Gaussian 09 GINC-KIMIK2019 CBGUSER 000245400 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:13,14,16,17,10,11,5,7,6,9,15,8,12,4,2,3,1/E:(1,2)(3,4)(5,6)/CRV:12.3,13.3,15.1,16.1/rA:42OO1O1NCCCC3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s7;s4;s4;s1s3s9;s10;s11;s1;s15;s15;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6829.inp" -scrdir="/scratch/" chk=000245400.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 000245400 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 15 8 12 8 10 11 6 7 18 19 8 20 21 9 22 23 12 24 25 13 26 27 14 28 29 30 31 32 33 34 35 16 17 36 37 38 39 40 41 42 1.372 1.4807 1.2237 1.21 1.4006 1.4824 1.4901 1.5334 1.531 1.1098 1.1098 1.5171 1.11 1.1091 1.5319 1.1083 1.1104 1.5033 1.112 1.1127 1.5293 1.1133 1.1145 1.5278 1.1194 1.1109 1.0958 1.0969 1.0972 1.096 1.0987 1.0946 1.5194 1.5191 1.113 1.0985 1.0954 1.0977 1.097 1.0955 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 12 8 8 10 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 2 2 4 7 7 7 12 12 24 4 4 4 13 13 26 4 4 4 14 14 28 1 1 3 10 10 10 30 30 31 11 11 11 33 33 34 1 1 1 16 16 17 15 15 15 37 37 38 15 15 15 40 40 41 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 10 11 11 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 4 6 6 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 3 9 9 30 31 32 31 32 32 33 34 35 34 35 35 16 17 36 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 118.5185 123.898 118.9946 117.0131 111.2496 109.4686 109.5342 110.7857 110.7891 104.8136 110.4011 110.0964 110.1229 110.008 110.0444 106.0818 111.0419 110.3966 110.5549 109.7438 109.4973 105.4557 119.3443 123.1798 117.4751 111.0231 111.0688 110.8125 110.2192 108.6295 104.8944 111.9661 109.7197 108.834 110.3671 109.8726 105.8888 111.4903 108.3778 109.172 109.6864 110.8176 107.1694 121.94 108.6142 129.4453 111.1391 111.9905 111.6156 107.5833 107.5244 106.7363 110.817 111.0497 112.422 107.247 107.7762 107.2992 102.5536 107.8925 107.0932 114.1928 112.5354 111.794 111.4193 111.3504 111.2161 107.8748 106.6165 108.1587 111.6627 111.6029 110.8777 107.6846 107.2614 107.5374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 12 12 12 10 10 11 11 8 8 8 11 11 11 8 8 8 10 10 10 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 20 20 21 21 5 5 5 22 22 22 23 23 23 7 7 24 24 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 1 1 1 17 17 17 36 36 36 1 1 1 16 16 16 36 36 36 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 12 12 15 15 15 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 9 16 17 36 2 6 2 6 13 26 27 13 26 27 14 28 29 14 28 29 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 2 4 2 4 2 4 12 24 25 12 24 25 12 24 25 1 3 1 3 1 3 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 1.5268 -178.2352 -159.5944 79.5368 -40.9571 177.2975 -3.0042 0.9398 -179.3619 -82.3002 40.6034 156.0417 94.124 -142.9724 -27.5341 -102.9652 17.852 134.265 80.4279 -158.7549 -42.3419 -179.9408 -58.2866 58.3418 -57.1674 64.4868 -178.8848 57.2361 178.8903 -64.4813 179.6193 -58.4289 57.8717 57.6067 179.5585 -64.1409 -58.282 63.6698 179.9704 -0.4455 179.8688 -122.1519 58.1623 121.3183 -58.3674 -175.3907 61.5953 -54.5799 62.2779 -60.7361 -176.9113 -53.0274 -176.0414 67.7834 -156.4714 23.7901 -32.9693 147.2922 81.4382 -98.3003 -178.6533 60.986 -58.6225 58.8107 -61.55 178.8415 -57.5939 -177.9546 62.4369 178.4133 59.3219 -60.9087 58.3645 -60.7268 179.0425 -59.7643 -178.8556 60.9137 -58.7837 -179.2711 60.0192 57.6463 -62.8411 176.4491 -173.5184 65.9942 -54.7155 52.0209 172.6075 -67.5311 -61.2721 59.3144 179.1758 169.5198 -69.8936 49.9678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 252 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 9251 LenP2D= 28776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.53D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00274 0.00343 0.00350 0.00372 0.00378 0.00445 0.00512 0.00529 0.00592 0.00633 0.00720 0.00820 0.01651 0.02080 0.03511 0.03550 0.03571 0.03792 0.04089 0.04127 0.04197 0.04315 0.04635 0.04797 0.04823 0.05131 0.05302 0.05335 0.05393 0.05416 0.05515 0.05540 0.05579 0.05629 0.05667 0.05675 0.05760 0.05769 0.07750 0.08229 0.08252 0.09328 0.09354 0.09497 0.09595 0.12079 0.12121 0.12628 0.12880 0.12940 0.13235 0.15340 0.15745 0.15850 0.16000 0.16000 0.16001 0.16004 0.16010 0.16013 0.16033 0.16095 0.16100 0.16881 0.19215 0.21778 0.21864 0.21912 0.21958 0.22007 0.22446 0.23973 0.24808 0.25034 0.25291 0.25618 0.27439 0.29096 0.29204 0.29372 0.29570 0.29794 0.30170 0.30598 0.31138 0.31552 0.32011 0.32167 0.32211 0.32309 0.32340 0.32398 0.32471 0.32525 0.32566 0.32612 0.32702 0.32747 0.32811 0.32926 0.33509 0.33729 0.33831 0.33891 0.33949 0.34007 0.34035 0.34127 0.34145 0.34184 0.34204 0.34273 0.34915 0.35404 0.36296 0.45319 0.50627 0.79194 0.97912 RFO step: Lambda=-6.86372636D-08. 1 2 3 0.00187269 0.00000183 0.00000000 0.00000150 0.00000137 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.64142 2.85446 2.40813 2.37070 2.63154 2.79491 2.80464 2.91273 2.91577 2.09212 2.08948 2.90817 2.09421 2.09882 2.91468 2.09484 2.09152 2.87352 2.08796 2.09731 2.92253 2.08407 2.09247 2.91736 2.08456 2.09073 2.08959 2.08711 2.08772 2.08949 2.08439 2.08993 2.89159 2.90125 2.09042 2.08686 2.08850 2.08519 2.08727 2.08929 2.08431 2.04369 2.17378 2.06223 2.04715 1.95429 1.90474 1.90191 1.92278 1.93137 1.84537 1.95611 1.91777 1.90785 1.92446 1.90222 1.85241 1.95303 1.91860 1.92987 1.90595 1.90095 1.85255 2.11024 2.12191 2.05101 1.97259 1.94929 1.91593 1.89960 1.87285 1.84790 1.97670 1.91307 1.88236 1.91780 1.91268 1.85710 1.96292 1.87843 1.88669 1.91017 1.93139 1.89220 2.15253 1.92913 2.20149 1.92861 1.93678 1.93795 1.88996 1.88596 1.88278 1.92690 1.91736 1.94686 1.89027 1.88522 1.89590 1.83666 1.89963 1.86542 1.99101 1.94605 1.91862 1.93172 1.91869 1.93541 1.89217 1.89160 1.89318 1.92923 1.91881 1.93335 1.89094 1.90362 1.88686 0.03833 -3.09434 -2.70501 1.43733 -0.63402 -3.13524 -0.00146 -0.00068 3.13310 -1.67541 0.47307 2.48804 1.47316 -2.66154 -0.64657 -1.54831 0.55695 2.59738 1.58676 -2.59117 -0.55074 3.10496 -1.03213 0.99409 -1.04473 1.10137 3.12759 0.96254 3.10864 -1.14833 -3.12644 -1.00549 1.03429 1.03358 -3.12866 -1.08888 -1.00083 1.12012 -3.12329 -0.14189 3.00758 -2.28420 0.86527 1.97223 -1.16149 -3.05245 1.08170 -0.96239 1.10252 -1.04652 -3.09061 -0.91343 -3.06247 1.17663 -2.76959 0.38124 -0.59327 2.55756 1.39896 -1.73340 -3.10269 1.08374 -1.01018 1.03463 -1.06213 3.12714 -1.00008 -3.09684 1.09243 -3.11664 1.08297 -1.02036 1.07964 -1.00393 -3.10726 -1.00457 -3.08814 1.09172 -1.07341 3.11997 1.02657 1.00750 -1.08231 3.10748 -3.08952 1.10387 -0.98954 1.02913 3.11591 -1.08295 -1.01578 1.07100 -3.12786 3.06678 -1.12962 0.95470 0.00004 -0.00001 0.00005 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00005 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 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-0.00054 -0.00053 -0.00064 -0.00009 -0.00010 -0.00009 0.00009 0.00008 0.00009 -0.00004 -0.00005 -0.00004 -0.00016 -0.00009 -0.00010 -0.00026 -0.00019 -0.00020 -0.00030 -0.00023 -0.00024 -0.00006 -0.00009 -0.00011 -0.00026 -0.00029 -0.00031 -0.00017 -0.00020 -0.00022 -0.00075 -0.00077 -0.00062 -0.00070 -0.00072 -0.00058 -0.00082 -0.00084 -0.00069 0.00015 -0.00007 0.00005 -0.00001 0.00004 -0.00007 -0.00005 -0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00006 -0.00005 0.00001 -0.00002 0.00001 -0.00008 0.00000 0.00001 0.00010 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00004 -0.00001 -0.00002 0.00002 -0.00001 -0.00007 0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00021 0.00021 0.00001 -0.00005 -0.00002 0.00009 -0.00002 0.00001 -0.00001 -0.00005 -0.00008 0.00018 -0.00022 0.00021 -0.00003 0.00002 0.00006 -0.00010 0.00002 -0.00001 0.00001 0.00015 -0.00017 0.00003 0.00001 0.00007 -0.00001 0.00001 -0.00001 -0.00008 0.00005 -0.00021 0.00007 0.00003 0.00005 0.00002 0.00005 0.00000 -0.00002 0.00002 -0.00009 0.00006 -0.00009 -0.00006 0.00015 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00013 0.00013 -0.00002 -0.00007 0.00007 0.00003 0.00010 -0.00018 0.00000 -0.00002 0.00006 0.00004 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00015 0.00004 -0.00001 -0.00003 -0.00001 0.00017 -0.00049 0.00023 -0.00031 -0.00024 -0.00019 -0.00194 -0.00172 0.00042 0.00064 0.00108 0.00100 0.00095 -0.00126 -0.00135 -0.00140 -0.00151 -0.00147 -0.00141 0.00068 0.00072 0.00078 0.00088 0.00051 0.00053 0.00081 0.00044 0.00046 0.00084 0.00046 0.00048 -0.00086 -0.00078 -0.00080 -0.00079 -0.00070 -0.00072 -0.00077 -0.00069 -0.00070 0.00163 0.00141 0.00193 0.00170 0.00196 0.00174 0.00064 0.00056 0.00063 0.00054 0.00046 0.00053 0.00052 0.00044 0.00051 -0.00087 -0.00011 -0.00077 -0.00001 -0.00086 -0.00010 -0.00013 -0.00012 -0.00016 0.00009 0.00010 0.00006 0.00002 0.00003 -0.00001 -0.00018 -0.00010 -0.00020 -0.00022 -0.00013 -0.00024 -0.00025 -0.00016 -0.00027 -0.00012 -0.00012 -0.00010 -0.00029 -0.00029 -0.00028 -0.00020 -0.00020 -0.00018 -0.00129 -0.00140 -0.00117 -0.00127 -0.00138 -0.00115 -0.00137 -0.00148 -0.00125 2.64157 2.85439 2.40818 2.37069 2.63158 2.79483 2.80458 2.91269 2.91577 2.09209 2.08948 2.90814 2.09427 2.09876 2.91469 2.09482 2.09154 2.87344 2.08796 2.09732 2.92263 2.08405 2.09247 2.91733 2.08455 2.09076 2.08956 2.08710 2.08770 2.08950 2.08438 2.08986 2.89160 2.90127 2.09042 2.08682 2.08851 2.08517 2.08725 2.08927 2.08429 2.04368 2.17357 2.06244 2.04716 1.95424 1.90471 1.90200 1.92276 1.93138 1.84536 1.95606 1.91769 1.90802 1.92425 1.90243 1.85238 1.95305 1.91865 1.92977 1.90597 1.90095 1.85256 2.11039 2.12174 2.05103 1.97260 1.94935 1.91592 1.89962 1.87285 1.84781 1.97675 1.91286 1.88243 1.91783 1.91273 1.85712 1.96297 1.87843 1.88667 1.91018 1.93130 1.89226 2.15244 1.92906 2.20164 1.92861 1.93677 1.93797 1.88996 1.88593 1.88281 1.92677 1.91749 1.94684 1.89019 1.88529 1.89593 1.83676 1.89945 1.86542 1.99099 1.94611 1.91866 1.93174 1.91866 1.93540 1.89217 1.89160 1.89318 1.92908 1.91885 1.93334 1.89090 1.90361 1.88704 0.03784 -3.09410 -2.70532 1.43709 -0.63421 -3.13718 -0.00318 -0.00026 3.13374 -1.67433 0.47407 2.48899 1.47190 -2.66289 -0.64797 -1.54982 0.55548 2.59597 1.58744 -2.59044 -0.54996 3.10584 -1.03162 0.99462 -1.04392 1.10181 3.12805 0.96337 3.10910 -1.14785 -3.12730 -1.00627 1.03349 1.03279 -3.12937 -1.08960 -1.00160 1.11943 -3.12399 -0.14025 3.00899 -2.28227 0.86697 1.97419 -1.15975 -3.05182 1.08226 -0.96176 1.10305 -1.04605 -3.09008 -0.91291 -3.06202 1.17714 -2.77046 0.38112 -0.59403 2.55755 1.39811 -1.73350 -3.10282 1.08361 -1.01034 1.03472 -1.06203 3.12720 -1.00006 -3.09681 1.09242 -3.11683 1.08287 -1.02056 1.07943 -1.00406 -3.10749 -1.00481 -3.08830 1.09145 -1.07353 3.11985 1.02646 1.00720 -1.08260 3.10720 -3.08972 1.10366 -0.98972 1.02784 3.11451 -1.08412 -1.01705 1.06962 -3.12901 3.06541 -1.13111 0.95345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000012 0.006151 0.001873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.708177e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 15 8 12 8 10 11 6 7 18 19 8 20 21 9 22 23 12 24 25 13 26 27 14 28 29 30 31 32 33 34 35 16 17 36 37 38 39 40 41 42 1.3978 1.5105 1.2743 1.2545 1.3926 1.479 1.4842 1.5413 1.543 1.1071 1.1057 1.5389 1.1082 1.1106 1.5424 1.1085 1.1068 1.5206 1.1049 1.1099 1.5465 1.1028 1.1073 1.5438 1.1031 1.1064 1.1058 1.1045 1.1048 1.1057 1.103 1.1059 1.5302 1.5353 1.1062 1.1043 1.1052 1.1034 1.1045 1.1056 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 12 8 8 10 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 2 2 4 7 7 7 12 12 24 4 4 4 13 13 26 4 4 4 14 14 28 1 1 3 10 10 10 30 30 31 11 11 11 33 33 34 1 1 1 16 16 17 15 15 15 37 37 38 15 15 15 40 40 41 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 10 11 11 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 4 6 6 12 24 25 24 25 25 13 26 27 26 27 27 14 28 29 28 29 29 3 9 9 30 31 32 31 32 32 33 34 35 34 35 35 16 17 36 17 36 36 37 38 39 38 39 39 40 41 42 41 42 42 117.0948 124.5486 118.1571 117.2932 111.9723 109.1335 108.9715 110.1671 110.6595 105.7318 112.0771 109.8799 109.3115 110.2637 108.989 106.1351 111.9005 109.9275 110.5736 109.2027 108.9166 106.1435 120.9079 121.5766 117.514 113.021 111.6858 109.7747 108.8392 107.3065 105.8766 113.2566 109.6111 107.8512 109.8821 109.5886 106.404 112.4672 107.6264 108.0996 109.4446 110.6607 108.415 123.3307 110.5308 126.1363 110.5013 110.9692 111.0364 108.2867 108.0575 107.8754 110.4033 109.8569 111.5467 108.3043 108.0154 108.6271 105.2331 108.841 106.8809 114.0765 111.5003 109.9288 110.6796 109.9327 110.8909 108.4132 108.3805 108.4709 110.5366 109.9398 110.7728 108.3428 109.0692 108.1093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 12 12 12 10 10 11 11 8 8 8 11 11 11 8 8 8 10 10 10 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 20 20 21 21 5 5 5 22 22 22 23 23 23 7 7 24 24 25 25 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 1 1 1 17 17 17 36 36 36 1 1 1 16 16 16 36 36 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 12 12 15 15 15 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 9 16 17 36 2 6 2 6 13 26 27 13 26 27 14 28 29 14 28 29 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 2 4 2 4 2 4 12 24 25 12 24 25 12 24 25 1 3 1 3 1 3 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 2.1962 -177.2924 -154.9857 82.3531 -36.3268 -179.6358 -0.0838 -0.0389 179.5132 -95.9938 27.1051 142.5543 84.406 -152.495 -37.0458 -88.7117 31.9106 148.8186 90.9148 -148.4629 -31.5549 177.9009 -59.1366 56.9573 -59.8584 63.104 179.1979 55.1492 178.1117 -65.7944 -179.1317 -57.6105 59.2603 59.2196 -179.2592 -62.3884 -57.3433 64.1779 -178.9513 -8.1295 172.3217 -130.8748 49.5763 113.0003 -66.5486 -174.8927 61.9769 -55.141 63.1695 -59.961 -177.0788 -52.3359 -175.4663 67.4159 -158.6857 21.8434 -33.9918 146.5372 80.1546 -99.3163 -177.7708 62.0937 -57.8789 59.28 -60.8556 179.1719 -57.3004 -177.4359 62.5915 -178.5705 62.0494 -58.4622 61.859 -57.5211 -178.0327 -57.5574 -176.9375 62.551 -61.502 178.7611 58.818 57.7253 -62.0117 178.0452 -177.0162 63.2469 -56.6962 58.9647 178.5284 -62.0486 -58.1998 61.364 -179.2131 175.7137 -64.7225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:13,14,16,17,10,11,5,7,6,9,15,8,12,4,2,3,1/E:(1,2)(3,4)(5,6)/CRV:12.3,13.3,15.1,16.1/rA:42OO1O1NCCCC3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s7;s4;s4;s1s3s9;s10;s11;s1;s15;s15;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.421321 0.000000 2.258978 7.132589 0.000000 8.595606 2.266886 