 110.8893 126.2237 120.038 118.6107 121.3512 119.7669 119.2265 121.0061 119.9784 119.9571 120.0644 120.203 119.8377 119.9592 120.0496 119.9806 119.9697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 10 10 33 33 27 27 27 28 28 28 7 7 20 20 21 21 6 6 6 20 20 20 21 21 21 5 5 9 9 5 5 8 8 6 6 24 24 6 6 25 25 1 1 8 8 2 2 10 10 15 15 16 16 14 14 16 16 14 14 15 15 13 13 29 29 13 13 30 30 15 15 31 31 16 16 32 1 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 10 10 14 14 11 11 7 7 7 7 7 7 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 11 3 13 10 12 5 22 23 5 22 23 8 9 8 9 8 9 4 22 23 4 22 23 4 22 23 10 24 10 24 12 25 12 25 1 11 1 11 11 26 11 26 2 12 2 12 9 26 9 26 1 3 1 3 17 29 17 29 18 30 18 30 19 31 19 31 19 32 19 32 18 34 18 34 17 34 17 -116.5481 67.7339 8.1179 -173.3087 -172.5654 9.0799 63.2432 -177.8716 -59.2494 -165.423 -46.5378 72.0844 81.3813 -96.1935 -158.0201 24.4051 -39.5924 142.8329 178.3247 59.7479 -55.7464 55.7339 -62.8429 -178.3372 -59.6412 -178.218 66.2877 -177.6962 2.3368 -0.0476 179.9854 178.1945 -2.3018 0.5512 -179.945 -176.4065 -0.7263 3.5614 179.2416 -0.2864 179.0905 -179.7904 -0.4135 -1.8259 176.6194 -177.4601 0.9852 177.8498 -1.5293 -0.4815 -179.8607 -176.1689 2.3458 3.9742 -177.5111 -179.9884 -0.0869 -0.1281 179.7734 179.9677 0.2287 0.1138 -179.6252 0.0389 -179.9888 -179.8599 0.1124 -0.0106 -179.914 179.7236 -0.1798 0.0644 179.9582 -179.9079 -0.0141 -0.0787 -179.9724 179.8246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,15,16,9,12,5,7,8,6,13,11,10,14,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34OOO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s1s8;s2s10;s9s11;;s1s3s13;s13;s13;s15;s16;s17s18;s5;s5;s7;s7;s8;s9;s12;s4;s4;s15;s16;s17;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779159 0.000000 2.331438 3.605816 0.000000 6.866982 7.808001 6.723594 0.000000 4.880839 5.643180 5.349162 2.476545 0.000000 3.655262 4.151968 4.275685 3.798847 1.491217 0.000000 5.576380 6.381524 5.404398 1.459074 1.535291 2.510853 0.000000 2.381045 3.663863 3.284622 4.608086 2.499970 1.395003 3.337126 0.000000 4.151740 3.655354 4.698629 4.621778 2.499969 1.394888 3.336945 2.416085 0.000000 1.397428 2.393748 2.680514 5.890538 3.755432 2.385636 4.536512 1.377808 2.754354 0.000000 2.394187 1.362353 3.299952 6.472502 4.280872 2.789655 5.062357 2.415963 2.415799 1.377250 0.000000 3.663796 2.381335 4.287384 5.923852 3.781714 2.416046 4.560365 2.789901 1.394817 2.385357 1.394825 0.000000 2.347583 4.353325 2.384382 8.376300 6.799094 5.727203 7.159795 4.411892 6.288511 3.621646 4.429689 5.740814 0.000000 1.393319 3.358868 1.239173 7.169192 5.525427 4.385585 5.874719 3.154017 4.890826 2.342781 3.168420 4.395869 1.454067 0.000000 3.590544 5.602992 2.914827 8.786866 7.537140 6.623240 7.668606 5.333318 7.290509 4.754169 5.620918 6.856829 1.394894 2.467469 0.000000 2.734091 4.448618 3.574501 9.329370 7.525003 6.377372 8.106004 5.053252 6.844795 4.107188 4.771326 6.156275 1.395008 2.467665 2.415994 0.000000 4.715579 6.683740 4.289193 10.056241 8.819617 7.924774 8.988576 6.594950 8.605866 5.986613 6.834384 8.124985 2.416116 3.746572 1.394886 2.789778 0.000000 4.101223 5.750724 4.762141 10.533482 8.809199 7.720458 9.364459 6.370565 8.231726 5.486958 6.154736 7.543230 2.416127 3.746694 2.789610 1.394958 2.415812 