Gaussian 09 GINC-KIMIK2025 CBGUSER 000246335 EM64L-G09RevD.01 30-Jan-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 221.11096099999992 0 1 AuxInfo=1/0/N:10,11,16,15,14,13,12,8,9,6,7,5,3,4,2,1/E:(1,2)(8,9)(10,11)(13,14)/CRV:3.3,4.3,15.1,16.4/rA:36P4O1NNNCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3s6;s4s7;s6;s7;s5;s5;s12;s13;s14s15;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13058.inp" -scrdir="/scratch/" chk=000246335.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 000246335 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 31 16 14 14 14 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 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 2 3 4 5 6 8 7 9 12 13 8 10 17 9 11 18 19 20 21 22 23 24 25 26 27 28 14 29 30 15 31 32 16 33 34 16 35 36 1.497 1.7669 1.7626 1.7486 1.5037 1.4959 1.5021 1.4951 1.4953 1.497 1.5201 1.5056 1.1074 1.5207 1.5058 1.1059 1.0951 1.095 1.0951 1.0943 1.0984 1.0972 1.0993 1.0966 1.0994 1.0989 1.5415 1.114 1.1172 1.5059 1.118 1.1196 1.4992 1.1067 1.112 1.3363 1.0882 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 1 1 12 3 3 8 8 10 4 4 9 9 11 3 3 6 6 19 4 4 7 7 21 6 6 6 23 23 24 7 7 7 26 26 27 5 5 5 14 14 29 5 5 5 15 15 31 12 12 12 16 16 33 13 13 16 14 14 15 1 1 1 1 1 1 3 3 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 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 14 14 14 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 6 8 7 9 12 13 13 10 17 10 17 17 11 18 11 18 18 19 20 19 20 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 16 35 35 15 36 36 113.761 113.7904 113.5941 103.8082 104.8756 106.049 117.9362 120.2661 119.2948 121.94 112.839 115.4942 113.2112 115.8694 119.512 120.8418 118.8042 112.6761 115.8207 119.6343 120.88 118.9007 112.5526 114.4359 122.0083 120.3531 120.9845 110.7648 114.3678 121.9999 120.3775 121.1247 110.7196 110.9218 110.8574 112.1914 108.0329 106.917 107.7236 110.9865 112.1483 110.7901 107.8387 108.1587 106.7229 108.1591 112.801 109.5027 109.2428 109.738 107.3752 111.4771 107.5876 113.275 109.1738 107.9555 107.2315 111.6237 109.6074 109.5142 110.9824 108.6172 106.3431 123.4281 114.3579 122.2096 122.2772 115.5821 122.1316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 13 13 13 1 1 1 12 12 12 10 10 17 17 3 3 3 8 8 8 17 17 17 11 11 18 18 4 4 4 9 9 9 18 18 18 5 5 5 29 29 29 30 30 30 5 5 31 31 32 32 12 12 33 33 34 34 13 13 35 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 8 8 7 7 9 9 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 6 8 6 8 6 8 7 9 7 9 7 9 12 13 12 13 12 13 10 17 19 20 11 18 21 22 14 29 30 14 29 30 15 31 32 15 31 32 19 20 19 20 23 24 25 23 24 25 23 24 25 21 22 21 22 26 27 28 26 27 28 26 27 28 16 33 34 16 33 34 16 33 34 16 35 16 35 16 35 15 36 15 36 15 36 14 36 14 36 17.6508 88.5092 141.8499 -147.2917 -107.0596 -36.2012 26.9971 99.1941 -97.1829 -24.986 152.5873 -135.2157 33.3097 165.7339 158.1255 -69.4503 -92.4006 40.0236 -137.0316 3.0377 140.5881 2.5792 -135.4459 4.5003 139.4898 1.6718 -163.3134 75.7473 -43.7609 63.1534 -57.786 -177.2942 -176.0811 64.2515 -54.0843 -43.8305 -163.4979 78.1663 -1.3282 144.8609 -148.5465 -2.3574 90.3189 -149.6603 -29.1791 158.5186 -81.4606 39.0206 -52.4252 67.5956 -171.9231 -1.3702 145.0384 -148.5717 -2.1631 -150.2782 -29.589 89.5445 -82.1059 38.5833 157.7167 66.9974 -172.3134 -53.1799 -49.3094 -172.684 71.0103 73.816 -49.5586 -165.8642 -168.7135 67.9119 -48.3937 12.2384 -168.5107 130.9626 -49.7866 -112.7821 66.4688 20.5454 -160.5286 143.1365 -37.9375 -100.2989 78.6271 -1.4224 179.7215 179.3842 0.5281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 216 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 36 36 36 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= 9870 NPrTT= 48600 LenC2= 9148 LenP2D= 29025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.50D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00129 0.00354 0.00456 0.00539 0.00709 0.00799 0.00968 0.01368 0.01455 0.01822 0.01985 0.02124 0.02523 0.02669 0.03519 0.03962 0.04007 0.04103 0.04208 0.04397 0.04535 0.04714 0.05294 0.05481 0.05793 0.05802 0.05821 0.05852 0.05993 0.06601 0.08243 0.08487 0.08654 0.08912 0.09107 0.09477 0.09876 0.10335 0.11328 0.11603 0.11880 0.12071 0.12252 0.12676 0.14111 0.15284 0.15677 0.15876 0.15995 0.16003 0.16017 0.16034 0.16044 0.16178 0.16372 0.16730 0.18128 0.18185 0.19208 0.19493 0.19978 0.21927 0.24911 0.25487 0.27059 0.27598 0.28010 0.28068 0.28885 0.29299 0.30112 0.30789 0.31107 0.31588 0.31738 0.31809 0.31862 0.31919 0.32148 0.32203 0.32386 0.32429 0.32776 0.32916 0.33001 0.33090 0.33756 0.33802 0.33842 0.34015 0.34067 0.34153 0.34234 0.34260 0.34359 0.34428 0.35046 0.35174 0.36288 0.56175 0.59028 RFO step: Lambda=-1.86462879D-08. 