7.776905 0.000000 4.840275 2.752454 4.394249 3.802594 0.000000 6.144201 2.414671 5.303622 2.494747 1.533423 0.000000 3.653541 4.274408 2.904125 5.018480 1.531029 2.529271 0.000000 7.339456 1.223651 6.717237 1.400602 2.504936 1.517060 3.868506 0.000000 2.336399 5.134930 2.456667 6.306731 2.524874 3.889232 1.531899 5.029777 0.000000 8.973693 3.642233 7.830997 1.482423 4.450033 2.930342 5.330762 2.544644 6.781944 0.000000 9.825852 2.732890 9.155092 1.490100 4.992867 3.871277 6.341635 2.491058 7.516294 2.534673 0.000000 1.371987 6.561024 1.210011 7.515592 3.857084 5.029466 2.501748 6.325774 1.503254 7.786080 8.812896 0.000000 9.199925 4.363753 7.806487 2.496485 4.881093 3.454914 5.595038 3.310884 7.037923 1.529318 3.391838 7.919993 0.000000 10.516163 3.592935 9.975679 2.494487 5.808361 4.716315 7.125494 3.427657 8.283872 3.248989 1.527769 9.582171 4.446952 0.000000 1.480726 8.861230 2.733050 9.923980 6.223280 7.442080 4.917436 8.713011 3.738302 10.186380 11.202851 2.452506 10.337741 11.894509 0.000000 2.340720 9.563605 4.128406 10.783992 7.063636 8.354973 5.898370 9.531197 4.620645 11.147307 11.996901 3.617333 11.449912 12.563984 1.519356 0.000000 2.425354 9.418614 3.179054 10.521958 6.826990 8.059741 5.564294 9.303502 4.362995 10.793407 11.780060 3.111759 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9.457547 10.622628 9.787994 4.332082 5.066048 2.103651 3.371857 5.089846 4.352998 6.855539 6.303760 2.555332 3.105086 4.395152 3.779732 1.769229 0.000000 9.954267 4.551063 8.626349 2.767742 5.508906 4.164479 6.366831 3.699257 7.736832 2.186058 3.205274 8.692471 1.097180 4.392189 11.129795 12.243506 11.468031 5.530699 6.178228 3.603618 4.540285 6.631459 6.027506 8.276859 7.763623 3.105661 2.548854 3.843027 2.629872 1.768756 1.760752 0.000000 11.443961 4.302077 10.977022 3.446546 6.730415 5.712932 8.104885 4.337956 9.202911 4.215079 2.173791 10.543714 5.268817 1.095981 12.846844 13.483853 13.550107 6.892405 6.541598 6.207232 5.809930 8.188891 8.473541 9.126862 9.306672 4.913385 3.767575 2.508351 2.530248 5.996689 5.943946 5.031500 0.000000 9.959851 3.305120 9.611860 2.759609 5.425129 4.518509 6.743196 3.298300 7.801236 3.679606 2.178743 9.123912 5.021211 1.098668 11.350246 11.912954 12.159574 5.770871 5.090207 5.234667 4.464319 6.721598 7.253583 7.627463 8.027085 4.040031 3.509763 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13237 0.85928 0.94854 0.89469 0.99326 1.20016 1.24437 0.14959 0.37929 0.46266 1.13241 0.85930 0.96603 0.84476 1.31753 1.05934 1.04350 0.44687 0.24442 0.33990 1.13243 0.85924 0.97209 0.83293 1.30510 1.08361 1.02807 0.43446 0.20156 0.36942 1.15923 0.83105 0.81929 0.71109 0.94748 0.99257 1.12673 0.06021 0.15298 0.35506 1.17427 0.81421 0.72179 0.62782 0.84994 0.89747 0.91899 0.03249 0.13306 0.20271 1.17423 0.81411 0.72289 0.64984 0.87245 0.90561 0.91396 0.09865 0.16420 0.20365 1.17426 0.81425 0.72176 0.61814 0.85627 0.89999 0.91193 0.05191 0.13708 0.19055 1.17450 0.81407 0.78892 0.21837 0.88551 0.84890 0.77103 0.03846 0.07331 0.14411 1.17422 0.81415 0.72382 0.65240 0.86437 0.90725 0.92354 0.08334 0.17009 0.22014 1.17432 0.81429 0.73347 0.63225 0.95350 0.79110 0.88611 0.17226 0.05284 0.13550 1.17432 0.81429 0.73219 0.62937 0.80915 0.90725 0.91094 0.08895 0.15025 0.13890 1.17457 0.81388 0.80583 0.22479 0.87617 0.86524 0.73171 0.03160 0.07869 0.15986 1.17423 0.81436 0.72830 0.66683 0.92943 0.89115 0.90168 0.23543 0.15372 0.17395 1.17423 0.81436 0.72870 0.66344 0.92055 0.91170 0.88914 0.21471 0.19644 0.15528 1.17448 0.81410 0.75221 0.52038 0.70178 0.91195 0.92481 0.01151 0.06117 0.08540 1.17421 0.81429 0.72780 0.68237 0.91442 0.88833 0.92737 0.19366 0.15725 0.22318 1.17420 0.81433 0.72772 0.67625 0.92505 0.93293 0.87700 0.21437 0.22815 0.13956 0.51050 0.27355 0.51083 0.27036 0.51070 0.26433 0.50975 0.26480 0.51359 0.28433 0.51064 0.27132 0.50541 0.24629 0.50478 0.25332 0.51390 0.26849 0.51198 0.27354 0.50132 0.24013 0.51476 0.28247 0.51299 0.26685 0.51510 0.25862 0.51270 0.26201 0.51294 0.26742 0.51126 0.24589 0.51611 0.27758 0.51111 0.26178 0.51054 0.26199 0.51245 0.27925 0.51193 0.25582 0.51062 0.26430 0.51204 0.27013 0.51039 0.23385 -0.7834 1.5490 -1.4153 2.2397 -79.8330 -113.1356 -103.9487 -13.6998 4.7663 2.6406 19.1394 -14.1632 -4.9762 -13.6998 4.7663 2.6406 23.8096 -16.2239 -8.8623 -12.1571 10.6207 -16.6963 10.8347 -2.5074 -8.2481 -1.9935 -10399.8790 -957.4873 -367.4316 -29.1160 -106.3395 -53.7096 -10.6360 -80.1549 -21.6388 -2185.4074 -2026.1381 -219.4599 -2.7210 -4.9793 -10.5116 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:13,14,16,17,10,11,5,7,6,9,15,8,12,4,2,3,1/E:(1,2)(3,4)(5,6)/CRV:12.3,13.3,15.1,16.1/rA:42OO1O1NCCCC3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s7;s4;s4;s1s3s9;s10;s11;s1;s15;s15;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.553887 0.000000 2.335516 7.241387 0.000000 8.730922 2.320809 7.825027 0.000000 4.941243 2.812091 4.431107 3.832527 0.000000 6.260937 2.458873 5.351307 2.507500 1.541350 0.000000 3.744826 4.343010 2.927753 5.058683 1.542959 2.556591 0.000000 7.487251 1.274327 6.800989 1.392552 2.554831 1.538937 3.928593 0.000000 2.399344 5.218842 2.477080 6.366002 2.556365 3.929970 1.542383 5.110661 0.000000 9.103771 3.697486 7.855508 1.479002 4.469298 2.945891 5.362059 2.542174 6.826295 0.000000 9.953035 2.755890 9.205178 1.484151 5.017974 3.874072 6.376359 2.468293 7.573501 2.530457 0.000000 1.397777 6.675471 1.254519 7.607113 3.918833 5.109876 2.554516 6.438863 1.520601 7.866817 8.899977 0.000000 9.556548 4.552267 8.095570 2.526960 5.100038 3.702663 5.870975 3.459128 7.306539 1.546536 3.326724 8.247230 0.000000 10.541884 3.403689 9.951464 2.517385 5.740757 4.650085 7.076142 3.305089 8.238319 3.376067 1.543799 9.575970 4.506525 0.000000 1.510514 9.013980 2.791256 10.064264 6.333478 7.565506 5.012013 8.871029 3.810667 10.314991 11.338723 2.481679 10.695047 11.942156 0.000000 2.416122 9.793933 4.190452 11.012766 7.258947 8.546962 6.052841 9.770275 4.770031 11.356158 12.226634 3.681900 11.873359 12.692060 1.530165 0.000000 2.477211 9.604546 3.297990 10.658408 6.946222 8.197178 5.679276 9.476431 4.460489 10.906582 11.917668 3.188064 11.092893 12.675909 1.535277 2.572011 0.000000 5.155860 2.799472 4.747638 4.063437 1.107100 2.172570 2.187289 2.791640 2.802772 4.831790 5.098893 4.192624 5.220091 6.010145 6.556491 7.531013 6.951394 0.000000 5.026687 2.632348 4.967360 4.103700 1.105707 2.169438 2.192522 2.751262 2.795072 4.945053 5.108299 4.242447 5.798525 5.580237 6.487171 7.203667 7.239338 1.764105 0.000000 6.502947 3.231869 5.244419 2.743300 2.183023 1.108209 2.798415 2.185817 4.235895 2.760436 4.169037 5.229613 3.078367 5.170304 7.701367 8.829592 8.189319 2.529264 3.089581 0.000000 6.370812 3.124933 5.406553 2.840068 2.177511 1.110646 2.773171 2.171215 4.206652 2.977765 4.221862 5.237162 4.000457 4.702923 7.608373 8.519150 8.404287 3.089470 2.537237 1.773630 0.000000 3.947407 4.745995 3.054433 5.224588 2.185298 2.787616 1.108543 4.211323 2.175444 5.373938 6.584616 2.826704 6.058487 7.101292 5.097751 6.032676 5.993850 3.103768 2.560749 3.123888 2.542234 0.000000 4.093434 4.847491 2.675717 5.211404 2.192242 2.809954 1.106787 4.252013 2.170431 5.294311 6.592598 2.737414 5.530979 7.459553 5.169949 