Gaussian 09 GINC-KIMIK2032 CBGUSER 000219170 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 158.13509999999997 0 1 AuxInfo=1/0/N:13,11,12,10,8,9,7,6,4,2,3,5,1/E:(2,3)(5,6)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s1;s1;s7;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9260.inp" -scrdir="/scratch/" chk=000219170.chk nprocshared=4 mem=7GB #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 000219170 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 8 9 3 4 14 15 5 16 17 6 18 19 20 21 7 22 23 10 24 25 11 26 27 12 28 29 13 30 31 32 33 34 35 36 37 38 39 40 1.5006 1.5019 1.5012 1.5329 1.5348 1.1069 1.1072 1.5389 1.1074 1.1087 1.5347 1.1073 1.107 1.1127 1.1103 1.5345 1.1071 1.107 1.5352 1.1069 1.107 1.5297 1.1142 1.1111 1.5298 1.1137 1.1111 1.5272 1.1076 1.1076 1.099 1.0957 1.0941 1.0989 1.0958 1.094 1.0959 1.0959 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 8 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 1 1 1 3 3 20 4 4 4 7 7 22 6 6 6 10 10 24 1 1 1 11 11 26 1 1 1 12 12 28 7 7 7 13 13 30 8 8 8 32 32 33 9 9 9 35 35 36 10 10 10 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 9 9 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 3 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 110.9721 111.3211 111.1935 111.2937 110.0309 109.9357 109.8259 109.7558 105.855 111.191 110.3419 110.5553 110.1247 109.184 105.2766 111.4765 109.8095 109.8845 109.8886 109.8933 105.7287 109.1033 108.6812 112.9894 109.0919 110.4635 106.4083 111.4234 109.8541 109.8767 109.8611 109.8728 105.7993 111.505 109.9608 109.9466 109.7904 109.7844 105.6902 109.992 108.15 112.879 108.9437 110.2055 106.526 109.9941 108.1604 112.8541 108.9306 110.2013 106.5569 111.718 109.8493 109.8576 109.7029 109.7078 105.8354 110.6741 112.0067 111.1161 106.7932 108.0295 108.029 110.6568 111.9957 111.124 106.7793 108.0423 108.0512 111.6042 111.5965 111.1951 107.3561 107.4337 107.427 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 3 20 21 3 20 21 11 26 27 11 26 27 12 28 29 12 28 29 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 1 20 21 1 20 21 1 20 21 7 22 23 7 22 23 7 22 23 10 24 25 10 24 25 10 24 25 13 30 31 13 30 31 13 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -77.8375 163.3136 45.4502 157.745 38.8961 -78.9672 160.6426 41.7736 -75.8227 -74.8676 166.2635 48.6671 -74.351 166.7886 49.1621 161.3565 42.496 -75.1305 -179.9939 -57.4942 58.5545 -58.0188 64.481 -179.4703 58.185 -179.3153 -63.2666 -179.9782 -57.9533 57.9392 57.9279 179.9528 -64.1547 -58.0527 63.9722 179.8647 -177.1385 -58.546 58.0832 60.2363 178.8289 -64.542 -54.8892 63.7033 -179.6675 179.996 58.0107 -57.9884 58.0168 -63.9685 -179.9677 -57.9265 -179.9118 64.0891 -179.9808 57.9951 -57.9742 -57.9996 179.9763 64.007 58.0014 -64.0227 -179.992 -179.9987 58.0219 -58.0073 -57.8763 -179.8557 64.1151 57.9011 -64.0783 179.8925 -50.5802 68.4705 -170.6035 67.8009 -173.1485 -52.2224 -175.6619 -56.6112 64.3149 -51.0397 67.9746 -171.0729 67.3473 -173.6383 -52.6858 -176.0881 -57.0737 63.8788 60.0643 -60.0575 -179.9897 -177.8721 62.0061 -57.9261 -62.0133 177.865 57.9327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 240 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 40 40 40 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= 8778 NPrTT= 42549 LenC2= 7484 LenP2D= 23698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.37D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00256 0.00300 0.00306 0.00307 0.00310 0.00330 0.00363 0.00380 0.00407 0.00504 0.00562 0.01873 0.03407 0.03408 0.03410 0.03437 0.03470 0.03477 0.04125 0.04381 0.04545 0.04767 0.04769 0.04771 0.04777 0.04806 0.04832 0.05104 0.05340 0.05394 0.05413 0.05478 0.05507 0.05547 0.05571 0.05655 0.08349 0.08406 0.08409 0.08434 0.08437 0.08441 0.09200 0.09419 0.09440 0.12223 0.12255 0.12268 0.12284 0.12287 0.12290 0.12860 0.12900 0.13131 0.14708 0.15818 0.15850 0.16000 0.16004 0.16005 0.16007 0.16036 0.16056 0.18563 0.19696 0.20462 0.21901 0.21904 0.21909 0.21910 0.22087 0.22899 0.24253 0.25818 0.28800 0.28950 0.28981 0.29004 0.29049 0.29450 0.29542 0.29590 0.29795 0.31944 0.32175 0.32236 0.32384 0.32434 0.32516 0.32671 0.32803 0.32857 0.32869 0.32891 0.32899 0.32915 0.32918 0.32922 0.32926 0.32930 0.32954 0.33315 0.33566 0.33811 0.33960 0.34104 0.34138 0.34188 0.34296 0.34346 0.34659 0.35002 0.35594 RFO step: Lambda=-5.61531881D-08. 