1 2 3 0.00127462 0.00000104 0.00000000 0.00000075 0.00000025 0.00000025 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 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 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 3.04807 3.37885 3.39582 3.25150 2.87261 2.86841 2.87752 2.87515 2.79033 2.79008 2.87044 2.86391 2.07928 2.86746 2.86405 2.07937 2.06902 2.07492 2.06961 2.07502 2.08813 2.09015 2.08525 2.09012 2.08548 2.08839 2.92049 2.09969 2.08661 2.86457 2.09203 2.10564 2.87000 2.09495 2.09531 2.56698 2.07548 2.07546 2.04463 2.02955 1.97135 1.73844 1.81176 1.83757 2.07803 2.03661 2.03892 2.05083 2.11220 2.11942 2.04899 2.02508 2.02372 2.14024 1.99888 2.02360 2.02397 2.01703 2.13708 2.00055 2.02779 1.98884 2.05152 2.09108 2.04797 2.02722 1.99020 2.05935 2.09060 2.04152 2.02671 1.93353 1.93001 1.92743 1.89127 1.88415 1.89620 1.92979 1.92832 1.93429 1.89649 1.88831 1.88533 1.92196 1.91454 1.88931 1.90410 1.94446 1.88906 1.94435 1.88935 1.93850 1.91728 1.91390 1.85830 1.92979 1.91122 1.91398 1.92175 1.92420 1.86169 2.15723 2.02231 2.10364 2.13634 2.05777 2.08899 -0.74289 0.45868 1.46085 2.66242 -2.92906 -1.72749 -0.64266 0.54663 -2.85664 -1.66735 1.55403 2.74332 0.10860 -3.11204 2.34093 -0.87971 -2.12365 0.93890 -2.44254 0.02153 2.41618 -0.04228 -2.41180 0.04896 2.47179 0.00164 -2.19343 1.99395 -0.06387 1.02412 -1.07168 -3.12950 2.58773 0.47787 -1.55635 -0.63016 -2.74002 1.50895 -0.02188 2.60019 -2.63405 -0.01198 1.42173 -2.76427 -0.66488 2.63549 -1.55050 0.54889 -1.04240 1.05480 -3.12900 -0.02060 2.58631 -2.63964 -0.03273 -2.75487 -0.65468 1.43447 -1.53972 0.56047 2.64962 1.07180 -3.11119 -1.02204 -0.81949 -2.94004 1.30594 1.28261 -0.83794 -2.87515 -2.91604 1.24660 -0.79061 0.08095 -3.06009 2.17438 -0.96667 -2.07224 1.06991 0.33819 -2.79017 2.45250 -0.67586 -1.78122 1.37361 0.03913 -3.11592 -3.10303 0.02510 0.00000 0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 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0.00006 0.00007 0.00019 0.00017 0.00023 0.00021 0.00034 0.00033 -0.00005 -0.00009 -0.00002 -0.00005 -0.00003 -0.00006 -0.00008 -0.00005 -0.00007 -0.00003 3.04813 3.37897 3.39581 3.25153 2.87264 2.86848 2.87752 2.87518 2.79033 2.79015 2.87045 2.86389 2.07928 2.86744 2.86405 2.07938 2.06902 2.07492 2.06962 2.07502 2.08813 2.09015 2.08526 2.09013 2.08549 2.08838 2.92050 2.09969 2.08661 2.86460 2.09200 2.10563 2.87001 2.09494 2.09532 2.56699 2.07548 2.07546 2.04460 2.02931 1.97133 1.73851 1.81180 1.83782 2.07768 2.03640 2.03878 2.05058 2.11211 2.11962 2.04895 2.02510 2.02359 2.14027 1.99888 2.02363 2.02400 2.01701 2.13709 2.00054 2.02778 1.98881 2.05151 2.09111 2.04797 2.02722 1.99023 2.05927 2.09059 2.04152 2.02675 1.93352 1.93001 1.92743 1.89127 1.88415 1.89619 1.92978 1.92833 1.93428 1.89649 1.88832 1.88533 1.92197 1.91449 1.88930 1.90416 1.94440 1.88911 1.94434 1.88935 1.93842 1.91734 1.91385 1.85839 1.92981 1.91122 1.91396 1.92177 1.92417 1.86169 2.15723 2.02228 2.10367 2.13634 2.05777 2.08900 -0.74285 0.45850 1.46062 2.66197 -2.92900 -1.72765 -0.64436 0.54478 -2.85821 -1.66907 1.55233 2.74148 0.10880 -3.11077 2.34110 -0.87847 -2.12331 0.94031 -2.44262 0.02136 2.41647 -0.04195 -2.41204 0.04872 2.47187 0.00173 -2.19236 1.99497 -0.06287 1.02416 -1.07170 -3.12954 2.58654 0.47661 -1.55767 -0.63031 -2.74024 1.50866 -0.02195 2.60019 -2.63425 -0.01211 1.42173 -2.76426 -0.66488 2.63554 -1.55045 0.54893 -1.04223 1.05497 -3.12884 -0.02059 2.58637 -2.63960 -0.03264 -2.75521 -0.65502 1.43413 -1.54003 0.56016 2.64931 1.07147 -3.11153 -1.02238 -0.81943 -2.94002 1.30597 1.28265 -0.83794 -2.87514 -2.91594 1.24666 -0.79054 0.08114 -3.05992 2.17460 -0.96645 -2.07190 1.07023 0.33813 -2.79026 2.45248 -0.67591 -1.78124 1.37355 0.03905 -3.11597 -3.10310 0.02506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.006617 0.001275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.824787e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 2 3 4 5 6 8 7 9 12 13 8 10 17 9 11 18 19 20 21 22 23 24 25 26 27 28 14 29 30 15 31 32 16 33 34 16 35 36 1.613 1.788 1.797 1.7206 1.5201 1.5179 1.5227 1.5215 1.4766 1.4764 1.519 1.5155 1.1003 1.5174 1.5156 1.1004 1.0949 1.098 1.0952 1.0981 1.105 1.1061 1.1035 1.106 1.1036 1.1051 1.5455 1.1111 1.1042 1.5159 1.1071 1.1143 1.5187 1.1086 1.1088 1.3584 1.0983 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 1 1 12 3 3 8 8 10 4 4 9 9 11 3 3 6 6 19 4 4 7 7 21 6 6 6 23 23 24 7 7 7 26 26 27 5 5 5 14 14 29 5 5 5 15 15 31 12 12 12 16 16 33 13 13 16 14 14 15 1 1 1 1 1 1 3 3 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 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 14 14 14 14 14 14 15 15 15 16 16 16 3 4 5 4 5 5 6 8 7 9 12 13 13 10 17 10 17 17 11 18 11 18 18 19 20 19 20 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 16 35 35 15 36 36 117.1488 116.2848 112.9502 99.6055 103.8062 105.2851 119.0624 116.6892 116.8214 117.5037 121.02 121.4341 117.3984 116.0288 115.9506 122.6266 114.5274 115.9438 115.965 115.5673 122.4455 114.6233 116.1839 113.9522 117.5435 119.81 117.3403 116.1514 114.0301 117.992 119.7825 116.9706 116.1222 110.7832 110.5813 110.4337 108.3615 107.9536 108.6442 110.5688 110.4848 110.8264 108.661 108.1923 108.0214 110.1201 109.6952 108.2493 109.097 111.4093 108.2354 111.4031 108.2516 111.0679 109.8523 109.6587 106.4727 110.5686 109.505 109.6632 110.1079 110.2483 106.6672 123.6004 115.87 120.5296 122.4034 117.9017 119.6906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 5 5 2 2 3 3 5 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 1 1 13 13 13 1 1 1 12 12 12 10 10 17 17 3 3 3 8 8 8 17 17 17 11 11 18 18 4 4 4 9 9 9 18 18 