6.403916 5.623904 2.551110 3.111199 2.596013 3.118091 1.770910 0.000000 2.478444 5.207102 3.276803 6.599659 2.846764 4.269780 2.204359 5.282501 1.104902 7.199946 7.708897 2.148976 7.864199 8.197951 3.968723 4.590113 4.832308 3.197388 2.635969 4.813951 4.439714 2.536623 3.102777 0.000000 2.800370 5.185046 3.034448 6.501732 2.765520 4.213064 2.183805 5.219533 1.109851 7.074821 7.615900 2.132623 7.406310 8.410523 4.171447 5.162024 4.478584 2.552458 3.075393 4.434614 4.739644 3.095204 2.555463 1.767347 0.000000 8.393418 3.940859 7.062326 2.120994 4.053497 2.530304 4.701181 2.690182 6.217961 1.102843 3.413038 7.142098 2.183605 4.054247 9.542012 10.575792 10.206856 4.617798 4.567872 2.339560 2.248058 4.551910 4.629764 6.605835 6.608220 0.000000 10.029437 4.367633 8.800436 2.101803 5.414780 3.891965 6.310560 3.338926 7.779638 1.107286 2.622269 8.814527 2.183142 3.064682 11.235550 12.227336 11.895501 5.838775 5.765663 3.822987 3.733749 6.207365 6.300170 8.079287 8.084656 1.769768 0.000000 9.821189 2.379386 9.249902 2.100245 4.937556 4.066457 6.401605 2.558990 7.440812 3.379349 1.103100 8.840597 3.964824 2.175767 11.248978 12.111863 11.753182 4.812844 4.966545 4.416654 4.626781 6.762602 6.661314 7.543523 7.342105 4.205473 3.664398 0.000000 10.750141 3.743779 9.832425 2.108792 5.818899 4.577454 7.102411 3.316281 8.361171 2.599629 1.106368 9.630082 2.981098 2.193776 12.097391 13.061356 12.609476 5.841356 6.044917 4.637462 4.930569 7.326001 7.175736 8.594163 8.371636 3.657741 2.508216 1.792189 0.000000 10.047048 5.570661 8.400248 3.474340 5.855293 4.440710 6.422204 4.412899 7.901567 2.193706 4.261779 8.696849 1.105765 5.277229 11.088646 12.305131 11.489351 6.064713 6.598597 3.723458 4.552640 6.496261 5.979351 8.512039 8.079321 2.526211 2.511333 4.998156 3.818990 0.000000 8.797308 4.396605 7.305575 2.824490 4.528554 3.318282 5.208944 3.340250 6.578013 2.198661 3.810300 7.477438 1.104451 5.127887 9.911258 11.144501 10.206526 4.516015 5.363509 2.482379 3.827680 5.544452 4.751371 7.232187 6.588452 2.542667 3.106681 4.210352 3.636381 1.791347 0.000000 10.374594 4.764466 9.006992 2.793894 5.775931 4.443237 6.701232 3.868991 8.072147 2.199755 3.094012 9.094549 1.104774 4.366647 11.558316 12.728932 11.901977 5.751201 6.408919 3.914502 4.855455 6.975236 6.396760 8.598988 8.067065 3.106661 2.552910 3.638060 2.442808 1.789016 1.785888 0.000000 11.509134 4.171994 10.985901 3.468298 6.704020 5.677363 8.091332 4.258285 9.200171 4.303307 2.190004 10.574688 5.256700 1.105709 12.932709 13.658656 13.641006 6.878043 6.503992 6.171513 5.792412 8.162029 8.477387 9.130413 9.308057 5.077833 3.901097 2.532395 2.524947 6.014527 5.914989 4.917065 0.000000 9.927601 2.956542 9.545720 2.793183 5.294756 4.414110 6.645590 3.115572 7.690898 3.857227 2.181000 9.061525 5.126149 1.103013 11.351650 12.001137 12.151215 5.625271 4.942850 5.140811 4.421656 6.641309 7.177145 7.523018 7.897445 4.317687 3.721491 2.494718 3.102172 5.942413 5.598802 5.134404 1.790336 0.000000 10.816377 4.129696 10.081910 2.792720 6.103042 4.864136 7.294510 3.749183 8.558429 3.180576 2.204657 9.804015 4.421606 1.105943 12.160189 12.920987 12.957942 6.520438 5.996323 5.317340 4.693679 7.172563 7.635233 8.544389 8.847662 3.751064 2.562720 3.106152 2.573951 4.996948 5.195345 4.400712 1.789439 1.794162 0.000000 2.115598 9.175907 2.442069 9.991651 6.417015 7.486669 4.970044 8.886165 4.043644 10.090580 11.334682 2.576703 10.461290 11.923521 1.106202 2.192222 2.176813 6.766820 6.655543 7.550294 7.411956 4.879632 5.019642 4.315676 4.589388 9.242504 10.976227 11.349927 12.051120 10.753739 9.714031 11.386656 12.953822 11.382080 12.044507 0.000000 2.668949 9.779997 4.776462 11.194190 7.388595 8.779293 6.337813 9.893385 4.915287 11.667200 12.329224 4.057480 12.187733 12.800623 2.180458 1.104320 2.823141 7.542915 7.253017 9.118075 8.851451 6.454696 6.759630 4.626197 5.122199 10.960835 12.559489 12.118915 13.194324 12.702423 11.436783 12.980712 13.719601 12.071074 13.116808 3.107876 0.000000 3.396911 10.856738 4.861649 12.004441 8.273926 9.520394 7.003389 10.788451 5.774445 12.280284 13.249463 4.565155 12.757914 13.724554 2.171612 1.105186 2.845137 8.550024 8.263303 9.746996 9.461609 6.942342 7.265909 5.663701 6.157345 11.466581 13.148087 13.159333 14.062896 13.135525 12.016943 13.638758 14.705482 13.048613 13.920625 2.554040 1.792200 0.000000 2.648749 9.539552 4.370344 10.734317 7.080560 8.307598 5.912874 9.509880 4.744720 11.076805 11.935369 3.801959 11.721800 12.278251 2.182462 1.103437 3.523950 7.491594 6.914621 8.686559 8.160059 5.722686 6.394682 4.392042 5.320917 10.261622 11.883009 11.874885 12.806608 12.146537 11.075709 12.599584 13.249979 11.545718 12.457666 2.526154 1.790412 1.792135 0.000000 2.720234 9.577713 3.993219 10.829779 7.066655 8.423562 5.966520 9.588576 4.601163 11.212432 12.007693 3.598776 11.403956 12.775795 2.183312 2.825924 1.104538 6.942940 7.281073 8.477822 8.730766 6.410528 6.001682 4.864257 4.408524 10.589728 12.221581 11.744016 12.728869 11.888729 10.496569 12.144781 13.693101 12.215086 13.145671 3.096098 2.627617 3.203241 3.827134 0.000000 3.443129 10.682056 4.092394 11.671914 7.993560 9.199832 6.674757 10.516410 5.514024 11.855066 12.957620 4.165111 12.012175 13.712653 2.176505 2.841544 1.105603 8.026641 8.297937 9.153304 9.359266 6.912223 6.566612 5.870360 5.575479 11.119899 12.833735 12.820164 13.632106 12.351047 11.123774 12.845419 14.691759 13.195129 13.960515 2.545563 3.191266 2.668240 3.851331 1.791920 0.000000 2.748426 9.219130 2.787564 10.118499 6.537180 7.694789 5.254411 9.001449 4.213510 10.288762 11.403275 2.956022 10.351984 12.258637 2.185121 3.521716 1.102967 6.485957 6.987391 7.556483 7.960546 5.656077 5.005744 4.821480 4.155909 9.611917 11.303042 11.259233 12.024205 10.711946 9.427405 11.154041 13.228636 11.817561 12.529417 2.492333 3.829032 3.847034 4.352016 1.797938 1.788009 0.000000 1.2701940 0.1089364 0.1037089 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= 208 208 208 208 208 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 9159 LenP2D= 28465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.59D-03 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= 206 208 208 208 208 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -789.295745897490 -789.280552926386 0.015192971105 -789.616570888050 -0.336017961664 -789.505592097986 0.110978790065 -789.754620912295 -0.249028814310 -789.794003642362 -0.039382730067 -789.794672051779 -0.000668409417 -789.794762873689 -0.000090821910 -789.794784567849 -0.000021694161 -789.794788865362 -0.000004297513 -789.794943119288 -0.000154253926 -789.794943203310 -0.000000084022 -789.794943287657 -0.000000084347 -789.794943359478 -0.000000071821 -789.794943376230 -0.000000016752 -789.794943376626 -0.000000000395 -789.794943376655 -0.000000000030 -789.794943377 17 7.864943466886e+02 -4.244977744883e+03 1.467376000578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 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. -3.08211345e-01 6.09434574e-01 -5.56807332e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003506779 -0.019824229 0.000098848 0.010249295 -0.061064460 0.033578963 -0.003228032 0.068295863 -0.007238231 -0.006290667 0.005060889 -0.002386574 -0.000700170 -0.002043795 0.000160327 0.004334437 0.003303882 -0.001105219 -0.002102551 0.002726493 0.002856763 -0.021709658 0.048205833 -0.027451996 -0.008304835 -0.003784166 0.000047251 0.001858036 -0.005213000 -0.005595703 0.006060949 -0.001452378 0.009444443 -0.001796657 -0.053855603 0.007341576 -0.001255426 0.005451686 0.002983903 -0.000552484 -0.005620301 -0.002455643 0.000997755 -0.002094881 -0.004139047 0.005391487 -0.003177670 -0.004761685 0.001009403 0.009167966 0.006104798 0.000163088 0.001620622 -0.001670330 -0.000074339 0.002231150 -0.000238727 0.000898594 -0.001606341 -0.001103527 0.000412260 -0.000182941 0.000016326 0.000200216 -0.001084390 -0.000384820 0.000298653 -0.002049176 0.000112668 0.001925478 0.005086379 0.000889504 -0.000263183 0.002547971 -0.001693453 -0.003110292 -0.000313381 0.003514890 0.004444530 -0.001568872 0.003067320 0.000520104 0.007665455 -0.007750998 0.001620394 0.000208293 -0.001670219 -0.000957669 0.005990338 -0.003523647 0.004285888 -0.000176513 0.001033824 -0.004604085 -0.001732311 0.002647453 -0.005932708 -0.002414906 0.002199230 0.003548075 -0.002071148 0.000160628 -0.002306512 0.005583945 -0.004628150 0.003470384 -0.001901859 0.003465741 -0.000507986 -0.000921008 0.004787174 0.005987982 0.002553658 -0.001369813 -0.002095428 0.000358644 -0.004088169 -0.000153310 -0.006128436 0.001148576 0.006159647 0.001677122 -0.002077671 -0.001397442 0.002545574 -0.000326583 0.068295863 0.011937050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -789.807518743754 -789.807621793373 -0.000103049620 -789.807620946750 0.000000846624 -789.807855647874 -0.000234701124 -789.807853720140 0.000001927734 -789.807856118239 -0.000002398099 -789.807856122347 -0.000000004108 -789.807856132194 -0.000000009848 -789.807856132403 -0.000000000209 -789.807856132537 -0.000000000135 -789.807856132547 -0.000000000010 -789.807856133 11 7.858211966431e+02 -4.214556388157e+03 1.452599847866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794449 -18.752264 -18.717188 -14.022629 -10.020276 -9.986192 -9.958949 -9.942113 -9.926420 -9.906250 -9.902942 -9.897567 -9.891781 -9.890306 -9.888232 -9.886968 -9.883971 -0.995703 -0.931298 -0.919595 -0.844987 -0.733551 -0.718349 -0.700731 -0.686742 -0.665197 -0.626208 -0.612906 -0.582955 -0.571934 -0.544649 -0.518074 -0.488359 -0.476055 -0.447251 -0.439425 -0.435290 -0.425815 -0.411677 -0.405036 -0.396145 -0.391137 -0.386107 -0.380516 -0.372891 -0.358036 -0.353297 -0.351200 -0.347181 -0.343833 -0.337891 -0.330078 -0.325787 -0.318428 -0.316952 -0.313172 -0.308138 -0.302354 -0.295704 -0.290724 -0.289843 -0.281492 -0.278012 -0.248070 -0.219316 -0.195865 -0.188508 -0.037698 -0.011800 0.062043 0.070997 0.081982 0.085677 0.089361 0.096158 0.102604 0.106376 0.109258 0.113175 0.117550 0.123028 0.125925 0.138279 0.145378 0.147542 0.150091 0.154336 0.155921 0.162544 0.167913 0.172115 0.173763 0.177887 0.179575 0.185762 0.187509 0.189253 0.191803 0.202402 0.205381 0.207746 0.209687 0.214944 0.220602 0.226529 0.238848 0.243760 0.248845 0.258819 0.262985 0.267297 0.274327 0.281230 0.283269 0.286744 0.291668 0.293943 0.296439 0.308637 0.313008 0.327778 0.329634 0.335714 0.338345 0.339401 0.360371 0.365101 0.379940 0.380861 0.391627 0.400824 0.418485 0.421654 0.423690 0.436832 0.451747 0.457615 0.462864 0.479082 0.487568 0.500051 0.505365 0.517898 0.521111 0.528781 0.549522 0.562330 0.583385 0.626604 0.662578 0.676887 0.709586 0.710890 0.753895 0.794304 0.809667 0.823600 0.828437 0.848389 0.853179 0.870223 0.884650 0.891717 0.910761 0.912929 0.929421 0.950845 0.954203 0.956294 0.970890 0.980751 0.988861 0.999903 1.010846 1.032469 1.041732 1.057424 1.061353 1.077227 1.084809 1.089514 1.098824 1.108454 1.118591 1.122333 1.130095 1.148635 1.164089 1.175418 1.193997 1.207358 1.221971 1.251021 1.253547 1.271014 1.291431 1.386977 1.431041 1.451541 1.540536 1.672495 1.710281 1.749326 22.396766 22.465930 22.482405 22.507369 22.533088 22.559821 22.612394 22.624949 22.626616 22.631526 22.645029 22.680131 22.693399 31.524782 41.522071 41.554440 41.577929 29.115628 29.117147 29.117749 22.046337 15.957213 15.958204 15.960874 15.959140 15.959017 15.955757 15.956062 15.957289 15.958038 15.956211 15.956339 15.957658 15.957304 2.479775 2.397846 2.802091 2.068028 1.423470 1.471390 1.419446 1.532806 1.496151 1.367211 1.537964 1.452798 1.524118 1.599462 1.308920 1.521847 1.390959 1.224839 1.392545 1.118325 1.131195 1.217090 1.409887 1.293689 1.335822 1.275745 1.217293 1.278045 1.329291 1.183166 1.304394 1.395528 1.154371 1.255746 1.334602 1.302782 1.474302 1.291041 1.218119 1.423929 1.336158 1.466937 1.374358 1.432568 1.897116 1.123079 2.311582 2.412798 2.023833 2.330177 2.258953 2.095517 2.217448 1.174094 1.106988 1.057092 1.114889 1.424181 1.229909 1.283579 1.250249 1.107850 1.137476 1.105662 1.067706 1.233772 1.123337 1.410630 1.176613 1.193757 1.088274 0.995330 1.136826 1.302803 1.248003 1.060488 1.135445 1.151137 1.148402 1.138924 1.476772 1.546984 1.351104 1.413315 1.303511 1.443794 1.357603 1.315518 1.473067 1.576627 1.261584 1.314200 1.632893 1.469849 1.721331 1.649697 1.488380 1.459418 1.466538 1.631804 1.461035 1.421191 1.671399 1.486281 1.107584 1.666742 2.169752 1.649264 1.649957 1.640624 1.861186 1.869582 2.364638 2.412385 1.966398 2.724384 1.846253 2.138437 2.125300 2.147409 2.554521 2.232543 1.926641 2.701757 1.918720 2.440599 2.704911 2.246559 2.233625 1.937534 2.133298 1.926776 2.345069 2.309539 2.473149 2.365724 2.539220 2.329671 2.613365 2.771902 2.559882 2.850194 2.887522 2.916450 2.942226 2.930035 2.914407 2.748127 2.735909 2.860439 2.993611 3.057938 2.902549 3.011074 2.829919 2.948684 2.838746 2.665667 2.756612 2.596476 2.608541 2.633049 2.596731 2.613318 2.621005 2.654225 2.597742 2.653920 2.618084 2.649135 2.735452 2.683649 2.750989 2.831495 2.698331 2.818601 2.683166 2.766594 2.864917 2.867740 2.893513 3.472402 3.209379 5.073176 5.174793 5.300623 57.407148 57.405252 57.414100 57.408378 57.409184 57.412023 57.382492 57.379103 57.391621 57.396440 57.383413 57.379622 57.378180 80.072564 105.849726 105.841362 105.844650 7.858211966431D+02 PT2543.300S Thu Feb 1 14:33:47 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.264209 -0.254043 -0.218925 -0.155684 -0.372737 -0.519593 -0.376127 0.242828 -0.533323 -0.345650 -0.355618 0.237665 -0.669061 -0.668552 0.042208 -0.702874 -0.709557 0.215957 0.218810 0.224972 0.225459 0.202078 0.218040 0.248300 0.241897 0.217609 0.214478 0.258549 0.202768 0.220161 0.226280 0.225291 0.219645 0.242854 0.206314 0.227104 0.227467 0.208301 0.232249 0.225079 0.217832 0.255757 0.00000 -9.98619 -9.95895 -9.94211 -9.92642 -9.90625 -9.90294 -9.89757 -9.89178 -9.89031 -9.88823 -9.88697 -9.88397 -0.99570 -0.93130 -0.91959 -0.84499 -0.73355 -0.71835 -0.70073 -0.68674 -0.66520 -0.62621 -0.61291 -0.58295 -0.57193 -0.54465 -0.51807 -0.48836 -0.47605 -0.44725 -0.43943 -0.43529 -0.42581 -0.41168 -0.40504 -0.39615 -0.39114 -0.38611 -0.38052 -0.37289 -0.35804 -0.35330 -0.35120 -0.34718 -0.34383 -0.33789 -0.33008 -0.32579 -0.31843 -0.31695 -0.31317 -0.30814 -0.30235 -0.29570 -0.29072 -0.28984 -0.28149 -0.27801 -0.24807 -0.21932 -0.19587 -0.18851 -0.03770 -0.01180 0.06204 0.07100 0.08198 0.08568 0.08936 0.09616 0.10260 