1 2 0.00093091 0.00000050 0.00000032 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.81179 2.81312 2.81210 2.92059 2.92025 2.09880 2.09874 2.91729 2.09556 2.09229 2.92041 2.09765 2.09817 2.09058 2.11960 2.92035 2.09832 2.09838 2.92132 2.09829 2.09823 2.91217 2.08874 2.11830 2.91238 2.08864 2.11815 2.91796 2.09630 2.09630 2.08598 2.08864 2.09077 2.08610 2.08832 2.09072 2.09109 2.09112 2.08951 1.96179 1.96663 1.96239 1.97474 1.91110 1.90925 1.90579 1.90549 1.85354 1.96501 1.90377 1.92384 1.92117 1.89030 1.85667 1.97830 1.90720 1.90625 1.90754 1.90693 1.85346 1.97657 1.88692 1.94452 1.88732 1.90930 1.85414 1.97888 1.90672 1.90686 1.90675 1.90683 1.85362 1.97833 1.90804 1.90848 1.90571 1.90566 1.85345 1.97182 1.88124 1.94300 1.89201 1.91630 1.85467 1.97057 1.88158 1.94403 1.89133 1.91563 1.85605 1.97248 1.90464 1.90466 1.91202 1.91218 1.85409 1.91887 1.95473 1.92916 1.88248 1.89944 1.87751 1.91961 1.95300 1.92952 1.88250 1.89918 1.87841 1.93661 1.93663 1.94760 1.87744 1.88141 1.88132 -1.36824 2.82405 0.79295 2.67582 0.58492 -1.44618 2.70617 0.61620 -1.41132 -1.33566 2.85755 0.83004 -1.32174 2.87285 0.84291 2.72263 0.63404 -1.39590 -3.13630 -0.99835 1.03411 -1.00616 1.13180 -3.11893 1.01846 -3.12677 -1.09431 -3.13158 -0.99957 1.02108 1.01849 -3.13269 -1.11204 -1.00105 1.13096 -3.13158 3.13902 -1.05350 0.95867 1.01088 3.10154 -1.16946 -1.01233 1.07833 3.09051 -3.13195 1.02020 -1.00071 1.01942 -1.11161 -3.13252 -1.00180 -3.13283 1.12944 -3.13695 1.01596 -1.00640 -1.00593 -3.13621 1.12462 1.01498 -1.11530 -3.13765 -3.13832 1.01293 -1.00617 -1.00675 -3.13868 1.12541 1.01274 -1.11919 -3.13829 -1.01361 1.07897 -3.11094 1.07016 -3.12045 -1.02717 3.08930 -1.10131 0.99197 -1.01803 1.07394 -3.11574 1.06493 -3.12629 -1.03278 3.08497 -1.10624 0.98726 1.04355 -1.04267 -3.14110 -3.11185 1.08512 -1.01331 -1.08439 3.11257 1.01414 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 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 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00000 0.00012 -0.00017 0.00011 0.00003 -0.00008 0.00001 0.00012 -0.00015 0.00010 0.00002 -0.00009 -0.00002 -0.00003 -0.00003 0.00000 0.00004 0.00004 0.00033 0.00019 0.00016 0.00084 0.00070 0.00067 0.00004 0.00014 0.00017 -0.00042 -0.00033 -0.00030 -0.00126 -0.00106 -0.00100 -0.00067 -0.00047 -0.00041 -0.00002 -0.00001 -0.00001 -0.00005 -0.00004 -0.00004 -0.00003 -0.00002 -0.00001 -0.00014 -0.00013 -0.00012 -0.00010 -0.00009 -0.00008 -0.00011 -0.00010 -0.00008 -0.00035 -0.00019 -0.00018 -0.00027 -0.00012 -0.00010 -0.00040 -0.00025 -0.00023 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00006 -0.00009 -0.00007 -0.00009 -0.00009 -0.00007 -0.00009 -0.00008 -0.00006 -0.00008 0.00002 0.00004 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00005 0.00000 -0.00029 -0.00008 -0.00022 -0.00041 -0.00019 -0.00033 -0.00038 -0.00017 -0.00030 -0.00003 0.00017 0.00003 -0.00026 -0.00006 -0.00020 -0.00024 -0.00004 -0.00018 -0.00003 -0.00001 -0.00002 -0.00005 -0.00003 -0.00004 -0.00001 0.00001 0.00000 2.81166 2.81302 2.81206 2.92059 2.92025 2.09880 2.09875 2.91724 2.09556 2.09229 2.92039 2.09765 2.09816 2.09056 2.11966 2.92034 2.09832 2.09838 2.92133 2.09829 2.09823 2.91219 2.08875 2.11836 2.91242 2.08862 2.11821 2.91799 2.09630 2.09629 2.08595 2.08861 2.09076 2.08607 2.08828 2.09072 2.09108 2.09111 2.08949 1.96149 1.96657 1.96225 1.97469 1.91109 1.90930 1.90580 1.90549 1.85354 1.96492 1.90372 1.92381 1.92125 1.89035 1.85671 1.97827 1.90721 1.90625 1.90755 1.90693 1.85347 1.97653 1.88703 1.94445 1.88740 1.90924 1.85414 1.97886 1.90673 1.90687 1.90676 1.90683 1.85362 1.97831 1.90804 1.90849 1.90571 1.90567 1.85347 1.97193 1.88113 1.94298 1.89194 1.91635 1.85470 1.97070 1.88140 1.94405 1.89120 1.91574 1.85608 1.97245 1.90464 1.90467 1.91202 1.91217 1.85413 1.91887 1.95485 1.92899 1.88259 1.89947 1.87743 1.91962 1.95311 1.92938 1.88259 1.89919 1.87832 1.93659 1.93661 1.94757 1.87745 1.88145 1.88136 -1.36791 2.82424 0.79311 2.67665 0.58562 -1.44551 2.70621 0.61633 -1.41115 -1.33608 2.85722 0.82974 -1.32300 2.87179 0.84191 2.72196 0.63357 -1.39631 -3.13632 -0.99836 1.03411 -1.00620 1.13176 -3.11897 1.01844 -3.12679 -1.09433 -3.13172 -0.99971 1.02096 1.01840 -3.13278 -1.11211 -1.00115 1.13086 -3.13166 3.13867 -1.05369 0.95850 1.01061 3.10143 -1.16957 -1.01273 1.07808 3.09028 -3.13196 1.02019 -1.00074 1.01940 -1.11163 -3.13256 -1.00184 -3.13287 1.12939 -3.13703 1.01589 -1.00649 -1.00602 -3.13628 1.12453 1.01491 -1.11536 -3.13773 -3.13831 1.01297 -1.00618 -1.00675 -3.13865 1.12538 1.01276 -1.11914 -3.13829 -1.01390 1.07889 -3.11116 1.06975 -3.12064 -1.02750 3.08892 -1.10147 0.99167 -1.01807 1.07410 -3.11571 1.06467 -3.12635 -1.03298 3.08473 -1.10628 0.98709 1.04352 -1.04268 -3.14112 -3.11190 1.08509 -1.01335 -1.08440 3.11259 1.01414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.005634 0.000931 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.075444e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 5 8 9 3 4 14 15 5 16 17 6 18 19 20 21 7 22 23 10 24 25 11 26 27 12 28 29 13 30 31 32 33 34 35 36 37 38 39 40 1.4879 1.4886 1.4881 1.5455 1.5453 1.1106 1.1106 1.5438 1.1089 1.1072 1.5454 1.11 1.1103 1.1063 1.1216 1.5454 1.1104 1.1104 1.5459 1.1104 1.1103 1.5411 1.1053 1.121 1.5412 1.1053 1.1209 1.5441 1.1093 1.1093 1.1039 1.1053 1.1064 1.1039 1.1051 1.1064 1.1066 1.1066 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 