18 5 5 5 29 29 29 30 30 30 5 5 31 31 32 32 12 12 33 33 34 34 13 13 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 8 8 7 7 9 9 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 8 6 8 6 8 7 9 7 9 7 9 12 13 12 13 12 13 10 17 19 20 11 18 21 22 14 29 30 14 29 30 15 31 32 15 31 32 19 20 19 20 23 24 25 23 24 25 23 24 25 21 22 21 22 26 27 28 26 27 28 26 27 28 16 33 34 16 33 34 16 33 34 16 35 16 35 16 35 15 36 15 36 15 36 14 36 14 -42.5647 26.2804 83.7007 152.5457 -167.823 -98.9779 -36.8217 31.3196 -163.6735 -95.5322 89.0395 157.1809 6.2221 -178.3069 134.1252 -50.4038 -121.6761 53.7949 -139.9472 1.2339 138.437 -2.4227 -138.1859 2.8052 141.6229 0.0941 -125.6742 114.2451 -3.6594 58.678 -61.4027 -179.3072 148.266 27.3798 -89.1721 -36.1054 -156.9915 86.4565 -1.2538 148.9801 -150.9201 -0.6862 81.4589 -158.3807 -38.0948 151.0026 -88.8371 31.4489 -59.7248 60.4355 -179.2785 -1.1801 148.1847 -151.2403 -1.8755 -157.8423 -37.5102 82.1894 -88.2197 32.1125 151.812 61.4098 -178.258 -58.5585 -46.9536 -168.4519 74.8246 73.4881 -48.0102 -164.7338 -167.0768 71.4249 -45.2986 4.638 -175.3304 124.5825 -55.3859 -118.7305 61.3011 19.3767 -159.8651 140.5181 -38.7237 -102.0562 78.702 2.2422 -178.5291 -177.7908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 221.11096099999992 AuxInfo=1/0/N:10,11,16,15,14,13,12,8,9,6,7,5,3,4,2,1/E:(1,2)(8,9)(10,11)(13,14)/CRV:3.3,4.3,15.1,16.4/rA:36P4O1NNNCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3s6;s4s7;s6;s7;s5;s5;s12;s13;s14s15;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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AuxInfo=1/0/N:10,11,16,15,14,13,12,8,9,6,7,5,3,4,2,1/E:(1,2)(8,9)(10,11)(13,14)/CRV:3.3,4.3,15.1,16.4/rA:36P4O1NNNCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3s6;s4s7;s6;s7;s5;s5;s12;s13;s14s15;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.612969 0.000000 1.788009 2.903551 0.000000 1.796992 2.897922 2.738326 0.000000 1.720622 2.779671 2.761495 2.796414 0.000000 2.854528 3.414640 1.520120 3.517952 4.186174 0.000000 2.831460 3.319803 4.158667 1.522720 3.627065 4.805958 0.000000 2.817619 3.268889 1.517895 4.112637 3.692558 1.518973 5.408188 0.000000 2.840641 3.302609 3.635444 1.521464 4.174506 3.835746 1.517393 4.785608 0.000000 4.108592 4.873578 2.574770 4.328124 5.303993 1.515515 5.667341 2.662028 4.533625 0.000000 4.082690 4.760193 5.293279 2.576147 4.458462 6.045920 1.515593 6.671849 2.658405 6.707584 0.000000 2.785569 3.121816 4.016662 3.955176 1.476579 5.331764 4.379917 4.620296 5.166784 6.587598 5.163525 0.000000 2.791087 4.155161 3.213130 3.286237 1.476446 4.725090 4.259946 4.303365 4.804410 5.506016 4.707373 2.523218 0.000000 3.893113 4.238221 4.635918 5.244095 2.477639 5.959258 5.861013 4.917971 6.531503 7.147120 6.610341 1.545459 3.011597 0.000000 4.029727 5.180992 4.271698 4.783674 2.472090 5.771141 5.694369 5.024317 6.294011 6.530295 6.080892 2.839027 1.515867 2.522470 0.000000 4.426897 5.216411 4.820755 5.522303 2.818715 6.259070 6.315426 5.263407 6.967416 7.203593 6.847451 2.518780 2.534189 1.518739 1.358389 0.000000 2.927019 3.033725 2.232775 3.484458 4.511606 1.100307 4.509810 2.214858 3.413400 2.228568 5.864027 5.522106 5.288212 6.324176 6.427555 6.833038 0.000000 2.874797 2.865197 4.476742 2.230626 3.592686 5.132149 1.100357 5.537353 2.214635 6.205012 2.231492 3.995893 4.519458 5.528886 5.828312 6.221902 4.722167 0.000000 3.686876 4.278466 2.202758 4.936058 4.224078 2.271467 6.316002 1.094877 5.724491 2.898902 7.485852 5.135745 4.560189 5.142046 5.027678 5.261435 3.149173 6.501690 0.000000 2.897197 2.802233 2.247441 4.440403 3.763458 2.246078 5.533915 1.097999 5.022423 3.575167 6.901227 4.376046 4.673793 4.656416 5.312488 5.297960 2.480186 5.445173 1.861198 0.000000 3.723667 4.340799 4.169270 2.207120 4.994255 4.203682 2.269982 5.358792 1.095191 4.543913 2.893291 6.102264 5.389163 7.425935 6.901941 7.713953 3.855233 3.149731 6.213781 5.750631 0.000000 2.933887 2.885065 3.699424 2.255837 4.491259 3.599613 2.240431 4.550600 1.098052 4.460144 3.566688 5.345451 5.361489 6.676750 6.785950 7.299162 2.898137 2.474166 5.576819 4.613230 1.861214 0.000000 4.289804 5.147800 3.023708 4.038270 5.549705 2.169383 5.279910 3.528445 4.044121 1.104993 6.177111 6.907733 5.671671 7.637208 6.847403 7.654872 2.592832 5.960878 3.886263 4.400811 3.817230 4.111680 0.000000 4.982215 5.504616 3.489960 5.287117 6.248255 2.167642 6.541779 3.173543 5.307021 1.106057 7.642709 7.452735 6.539315 7.957208 7.503807 8.088478 2.594560 7.016032 3.316178 3.935234 5.289793 5.063953 1.792869 0.000000 4.421087 5.401852 2.702889 4.714661 5.302696 2.163822 6.166138 2.801023 5.200251 1.103469 7.090948 6.621608 5.249211 6.998505 6.108267 6.843195 3.125505 6.745981 2.652946 3.857612 5.204053 5.280410 1.786158 1.794818 0.000000 4.955237 5.382718 6.225633 3.490248 5.425027 6.844457 2.167543 7.543839 3.165222 7.506994 1.106045 5.989929 5.774454 7.482375 7.120850 7.820426 6.526185 2.603743 8.415679 7.701446 3.302175 3.919120 6.918874 8.376160 7.983118 0.000000 4.409028 5.332531 5.289830 2.700875 4.819615 5.986848 2.164627 6.744765 2.800348 6.406964 1.103590 5.747108 4.799216 7.100518 6.203484 7.141990 5.918417 3.127920 