0.10638 0.10926 0.11317 0.11755 0.12303 0.12592 0.13828 0.14538 0.14754 0.15009 0.15434 0.15592 0.16254 0.16791 0.17212 0.17376 0.17789 0.17958 0.18576 0.18751 0.18925 0.19180 0.20240 0.20538 0.20775 0.20969 0.21494 0.22060 0.22653 0.23885 0.24376 0.24884 0.25882 0.26299 0.26730 0.27433 0.28123 0.28327 0.28674 0.29167 0.29394 0.29644 0.30864 0.31301 0.32778 0.32963 0.33571 0.33834 0.33940 0.36037 0.36510 0.37994 0.38086 0.39163 0.40082 0.41848 0.42165 0.42369 0.43683 0.45175 0.45761 0.46286 0.47908 0.48757 0.50005 0.50537 0.51790 0.52111 0.52878 0.54952 0.56233 0.58339 0.62660 0.66258 0.67689 0.70959 0.71089 0.75390 0.79430 0.80967 0.82360 0.82844 0.84839 0.85318 0.87022 0.88465 0.89172 0.91076 0.91293 0.92942 0.95085 0.95420 0.95629 0.97089 0.98075 0.98886 0.99990 1.01085 1.03247 1.04173 1.05742 1.06135 1.07723 1.08481 1.08951 1.09882 1.10845 1.11859 1.12233 1.13010 1.14863 1.16409 1.17542 1.19400 1.20736 1.22197 1.25102 1.25355 1.27101 1.29143 1.38698 1.43104 1.45154 1.54054 1.67249 1.71028 1.74933 22.39677 22.46593 22.48241 22.50737 22.53309 22.55982 22.61239 22.62495 22.62662 22.63153 22.64503 22.68013 22.69340 31.52478 41.52207 41.55444 41.57793 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 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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 41 H 1S 2S 42 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 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0.90885 0.98018 1.18240 1.24431 0.16607 0.38461 0.46686 1.13251 0.85922 0.96928 0.86858 1.31471 1.02981 1.03527 0.45861 0.25349 0.36816 1.13253 0.85917 0.97514 0.85625 1.30616 1.05082 1.02137 0.45024 0.22029 0.37937 1.15922 0.83105 0.82038 0.70360 0.95352 0.98402 1.13348 0.05543 0.12770 0.36523 1.17428 0.81422 0.72255 0.62724 0.84267 0.90381 0.91536 0.03137 0.14234 0.19492 1.17426 0.81413 0.72245 0.65778 0.86427 0.90314 0.91048 0.10661 0.17412 0.20120 1.17428 0.81426 0.72234 0.62113 0.84747 0.90226 0.91097 0.05071 0.14088 0.18200 1.17457 0.81411 0.78714 0.25223 0.87698 0.83955 0.75316 0.04474 0.05648 0.15918 1.17424 0.81416 0.72484 0.65496 0.85372 0.91060 0.92257 0.07864 0.17535 0.21301 1.17432 0.81430 0.73353 0.64005 0.96163 0.78470 0.88727 0.18583 0.05488 0.14140 1.17432 0.81428 0.73489 0.62276 0.80668 0.90439 0.92003 0.09284 0.12430 0.15274 1.17469 0.81390 0.80633 0.26060 0.86128 0.84402 0.71543 0.03848 0.06825 0.17150 1.17426 0.81438 0.72736 0.67301 0.92461 0.88510 0.89444 0.23035 0.15427 0.16980 1.17426 0.81438 0.72697 0.67612 0.92023 0.90228 0.88273 0.21875 0.18801 0.16004 1.17451 0.81409 0.75088 0.53297 0.69573 0.90336 0.92210 0.01275 0.06804 0.08631 1.17423 0.81432 0.72660 0.68982 0.90373 0.89037 0.92311 0.18178 0.16070 0.22105 1.17424 0.81435 0.72727 0.68272 0.91891 0.92539 0.87304 0.20857 0.21953 0.14080 0.51204 0.27889 0.51134 0.26372 0.51183 0.26095 0.50898 0.26463 0.51314 0.28826 0.51163 0.26940 0.50816 0.24383 0.50569 0.25432 0.51789 0.24434 0.51495 0.26472 0.50896 0.23286 0.51689 0.28344 0.50883 0.27329 0.51025 0.26591 0.51026 0.27064 0.50923 0.27569 0.50873 0.23806 0.51094 0.28649 0.51319 0.25630 0.50848 0.26779 0.50804 0.28504 0.50934 0.25910 0.50825 0.27196 0.50800 0.28010 0.50906 0.23887 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.276749 -0.289628 -0.251352 -0.133637 -0.368739 -0.528440 -0.366291 0.241871 -0.522084 -0.377919 -0.347240 0.245520 -0.647576 -0.663764 0.039247 -0.685716 -0.684823 0.209070 0.224934 0.227217 0.226389 0.198600 0.218972 0.248002 0.239988 0.237769 0.220335 0.258182 0.199672 0.217884 0.223840 0.219106 0.215080 0.253216 0.202574 0.230513 0.223728 0.206919 0.231560 0.219793 0.211901 0.252074 0.00000 -2.82997006e-01 7.66300738e-01 -4.79817239e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7193 1.9477 -1.2196 2.4080 -76.6683 -113.7417 -104.0538 -15.3408 4.7754 2.8692 21.4863 -15.5871 -5.8992 -15.3408 4.7754 2.8692 38.1685 -8.3524 -4.9907 -10.3224 19.6383 -15.6878 9.7713 -2.3602 -6.2864 0.4870 -10539.9777 -996.0033 -358.9218 -0.8991 -104.8815 -9.2972 -18.0267 -66.0321 -29.3713 -2262.0883 -2091.5790 -226.1388 -3.9990 5.1964 7.0673 0 -789.8078561 8.33E-9 2.149E-5 15.9745526,-11.5886287,-4.3859239,-11.4054727,3.5504246,2.133204 C01 [X(C13H25N1O3)] -0.282997 0.7663007 -0.4798172 @ 0.000051241 0.000006586 0.000037159 0.000033363 -0.000033467 0.000038170 0.000021403 -0.000031318 0.000034336 -0.000014390 -0.000039593 -0.000052492 -0.000015873 -0.000000281 0.000012131 0.000008136 -0.000044393 -0.000024616 0.000001438 -0.000000767 -0.000007327 -0.000014726 0.000075322 -0.000052164 0.000042069 0.000020046 0.000010465 -0.000006974 -0.000015759 0.000022715 -0.000000791 0.000018257 0.000019812 -0.000099419 0.000042613 -0.000076293 -0.000008616 0.000030993 0.000028600 0.000009206 0.000011087 -0.000032178 0.000002769 -0.000019999 -0.000025517 -0.000001732 -0.000006954 0.000009637 0.000002343 0.000012380 0.000017545 0.000002021 -0.000007547 -0.000009337 0.000003461 0.000001489 -0.000002044 -0.000002741 0.000012981 0.000013667 -0.000004008 0.000015701 0.000015121 0.000001271 -0.000000093 0.000007456 -0.000006362 0.000003554 0.000001227 0.000003468 0.000000377 0.000001873 -0.000007079 -0.000021062 0.000002192 0.000008358 -0.000012769 0.000017570 0.000000169 0.000003351 -0.000008848 -0.000002013 -0.000007701 -0.000004558 -0.000002219 0.000005210 -0.000013234 -0.000002893 -0.000011554 0.000015952 -0.000002402 -0.000009056 -0.000001528 0.000007913 0.000003859 -0.000002548 0.000003448 -0.000006578 0.000004310 -0.000012546 -0.000000609 -0.000005055 0.000010896 -0.000002329 0.000021504 -0.000010648 0.000003729 0.000005899 0.000002294 0.000014505 -0.000016497 0.000004190 0.000003643 -0.000004885 0.000004292 0.000007213 0.000007227 -0.000008809 0.000004617 -0.000012205 0.000001779 -0.000015790 0.000009331 -0.000001287 -0.000009893 -0.000002572 218.1439999999999 AuxInfo=1/0/N:13,14,16,17,10,11,5,7,6,9,15,8,12,4,2,3,1/E:(1,2)(3,4)(5,6)/CRV:12.3,13.3,15.1,16.1/rA:42OO1O1NCCCC3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s7;s4;s4;s1s3s9;s10;s11;s1;s15;s15;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000245400 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:13,14,16,17,10,11,5,7,6,9,15,8,12,4,2,3,1/E:(1,2)(3,4)(5,6)/CRV:12.3,13.3,15.1,16.1/rA:42OO1O1NCCCC3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s7;s4;s4;s1s3s9;s10;s11;s1;s15;s15;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7541.inp" -scrdir="/scratch/" chk=000245400-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 000245400 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000131 0.000037 0.082783 0.026656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.038422e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1186.3274754567 220 508 220 67 67 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:13,14,16,17,10,11,5,7,6,9,15,8,12,4,2,3,1/E:(1,2)(3,4)(5,6)/CRV:12.3,13.3,15.1,16.1/rA:42OO1O1NCCCC3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s7;s4;s4;s1s3s9;s10;s11;s1;s15;s15;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.553888 0.000000 2.335516 7.241388 0.000000 8.730923 2.320809 7.825027 0.000000 4.941243 2.812091 4.431107 3.832527 0.000000 6.260937 2.458874 5.351306 2.507500 1.541349 0.000000 