0.000000 4.919283 6.746090 5.048401 10.862603 9.390362 8.406439 9.758759 7.039949 9.020141 6.292056 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4.717936 3.924173 2.174477 3.444504 1.095397 2.179783 10.213144 8.997950 10.482078 9.267800 6.647441 9.975194 9.018580 10.920711 11.803545 5.019049 2.519019 4.349400 0.000000 3.750758 0.988495 3.795272 8.385992 6.241361 4.739754 6.956201 4.429022 3.961164 3.243099 1.982105 2.562026 4.937832 3.915813 5.730855 5.543570 6.895416 6.740822 7.339567 6.614098 6.818886 6.690320 6.847229 5.366710 4.683375 2.408847 8.863379 8.987169 5.655292 5.324823 7.639507 7.391342 0.000000 6.101461 7.587419 6.205460 12.423761 10.857869 9.793668 11.239684 8.402747 10.308023 7.512607 8.187306 9.596934 3.923405 5.412125 3.438875 3.441768 2.180880 2.180313 1.095901 11.814761 10.657622 11.613837 10.390675 8.120965 11.401244 10.240328 12.323972 12.973700 4.356645 4.353079 2.512166 2.509794 8.342330 0.000000 0.7489741 0.1591663 0.1447904 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= 211 211 211 211 211 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 8839 LenP2D= 28302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.43D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -859.517921426431 -859.485498660450 0.032422765981 -859.719531523997 -0.234032863546 -859.117849162326 0.601682361671 -859.840116473949 -0.722267311623 -859.884096103840 -0.043979629891 -859.888408999998 -0.004312896158 -859.888532525236 -0.000123525238 -859.888557246588 -0.000024721352 -859.888562300804 -0.000005054216 -859.888569255314 -0.000006954510 -859.888569515109 -0.000000259796 -859.888569446641 0.000000068468 -859.888569591165 -0.000000144523 -859.888569610236 -0.000000019072 -859.888569610761 -0.000000000525 -859.888569610765 -0.000000000004 -859.888569610769 -0.000000000004 -859.888569611 18 8.569977356072e+02 -4.670599709938e+03 1.621936894693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.67930531e-01 7.21818996e-02 2.22641366e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011416368 0.002566150 0.007923938 -0.033216458 0.005393280 0.000806757 0.013884251 -0.004722323 -0.012423727 0.011174054 -0.006552531 0.003601993 0.007776414 -0.004130634 0.002699327 0.009234448 -0.009571014 0.006566775 -0.002585901 0.002377881 -0.000375789 0.008411117 -0.003663908 0.001405901 0.003030075 0.008532291 -0.004703620 -0.011359267 -0.007174846 0.007821699 0.020933250 0.012361405 -0.006577828 0.013444168 -0.000118071 -0.000873734 -0.000252202 0.002706954 0.005916852 -0.007437080 -0.002898201 -0.007001433 -0.001449343 -0.012411339 -0.010701287 -0.004943527 0.012853683 0.012220221 -0.002989788 -0.008496165 -0.005214179 -0.004273211 0.006894898 0.005497785 -0.013044291 -0.002002127 0.003386963 0.006864278 -0.000656773 -0.001553142 -0.001802025 -0.006490266 0.003901992 0.001857183 0.005121826 -0.003749036 -0.016219332 0.003829122 -0.004063565 -0.003484778 -0.003952888 0.002135531 0.006148635 -0.000438515 0.000138826 0.000468029 0.007694640 -0.003226821 0.000305744 -0.003774813 0.012192886 0.008385696 -0.005245515 -0.008527148 0.005657743 -0.000909924 -0.003518490 0.006500579 0.001863974 0.000230407 -0.002617420 -0.005095635 -0.002550825 -0.002902477 0.004184921 0.003730481 0.002362053 0.013122286 -0.006572693 -0.006444248 -0.001197824 0.001454982 0.033216458 0.007644862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -859.910314861593 -859.910336725139 -0.000021863546 -859.910336719830 0.000000005310 -859.910336805215 -0.000000085385 -859.910336826050 -0.000000020835 -859.910336828599 -0.000000002549 -859.910336828660 -0.000000000061 -859.910336828721 -0.000000000061 -859.910336828720 0.000000000001 -859.910336829 9 8.556911992154e+02 -4.619249173908e+03 1.597248033318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806897 -18.796797 -18.757413 -13.969720 -10.028122 -9.972939 -9.965020 -9.927438 -9.919032 -9.918809 -9.915678 -9.915466 -9.915106 -9.915083 -9.913763 -9.913274 -9.908485 -9.908437 -9.894417 -1.008716 -0.974483 -0.934752 -0.796714 -0.788060 -0.780290 -0.710548 -0.700503 -0.684564 -0.679216 -0.640872 -0.602209 -0.576414 -0.560130 -0.549960 -0.538276 -0.507259 -0.493929 -0.477427 -0.448403 -0.439282 -0.436669 -0.418103 -0.411105 -0.402511 -0.398109 -0.393253 -0.388401 -0.381571 -0.380500 -0.372590 -0.365442 -0.345126 -0.329672 -0.328581 -0.325574 -0.320045 -0.314440 -0.306371 -0.303530 -0.296923 -0.280836 -0.265031 -0.236741 -0.234761 -0.231300 -0.220243 -0.194464 -0.171998 -0.085686 -0.044790 -0.040382 -0.027574 0.005066 0.025593 0.062233 0.068457 0.091858 0.097461 0.103302 0.106042 0.116597 0.122803 0.126530 0.131665 0.133908 0.143967 0.150373 0.154943 0.157483 0.162396 0.175042 0.182728 0.183558 0.197229 0.201985 0.206109 0.207477 0.215747 0.231678 0.233541 0.251348 0.253472 0.265963 0.270194 0.272835 0.280627 0.286060 0.296669 0.301251 0.310524 0.317392 0.323837 0.327169 0.337217 0.342255 0.346982 0.353080 0.359265 0.365644 0.369770 0.376775 0.379222 0.380236 0.388165 0.391973 0.398743 0.399835 0.405947 0.411821 0.416677 0.419726 0.430111 0.440941 0.460147 0.462387 0.466922 0.472214 0.481587 0.494732 0.507905 0.517289 0.519138 0.526927 0.536338 0.557986 0.568509 0.587123 0.603373 0.608339 0.621729 0.629161 0.632227 0.655255 0.662983 0.680042 0.688211 0.703576 0.720475 0.731497 0.746516 0.758247 0.784175 0.800113 0.845083 0.858183 0.874431 0.886680 0.902800 0.908900 0.915482 0.937113 0.949933 0.951652 0.965933 0.970285 0.977867 0.987510 1.007703 1.018072 1.033634 1.048190 1.078835 1.091643 1.108545 1.113076 1.122913 1.144295 1.170858 1.186239 1.191252 1.245421 1.269261 1.296897 1.333747 1.353611 1.409836 1.460221 1.486127 1.718587 1.738493 1.792252 22.264471 22.315711 22.477848 22.519106 22.547148 22.564019 22.584072 22.589829 22.643960 22.655181 22.670948 22.672388 22.703359 22.765819 22.782905 31.465858 41.520542 41.550057 41.569615 29.115012 29.116765 29.116633 22.050153 15.956588 15.955700 15.955521 15.953752 15.956230 15.960327 15.954254 15.954986 15.955742 15.955788 15.954630 15.955760 15.953251 15.955397 15.956564 2.477070 2.604270 2.809805 1.730861 1.533648 1.594350 1.665296 1.634641 1.628515 1.705120 1.676725 1.770846 1.565315 1.544832 1.501541 1.549239 1.630103 1.400076 1.397086 1.243469 1.510938 1.430574 1.421980 1.542681 1.375785 1.293554 1.439733 1.884228 1.284339 1.335460 1.272362 1.465171 1.624520 1.616960 1.478119 1.302003 1.617555 1.471731 1.474542 1.941190 1.215940 1.532575 2.252150 1.357225 1.200269 2.061051 1.705151 1.723859 1.618094 1.782236 1.392568 1.480104 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0.09644 -0.01090 -0.00595 0.01654 -0.08372 -0.01214 -0.00205 0.06737 0.00482 0.00676 0.03061 -0.02915 -0.01033 -0.00061 -0.00179 -0.00742 -0.00536 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85932 0.94252 0.91716 1.01432 1.25276 1.16826 0.22184 0.45599 0.36611 1.13230 0.85944 0.94807 0.89914 1.14202 1.09976 1.21512 0.39323 0.31377 0.41807 1.13253 0.85913 0.97736 0.85669 1.27461 1.02990 1.07050 0.40034 0.37389 0.23916 1.15929 0.83124 0.83068 0.76243 1.07456 1.05561 0.95014 0.38409 0.34918 0.17569 1.17427 0.81416 0.72352 0.68161 0.90449 0.88102 0.88980 0.16831 0.14664 0.16112 1.17439 0.81403 0.75391 0.39369 0.90252 0.87521 0.80651 -0.24145 -0.11180 0.08896 1.17438 0.81431 0.73381 0.61170 0.85820 0.85100 0.90005 0.14912 0.12670 0.16840 1.17435 0.81398 0.74900 0.57128 0.91608 0.89006 0.82190 0.10585 0.24774 0.25133 1.17439 0.81405 0.75149 0.55768 0.93242 0.87602 0.80276 0.20018 0.10652 0.20425 1.17436 0.81396 0.76539 0.32291 0.76497 0.90606 0.88206 -0.06648 -0.02234 0.14923 1.17440 0.81392 0.77037 0.33151 0.85265 0.85035 0.84070 -0.00104 0.03987 0.16590 1.17432 0.81412 0.74413 0.53512 0.89645 0.90013 0.83825 0.00906 0.19040 0.24862 1.17434 0.81392 0.75416 0.46777 0.88119 0.80938 0.92164 -0.06653 0.19997 -0.19568 1.17465 0.81383 0.80686 0.25099 0.88547 0.73314 0.81841 0.10439 0.15274 0.10256 1.17441 0.81402 0.75593 0.55805 0.91295 0.74826 0.94176 0.04090 0.21005 0.17903 1.17441 0.81400 0.75601 0.56662 0.93382 0.75144 0.91698 0.08060 0.21880 0.11913 1.17441 0.81416 0.75555 0.52447 0.92141 0.77004 0.91555 0.06353 0.23749 0.04717 1.17441 0.81414 0.75559 0.52039 0.90805 0.76800 0.92999 -0.02144 0.22584 0.14468 1.17445 0.81415 0.75982 0.52527 0.93378 0.75196 0.90640 0.14436 0.21827 -0.00545 0.51150 0.25898 0.51292 0.28883 0.51598 0.26351 0.51495 0.28160 0.51186 0.23160 0.51556 0.24672 0.51287 0.26846 0.50294 0.23471 0.50247 0.21958 0.51067 0.22132 0.51168 0.21427 0.51540 0.25193 0.51540 0.25346 0.48302 0.15497 0.51546 0.25269 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.330628 -0.420913 -0.214120 -0.572911 -0.544925 0.544018 -0.387668 -0.541573 -0.419769 0.309884 0.161353 -0.350612 0.239837 0.156967 -0.335359 -0.331810 -0.223785 -0.219650 -0.223023 0.229521 0.198253 0.220514 0.203452 0.256538 0.237721 0.218674 0.262343 0.277947 0.268005 0.274050 0.232673 0.231136 0.362008 0.231850 0.00000 -7.73789864e-02 3.85035792e-03 2.43990208e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1967 0.0098 0.6202 0.6507 -95.4347 -95.8829 -108.1453 0.5405 -5.4251 -7.2425 4.3863 3.9381 -8.3244 0.5405 -5.4251 -7.2425 -164.8697 35.0800 26.9829 59.7758 -32.5017 -11.5909 -16.7200 11.4650 -21.0688 -17.9132 -7872.5832 -1050.6088 -643.8048 219.4881 -250.1214 -42.2585 2.9497 -70.7842 94.4418 -1375.4134 -1338.3576 -269.7143 76.5886 -24.9948 22.9377 0 -859.9103368 5.165E-9 1.509E-5 3.261097,2.9278546,-6.1889516,0.4018507,-4.0334306,-5.3845888 C01 [X(C15H15N1O3)] -0.077379 0.0038504 0.2439902 @ -0.000023454 -0.000035400 -0.000016124 0.000000371 -0.000048390 -0.000023559 0.000000135 0.000001182 -0.000008901 0.000052626 0.000014797 0.000021961 0.000013028 0.000006328 0.000011416 -0.000007545 -0.000014695 0.000013087 -0.000055374 0.000016601 -0.000026285 0.000023052 0.000003191 -0.000001632 -0.000017114 0.000021227 -0.000009945 0.000002675 0.000011036 -0.000001633 -0.000011633 0.000042190 -0.000006780 0.000023818 -0.000027495 -0.000004492 -0.000012535 -0.000003061 0.000013152 0.000030952 0.000017577 0.000026378 -0.000011712 -0.000008093 -0.000009400 -0.000009814 0.000009065 0.000010129 0.000002230 0.000002416 0.000004614 0.000002080 -0.000002586 -0.000005509 0.000002268 -0.000001440 0.000001315 0.000000350 -0.000002546 -0.000009557 -0.000002860 0.000001379 0.000003257 0.000007402 -0.000002030 0.000000020 0.000005225 -0.000001536 0.000004400 -0.000012896 0.000001038 0.000001280 0.000003303 -0.000001260 0.000001090 -0.000006055 0.000003090 -0.000006934 -0.000011425 -0.000008532 0.000014101 -0.000003894 -0.000012894 -0.000011416 0.000007026 0.000001720 0.000001543 0.000009113 -0.000002523 -0.000004863 -0.000001212 -0.000005513 0.000000472 -0.000001299 0.000003695 0.000001741 0.000004506 0.000021040 0.000014916 -0.000001337 0.000000423 0.000002161 242.16539999999986 AuxInfo=1/0/N:19,17,18,15,16,9,12,5,7,8,6,13,11,10,14,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34OOO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s1s8;s2s10;s9s11;;s1s3s13;s13;s13;s15;s16;s17s18;s5;s5;s7;s7;s8;s9;s12;s4;s4;s15;s16;s17;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000166531 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.16539999999986 0 1 AuxInfo=1/0/N:19,17,18,15,16,9,12,5,7,8,6,13,11,10,14,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34OOO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s1s8;s2s10;s9s11;;s1s3s13;s13;s13;s15;s16;s17s18;s5;s5;s7;s7;s8;s9;s12;s4;s4;s15;s16;s17;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32570.inp" -scrdir="/scratch/" chk=000166531-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 000166531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000091 0.000034 0.081027 0.024013 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.071533e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1306.3995923648 220 516 220 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,15,16,9,12,5,7,8,6,13,11,10,14,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34OOO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s1s8;s2s10;s9s11;;s1s3s13;s13;s13;s15;s16;s17s18;s5;s5;s7;s7;s8;s9;s12;s4;s4;s15;s16;s17;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.770970 0.000000 2.347645 3.102170 0.000000 6.947856 7.946573 7.513311 0.000000 4.991203 5.776803 5.997273 2.486118 0.000000 3.745287 4.258049 4.771233 3.841631 1.519193 0.000000 5.610958 6.507774 6.102195 1.474317 1.553360 2.552459 0.000000 2.436265 3.704078 3.745323 4.645408 2.556004 1.418704 3.328053 0.000000 4.227711 3.758212 4.980336 4.719755 2.557323 1.417052 3.462308 2.430412 0.000000 1.424727 2.405652 2.787157 5.959079 3.848284 2.455035 4.568438 1.403440 2.804512 0.000000 2.461397 1.401165 3.173105 6.571347 4.378083 2.859311 5.149037 2.453423 2.449059 1.417087 0.000000 3.741496 2.485096 4.313323 6.030053 3.860495 2.466217 4.680964 2.816815 1.412236 2.434952 1.412836 0.000000 2.399761 4.073049 2.443546 8.900128 7.225068 6.049314 7.590596 4.715900 6.485720 3.727387 4.426988 5.809697 0.000000 1.423891 3.029901 1.247402 7.681186 5.970624 4.732745 6.307209 3.489098 5.097707 2.444599 3.129399 4.453334 1.489580 0.000000 3.708435 4.994269 2.899734 9.836417 8.345981 