7.475365 7.139519 2.652084 3.854466 5.756229 7.363853 6.720987 1.795095 0.000000 4.254127 4.995932 5.567747 3.031235 4.190818 6.539698 2.170097 6.951298 3.528566 7.274813 1.105126 4.716236 4.312570 6.105789 5.535679 6.267450 6.465334 2.590240 7.698360 7.149462 3.885751 4.395757 6.842787 8.265351 7.537704 1.791054 1.787132 0.000000 3.468535 3.838759 4.847897 4.220590 2.126193 6.193191 4.350304 5.624844 5.410700 7.392840 4.848106 1.111110 2.811256 2.178674 3.088607 2.870840 6.341840 3.939798 6.155849 5.431138 6.310430 5.719245 7.591004 8.311644 7.428680 5.609355 5.504384 4.204706 0.000000 2.743483 2.473823 4.140186 4.055683 2.102534 5.238452 4.311171 4.554825 5.014904 6.627763 5.301030 1.104186 3.438874 2.203064 3.891878 3.476900 5.229750 3.707795 5.218483 4.083999 6.043225 4.981997 6.975253 7.395533 6.820979 6.002812 6.003943 4.996003 1.794888 0.000000 2.814358 4.347750 2.627337 3.177443 2.104586 4.073159 4.432125 3.790582 4.645741 4.629406 4.935725 3.409466 1.107053 3.820902 2.159445 3.269566 4.787785 4.877839 3.939567 4.397975 5.078075 5.216890 4.788611 5.681711 4.265968 6.033209 4.820034 4.742983 3.849222 4.184527 0.000000 3.299885 4.662659 3.949539 3.234178 2.145748 5.399832 3.945834 5.209834 4.712437 6.091749 4.043454 3.027674 1.114257 3.741263 2.162378 3.241154 5.874910 4.310870 5.541931 5.597708 5.202575 5.440978 6.068419 7.168183 5.883593 5.102585 4.090319 3.505669 2.916593 3.936436 1.779522 0.000000 4.813346 4.939669 5.697863 6.111498 3.424442 6.983812 6.537539 5.925931 7.339921 8.217722 7.214964 2.182094 3.959162 1.108598 3.338770 2.166383 7.273687 6.077762 6.161570 5.552422 8.275350 7.456039 8.704806 9.005896 8.095899 8.005198 7.801506 6.617200 2.433268 2.615450 4.854250 4.528759 0.000000 3.909287 4.070658 4.383929 5.498491 2.853491 5.547604 6.249558 4.326457 6.698877 6.768269 7.185009 2.184278 3.542650 1.108790 3.132880 2.168314 5.922500 5.903686 4.479051 3.943911 7.606844 6.697621 7.393139 7.468642 6.630798 8.058552 7.650474 6.817685 3.084758 2.454964 4.111300 4.450333 1.778624 0.000000 4.916712 6.183506 4.935648 5.461560 3.463326 6.398565 6.414878 5.715751 6.981490 6.952730 6.630690 3.920192 2.226426 3.523819 1.098295 2.137102 7.152248 6.672019 5.574064 6.137758 7.466038 7.565672 7.226548 7.938950 6.390804 7.689525 6.607739 6.055404 4.054699 4.984572 2.552176 2.588120 4.234704 4.095138 0.000000 5.500453 6.238329 5.771967 6.607379 3.915386 7.172781 7.400946 6.081372 8.060714 8.057332 7.879021 3.508119 3.525259 2.252536 2.128234 1.098288 7.797233 7.296489 5.936295 6.104668 8.791563 8.389073 8.561253 8.906826 7.608472 8.846938 8.153923 7.245163 3.766586 4.400127 4.169986 4.159495 2.505135 2.732721 2.460433 0.000000 0.5423707 0.3939228 0.2867760 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 48600 LenC2= 9146 LenP2D= 28948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.61D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1010.28240738310 -1010.14245896265 0.139948420453 -1010.54458268851 -0.402123725863 -1010.70975650540 -0.165173816888 -1010.76380129146 -0.054044786059 -1010.76676845882 -0.002967167367 -1010.76740276531 -0.000634306484 -1010.76746519125 -0.000062425947 -1010.76747640203 -0.000011210775 -1010.76753625646 -0.000059854429 -1010.76753476643 0.000001490032 -1010.76753707384 -0.000002307419 -1010.76753709829 -0.000000024449 -1010.76753712413 -0.000000025841 -1010.76753712556 -0.000000001423 -1010.76753712572 -0.000000000160 -1010.76753712571 0.000000000003 -1010.76753713 17 1.007022100730e+03 -5.024855573547e+03 1.679801069038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.70549700e-02 2.47352948e-01 -8.37965908e-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 15 8 7 7 7 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 0.015322812 0.019284658 -0.085313711 -0.019388584 -0.018675841 0.105649933 0.002640765 -0.001388835 -0.004124778 0.000227016 0.001470638 -0.000472722 0.009641762 -0.011819935 -0.005437797 -0.004074770 0.009514519 0.001687919 -0.005615701 -0.008074284 -0.003472705 -0.001229771 0.013016970 -0.003493966 -0.006902491 -0.006054328 -0.009499728 -0.006454954 -0.001924483 -0.003271183 0.006001368 -0.004946994 0.000412166 0.004133095 0.005459748 0.011165773 -0.005771227 0.006241918 -0.002158048 -0.004444806 0.001029773 0.009654417 -0.011077431 -0.002388318 -0.013070577 0.012343626 0.003866954 0.012320281 0.007266889 -0.002758266 -0.006441978 0.002879251 0.007662095 -0.004470190 -0.004985148 -0.000513634 -0.001672979 0.002371791 -0.007183952 0.006213330 0.002869520 -0.004275563 -0.000049505 0.001522360 0.005042420 0.007945617 -0.002686147 -0.003052677 0.003052039 -0.001699469 0.005073192 0.002887748 0.002652564 0.000166156 -0.003550471 -0.005189958 -0.003843415 -0.000008756 0.000858443 0.002496832 -0.003548357 0.001161932 -0.001216686 0.004355800 -0.001725361 0.000598782 -0.002589459 0.000028154 -0.000422422 -0.009391315 0.002882117 -0.004580065 0.002391755 -0.004072413 0.001740007 0.004025198 0.000452543 -0.001034079 -0.000038016 -0.000219783 -0.002046453 0.000953782 0.004583576 0.000886646 -0.005440847 0.005698428 0.002648921 -0.005198668 0.105649933 0.014473980 