3.744826 4.343010 2.927753 5.058683 1.542959 2.556590 0.000000 7.487252 1.274327 6.800989 1.392552 2.554831 1.538937 3.928593 0.000000 2.399345 5.218842 2.477081 6.366002 2.556365 3.929970 1.542383 5.110661 0.000000 9.103771 3.697487 7.855508 1.479002 4.469297 2.945891 5.362059 2.542174 6.826295 0.000000 9.953036 2.755890 9.205178 1.484151 5.017974 3.874073 6.376360 2.468294 7.573501 2.530457 0.000000 1.397777 6.675472 1.254519 7.607113 3.918834 5.109876 2.554516 6.438864 1.520601 7.866817 8.899977 0.000000 9.556548 4.552267 8.095570 2.526959 5.100038 3.702663 5.870975 3.459128 7.306538 1.546536 3.326723 8.247230 0.000000 10.541885 3.403689 9.951464 2.517385 5.740757 4.650085 7.076142 3.305089 8.238319 3.376067 1.543800 9.575971 4.506524 0.000000 1.510513 9.013980 2.791256 10.064264 6.333478 7.565506 5.012013 8.871029 3.810668 10.314991 11.338723 2.481678 10.695047 11.942156 0.000000 2.416121 9.793933 4.190452 11.012766 7.258947 8.546961 6.052840 9.770274 4.770031 11.356158 12.226634 3.681900 11.873359 12.692060 1.530164 0.000000 2.477211 9.604547 3.297989 10.658408 6.946222 8.197178 5.679277 9.476431 4.460489 10.906581 11.917668 3.188063 11.092893 12.675909 1.535277 2.572011 0.000000 5.155861 2.799473 4.747638 4.063436 1.107101 2.172570 2.187290 2.791640 2.802772 4.831790 5.098893 4.192624 5.220091 6.010145 6.556491 7.531013 6.951395 0.000000 5.026687 2.632348 4.967360 4.103700 1.105707 2.169438 2.192522 2.751262 2.795072 4.945052 5.108299 4.242447 5.798525 5.580237 6.487171 7.203666 7.239338 1.764106 0.000000 6.502947 3.231869 5.244419 2.743300 2.183022 1.108208 2.798415 2.185818 4.235894 2.760436 4.169037 5.229613 3.078367 5.170304 7.701367 8.829592 8.189319 2.529263 3.089581 0.000000 6.370812 3.124933 5.406553 2.840068 2.177511 1.110647 2.773170 2.171215 4.206652 2.977765 4.221863 5.237162 4.000456 4.702923 7.608373 8.519150 8.404286 3.089470 2.537237 1.773630 0.000000 3.947407 4.745995 3.054434 5.224588 2.185298 2.787616 1.108543 4.211323 2.175443 5.373938 6.584616 2.826705 6.058486 7.101292 5.097752 6.032676 5.993850 3.103768 2.560749 3.123888 2.542234 0.000000 4.093434 4.847492 2.675716 5.211404 2.192242 2.809953 1.106787 4.252014 2.170431 5.294311 6.592598 2.737414 5.530979 7.459553 5.169948 6.403916 5.623903 2.551110 3.111199 2.596013 3.118091 1.770911 0.000000 2.478444 5.207102 3.276802 6.599660 2.846765 4.269781 2.204359 5.282502 1.104901 7.199946 7.708898 2.148976 7.864199 8.197951 3.968723 4.590112 4.832308 3.197389 2.635970 4.813952 4.439714 2.536622 3.102777 0.000000 2.800371 5.185046 3.034449 6.501731 2.765520 4.213064 2.183805 5.219532 1.109851 7.074820 7.615900 2.132624 7.406310 8.410523 4.171448 5.162025 4.478585 2.552457 3.075393 4.434614 4.739644 3.095204 2.555463 1.767347 0.000000 8.393418 3.940859 7.062327 2.120995 4.053496 2.530304 4.701181 2.690182 6.217961 1.102843 3.413039 7.142098 2.183605 4.054247 9.542012 10.575791 10.206856 4.617798 4.567872 2.339560 2.248057 4.551910 4.629764 6.605835 6.608220 0.000000 10.029438 4.367633 8.800437 2.101803 5.414780 3.891965 6.310560 3.338926 7.779638 1.107286 2.622269 8.814528 2.183142 3.064682 11.235551 12.227336 11.895502 5.838775 5.765664 3.822987 3.733749 6.207365 6.300170 8.079287 8.084657 1.769769 0.000000 9.821190 2.379387 9.249902 2.100245 4.937556 4.066458 6.401605 2.558990 7.440812 3.379350 1.103099 8.840598 3.964824 2.175767 11.248978 12.111863 11.753183 4.812845 4.966546 4.416654 4.626782 6.762602 6.661314 7.543524 7.342105 4.205473 3.664398 0.000000 10.750141 3.743779 9.832425 2.108791 5.818898 4.577453 7.102411 3.316280 8.361170 2.599629 1.106367 9.630082 2.981098 2.193776 12.097391 13.061355 12.609476 5.841356 6.044917 4.637462 4.930569 7.326000 7.175736 8.594163 8.371635 3.657741 2.508216 1.792188 0.000000 10.047048 5.570661 8.400247 3.474341 5.855293 4.440709 6.422203 4.412899 7.901567 2.193706 4.261779 8.696849 1.105765 5.277230 11.088646 12.305130 11.489351 6.064713 6.598597 3.723458 4.552640 6.496261 5.979351 8.512039 8.079321 2.526211 2.511334 4.998156 3.818990 0.000000 8.797308 4.396606 7.305575 2.824490 4.528554 3.318282 5.208944 3.340251 6.578013 2.198661 3.810300 7.477438 1.104451 5.127887 9.911258 11.144501 10.206526 4.516015 5.363509 2.482379 3.827680 5.544452 4.751371 7.232187 6.588452 2.542668 3.106681 4.210353 3.636381 1.791347 0.000000 10.374594 4.764466 9.006992 2.793895 5.775931 4.443237 6.701232 3.868991 8.072147 2.199755 3.094012 9.094550 1.104775 4.366647 11.558317 12.728932 11.901978 5.751202 6.408919 3.914502 4.855455 6.975236 6.396760 8.598988 8.067065 3.106662 2.552910 3.638060 2.442808 1.789016 1.785889 0.000000 11.509135 4.171994 10.985901 3.468298 6.704020 5.677364 8.091333 4.258285 9.200171 4.303308 2.190004 10.574689 5.256700 1.105710 12.932710 13.658656 13.641006 6.878044 6.503992 6.171514 5.792412 8.162029 8.477387 9.130414 9.308057 5.077833 3.901097 2.532394 2.524947 6.014528 5.914990 4.917065 0.000000 9.927602 2.956542 9.545721 2.793183 5.294756 4.414111 6.645590 3.115573 7.690898 3.857227 2.181001 9.061526 5.126148 1.103013 11.351651 12.001137 12.151215 5.625271 4.942850 5.140811 4.421657 6.641310 7.177145 7.523019 7.897445 4.317688 3.721491 2.494718 3.102171 5.942414 5.598803 5.134404 1.790336 0.000000 10.816377 4.129696 10.081910 2.792720 6.103041 4.864136 7.294509 3.749183 8.558428 3.180577 2.204657 9.804015 4.421606 1.105942 12.160189 12.920987 12.957942 6.520438 5.996323 5.317340 4.693679 7.172562 7.635233 8.544389 8.847661 3.751064 2.562720 3.106152 2.573951 4.996949 5.195345 4.400712 1.789439 1.794162 0.000000 2.115598 9.175907 2.442069 9.991651 6.417016 7.486669 4.970044 8.886165 4.043645 10.090580 11.334683 2.576703 10.461290 11.923522 1.106202 2.192222 2.176812 6.766821 6.655544 7.550294 7.411956 4.879633 5.019642 4.315676 4.589389 9.242504 10.976228 11.349928 12.051120 10.753739 9.714031 11.386657 12.953823 11.382080 12.044507 0.000000 2.668949 9.779997 4.776462 11.194190 7.388595 8.779294 6.337813 9.893385 4.915288 11.667200 12.329225 4.057481 12.187734 12.800624 2.180458 1.104320 2.823141 7.542916 7.253017 9.118076 8.851451 6.454697 6.759630 4.626197 5.122200 10.960835 12.559490 12.118916 13.194324 12.702423 11.436783 12.980712 13.719602 12.071075 13.116808 3.107877 0.000000 3.396911 10.856738 4.861649 12.004441 8.273926 9.520394 7.003389 10.788451 5.774446 12.280284 13.249464 4.565155 12.757914 13.724554 2.171612 1.105187 2.845137 8.550025 8.263303 9.746996 9.461609 6.942343 7.265909 5.663700 6.157345 11.466581 13.148087 13.159333 14.062895 13.135524 12.016943 13.638758 14.705483 13.048614 13.920624 2.554040 1.792200 0.000000 2.648749 9.539552 4.370344 10.734317 7.080560 8.307598 5.912874 9.509881 4.744721 11.076805 11.935370 3.801959 11.721800 12.278251 2.182462 1.103438 3.523951 7.491594 6.914621 8.686560 8.160059 5.722686 6.394682 4.392042 5.320918 10.261622 11.883009 11.874886 12.806608 12.146537 11.075709 12.599584 13.249980 11.545718 12.457666 2.526154 1.790413 1.792134 0.000000 2.720234 9.577713 3.993219 10.829779 7.066655 8.423562 5.966520 9.588576 4.601163 11.212431 12.007693 3.598775 11.403956 12.775795 2.183312 2.825923 1.104539 6.942940 7.281073 8.477822 8.730765 6.410528 6.001682 4.864256 4.408524 10.589728 12.221582 11.744016 