5 5 8 3 3 3 4 4 14 2 2 2 5 5 16 2 2 2 6 6 18 1 1 1 3 3 20 4 4 4 7 7 22 6 6 6 10 10 24 1 1 1 11 11 26 1 1 1 12 12 28 7 7 7 13 13 30 8 8 8 32 32 33 9 9 9 35 35 36 10 10 10 38 38 39 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 9 9 4 14 15 14 15 15 5 16 17 16 17 17 6 18 19 18 19 19 3 20 21 20 21 21 7 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 112.4023 112.6798 112.4367 113.1443 109.4978 109.3921 109.1935 109.1763 106.2003 112.5867 109.0782 110.2281 110.0747 108.306 106.3792 113.3482 109.2744 109.2203 109.2942 109.2591 106.1955 113.2489 108.1128 111.4127 108.1357 109.3946 106.2342 113.3817 109.2469 109.255 109.2487 109.2534 106.2046 113.3502 109.3225 109.3481 109.1892 109.1865 106.1949 112.9771 107.787 111.3259 108.404 109.796 106.2647 112.9052 107.8064 111.3847 108.3653 109.7574 106.3436 113.0149 109.1276 109.1292 109.5506 109.5598 106.2313 109.9432 111.9979 110.5327 107.8582 108.83 107.5734 109.9857 111.8984 110.5535 107.8592 108.8147 107.6247 110.9599 110.9609 111.5893 107.5697 107.7971 107.7918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 4 14 14 14 15 15 15 3 3 3 14 14 14 15 15 15 2 2 2 16 16 16 17 17 17 2 2 2 18 18 18 19 19 19 4 4 4 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 7 7 7 30 30 30 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 3 20 21 3 20 21 11 26 27 11 26 27 12 28 29 12 28 29 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 1 20 21 1 20 21 1 20 21 7 22 23 7 22 23 7 22 23 10 24 25 10 24 25 10 24 25 13 30 31 13 30 31 13 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -78.3944 161.8061 45.4327 153.313 33.5135 -82.8599 155.052 35.3055 -80.8625 -76.5278 163.7256 47.5577 -75.7304 164.6022 48.2952 155.995 36.3276 -79.9795 -179.6967 -57.201 59.2503 -57.6484 64.8472 -178.7014 58.3536 -179.1507 -62.6994 -179.4263 -57.2714 58.5033 58.3554 -179.4897 -63.715 -57.3558 64.799 -179.4262 179.8524 -60.3613 54.9279 57.9191 177.7054 -67.0054 -58.0024 61.7839 177.0731 -179.4474 58.4533 -57.3363 58.4087 -63.6905 -179.4802 -57.3987 -179.4979 64.7124 -179.7338 58.2099 -57.6623 -57.6356 -179.6919 64.4359 58.1542 -63.902 -179.7743 -179.8127 58.0365 -57.6492 -57.6823 -179.833 64.4813 58.0257 -64.125 -179.8107 -58.0756 61.8202 -178.2439 61.3157 -178.7886 -58.8527 177.004 -63.1002 56.8357 -58.3288 61.5322 -178.5189 61.016 -179.123 -59.174 176.756 -63.383 56.566 59.791 -59.7407 -179.9718 -178.2956 62.1727 -58.0584 -62.1311 178.3373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:13,11,12,10,8,9,7,6,4,2,3,5,1/E:(2,3)(5,6)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s1;s1;s7;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.844423 0.000000 2.476195 1.532946 0.000000 5.008330 1.534838 2.532687 0.000000 1.500632 2.534463 1.538870 3.900244 0.000000 6.339311 2.536854 3.898648 1.534653 5.071317 0.000000 7.543898 3.901408 5.068453 2.535769 6.397717 1.534492 0.000000 1.501887 4.487557 3.111701 5.488920 2.474040 6.858522 7.965398 0.000000 1.501221 4.972565 3.786469 6.271629 2.478661 7.496116 8.787330 2.477809 0.000000 8.858432 5.074326 6.397172 3.902089 7.608789 2.537472 1.535226 9.317566 10.026927 0.000000 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4.621103 2.190086 11.247702 5.012324 1.106362 12.568957 6.732264 6.021012 6.012784 5.168700 7.537842 8.122108 3.615031 4.725506 8.525648 9.037305 10.450457 10.008288 5.525336 4.813085 2.499663 2.512144 11.066139 11.464258 5.239968 4.474409 6.026641 1.797344 1.784838 0.000000 10.374607 6.722435 7.859853 5.318725 9.229264 4.283280 2.843664 10.644404 11.646942 2.197995 11.562742 11.880697 1.106556 6.839133 7.070694 7.770787 8.012098 5.505595 5.198102 9.480847 9.295527 4.813573 4.471091 2.615195 3.167294 9.727003 11.223726 12.477781 11.864842 3.108299 2.548113 11.152964 12.518148 11.870786 11.877885 11.207550 12.906049 0.000000 10.375135 6.726470 7.858418 5.317670 9.233104 4.284974 2.843294 10.866519 11.555941 2.198019 11.754515 11.556418 1.106571 7.074743 6.850631 7.965637 7.805688 5.205477 5.490496 9.314363 9.467804 4.475526 4.815873 3.162450 2.617635 10.057758 11.537151 12.432359 11.841073 2.548270 3.108413 11.256049 12.629518 12.206335 11.486271 10.807262 12.551115 1.785559 0.000000 11.193931 7.362686 8.670660 6.100370 9.931899 4.782020 3.540804 11.635816 12.343792 2.205304 12.664832 12.440823 1.105721 7.466032 7.462446 8.780407 8.811542 6.270612 6.265112 10.004020 9.981542 4.938275 4.940869 3.818940 3.820590 10.798206 12.172291 13.262411 12.481607 2.530848 2.531289 12.291578 13.555856 13.069022 12.508971 11.647644 13.403226 1.787464 1.787416 0.000000 1.8802407 0.1684524 0.1599297 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= 175 175 175 175 175 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 8778 NPrTT= 42549 LenC2= 7439 LenP2D= 23498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.39D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 175 175 175 175 