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1010.79284936590 -1010.79286508615 -0.000015720249 -1010.79286494558 0.000000140565 -1010.79286515609 -0.000000210505 -1010.79286517012 -0.000000014029 -1010.79286517795 -0.000000007830 -1010.79286517820 -0.000000000251 -1010.79286517823 -0.000000000032 -1010.79286518 8 1.006376804720e+03 -5.005693080739e+03 1.670640185153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -76.464622 -18.718282 -14.008727 -14.008387 -14.002196 -9.944439 -9.942731 -9.932530 -9.930472 -9.926096 -9.922429 -9.896523 -9.895785 -9.894321 -9.891669 -9.891190 -6.436080 -4.652613 -4.651950 -4.651489 -0.902419 -0.875457 -0.853432 -0.827931 -0.715606 -0.683960 -0.674880 -0.663399 -0.632265 -0.580202 -0.578110 -0.563897 -0.531139 -0.526926 -0.503800 -0.474427 -0.470288 -0.452069 -0.418619 -0.406450 -0.404076 -0.397553 -0.395666 -0.375833 -0.372381 -0.367600 -0.360784 -0.357600 -0.344194 -0.341099 -0.330550 -0.327344 -0.324532 -0.311928 -0.305808 -0.299171 -0.287370 -0.278716 -0.274375 -0.238206 -0.232310 -0.210513 -0.204776 -0.194309 -0.183471 -0.011383 -0.004130 0.037524 0.042355 0.046670 0.057305 0.071228 0.093030 0.095848 0.101028 0.105147 0.108682 0.115032 0.118673 0.124150 0.128798 0.135586 0.139616 0.143038 0.147402 0.160489 0.164100 0.167067 0.169437 0.171234 0.174331 0.176762 0.181517 0.186926 0.189317 0.197521 0.206621 0.215973 0.223469 0.227261 0.240727 0.249016 0.258085 0.259454 0.270055 0.274178 0.282089 0.282536 0.293884 0.299740 0.312193 0.314391 0.315240 0.324850 0.334861 0.341251 0.344342 0.352135 0.353984 0.374593 0.379445 0.387876 0.403179 0.410149 0.413069 0.417620 0.422621 0.441710 0.442154 0.457168 0.461546 0.466742 0.481469 0.512213 0.531199 0.547135 0.562482 0.570849 0.603356 0.615197 0.623675 0.641665 0.654578 0.675100 0.691971 0.727888 0.780892 0.784017 0.786427 0.819154 0.838065 0.861642 0.871297 0.888962 0.892765 0.904342 0.914478 0.932450 0.939994 0.969446 0.976038 0.988465 1.012427 1.024439 1.033491 1.052972 1.064600 1.077980 1.082858 1.088032 1.088520 1.111910 1.132487 1.159427 1.171603 1.174252 1.191141 1.205730 1.213773 1.235649 1.314862 1.322646 1.340476 1.369288 1.376163 1.412771 1.470422 1.679001 4.782118 4.785491 4.828771 6.348772 22.400843 22.433908 22.444611 22.560845 22.586308 22.590845 22.604043 22.636713 22.639002 22.648129 22.713927 31.488390 31.501465 31.529714 41.544958 166.731115 106.132870 29.119511 22.046638 22.046773 22.047951 15.958584 15.958462 15.957171 15.957092 15.958388 15.959288 15.956044 15.957909 15.957338 15.956691 15.956662 15.605965 14.668904 14.671735 14.674060 1.914138 1.733794 2.178123 2.161091 1.626209 1.505082 1.620673 1.458157 1.670945 1.603537 1.655373 1.511774 1.427915 1.422308 1.492099 1.250425 1.184800 1.174179 1.173763 1.167517 1.297356 1.300700 1.311996 1.084076 1.042864 1.124825 1.186360 1.140075 1.385315 1.846253 1.165248 1.191071 1.224036 1.382556 1.412083 1.445880 1.505138 1.454621 1.594527 1.831979 1.960013 1.297175 1.860082 1.963290 1.700945 1.347288 2.941859 2.098507 1.932995 2.231798 1.412595 1.658367 1.527873 1.457787 1.420571 1.280611 1.179380 1.193282 1.336541 1.268555 1.249270 1.349814 1.288774 1.337736 1.136172 1.322020 1.150610 1.365177 1.082693 1.108146 1.102294 1.175950 1.320524 1.183261 1.303663 1.360741 1.212435 1.132976 1.087414 1.498115 1.478414 1.392777 1.337506 1.537998 1.409649 1.365295 1.515875 1.563597 1.464704 1.420745 1.413734 1.770494 1.506619 1.399891 1.770984 1.846946 1.624669 1.930298 1.868516 2.194793 1.851236 2.113407 1.922732 2.188256 2.041957 2.205157 1.981847 2.010846 2.663894 2.018867 2.374376 2.163432 2.095605 2.053311 2.150180 2.307205 2.397529 2.082665 2.266162 2.063449 2.290087 2.218424 2.305036 2.380670 2.336183 2.293522 2.590110 2.696107 2.637649 2.548204 2.507015 2.709014 2.657500 2.833922 2.873343 3.065959 2.861781 2.953194 2.820714 3.001390 2.872849 2.838222 3.068654 2.796854 2.772528 2.885739 2.788061 2.682566 2.656565 2.620884 2.587753 2.628786 2.606686 2.685864 2.684962 2.679657 2.737297 2.689163 2.628117 2.631964 2.876067 2.970501 2.882788 3.645877 3.731848 3.753556 3.249730 5.075090 11.482642 11.528805 11.500667 25.535528 57.404645 57.415797 57.414920 57.399311 57.392601 57.394394 57.403024 57.378903 57.378292 57.386242 57.386503 80.072196 80.071102 80.076415 105.845519 431.542551 1.006376804720D+03 PT7556.400S 2018-01-30T02:19:28.000+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 P O N N N 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 1.280809 -0.638648 -0.467213 -0.456842 -0.493318 -0.031484 -0.010436 -0.449893 -0.436513 -0.727442 -0.726979 -0.354893 -0.345305 -0.427770 -0.211964 -0.192885 0.284184 0.270264 0.224632 0.263275 0.223657 0.259603 0.227012 0.217542 0.230726 0.214163 0.231210 0.229889 0.215659 0.260070 0.227731 0.245370 0.204498 0.222737 0.215307 0.223249 0.00000 -9.94444 -9.94273 -9.93253 -9.93047 -9.92610 -9.92243 -9.89652 -9.89578 -9.89432 -9.89167 -9.89119 -6.43608 -4.65261 -4.65195 -4.65149 -0.90242 -0.87546 -0.85343 -0.82793 -0.71561 -0.68396 -0.67488 -0.66340 -0.63227 -0.58020 -0.57811 -0.56390 -0.53114 -0.52693 -0.50380 -0.47443 -0.47029 -0.45207 -0.41862 -0.40645 