7.191939 8.529919 5.901611 7.575484 4.922914 5.493549 6.844061 1.419699 2.491232 0.000000 2.759014 4.638618 3.710945 9.345629 7.549129 6.433957 8.112751 5.061326 6.959184 4.172237 4.963631 6.343056 1.419239 2.547375 2.458145 0.000000 4.849179 6.174527 4.307967 11.054334 9.576348 8.455115 9.792708 7.117504 8.882787 6.162477 6.758538 8.140058 2.450537 3.793598 1.409390 2.834064 0.000000 4.169383 5.891029 4.889220 10.621674 8.892644 7.822467 9.433002 6.439755 8.365065 5.582456 6.336380 7.724867 2.448074 3.829783 2.828782 1.410878 2.452454 0.000000 5.033982 6.559428 5.130215 11.413331 9.820803 8.732124 10.199954 7.348461 9.231987 6.438840 7.119433 8.526847 2.827505 4.316296 2.446440 2.450061 1.415821 1.415322 0.000000 5.853840 6.278557 6.875375 2.672766 1.104917 2.176466 2.161476 3.445172 2.696830 4.615178 4.892766 4.096501 8.158012 6.875430 9.302685 8.453629 10.546493 9.808122 10.774650 0.000000 5.048073 6.243651 6.353262 2.717557 1.109044 2.168658 2.174612 2.744813 3.392464 4.116875 4.884744 4.583871 7.238569 6.135350 8.419079 7.384112 9.555735 8.660381 9.664294 1.779671 0.000000 5.899116 6.375839 6.065310 2.101849 2.177284 2.787456 1.106206 3.715125 3.268173 4.748056 5.063993 4.421687 7.839334 6.460833 8.697042 8.504041 10.023525 9.857559 10.548581 2.495991 3.083687 0.000000 5.054571 6.294997 5.402903 2.186292 2.180694 2.754523 1.117195 3.037751 3.834955 4.219963 5.012093 4.840038 6.826302 5.611341 7.689175 7.399913 8.923167 8.676223 9.366190 3.079306 2.533818 1.782574 0.000000 2.628322 4.555984 4.041027 4.520863 2.783917 2.192227 3.372552 1.095632 3.435310 2.151098 3.432008 3.912008 4.660402 3.639762 5.835442 4.884622 6.956665 6.182813 7.106251 3.806274 2.599182 4.011198 2.856738 0.000000 5.323684 4.649465 5.976709 4.631535 2.761598 2.175676 3.583600 3.426605 1.096114 3.900603 3.436832 2.170592 7.572337 6.170362 8.637281 8.051562 9.957734 9.455931 10.324756 2.471366 3.703329 3.218349 4.221650 4.349346 0.000000 4.632865 2.749389 4.976220 6.811932 4.736523 3.457043 5.516243 3.914496 2.180199 3.432548 2.176884 1.097726 6.527016 5.212656 7.477781 7.090134 8.760362 8.432985 9.185711 4.790370 5.524579 5.108699 5.768179 5.009679 2.498986 0.000000 7.057538 8.339649 7.836357 1.024925 2.774385 4.192054 2.112349 4.817516 5.251280 6.196085 6.966392 6.551100 8.974441 7.864495 9.951832 9.291933 11.095764 10.509973 11.351480 3.050707 2.576189 2.993353 2.545949 4.488599 5.264011 7.407195 0.000000 7.626394 8.582766 7.934465 1.023828 3.402692 4.640400 2.118241 5.409342 5.420031 6.661498 7.238669 6.683702 9.453862 8.224084 10.287241 9.998790 11.516846 11.261247 11.965254 3.562558 3.715766 2.384192 2.627991 5.283324 5.278864 7.414331 1.698971 0.000000 4.054831 5.020200 2.561915 9.714317 8.358624 7.208616 8.388013 6.019729 7.509433 5.057191 5.505638 6.767026 2.168847 2.662530 1.095140 3.440708 2.189019 3.923663 3.448281 9.305874 8.553034 8.436268 7.537293 6.036588 8.525700 7.343640 9.922576 10.076430 0.000000 2.385031 4.387345 4.010855 8.831200 6.907972 5.823571 7.636299 4.485901 6.384737 3.693504 4.544615 5.855530 2.173504 2.764745 3.443232 1.093117 3.927069 2.185039 3.446812 7.760445 6.670416 8.094525 7.020643 4.311663 7.459503 6.642405 8.733981 9.562934 4.332568 0.000000 5.828759 6.989900 4.972726 11.832582 10.462049 9.351252 10.576328 8.041092 9.747234 