175 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -527.051229176125 -527.185168013632 -0.133938837507 -527.452007346406 -0.266839332774 -527.450849360161 0.001157986244 -527.453461886396 -0.002612526235 -527.453523982393 -0.000062095997 -527.453527253920 -0.000003271527 -527.453472780719 0.000054473200 -527.453472905115 -0.000000124396 -527.453472902666 0.000000002449 -527.453472914614 -0.000000011948 -527.453472914684 -0.000000000070 -527.453472914698 -0.000000000014 -527.453472914694 0.000000000004 -527.453472915 14 5.247358749806e+02 -2.824565517666e+03 9.715256135774e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136836. IVT= 122406 IEndB= 122406 NGot= 939524096 MDV= 794552981 LenX= 794552981 LenY= 794518684 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.30902753e-02 3.34317702e-02 3.38235056e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004571236 0.002651349 0.018046238 0.000238268 -0.005013207 -0.003327089 0.001552081 0.005270807 0.002317156 -0.000156827 0.004751597 0.004146393 0.003953272 -0.002065058 -0.015509568 0.000227508 -0.004664373 -0.004507801 -0.001505560 0.004358355 0.004025185 -0.007439665 0.000976315 -0.009296023 0.000180650 -0.007742267 -0.009274571 -0.001044747 -0.000418809 -0.000465102 0.000275624 -0.002390387 -0.002467347 0.000963707 0.001191142 -0.003013833 -0.005883261 0.001413976 0.001143944 -0.000455809 -0.001208689 0.001932032 0.000022166 0.001464786 -0.001379194 -0.001790387 0.000123784 0.001857227 0.000949490 0.002266069 0.001613381 0.000058543 0.001396977 -0.001275071 -0.000027393 -0.001454704 0.001552383 -0.000308354 -0.004937598 -0.000135318 0.001000809 -0.002065864 0.005074405 0.000011716 0.001482425 -0.001438752 -0.000046627 -0.001405306 0.001631550 -0.000044599 -0.001643770 0.001562819 0.000020396 0.001480996 -0.001666827 0.005062427 0.003423998 -0.000687518 0.001385046 0.002199429 0.004414039 -0.004990938 0.002609151 0.000726708 -0.000908133 0.000289695 0.004975781 0.000911167 0.000854394 -0.000841848 0.000845420 -0.000843876 0.000972703 -0.003503623 0.000556997 -0.002228625 0.005925271 0.001233700 0.001015526 0.001917663 -0.007275418 0.003016917 0.000454850 -0.003361382 -0.002527523 -0.003454849 0.004452796 0.002200381 0.006116151 0.005287634 0.001078421 0.000640189 -0.006679536 0.001572467 0.000898776 0.001240419 -0.006707774 -0.006621657 0.002193450 0.001874128 0.018046238 0.003851025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -527.458644793408 -527.458648956321 -0.000004162913 -527.458648848012 0.000000108308 -527.458649005315 -0.000000157303 -527.458649006128 -0.000000000812 -527.458649006258 -0.000000000131 -527.458649006270 -0.000000000011 -527.458649006 7 5.244263374074e+02 -2.808266423995e+03 9.635186465944e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136836. IVT= 122406 IEndB= 122406 NGot= 939524096 MDV= 794552981 LenX= 794552981 LenY= 794518684 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.975060 -9.909620 -9.909585 -9.906546 -9.884181 -9.883204 -9.882027 -9.881640 -9.881397 -9.879520 -9.876124 -9.875470 -9.875441 -0.823298 -0.723744 -0.701854 -0.677491 -0.670644 -0.642485 -0.610095 -0.567960 -0.550680 -0.528615 -0.507801 -0.505289 -0.492068 -0.425304 -0.417299 -0.413895 -0.399532 -0.388979 -0.376554 -0.373194 -0.368967 -0.359083 -0.344655 -0.337105 -0.333277 -0.321737 -0.316576 -0.312046 -0.304588 -0.300502 -0.297350 -0.291584 -0.282843 -0.280236 -0.276335 -0.273047 -0.268058 -0.266939 -0.254302 -0.149887 0.083821 0.088875 0.091420 0.092622 0.094717 0.108120 0.110675 0.118066 0.124782 0.127958 0.133940 0.143096 0.146718 0.152325 0.155054 0.159536 0.165807 0.168293 0.171829 0.177330 0.181941 0.183214 0.186523 0.189319 0.192734 0.193717 0.198126 0.201463 0.204199 0.209603 0.214440 0.219655 0.224573 0.233607 0.236186 0.241855 0.248366 0.259840 0.265019 0.272007 0.277130 0.281927 0.284693 0.300857 0.311261 0.312523 0.314514 0.318987 0.322673 0.329972 0.344692 0.348189 0.357366 0.372783 0.382671 0.390147 0.393668 0.404931 0.412572 0.425627 0.443006 0.456627 0.459476 0.472871 0.476739 0.492235 0.496550 0.509852 0.518393 0.533839 0.544402 0.557767 0.571457 0.596532 0.698298 0.714056 0.798122 0.823626 0.847537 0.884614 0.886557 0.906397 0.919561 0.930441 0.953647 0.969823 0.974945 0.986727 0.987782 0.996551 1.015510 1.025637 1.046524 1.058412 1.067039 1.084124 1.087464 1.090298 1.098396 1.101661 1.115973 1.123996 1.140380 1.150268 1.165775 1.179896 1.183559 1.194495 1.211950 1.231586 1.255315 1.285476 1.311405 1.363536 1.385823 1.446077 1.518804 1.576030 22.486468 22.526491 22.563580 22.566372 22.598763 22.628496 22.645285 22.654504 22.657618 22.678266 22.694200 22.696865 31.561451 22.049629 15.958998 15.959259 15.958398 15.958940 15.958298 15.958243 15.958257 15.958087 15.957441 15.957737 15.957134 15.957176 1.708996 1.319292 1.347365 1.390253 1.384343 1.426868 1.446696 1.450539 1.382852 