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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 P O N N N 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 1.231043 -0.640445 -0.441714 -0.427683 -0.553508 -0.006038 -0.019284 -0.454131 -0.446708 -0.703962 -0.707337 -0.372801 -0.330972 -0.404983 -0.187120 -0.191153 0.251654 0.267659 0.240178 0.264880 0.237338 0.254791 0.226716 0.212392 0.229778 0.214043 0.229598 0.223888 0.210633 0.265281 0.260919 0.219718 0.202833 0.223208 0.207159 0.214131 0.00000 -1.46228136e-01 -8.69472858e-02 -5.71107534e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3717 -0.2210 -1.4516 1.5146 -92.9663 -94.7512 -111.9243 0.1400 2.1792 1.2134 6.9143 5.1294 -12.0437 0.1400 2.1792 1.2134 -3.2512 1.4824 -47.4591 -9.5658 13.3973 -1.9280 19.2554 9.4903 -3.8525 -1.6177 -2844.6504 -2016.1695 -768.2105 -48.5704 9.0582 -95.3388 -11.0312 -15.3965 -12.0997 -818.6801 -593.5996 -468.2368 -8.6836 3.7622 -23.6493 0 -1010.7928652 9.593E-9 9.08E-6 5.1406398,3.81357,-8.9542097,0.1040982,1.6201842,0.902136 C01 [X(C11H20N3O1P1)] -0.1462281 -0.0869473 -0.5711075 @ -0.000000334 -0.000001649 0.000047410 -0.000005716 -0.000003523 -0.000003515 -0.000006632 0.000031181 -0.000038052 -0.000007617 -0.000010905 -0.000009915 -0.000004553 -0.000016886 -0.000018783 -0.000003639 -0.000005623 0.000017045 -0.000003524 0.000001841 0.000002337 -0.000007435 0.000002372 -0.000002106 0.000002289 -0.000009446 -0.000004373 -0.000003232 -0.000001455 -0.000005746 0.000005415 0.000000107 -0.000002134 0.000015425 -0.000008833 0.000024669 0.000009853 0.000020110 -0.000014225 -0.000003927 -0.000003979 0.000008739 0.000004688 0.000000898 -0.000000969 0.000004665 0.000004258 0.000008454 -0.000000798 -0.000007072 -0.000009896 0.000000976 0.000000564 -0.000001707 0.000003996 0.000000742 -0.000000239 0.000000893 -0.000000720 -0.000001006 -0.000002947 -0.000001055 -0.000003853 0.000000782 0.000001161 -0.000002705 0.000001364 -0.000002406 -0.000002508 -0.000000540 0.000000504 -0.000004007 0.000003419 0.000000665 -0.000002913 0.000001300 -0.000003167 -0.000001725 0.000000277 0.000000052 -0.000004100 0.000001822 0.000001440 -0.000000703 -0.000005397 -0.000000038 -0.000001741 -0.000003306 0.000003200 -0.000002840 0.000004215 -0.000003963 0.000002943 0.000006047 -0.000000042 0.000009850 -0.000005204 0.000001025 0.000005372 -0.000003957 0.000004581 0.000004926 0.000000120 0.000004663 0.000002400 0.000001212 0.000001397 0.000005615 221.11096099999992 AuxInfo=1/0/N:10,11,16,15,14,13,12,8,9,6,7,5,3,4,2,1/E:(1,2)(8,9)(10,11)(13,14)/CRV:3.3,4.3,15.1,16.4/rA:36P4O1NNNCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3s6;s4s7;s6;s7;s5;s5;s12;s13;s14s15;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000246335 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H20N3OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.11096099999992 0 1 AuxInfo=1/0/N:10,11,16,15,14,13,12,8,9,6,7,5,3,4,2,1/E:(1,2)(8,9)(10,11)(13,14)/CRV:3.3,4.3,15.1,16.4/rA:36P4O1NNNCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3s6;s4s7;s6;s7;s5;s5;s12;s13;s14s15;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14128.inp" -scrdir="/scratch/" chk=000246335-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 000246335 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 31 16 14 14 14 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 30.9737634 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000350 0.000089 0.094107 0.028826 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.185304e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1317.8832165914 208 476 208 65 65 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 36 36 36 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 0 221.11096099999992 AuxInfo=1/0/N:10,11,16,15,14,13,12,8,9,6,7,5,3,4,2,1/E:(1,2)(8,9)(10,11)(13,14)/CRV:3.3,4.3,15.1,16.4/rA:36P4O1NNNCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3s6;s4s7;s6;s7;s5;s5;s12;s13;s14s15;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.612970 0.000000 1.788008 2.903551 0.000000 1.796991 2.897922 2.738325 0.000000 1.720622 2.779671 2.761495 2.796414 0.000000 2.854528 3.414640 1.520119 3.517953 4.186175 0.000000 2.831460 3.319804 4.158667 1.522721 3.627066 4.805959 0.000000 2.817619 3.268889 1.517895 4.112637 3.692557 1.518974 5.408188 0.000000 2.840641 3.302610 3.635444 1.521464 4.174507 3.835745 1.517393 4.785608 0.000000 4.108592 4.873578 2.574769 4.328124 5.303993 1.515514 5.667342 2.662028 4.533625 0.000000 4.082690 4.760193 5.293279 2.576147 4.458463 6.045921 1.515592 6.671848 2.658405 6.707584 0.000000 2.785569 3.121816 4.016662 3.955176 1.476579 5.331765 4.379918 4.620295 5.166785 6.587598 5.163525 0.000000 2.791087 4.155162 3.213130 3.286237 1.476446 4.725091 4.259946 4.303365 4.804410 5.506016 4.707373 2.523218 0.000000 3.893112 4.238220 4.635918 5.244094 2.477638 5.959258 5.861013 4.917970 6.531502 7.147119 6.610341 1.545458 3.011597 0.000000 4.029727 5.180992 4.271699 4.783674 2.472090 5.771142 5.694369 5.024318 6.294011 6.530295 6.080892 2.839027 1.515867 2.522470 0.000000 4.426898 5.216411 4.820756 5.522303 2.818715 6.259070 6.315426 5.263407 6.967416 7.203593 6.847451 2.518781 2.534188 1.518740 