7.088300 7.624214 8.980129 3.443327 4.664757 2.174342 3.929361 1.095299 3.445050 2.181282 11.442426 10.481288 10.755940 9.672992 7.886644 10.805297 9.555088 11.902395 12.231317 2.526151 5.022363 0.000000 4.807631 6.542272 5.849849 11.109388 9.332275 8.319133 9.981438 6.955924 8.899214 6.178865 6.952629 8.305380 3.440944 4.717936 3.924173 2.174478 3.444505 1.095397 2.179784 10.213144 8.997949 10.482078 9.267800 6.647441 9.975194 9.018580 10.920712 11.803545 5.019050 2.519018 4.349401 0.000000 3.750758 0.988495 3.795272 8.385992 6.241361 4.739754 6.956202 4.429023 3.961165 3.243100 1.982107 2.562027 4.937832 3.915813 5.730856 5.543570 6.895416 6.740822 7.339567 6.614098 6.818886 6.690321 6.847230 5.366711 4.683376 2.408847 8.863380 8.987170 5.655291 5.324823 7.639507 7.391342 0.000000 6.101462 7.587419 6.205460 12.423761 10.857869 9.793669 11.239685 8.402747 10.308024 7.512607 8.187306 9.596935 3.923406 5.412125 3.438876 3.441769 2.180880 2.180314 1.095902 11.814762 10.657622 11.613837 10.390674 8.120965 11.401244 10.240328 12.323972 12.973701 4.356646 4.353080 2.512165 2.509795 8.342331 0.000000 C15H15NO3 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 0 242.16539999999986 AuxInfo=1/0/N:19,17,18,15,16,9,12,5,7,8,6,13,11,10,14,4,2,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:34OOO1NCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s4s5;s6;s6;s1s8;s2s10;s9s11;;s1s3s13;s13;s13;s15;s16;s17s18;s5;s5;s7;s7;s8;s9;s12;s4;s4;s15;s16;s17;s18;s2;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7489741 0.1591663 0.1447904 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= 10440 NPrTT= 53745 LenC2= 8839 LenP2D= 28302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.43D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -859.559302127861 -859.666761579218 -0.107459451357 -859.715721178961 -0.048959599743 -859.229879352294 0.485841826667 -859.873209465854 -0.643330113560 -859.904891125337 -0.031681659483 -859.910093979698 -0.005202854361 -859.910295231249 -0.000201251551 -859.910321467948 -0.000026236699 -859.910327808028 -0.000006340080 -859.910314218768 0.000013589260 -859.910314497234 -0.000000278465 -859.910314457813 0.000000039421 -859.910314567987 -0.000000110173 -859.910314570964 -0.000000002978 -859.910314571185 -0.000000000221 -859.910314571273 -0.000000000087 -859.910314571263 0.000000000010 -859.910314571 18 8.556913391471e+02 -4.619249455974e+03 1.597248209891e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907172. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 4.84D+02 8.59D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 1.33D+02 1.88D+00. 102 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 4.33D-01 1.10D-01. 102 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.39D-04 1.23D-03. 75 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 4.59D-08 2.13D-05. 8 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 4.79D-12 2.46D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 1.05D-15 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 494 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.203 -8.503 147.275 -0.843 12.328 138.472 436.949 -23.299 262.125 -6.373 43.611 289.