12.728868 11.888728 10.496569 12.144781 13.693102 12.215086 13.145671 3.096098 2.627617 3.203241 3.827134 0.000000 3.443129 10.682056 4.092394 11.671914 7.993561 9.199832 6.674758 10.516410 5.514025 11.855065 12.957621 4.165111 12.012175 13.712654 2.176506 2.841544 1.105603 8.026641 8.297937 9.153304 9.359266 6.912224 6.566612 5.870360 5.575480 11.119899 12.833736 12.820165 13.632106 12.351047 11.123774 12.845420 14.691760 13.195130 13.960515 2.545563 3.191266 2.668240 3.851331 1.791920 0.000000 2.748425 9.219130 2.787563 10.118499 6.537180 7.694788 5.254411 9.001449 4.213511 10.288762 11.403275 2.956021 10.351984 12.258637 2.185121 3.521716 1.102967 6.485957 6.987391 7.556483 7.960546 5.656077 5.005743 4.821479 4.155909 9.611917 11.303043 11.259233 12.024204 10.711945 9.427405 11.154041 13.228636 11.817561 12.529417 2.492332 3.829032 3.847035 4.352016 1.797939 1.788010 0.000000 C13H25NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:13,14,16,17,10,11,5,7,6,9,15,8,12,4,2,3,1/E:(1,2)(3,4)(5,6)/CRV:12.3,13.3,15.1,16.1/rA:42OO1O1NCCCC3CCCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s2s4s6;s7;s4;s4;s1s3s9;s10;s11;s1;s15;s15;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2701940 0.1089364 0.1037089 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= 11628 NPrTT= 57723 LenC2= 9159 LenP2D= 28465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.59D-03 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= 206 207 208 208 208 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -789.308768534361 -789.207353998347 0.101414536014 -789.594118981891 -0.386764983543 -789.501040768871 0.093078213019 -789.757420947477 -0.256380178606 -789.806761003526 -0.049340056048 -789.807095196964 -0.000334193439 -789.807627103061 -0.000531906097 -789.807671588111 -0.000044485049 -789.807673875330 -0.000002287220 -789.807834118705 -0.000160243374 -789.807834141107 -0.000000022403 -789.807834289865 -0.000000148758 -789.807834390529 -0.000000100664 -789.807834406502 -0.000000015973 -789.807834406993 -0.000000000491 -789.807834407005 -0.000000000012 -789.807834407062 -0.000000000056 -789.807834407 18 7.858212228959e+02 -4.214556365550e+03 1.452599832791e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063871. IVT= 166846 IEndB= 166846 NGot= 939524096 MDV= 643857046 LenX= 643857046 LenY= 643808205 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300909353. 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.77D+02 4.92D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 8.45D+01 2.74D+00. 126 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 1.84D-01 3.13D-02. 126 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 7.19D-05 7.76D-04. 55 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 3.64D-09 6.88D-06. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 1.85D-13 5.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 562 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.665 -5.583 150.871 1.835 -5.201 123.083 264.348 -21.262 278.596 5.482 -30.169 208.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2359.700S Thu Feb 1 14:43:55 2018 -18.79445 -18.75226 -18.71719 -14.02263 -10.02027 -9.98620 -9.95895 -9.94211 -9.92642 -9.90625 -9.90294 -9.89757 -9.89178 -9.89030 -9.88823 -9.88697 -9.88397 -0.99570 -0.93130 -0.91959 -0.84499 -0.73355 -0.71835 -0.70073 -0.68674 -0.66520 -0.62621 -0.61291 -0.58296 -0.57193 -0.54465 -0.51807 -0.48836 -0.47606 -0.44725 -0.43942 -0.43529 -0.42581 -0.41168 -0.40503 -0.39614 -0.39114 -0.38611 -0.38052 -0.37289 -0.35804 -0.35330 -0.35120 -0.34718 -0.34383 -0.33789 -0.33008 -0.32579 -0.31843 -0.31695 -0.31317 -0.30814 -0.30235 -0.29570 -0.29072 -0.28984 -0.28149 -0.27801 -0.24807 -0.21931 -0.19587 -0.18851 -0.03770 -0.01181 0.06205 0.07099 0.08199 0.08569 0.08937 0.09616 0.10261 0.10639 0.10928 0.11318 0.11755 0.12304 0.12593 0.13828 0.14537 0.14754 0.15009 0.15434 0.15592 0.16255 0.16791 0.17211 0.17376 0.17788 0.17958 0.18577 0.18751 0.18925 0.19180 0.20241 0.20539 0.20775 0.20969 0.21494 0.22060 0.22652 0.23885 0.24376 0.24884 0.25884 0.26298 0.26730 0.27433 0.28123 0.28327 0.28674 0.29167 0.29395 0.29644 0.30864 0.31301 0.32778 0.32964 0.33570 0.33834 0.33940 0.36038 0.36512 0.37994 0.38087 0.39163 0.40083 0.41848 0.42167 0.42368 0.43687 0.45176 0.45761 0.46287 0.47910 0.48757 0.50005 0.50538 0.51789 0.52111 0.52878 0.54953 0.56233 0.58339 0.62661 0.66258 0.67688 0.70958 0.71088 0.75390 0.79428 0.80962 0.82361 0.82844 0.84839 0.85318 0.87022 0.88465 0.89172 0.91076 0.91293 0.92943 0.95085 0.95421 0.95629 0.97089 0.98075 0.98886 0.99990 1.01085 1.03247 1.04173 1.05742 1.06135 1.07723 1.08480 1.08951 1.09883 1.10845 1.11859 1.12233 1.13009 1.14863 1.16409 1.17542 1.19399 1.20735 1.22197 1.25102 1.25354 1.27103 1.29143 1.38699 1.43105 1.45154 1.54054 1.67250 1.71029 1.74933 22.39677 22.46593 22.48241 22.50737 22.53309 22.55982 22.61240 22.62495 22.62662 22.63153 22.64503 22.68013 22.69340 31.52478 41.52207 41.55444 41.57792 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.276808 -0.289575 -0.251374 -0.133710 -0.368728 -0.528329 -0.366305 0.241729 -0.522036 -0.377649 -0.347200 0.245566 -0.647737 -0.663708 0.039474 -0.685718 -0.684993 0.209063 0.224922 0.227188 0.226358 0.198596 0.218967 0.247985 0.239970 0.237720 0.220284 0.258180 0.199663 0.217905 0.223869 0.219130 0.215067 0.253203 0.202560 0.230466 0.223709 0.206904 0.231548 0.219821 0.211930 0.252093 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N C C C C C C C C C C C C C -0.276808 -0.289575 -0.251374 -0.133710 0.065257 -0.074784 0.051258 0.241729 -0.034081 0.080355 0.110644 0.245566 0.013167 0.007122 0.269940 -0.023557 -0.001149 0.00000 -2.94483425e-01 7.30557313e-01 -5.26507473e-01 2.07664755e+02 -5.58256135e+00 1.50871352e+02 1.83487263e+00 -5.20065360e+00 1.23082860e+02 -13.5853 -10.0632 -0.0010 -0.0007 -0.0003 1.7263 5.4221 19.3710 31.6959 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.2696 19.2953 31.4130 39.9735 58.6323 62.7723 70.2237 72.7915 91.1445 113.9645 125.2110 134.7822 152.7105 165.7694 191.8351 198.6246 212.6535 230.6080 249.0392 289.8658 312.5028 333.0135 359.8828 380.8308 399.9145 424.7964 448.0923 479.8544 510.7337 563.3080 569.8587 595.0598 683.3014 724.1364 746.1615 770.8123 776.3020 787.2124 793.2876 876.8910 898.2936 904.1041 923.0709 926.4157 939.5927 942.4357 1016.3385 1047.8684 1053.2670 1068.2190 1075.5880 1080.0400 1091.3336 1097.2467 1097.7022 1116.5582 1140.5723 1148.0095 1156.3496 1184.3400 1215.5169 1225.5740 1236.5508 1255.2502 1279.6717 1290.7508 1295.5223 1305.7037 1321.3796 1335.7276 1340.0862 1349.6780 1357.5967 1365.7935 1380.8023 1382.6220 1384.9405 1397.1388 1414.4991 1440.9408 1444.4439 1456.3572 1456.4922 1465.0897 1465.5387 1466.2855 1468.5253 1472.8129 1477.4326 1481.7177 1483.5818 1488.2670 1493.0052 1582.3829 1632.4153 2959.7913 2976.4936 2982.7000 2983.3453 2984.5447 2988.6248 2992.2234 2995.7299 2999.2959 3004.7734 3013.1269 3025.9384 3028.7613 3054.3619 3061.5704 3065.9711 3070.4913 3082.5251 3082.7560 3083.6746 3091.6977 3092.2340 3097.6668 3102.3774 3103.5173 3.8840 3.3860 2.9811 3.5465 3.5161 2.6543 2.2865 3.2950 4.2313 3.1294 3.3025 2.8870 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