1.358388 0.000000 2.927018 3.033725 2.232774 3.484457 4.511605 1.100307 4.509809 2.214858 3.413399 2.228567 5.864026 5.522105 5.288211 6.324175 6.427555 6.833037 0.000000 2.874797 2.865197 4.476742 2.230625 3.592687 5.132149 1.100357 5.537353 2.214635 6.205012 2.231493 3.995893 4.519459 5.528886 5.828313 6.221903 4.722167 0.000000 3.686877 4.278466 2.202759 4.936058 4.224077 2.271467 6.316003 1.094877 5.724491 2.898902 7.485852 5.135745 4.560189 5.142046 5.027679 5.261435 3.149173 6.501690 0.000000 2.897197 2.802232 2.247442 4.440402 3.763457 2.246079 5.533915 1.097999 5.022423 3.575167 6.901227 4.376045 4.673793 4.656415 5.312489 5.297960 2.480186 5.445172 1.861199 0.000000 3.723667 4.340799 4.169270 2.207120 4.994256 4.203682 2.269982 5.358792 1.095190 4.543913 2.893291 6.102265 5.389163 7.425934 6.901941 7.713953 3.855233 3.149731 6.213781 5.750631 0.000000 2.933887 2.885066 3.699424 2.255837 4.491260 3.599613 2.240431 4.550600 1.098053 4.460144 3.566688 5.345452 5.361490 6.676749 6.785951 7.299163 2.898136 2.474166 5.576819 4.613230 1.861215 0.000000 4.289805 5.147801 3.023708 4.038270 5.549706 2.169383 5.279910 3.528446 4.044121 1.104994 6.177111 6.907733 5.671671 7.637208 6.847404 7.654872 2.592832 5.960878 3.886264 4.400812 3.817231 4.111680 0.000000 4.982215 5.504617 3.489960 5.287118 6.248255 2.167642 6.541779 3.173544 5.307021 1.106057 7.642709 7.452736 6.539316 7.957208 7.503807 8.088478 2.594561 7.016032 3.316178 3.935234 5.289793 5.063954 1.792869 0.000000 4.421087 5.401853 2.702889 4.714661 5.302696 2.163822 6.166138 2.801023 5.200250 1.103469 7.090947 6.621608 5.249211 6.998505 6.108267 6.843195 3.125504 6.745981 2.652946 3.857613 5.204053 5.280410 1.786158 1.794817 0.000000 4.955237 5.382718 6.225632 3.490248 5.425027 6.844457 2.167542 7.543838 3.165222 7.506994 1.106045 5.989930 5.774454 7.482374 7.120850 7.820426 6.526184 2.603743 8.415679 7.701445 3.302174 3.919120 6.918874 8.376160 7.983117 0.000000 4.409029 5.332532 5.289830 2.700875 4.819616 5.986848 2.164627 6.744765 2.800349 6.406964 1.103590 5.747109 4.799217 7.100518 6.203485 7.141991 5.918416 3.127921 7.475365 7.139520 2.652084 3.854467 5.756229 7.363853 6.720987 1.795095 0.000000 4.254126 4.995932 5.567746 3.031234 4.190818 6.539698 2.170097 6.951297 3.528566 7.274812 1.105126 4.716236 4.312570 6.105788 5.535679 6.267450 6.465333 2.590240 7.698360 7.149462 3.885750 4.395757 6.842787 8.265351 7.537703 1.791054 1.787132 0.000000 3.468535 3.838759 4.847898 4.220590 2.126193 6.193192 4.350304 5.624844 5.410701 7.392840 4.848106 1.111111 2.811255 2.178674 3.088607 2.870840 6.341840 3.939799 6.155849 5.431139 6.310430 5.719245 7.591004 8.311644 7.428680 5.609355 5.504385 4.204705 0.000000 2.743483 2.473823 4.140186 4.055683 2.102534 5.238453 4.311171 4.554824 5.014904 6.627763 5.301030 1.104186 3.438874 2.203063 3.891878 3.476900 5.229750 3.707796 5.218483 4.083999 6.043225 4.981998 6.975253 7.395534 6.820979 6.002812 6.003944 4.996003 1.794888 0.000000 2.814358 4.347751 2.627338 3.177444 2.104587 4.073159 4.432125 3.790582 4.645742 4.629406 4.935725 3.409466 1.107053 3.820901 2.159445 3.269566 4.787785 4.877840 3.939567 4.397975 5.078076 5.216891 4.788612 5.681712 4.265968 6.033209 4.820035 4.742983 3.849222 4.184526 0.000000 3.299885 4.662659 3.949538 3.234178 2.145748 5.399832 3.945834 5.209833 4.712437 6.091748 4.043454 3.027674 1.114257 3.741262 2.162377 3.241154 5.874909 4.310870 5.541931 5.597707 5.202575 5.440978 6.068419 7.168183 5.883593 5.102585 4.090319 3.505669 2.916592 3.936435 1.779521 0.000000 4.813346 4.939669 5.697863 6.111498 3.424442 6.983812 6.537539 5.925930 7.339921 8.217722 7.214964 2.182093 3.959162 1.108599 3.338770 2.166384 7.273686 6.077762 6.161570 5.552421 8.275349 7.456039 8.704806 9.005896 8.095899 8.005198 7.801506 6.617200 2.433269 2.615449 4.854250 4.528759 0.000000 3.909287 4.070658 4.383929 5.498490 2.853491 5.547604 6.249558 4.326457 6.698877 6.768269 7.185010 2.184277 3.542650 1.108790 3.132880 2.168314 5.922499 5.903687 4.479051 3.943910 7.606844 6.697621 7.393140 7.468642 6.630798 8.058552 7.650475 6.817685 3.084758 2.454964 4.111300 4.450332 1.778624 0.000000 4.916712 6.183506 4.935648 5.461560 3.463326 6.398566 6.414878 5.715751 6.981489 6.952730 6.630690 3.920192 2.226426 3.523818 1.098294 2.137101 7.152248 6.672019 5.574064 6.137758 7.466039 7.565673 7.226549 7.938950 6.390804 7.689525 6.607740 6.055404 4.054699 4.984571 2.552175 2.588120 4.234704 4.095137 0.000000 5.500453 6.238329 5.771967 6.607378 3.915385 7.172781 7.400945 6.081372 8.060714 8.057331 7.879020 3.508118 3.525258 2.252536 2.128234 1.098287 7.797232 7.296489 5.936295 6.104667 8.791562 8.389073 8.561253 8.906826 7.608472 8.846937 8.153923 7.245162 3.766585 4.400126 4.169985 4.159494 2.505135 2.732720 2.460432 0.000000 C11H20N3OP 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 0 221.11096099999992 AuxInfo=1/0/N:10,11,16,15,14,13,12,8,9,6,7,5,3,4,2,1/E:(1,2)(8,9)(10,11)(13,14)/CRV:3.3,4.3,15.1,16.4/rA:36P4O1NNNCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s3;s4;s3s6;s4s7;s6;s7;s5;s5;s12;s13;s14s15;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5423707 0.3939227 