1.427012 1.142140 1.295273 1.343753 0.875256 1.033496 1.000687 0.953506 0.998431 1.020086 0.973610 1.036490 1.116970 1.082213 1.111307 1.083420 1.112001 1.246083 1.168122 1.148142 1.202030 1.162237 1.201182 1.183822 1.228013 1.164957 1.169729 1.051778 1.058000 1.532400 1.686222 0.960405 1.073219 0.986979 1.004584 0.967661 1.106394 1.296185 1.028557 1.441115 1.155542 1.126381 1.169521 1.112625 0.987066 1.011292 1.097529 1.223503 1.064718 0.971933 1.043823 0.853299 1.180488 1.112978 1.092972 1.217723 1.173171 1.174783 1.139380 1.074609 1.150333 1.238688 1.220540 1.302064 1.363389 1.353513 1.441129 1.565737 1.462650 1.470793 1.430737 1.416598 1.282116 1.415706 1.411667 1.051720 1.472134 1.272896 1.468016 1.344497 1.616931 1.593915 1.547636 1.638034 1.835340 1.515908 2.137415 2.164801 1.773788 2.062943 2.438066 2.101411 2.017941 1.893753 2.045261 1.976951 2.253902 2.315469 2.275186 2.600731 2.131848 1.459932 2.014971 1.406012 2.012338 1.820748 2.177319 2.314379 2.443871 3.086339 2.747258 3.073382 2.845618 2.945394 3.061631 2.974047 3.091497 2.892474 2.520574 3.065818 3.040041 3.052325 2.929954 2.509355 2.555105 2.687462 2.626828 2.578228 2.587276 2.628029 2.578007 2.666164 2.586606 2.592749 2.561169 2.546254 2.569237 2.572706 2.576729 2.600864 2.659101 2.643485 2.844730 2.802392 2.724854 2.735750 2.957351 3.438425 3.280086 57.412704 57.406934 57.415423 57.411690 57.411770 57.401988 57.382236 57.383321 57.390213 57.380735 57.378153 57.371206 80.071895 5.244263374074D+02 PT1552.200S 2017-11-28T08:15:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.113163 -0.381063 -0.397377 -0.393746 -0.357865 -0.381535 -0.360345 -0.310901 -0.313324 -0.359809 -0.698821 -0.693493 -0.710038 0.193022 0.194340 0.192420 0.219473 0.200501 0.197415 0.196564 0.188265 0.194855 0.194662 0.191808 0.192541 0.200217 0.186342 0.198600 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.15942 0.83087 0.82963 0.77072 0.89652 0.89588 1.20908 0.05383 0.04426 0.41468 1.17430 0.81423 0.72286 0.61891 0.85978 0.89715 0.89517 0.05126 0.17194 0.16162 1.17431 0.81418 0.72553 0.60998 0.85477 0.89880 0.90148 0.04914 0.17748 0.18215 1.17431 0.81421 0.72379 0.61834 0.85847 0.89662 0.89568 0.04814 0.17597 0.17873 1.17436 0.81417 0.73097 0.63628 0.81455 0.91141 0.89511 0.02800 0.17370 0.18045 1.17431 0.81422 0.72392 0.61732 0.85979 0.89632 0.89480 0.04711 0.17403 0.17044 1.17432 0.81424 0.72496 0.61140 0.85859 0.89569 0.89484 0.03948 0.17034 0.16962 1.17436 0.81424 0.73349 0.61667 0.92328 0.81027 0.88717 0.14407 0.06338 0.15289 1.17436 0.81425 0.73406 0.61291 0.85228 0.86227 0.90586 0.13011 0.07617 0.15790 1.17431 0.81428 0.72454 0.60671 0.85311 0.89820 0.89719 0.04986 0.17042 0.16787 1.17426 0.81434 0.72726 0.67576 0.90220 0.89821 0.90249 0.19552 0.19461 0.19424 1.17426 0.81434 0.72751 0.67563 0.91461 0.88976 0.89831 0.21861 0.17094 0.19087 1.17427 0.81436 0.72499 0.68410 0.88597 0.90679 0.90558 0.17263 0.21511 0.21275 0.51355 0.29855 0.51371 0.29789 0.51520 0.29695 0.51235 0.27363 0.51377 0.29087 0.51376 0.29468 0.51777 0.28421 0.51242 0.30657 0.51365 0.29667 0.51368 0.29723 0.51353 0.29882 0.51354 0.29807 0.51842 0.27592 0.51249 0.30429 0.51824 0.28026 0.51278 0.30422 0.51419 0.29094 0.51422 0.29121 0.50907 0.26271 0.51254 0.28068 0.50972 0.28633 0.50908 0.26314 0.51280 0.27839 0.50969 0.28608 0.51095 0.27946 0.51094 0.27925 0.51142 0.27384 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.104901 -0.367207 -0.387808 -0.384271 -0.358997 -0.372257 -0.353469 -0.319812 -0.320171 -0.356495 -0.678891 -0.674846 -0.696549 0.187896 0.188404 0.187853 0.214025 0.195364 0.191553 0.198029 0.181010 0.189684 0.189088 0.187641 0.188394 0.205663 0.183213 0.201507 0.182995 0.194864 0.194575 0.228220 0.206783 0.203944 0.227780 0.208814 0.204235 0.209592 0.209812 0.214739 0.00000 3.61532899e-02 3.41185196e-02 3.12027733e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0919 0.0867 0.7931 0.8031 -85.5017 -84.6024 -86.9739 0.1027 2.1645 -1.1112 0.1910 1.0903 -1.2813 0.1027 2.1645 -1.1112 39.5100 -0.7115 -8.2055 5.2395 5.3522 7.2046 -1.3100 0.0790 -1.2458 0.9541 -8499.5100 -739.6845 -275.3092 18.1367 -49.0516 21.3273 7.3799 -35.9782 10.3029 -1531.4534 -1480.1509 -180.6291 -12.5811 -7.6107 5.7505 0 -527.458649 4.474E-9 1.121E-5 0.1419903,0.8105921,-0.9525824,0.076358,1.6092512,-0.8261262 C01 [X(C12H27N1)] 0.0361533 0.0341185 0.3120277 @ -0.000022257 -0.000014376 -0.000019860 0.000005975 0.000008234 0.000013210 0.000030393 -0.000024583 -0.000003713 -0.000002729 -0.000008983 -0.000010743 0.000021820 -0.000003063 -0.000019039 0.000002314 0.000003159 0.000008354 0.000004492 -0.000010565 -0.000008613 -0.000011016 0.000030956 -0.000004009 -0.000008705 0.000006214 0.000019816 0.000006388 0.000013371 0.000019519 0.000012714 0.000009324 -0.000044827 -0.000013269 0.000003581 -0.000038428 -0.000021985 -0.000008854 -0.000006450 0.000001331 -0.000001656 -0.000001128 -0.000003432 0.000001636 0.000004120 -0.000008163 -0.000000959 0.000000157 -0.000006513 0.000005992 -0.000000408 -0.000000864 0.000001675 0.000000903 0.000000862 0.000001538 -0.000000881 -0.000005287 -0.000007943 0.000009894 0.000001082 -0.000009466 0.000016490 -0.000000130 -0.000000539 0.000003153 -0.000000447 -0.000002632 -0.000000481 0.000000228 0.000001630 0.000000043 -0.000000161 0.000002599 0.000001969 -0.000009274 0.000005466 -0.000013899 0.000006414 0.000003028 0.000016784 -0.000017058 -0.000003122 -0.000010209 0.000001861 0.000001528 0.000022513 -0.000000365 -0.000004062 0.000000350 -0.000000505 -0.000005876 -0.000001894 -0.000003972 0.000000252 0.000007818 -0.000005176 -0.000015994 0.000002210 0.000001489 0.000009672 0.000004931 0.000005633 0.000004108 0.000011186 0.000024865 0.000006138 0.000001719 -0.000005507 0.000001625 0.000012351 0.000004402 0.000002123 -0.000001225 0.000003998 0.000000112 0.000004900 0.000010554 -0.000001284 0.000003419 158.13509999999997 AuxInfo=1/0/N:13,11,12,10,8,9,7,6,4,2,3,5,1/E:(2,3)(5,6)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s1;s1;s7;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000219170 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H27N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.13509999999997 0 1 AuxInfo=1/0/N:13,11,12,10,8,9,7,6,4,2,3,5,1/E:(2,3)(5,6)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s1;s1;s7;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-859.inp" -scrdir="/scratch/" chk=000219170-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 000219170 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 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000084 0.000020 0.090515 0.027233 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.322657e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 792.8627927265 184 420 184 53 53 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:13,11,12,10,8,9,7,6,4,2,3,5,1/E:(2,3)(5,6)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s1;s1;s7;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.902666 0.000000 2.531902 1.545511 0.000000 5.111112 1.545330 2.579555 0.000000 1.487933 2.569934 1.543762 3.954873 0.000000 6.452024 2.582499 3.963840 1.545413 5.152424 0.000000 7.694063 3.965999 5.162591 2.583037 6.500652 1.545382 0.000000 1.488639 4.560113 3.197008 5.620654 2.473519 6.991813 8.143979 0.000000 1.488099 5.006624 3.809443 6.336636 2.477071 7.575513 8.897703 2.474153 0.000000 9.020886 5.165469 6.510239 3.966572 7.735394 2.582975 1.545897 9.503128 10.152229 0.000000 2.526250 5.797992 4.317008 6.670029 3.808635 8.135163 9.148773 1.541054 3.171966 10.586987 0.000000 2.524847 5.344414 4.275509 6.599267 3.166032 7.776276 9.066089 3.812122 1.541165 10.283816 4.307765 0.000000 10.270987 6.507354 7.739523 5.159975 9.062014 3.961690 2.576941 10.689762 11.462850 1.544117 11.666148 11.577788 0.000000 4.186914 1.110639 2.183565 2.179464 2.797578 2.813711 4.252041 4.629086 5.243192 5.284792 6.004371 5.800877 6.685519 0.000000 4.190364 1.110606 2.182175 2.179218 2.801471 2.805604 4.252277 5.122944 5.035236 5.278548 6.377027 5.103611 6.685416 1.776299 0.000000 2.783887 2.176853 1.108923 2.798416 2.188178 4.245947 5.269956 2.908616 4.233522 6.682448 3.908635 4.946565 7.807610 2.540485 3.094325 0.000000 2.756026 2.190385 1.107192 2.831741 2.163977 4.269499 5.305659 3.617465 3.935887 6.709853 4.437683 4.072090 7.843447 3.104153 2.540676 1.774272 0.000000 5.233423 2.180062 2.802450 1.110031 4.242900 2.180391 2.816157 5.873448 6.426754 4.256229 6.750647 6.485157 5.281978 3.095204 2.538690 3.110499 2.600252 0.000000 5.238878 2.179562 2.811369 1.110302 4.245249 2.180138 2.807818 5.458070 6.597348 4.253272 6.412271 7.052629 5.273673 2.530903 3.094760 2.572701 3.162811 1.775514 0.000000 2.112180 2.795826 2.161080 4.232661 1.106285 5.265634 6.672631 3.391968 2.523995 7.809850 4.625285 2.718639 9.185906 3.133218 2.570011 3.086357 2.482816 4.417852 4.769895 0.000000 2.165787 2.778462 2.188904 4.228013 1.121646 5.246038 6.657826 2.653786 2.953992 7.788012 4.169602 3.900173 9.166964 2.540280 3.092700 2.572706 3.093752 4.767127 4.431302 1.782065 0.000000 6.629136 2.815240 4.252085 2.180040 5.273146 1.110383 2.180036 7.371203 7.593970 2.809235 8.555147 7.610396 4.250158 3.146086 2.581005 4.781005 4.454732 2.532448 3.095627 5.150672 5.423834 0.000000 6.626281 2.806643 4.252425 2.180169 5.266173 1.110416 2.180121 7.038495 7.730170 2.813378 8.286556 8.091153 4.250975 2.580440 3.119461 4.446555 4.801766 3.095810 2.539158 5.445595 5.120230 1.775992 0.000000 7.780650 4.253741 5.284092 2.815170 6.681410 2.180981 1.110369 8.033150 9.085858 2.179705 8.964520 9.403021 2.801614 4.439734 4.786743 5.155597 5.493702 3.146131 2.582907 7.025880 6.786850 3.096267 2.534567 0.000000 7.779010 4.257049 5.279753 2.811283 6.683798 2.181291 1.110337 8.321730 