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2185.600S 2017-09-10T04:18:42.000+02:00 -18.80689 -18.79679 -18.75742 -13.96973 -10.02813 -9.97294 -9.96502 -9.92743 -9.91902 -9.91881 -9.91567 -9.91546 -9.91510 -9.91507 -9.91376 -9.91327 -9.90848 -9.90843 -9.89442 -1.00872 -0.97448 -0.93475 -0.79672 -0.78805 -0.78028 -0.71055 -0.70050 -0.68456 -0.67922 -0.64087 -0.60221 -0.57641 -0.56013 -0.54996 -0.53827 -0.50725 -0.49392 -0.47742 -0.44840 -0.43928 -0.43667 -0.41810 -0.41110 -0.40251 -0.39811 -0.39325 -0.38840 -0.38157 -0.38050 -0.37259 -0.36544 -0.34513 -0.32967 -0.32858 -0.32557 -0.32004 -0.31444 -0.30637 -0.30353 -0.29692 -0.28083 -0.26503 -0.23674 -0.23477 -0.23130 -0.22024 -0.19446 -0.17200 -0.08569 -0.04479 -0.04038 -0.02757 0.00506 0.02560 0.06224 0.06846 0.09186 0.09747 0.10331 0.10604 0.11659 0.12280 0.12653 0.13166 0.13391 0.14397 0.15037 0.15494 0.15749 0.16239 0.17504 0.18272 0.18355 0.19723 0.20197 0.20611 0.20747 0.21574 0.23170 0.23354 0.25134 0.25345 0.26597 0.27022 0.27285 0.28063 0.28606 0.29666 0.30127 0.31052 0.31740 0.32385 0.32715 0.33723 0.34225 0.34697 0.35310 0.35927 0.36564 0.36979 0.37677 0.37925 0.38023 0.38820 0.39200 0.39875 0.39990 0.40597 0.41186 0.41671 0.41972 0.43010 0.44093 0.46016 0.46240 0.46695 0.47221 0.48159 0.49472 0.50789 0.51728 0.51914 0.52691 0.53630 0.55795 0.56851 0.58713 0.60337 0.60835 0.62174 0.62916 0.63222 0.65518 0.66296 0.68005 0.68821 0.70358 0.72048 0.73149 0.74648 0.75825 0.78417 0.80009 0.84507 0.85817 0.87444 0.88667 0.90279 0.90891 0.91548 0.93711 0.94993 0.95166 0.96593 0.97028 0.97786 0.98750 1.00772 1.01808 1.03363 1.04815 1.07883 1.09165 1.10856 1.11305 1.12292 1.14430 1.17085 1.18625 1.19125 1.24542 1.26924 1.29690 1.33375 1.35360 1.40983 1.46021 1.48612 1.71856 1.73850 1.79225 22.26447 22.31571 22.47785 22.51910 22.54715 22.56402 22.58408 22.58983 22.64396 22.65519 22.67095 22.67239 22.70336 22.76583 22.78291 31.46585 41.52055 41.55005 41.56961 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.330585 -0.420927 -0.213999 -0.572900 -0.544966 0.543983 -0.387706 -0.541587 -0.419740 0.309917 0.161397 -0.350596 0.239899 0.156783 -0.335417 -0.331817 -0.223807 -0.219628 -0.223031 0.229534 0.198257 0.220521 0.203465 0.256551 0.237721 0.218676 0.262348 0.277955 0.268006 0.274042 0.232668 0.231118 0.362005 0.231861 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 O O O N C C C C C C C C C C C C C C C -0.330585 -0.058922 -0.213999 -0.032596 -0.117175 0.543983 0.036279 -0.285036 -0.182019 0.309917 0.161397 -0.131920 0.239899 0.156783 -0.067411 -0.057775 0.008861 0.011490 0.008830 0.00000 7.23915880e-02 -7.61777408e-02 -2.33486948e-01 2.66203217e+02 -8.50341458e+00 1.47275385e+02 -8.42574546e-01 1.23281849e+01 1.38471602e+02 -6.4769 -0.0004 0.0002 0.0005 2.8651 5.9554 23.5946 26.6275 42.8541 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.5398 26.5623 42.7242 54.4385 72.5855 90.0088 98.9254 145.3396 158.2227 187.2039 212.1157 237.7769 286.2277 297.2611 304.7449 320.1884 327.6619 377.8682 403.5146 424.9505 435.8321 452.7797 485.0160 530.8662 587.0982 589.4739 602.8230 614.0965 671.4636 679.9310 700.3811 707.5360 750.3077 768.0600 789.3336 794.6478 797.4449 803.9087 864.2077 891.1890 925.1598 933.2190 953.6216 954.7424 990.1762 995.9626 1000.9197 1008.1775 1025.7206 1032.3268 1072.3128 1084.7500 1097.1055 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