0.2867760 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= 9870 NPrTT= 48600 LenC2= 9146 LenP2D= 28948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.61D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 202 202 203 204 204 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1010.31608825066 -1010.06168496171 0.254403288952 -1010.46742891961 -0.405743957895 -1010.72539813335 -0.257969213745 -1010.78290782640 -0.057509693047 -1010.79127393540 -0.008366109005 -1010.79270282446 -0.001428889057 -1010.79286555858 -0.000162734120 -1010.79288940579 -0.000023847211 -1010.79289388803 -0.000004482235 -1010.79288960598 0.000004282048 -1010.79288786901 0.000001736968 -1010.79289031865 -0.000002449636 -1010.79289028756 0.000000031085 -1010.79289035854 -0.000000070975 -1010.79289035997 -0.000000001433 -1010.79289036022 -0.000000000247 -1010.79289036026 -0.000000000043 -1010.79289036026 -0.000000000004 -1010.79289036 19 1.006376723107e+03 -5.005693111790e+03 1.670640281731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812813. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.29D-15 1.00D-09 XBig12= 1.95D+02 5.06D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.29D-15 1.00D-09 XBig12= 8.28D+01 2.10D+00. 108 vectors produced by pass 2 Test12= 9.29D-15 1.00D-09 XBig12= 1.77D-01 5.53D-02. 108 vectors produced by pass 3 Test12= 9.29D-15 1.00D-09 XBig12= 5.97D-05 5.74D-04. 58 vectors produced by pass 4 Test12= 9.29D-15 1.00D-09 XBig12= 3.63D-09 4.22D-06. 5 vectors produced by pass 5 Test12= 9.29D-15 1.00D-09 XBig12= 3.49D-13 5.26D-08. 2 vectors produced by pass 6 Test12= 9.29D-15 1.00D-09 XBig12= 2.35D-16 1.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 497 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.697 2.576 161.771 -7.692 -2.361 139.406 282.395 6.836 246.068 -19.850 -7.122 281.518 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2503.100S 2018-01-30T02:30:09.000+01:00 -76.46462 -18.71832 -14.00871 -14.00840 -14.00216 -9.94441 -9.94273 -9.93253 -9.93046 -9.92610 -9.92243 -9.89654 -9.89580 -9.89433 -9.89167 -9.89118 -6.43608 -4.65261 -4.65195 -4.65149 -0.90242 -0.87545 -0.85343 -0.82793 -0.71561 -0.68396 -0.67488 -0.66339 -0.63226 -0.58020 -0.57811 -0.56390 -0.53113 -0.52692 -0.50380 -0.47443 -0.47029 -0.45208 -0.41862 -0.40645 -0.40407 -0.39755 -0.39567 -0.37583 -0.37237 -0.36760 -0.36078 -0.35760 -0.34420 -0.34111 -0.33055 -0.32734 -0.32453 -0.31193 -0.30580 -0.29917 -0.28737 -0.27872 -0.27437 -0.23822 -0.23232 -0.21052 -0.20478 -0.19432 -0.18344 -0.01139 -0.00414 0.03752 0.04237 0.04666 0.05736 0.07128 0.09304 0.09585 0.10107 0.10517 0.10868 0.11504 0.11867 0.12416 0.12882 0.13557 0.13962 0.14304 0.14740 0.16049 0.16410 0.16707 0.16944 0.17122 0.17436 0.17678 0.18152 0.18693 0.18934 0.19752 0.20663 0.21598 0.22352 0.22727 0.24074 0.24904 0.25810 0.25945 0.27006 0.27419 0.28212 0.28254 0.29388 0.29970 0.31219 0.31442 0.31522 0.32485 0.33486 0.34123 0.34435 0.35215 0.35398 0.37460 0.37940 0.38791 0.40316 0.41019 0.41307 0.41761 0.42262 0.44167 0.44216 0.45717 0.46151 0.46672 0.48148 0.51215 0.53119 0.54718 0.56247 0.57079 0.60341 0.61518 0.62366 0.64164 0.65455 0.67510 0.69192 0.72792 0.78086 0.78399 0.78639 0.81911 0.83809 0.86167 0.87133 0.88896 0.89275 0.90435 0.91449 0.93245 0.93994 0.96945 0.97604 0.98845 1.01242 1.02440 1.03347 1.05298 1.06462 1.07799 1.08286 1.08802 1.08853 1.11190 1.13247 1.15943 1.17160 1.17426 1.19115 1.20573 1.21377 1.23567 1.31487 1.32264 1.34047 1.36930 1.37616 1.41280 1.47041 1.67895 4.78211 4.78548 4.82879 6.34877 22.40083 22.43392 22.44462 22.56084 22.58632 22.59085 22.60404 22.63673 22.63901 22.64813 22.71391 31.48839 31.50148 31.52974 41.54492 166.73111 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 P O N N N 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 1.230750 -0.640331 -0.441846 -0.427568 -0.553590 -0.005730 -0.019276 -0.454012 -0.446689 -0.703941 -0.707448 -0.372594 -0.331145 -0.405122 -0.187003 -0.191253 0.251582 0.267711 0.240080 0.264917 0.237356 0.254766 0.226697 0.212376 0.229759 0.214059 0.229626 0.223919 0.210648 0.265241 0.260899 0.219753 0.202869 0.223238 0.207127 0.214175 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 P O N N N C C C C C C C C C C C 1.230750 -0.640331 -0.441846 -0.427568 -0.553590 0.245851 0.248436 0.050985 0.045434 -0.035109 -0.039845 0.103295 0.149507 0.020984 0.020124 0.022923 0.00000 1.72227043e-01 6.56054713e-02 -5.66444901e-01 1.82696956e+02 2.57617807e+00 1.61770514e+02 -7.69177471e+00 -2.36117016e+00 1.39405703e+02 -8.1172 -0.0015 0.0009 0.0010 2.9122 11.6036 21.8918 29.8792 40.3609 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0377 29.4878 40.3126 44.9719 64.8645 95.7880 104.3217 152.5637 163.3166 176.8936 191.8998 202.1187 226.8489 247.1124 270.2887 283.5527 313.0848 330.3148 378.8299 390.8039 393.6687 405.1581 451.2323 481.7295 505.2946 548.5400 609.2847 653.2537 673.1631 740.1344 755.4252 766.5968 835.8464 841.6611 871.9914 896.1722 897.6840 921.1735 950.5174 962.8220 967.4988 972.7412 976.0522 995.2986 1009.3710 1026.4779 1031.0743 1056.5565 1066.2054 1070.7589 1097.9788 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