8.966784 2.179646 9.207960 8.989328 2.804258 4.789476 4.453450 5.441826 5.188128 2.587882 3.126644 6.797481 7.016456 2.538479 3.096547 1.775805 0.000000 2.107853 4.017565 2.757088 4.904248 2.522921 6.270341 7.338631 1.105314 3.392820 8.707441 2.161508 4.620279 9.842960 4.026944 4.775687 2.145780 3.329004 5.245183 4.584953 3.601606 2.590799 6.781511 6.279738 7.129648 7.570686 0.000000 2.164787 5.084870 3.913233 6.265075 2.931665 7.519443 8.749900 1.120955 2.667631 10.027465 2.191225 4.182981 11.273403 4.931678 5.605539 3.670280 4.506587 6.657702 6.109138 3.766366 2.709563 7.882903 7.417506 8.637946 9.036957 1.781093 0.000000 2.107597 5.934131 4.622494 7.195904 3.396603 8.503943 9.776112 2.529821 1.105259 11.080440 2.722437 2.161060 12.351471 6.151749 6.060202 4.855228 4.702722 7.260153 7.344632 3.601199 3.800271 8.591261 8.654818 9.887003 9.827455 3.605623 2.631639 0.000000 2.164992 5.158549 4.193496 6.611142 2.677875 7.709435 9.122120 2.925549 1.120878 10.276578 3.876224 2.190765 11.659466 5.188573 5.122723 4.655827 4.544290 6.854213 6.907722 2.616775 2.753803 7.687427 7.724554 9.338468 9.305153 3.773289 2.707381 1.781907 0.000000 9.144934 5.283240 6.686182 4.250862 7.813529 2.810175 2.178124 9.782391 10.162757 1.109317 10.909022 10.155230 2.182041 5.468050 5.160449 7.031066 6.824688 4.441969 4.784304 7.730112 7.907119 2.579469 3.137526 3.093385 2.532050 9.079357 10.300303 11.144105 10.257653 0.000000 9.143813 5.277657 6.687326 4.251637 7.808536 2.807170 2.178145 9.536048 10.264995 1.109316 10.702808 10.520086 2.182158 5.161116 5.447071 6.810340 7.057864 4.787555 4.447280 7.928275 7.700848 3.126129 2.580695 2.534561 3.093347 8.713284 9.949678 11.193934 10.284471 1.774569 0.000000 2.773879 5.677835 4.153346 6.360661 3.973527 7.882254 8.775739 2.180316 3.600499 10.265078 1.103851 4.433469 11.258436 6.062729 6.267395 3.723469 4.032704 6.281418 6.091373 4.752202 4.556611 8.312668 8.167617 8.586022 8.718047 2.503820 3.106789 3.281804 4.486392 10.594527 10.485008 0.000000 2.834460 6.516149 5.026910 7.495809 4.278582 8.948914 10.023487 2.207361 2.934131 11.447802 1.105261 3.971943 12.567027 6.744338 6.958795 4.797496 5.067508 7.528701 7.342572 4.909421 4.669343 9.273631 9.118119 9.911309 10.049342 3.099636 2.575921 2.148501 3.658189 11.699334 11.579188 1.785601 0.000000 3.477321 6.434082 5.027469 7.217840 4.616771 8.657774 9.606065 2.189743 4.140211 11.038255 1.106388 5.370372 12.068173 6.522288 7.125653 4.427599 5.257154 7.379271 6.811379 5.526802 4.793938 9.181692 8.728190 9.305984 9.727088 2.497793 2.514087 3.625741 4.694413 11.450022 11.093265 1.797484 1.784409 0.000000 2.774922 5.590249 4.394272 6.663971 3.593425 7.935087 9.103416 3.984034 2.181006 10.395595 4.159859 1.103915 11.598720 6.199531 5.419393 4.983998 3.942177 6.388326 7.069771 3.289135 4.501355 7.810987 8.371188 9.407751 8.908789 4.745593 4.580348 2.501983 3.106803 10.296693 10.728675 4.035686 3.819747 5.257994 0.000000 2.829132 4.738992 3.925370 6.003111 2.921657 7.050816 8.368805 4.274791 2.206088 9.505307 5.018511 1.105093 10.828667 5.239326 4.312364 4.787757 3.718772 5.886932 6.599831 2.140760 3.676671 6.769551 7.389006 8.808267 8.292775 4.898286 4.664810 3.098346 2.575696 9.295103 9.754411 5.077756 4.861651 6.077943 1.785529 0.000000 3.476373 6.339789 5.340123 7.638611 4.135699 8.755573 10.077839 4.621102 2.190086 11.247702 5.012323 1.106362 12.568957 6.732263 6.021012 6.012783 5.168700 7.537842 8.122108 3.615032 4.725506 8.525647 9.037305 10.450456 10.008288 5.525335 4.813084 2.499663 2.512144 11.066139 11.464257 5.239968 4.474409 6.026640 1.797343 1.784838 0.000000 10.374607 6.722435 7.859854 5.318726 9.229265 4.283281 2.843664 10.644405 11.646943 2.197995 11.562742 11.880697 1.106556 6.839133 7.070694 7.770787 8.012098 5.505596 5.198102 9.480847 9.295528 4.813574 4.471092 2.615196 3.167293 9.727004 11.223726 12.477782 11.864842 3.108300 2.548113 11.152964 12.518148 11.870786 11.877885 11.207550 12.906049 0.000000 10.375135 6.726470 7.858418 5.317670 9.233103 4.284974 2.843294 10.866519 11.555941 2.198018 11.754515 11.556418 1.106571 7.074742 6.850631 7.965636 7.805688 5.205477 5.490496 9.314362 9.467804 4.475526 4.815873 3.162450 2.617634 10.057758 11.537150 12.432358 11.841072 2.548270 3.108413 11.256048 12.629518 12.206335 11.486271 10.807261 12.551114 1.785560 0.000000 11.193931 7.362686 8.670661 6.100370 9.931899 4.782020 3.540805 11.635817 12.343792 2.205304 12.664832 12.440823 1.105721 7.466032 7.462446 8.780407 8.811542 6.270613 6.265112 10.004020 9.981543 4.938275 4.940869 3.818940 3.820590 10.798207 12.172291 13.262411 12.481607 2.530848 2.531290 12.291579 13.555856 13.069023 12.508971 11.647644 13.403226 1.787465 1.787416 0.000000 C12H27N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.13509999999997 AuxInfo=1/0/N:13,11,12,10,8,9,7,6,4,2,3,5,1/E:(2,3)(5,6)/rA:40NCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s6;s1;s1;s7;s8;s9;s10;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8802409 0.1684524 0.1599297 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= 8778 NPrTT= 42549 LenC2= 7439 LenP2D= 23498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.39D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 175 175 175 175 175 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -527.072209421637 -527.200154221862 -0.127944800225 -527.456916398878 -0.256762177017 -527.455743256106 0.001173142773 -527.458565079450 -0.002821823344 -527.458621149781 -0.000056070330 -527.458623960728 -0.000002810947 -527.458646049374 -0.000022088646 -527.458646158958 -0.000000109584 -527.458646158117 0.000000000841 -527.458646166060 -0.000000007944 -527.458646166367 -0.000000000307 -527.458646166389 -0.000000000022 -527.458646166395 -0.000000000006 -527.458646166 14 5.244263358146e+02 -2.808266459919e+03 9.635186852116e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137152. IVT= 122722 IEndB= 122722 NGot= 402653184 MDV= 257681753 LenX= 257681753 LenY= 257647456 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= 17020 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148025964. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 6.94D-15 1.00D-09 XBig12= 1.17D+02 2.53D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 6.94D-15 1.00D-09 XBig12= 6.62D+00 3.67D-01. 120 vectors produced by pass 2 Test12= 6.94D-15 1.00D-09 XBig12= 1.72D-02 1.09D-02. 119 vectors produced by pass 3 Test12= 6.94D-15 1.00D-09 XBig12= 1.68D-06 1.36D-04. 36 vectors produced by pass 4 Test12= 6.94D-15 1.00D-09 XBig12= 4.57D-11 7.27D-07. 3 vectors produced by pass 5 Test12= 6.94D-15 1.00D-09 XBig12= 1.43D-15 5.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 518 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.032 -0.214 131.308 0.630 0.709 117.623 213.156 0.075 209.690 1.110 -1.004 198.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1662.700S 2017-11-28T08:22:16.000+01:00 -13.97506 -9.90962 -9.90959 -9.90654 -9.88418 -9.88320 -9.88203 -9.88164 -9.88140 -9.87952 -9.87612 -9.87547 -9.87544 -0.82330 -0.72374 -0.70185 -0.67749 -0.67064 -0.64248 -0.61009 -0.56796 -0.55068 -0.52861 -0.50780 -0.50529 -0.49207 -0.42530 -0.41730 -0.41390 -0.39953 -0.38898 -0.37655 -0.37319 -0.36897 -0.35908 -0.34465 -0.33710 -0.33328 -0.32174 -0.31658 -0.31205 -0.30459 -0.30050 -0.29735 -0.29158 -0.28284 -0.28024 -0.27633 -0.27305 -0.26806 -0.26694 -0.25430 -0.14988 0.08382 0.08888 0.09142 0.09262 0.09472 0.10812 0.11068 0.11807 0.12478 0.12795 0.13394 0.14310 0.14672 0.15233 0.15506 0.15953 0.16581 0.16830 0.17183 0.17733 0.18194 0.18322 0.18652 0.18931 0.19274 0.19372 0.19813 0.20147 0.20420 0.20960 0.21444 0.21966 0.22458 0.23361 0.23619 0.24186 0.24837 0.25984 0.26502 0.27201 0.27714 0.28193 0.28469 0.30086 0.31126 0.31251 0.31452 0.31898 0.32268 0.32997 0.34469 0.34819 0.35736 0.37278 0.38267 0.39015 0.39367 0.40493 0.41257 0.42563 0.44301 0.45663 0.45948 0.47287 0.47674 0.49224 0.49655 0.50985 0.51839 0.53384 0.54441 0.55777 0.57145 0.59654 0.69830 0.71407 0.79813 0.82361 0.84754 0.88461 0.88656 0.90639 0.91956 0.93044 0.95366 0.96982 0.97494 0.98673 0.98778 0.99656 1.01551 1.02564 1.04652 1.05841 1.06704 1.08412 1.08746 1.09030 1.09840 1.10166 1.11597 1.12399 1.14038 1.15027 1.16578 1.17990 1.18356 1.19450 1.21195 1.23159 1.25532 1.28548 1.31141 1.36354 1.38582 1.44608 1.51882 1.57603 22.48647 22.52649 22.56358 22.56637 22.59876 22.62850 22.64528 22.65450 22.65762 22.67827 22.69420 22.69687 31.56145 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.104915 -0.367177 -0.387763 -0.384237 -0.359030 -0.372230 -0.353442 -0.319828 -0.320129 -0.356479 -0.678946 -0.674874 -0.696524 0.187882 0.188388 0.187841 0.214013 0.195349 0.191536 0.198033 0.181000 0.189669 0.189075 0.187628 0.188381 0.205673 0.183207 0.201505 0.183014 0.194854 0.194566 0.228231 0.206800 0.203960 0.227791 0.208825 0.204237 0.209583 0.209803 0.214734 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N C C C C C C C C C C C C -0.104915 0.009092 0.014091 0.002648 0.020003 0.006513 0.022567 0.069052 0.064390 0.032940 -0.039955 -0.034022 -0.062404 0.00000 3.87210373e-02 -1.94592085e-02 -3.12998890e-01 1.74032214e+02 -2.13540397e-01 1.31308339e+02 6.30041746e-01 7.08725152e-01 1.17622952e+02 -5.4781 -0.0004 0.0003 0.0008 3.5889 15.1168 27.4672 35.7823 39.4199 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.2730 35.6830 39.3655 62.7746 74.0044 80.5989 83.6765 104.5600 129.2255 138.8166 144.2689 177.2304 198.4894 229.9316 231.1091 260.9364 285.8289 303.6037 336.5044 391.9906 434.2522 438.7126 488.9969 508.1330 720.3968 725.7681 739.8067 746.0453 788.1708 796.1264 797.0825 852.8195 887.7878 911.1055 938.9485 973.4334 993.2397 1008.2009 1021.7315 1044.3230 1056.0025 1073.4774 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