Gaussian 09 GINC-KIMIK2033 CBGUSER 000278515 EM64L-G09RevD.01 25-Mar-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:16,13,17,12,14,9,15,11,6,8,7,10,5,4,2,3,1/CRV:8.3,11.3,12.3,14.2,15.1,16.1/rA:40OO1O1N2CCC3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s4s5;s6;s1s2s5;s7;s7;s9;s11;s1;s14;s15;s6;s6;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24786.inp" -scrdir="/scratch/" chk=000278515.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 000278515 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 15 10 4 8 6 7 8 10 9 18 19 11 12 20 21 13 22 23 14 24 25 26 27 28 29 30 16 31 32 17 33 34 35 36 37 38 39 40 1.374 1.4638 1.2079 1.1825 1.4948 1.5464 1.5296 1.5471 1.5451 1.5326 1.1095 1.1109 1.3419 1.4968 1.1213 1.1114 1.527 1.1075 1.1088 1.4992 1.0916 1.1009 1.099 1.1003 1.096 1.096 1.0965 1.5272 1.1121 1.1118 1.5146 1.105 1.1049 1.0961 1.0961 1.0964 1.0965 1.0966 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 3 6 6 6 7 7 8 5 5 5 9 9 18 5 5 11 4 4 4 5 5 20 6 6 6 13 13 22 1 1 2 7 7 14 7 7 7 25 25 26 9 9 9 28 28 29 11 11 11 16 16 31 1 1 1 17 17 33 14 14 14 35 35 36 15 15 15 38 38 39 1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 8 7 8 10 8 10 10 9 18 19 18 19 19 11 12 12 5 20 21 20 21 21 13 22 23 22 23 23 2 5 5 14 24 24 25 26 27 26 27 27 28 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 117.9731 116.8622 109.7416 111.7637 110.599 112.131 106.9669 105.4588 113.5419 109.4832 108.8706 110.1264 109.7694 104.6652 122.398 115.3938 122.1974 110.2028 107.0534 113.411 109.3186 110.7394 105.8969 111.2342 110.2923 109.9406 109.4771 109.7312 106.031 121.9876 110.5603 127.4484 123.9071 121.4023 114.6906 113.1034 111.7504 110.7163 106.4048 107.2554 107.2931 111.1086 111.7388 111.6704 107.3926 107.3296 107.363 112.8044 109.4228 109.7465 109.5714 109.5385 105.4974 109.9053 100.7943 108.4892 113.3887 112.6173 110.9157 111.6869 111.1175 111.6415 107.3489 107.5264 107.2861 111.3874 111.7521 110.9687 107.8089 107.3504 107.3609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 10 3 3 3 7 7 7 8 8 8 10 10 10 6 6 8 8 10 10 6 6 6 7 7 7 10 10 10 6 6 7 7 8 8 5 5 5 18 18 18 19 19 19 5 5 12 12 5 5 5 11 11 11 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 11 11 11 31 31 31 32 32 32 1 1 1 33 33 33 34 34 34 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 15 15 15 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 5 17 33 34 5 20 21 9 18 19 9 18 19 9 18 19 11 12 11 12 11 12 4 20 21 4 20 21 4 20 21 1 2 1 2 1 2 13 22 23 13 22 23 13 22 23 14 24 14 24 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 31 32 16 31 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 0.7268 -179.9265 -78.4146 161.6627 45.114 -142.649 98.5612 -17.8634 -64.9269 171.5503 57.6763 60.1197 -63.4031 -177.2771 177.2915 53.7687 -60.1053 102.0685 -76.762 -22.7663 158.4032 -137.9119 43.2576 53.1445 170.5402 -73.1577 176.8549 -65.7494 50.5526 -67.0844 50.3113 166.6133 18.504 -162.1941 -100.9645 78.3375 139.4957 -41.2023 177.1433 -61.1844 55.3897 -59.686 61.9863 178.5605 55.0375 176.7098 -66.716 -179.5872 0.5 -0.8357 179.2514 17.8183 137.8703 -102.5881 -161.0148 -40.9628 78.5788 179.6168 -60.4575 59.8171 57.471 177.3967 -62.3287 -58.508 61.4178 -178.3077 178.9806 -58.7727 56.5421 -1.1012 121.1455 -123.5397 -60.1646 179.9941 60.2629 177.6722 57.8309 -61.9002 62.3904 -57.4509 -177.182 -173.208 -52.5502 67.2491 -61.2686 59.3892 179.1885 65.7121 -173.6301 -53.8308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55041 LenC2= 10137 LenP2D= 32577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.07D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00220 0.00374 0.00393 0.00406 0.00437 0.00573 0.00590 0.00763 0.00780 0.00834 0.00851 0.01505 0.01694 0.02021 0.02887 0.03434 0.03625 0.04100 0.04448 0.04753 0.04830 0.04854 0.05055 0.05143 0.05465 0.05490 0.05515 0.05519 0.05537 0.05554 0.05645 0.05727 0.05878 0.05894 0.06989 0.07292 0.07953 0.08238 0.08713 0.09482 0.09916 0.11687 0.12082 0.12435 0.12911 0.13143 0.13818 0.14943 0.15657 0.15974 0.15987 0.15998 0.16000 0.16001 0.16001 0.16006 0.16012 0.16029 0.16048 0.16097 0.16245 0.16507 0.21596 0.21817 0.21957 0.22096 0.22220 0.22301 0.23993 0.25000 0.25208 0.26594 0.27066 0.28029 0.28298 0.29213 0.29334 0.29684 0.29763 0.30685 0.31136 0.31708 0.32267 0.32371 0.32404 0.32518 0.32582 0.32733 0.32900 0.33030 0.33158 0.33174 0.33296 0.33492 0.33607 0.33737 0.33805 0.34013 0.34077 0.34085 0.34092 0.34105 0.34121 0.34124 0.34151 0.34848 0.35405 0.37473 0.38526 0.53708 0.57866 0.78688 1.02972 RFO step: Lambda=-8.16454695D-08. 1 2 3 0.00170940 0.00000132 0.00000000 0.00000071 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.62813 2.83350 2.36818 2.40216 2.86438 2.96281 2.93327 2.93464 2.93817 2.91922 2.09441 2.08492 2.57755 2.87938 2.09694 2.08583 2.91842 2.09405 2.09337 2.87470 2.07472 2.08141 2.08717 2.09530 2.08869 2.09104 2.09058 2.91801 2.09784 2.09923 2.89326 2.08163 2.08616 2.08979 2.08784 2.08956 2.08989 2.08617 2.08362 2.02906 1.97652 1.95067 1.91211 1.95109 1.94977 1.84881 1.84844 1.99636 1.88623 1.90941 1.91470 1.90584 1.84521 2.14235 2.03693 2.10340 1.89215 1.82881 1.92596 1.89828 1.98297 1.92889 1.94761 1.92855 1.91253 1.90077 1.91482 1.85735 2.14752 1.96442 2.17063 2.17897 2.09795 2.00621 1.96317 1.94118 1.93266 1.89085 1.86527 1.86644 1.94286 1.93860 1.93908 1.88212 1.88003 1.87839 1.96868 1.91526 1.91921 1.91018 1.90821 1.83772 1.94087 1.80222 1.88805 1.95832 1.94338 1.92512 1.93755 1.94215 1.93689 1.88163 1.88200 1.88111 1.91014 1.93807 1.93445 1.88670 1.88680 1.90636 0.01561 3.12064 -1.46012 2.71957 0.67915 -2.43022 1.82827 -0.24831 -1.09708 3.04806 1.04697 1.07364 -1.06440 -3.06550 3.11708 0.97904 -1.02205 2.12583 -1.04975 -0.02367 3.08393 -2.02842 1.07918 0.96021 2.93937 -1.18763 3.13146 -1.17257 0.98362 -1.14675 0.83241 2.98860 0.46375 -2.71497 -1.66491 1.43955 2.54522 -0.63351 3.05681 -1.10877 0.93243 -1.10389 1.01371 3.05491 0.91082 3.02842 -1.21356 3.12602 -0.00304 0.01967 -3.10938 0.37311 2.49774 -1.71265 -2.80166 -0.67704 1.39576 3.13469 -1.05091 1.03943 1.00104 3.09862 -1.09422 -1.02544 1.07215 -3.12070 3.11118 -1.03737 0.97621 -0.04236 2.09228 -2.17733 -1.04510 -3.14088 1.04764 3.10060 1.00482 -1.08985 1.09604 -0.99974 -3.09441 -3.05076 -0.96924 1.15302 -1.04203 1.03949 -3.12143 1.12541 -3.07625 -0.95399 -0.00013 -0.00002 -0.00007 -0.00004 0.00009 -0.00001 0.00006 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 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0.00004 -0.00011 0.00002 -0.00013 -0.00014 -0.00014 -0.00018 -0.00011 -0.00011 -0.00016 -0.00026 -0.00026 -0.00030 -0.00021 -0.00027 0.00001 -0.00005 0.00000 -0.00009 -0.00011 -0.00022 -0.00030 -0.00033 0.00059 0.00057 0.00057 0.00058 0.00056 0.00057 0.00063 0.00062 0.00062 -0.00034 -0.00039 -0.00042 -0.00029 -0.00033 -0.00036 -0.00001 0.00000 0.00002 0.00006 0.00007 0.00009 0.00008 0.00009 0.00012 -0.00028 -0.00019 -0.00026 -0.00033 -0.00025 -0.00032 -0.00017 -0.00009 -0.00016 2.62798 2.83340 2.36809 2.40213 2.86469 2.96279 2.93343 2.93448 2.93811 2.91919 2.09445 2.08494 2.57754 2.87937 2.09692 2.08588 2.91841 2.09406 2.09338 2.87463 2.07471 2.08134 2.08719 2.09529 2.08867 2.09103 2.09056 2.91800 2.09785 2.09923 2.89322 2.08162 2.08617 2.08978 2.08782 2.08955 2.08988 2.08614 2.08363 2.02916 1.97631 1.95083 1.91193 1.95109 1.94978 1.84885 1.84842 1.99632 1.88624 1.90953 1.91476 1.90583 1.84507 2.14228 2.03706 2.10334 1.89220 1.82877 1.92594 1.89863 1.98293 1.92859 1.94764 1.92855 1.91254 1.90076 1.91483 1.85731 2.14748 1.96435 2.17072 2.17893 2.09792 2.00627 1.96323 1.94112 1.93272 1.89078 1.86529 1.86642 1.94287 1.93858 1.93907 1.88211 1.88004 1.87841 1.96873 1.91519 1.91925 1.91015 1.90822 1.83771 1.94077 1.80220 1.88804 1.95837 1.94335 1.92522 1.93758 1.94213 1.93689 1.88162 1.88200 1.88109 1.91025 1.93809 1.93440 1.88670 1.88675 1.90631 0.01555 3.12044 -1.46060 2.71910 0.67857 -2.43098 1.82710 -0.24910 -1.09573 3.04936 1.04837 1.07498 -1.06311 -3.06410 3.11829 0.98020 -1.02079 2.12771 -1.04809 -0.02169 3.08569 -2.02644 1.08095 0.95982 2.93914 -1.18801 3.13114 -1.17272 0.98331 -1.14703 0.83229 2.98833 0.46399 -2.71487 -1.66488 1.43944 2.54524 -0.63363 3.05667 -1.10891 0.93224 -1.10400 1.01360 3.05475 0.91057 3.02817 -1.21386 3.12581 -0.00331 0.01968 -3.10944 0.37311 2.49765 -1.71276 -2.80188 -0.67734 1.39543 3.13528 -1.05034 1.04000 1.00162 3.09918 -1.09366 -1.02480 1.07276 -3.12008 3.11084 -1.03776 0.97579 -0.04264 2.09195 -2.17769 -1.04510 -3.14088 1.04766 3.10066 1.00489 -1.08976 1.09613 -0.99964 -3.09429 -3.05104 -0.96943 1.15276 -1.04236 1.03925 -3.12175 1.12524 -3.07634 -0.95415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000016 0.006002 0.001710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.244442e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 15 10 4 8 6 7 8 10 9 18 19 11 12 20 21 13 22 23 14 24 25 26 27 28 29 30 16 31 32 17 33 34 35 36 37 38 39 40 1.3907 1.4994 1.2532 1.2712 1.5158 1.5679 1.5522 1.5529 1.5548 1.5448 1.1083 1.1033 1.364 1.5237 1.1097 1.1038 1.5444 1.1081 1.1078 1.5212 1.0979 1.1014 1.1045 1.1088 1.1053 1.1065 1.1063 1.5441 1.1101 1.1109 1.531 1.1015 1.1039 1.1059 1.1048 1.1057 1.1059 1.104 1.1026 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 3 6 6 6 7 7 8 5 5 5 9 9 18 5 5 11 4 4 4 5 5 20 6 6 6 13 13 22 1 1 2 7 7 14 7 7 7 25 25 26 9 9 9 28 28 29 11 11 11 16 16 31 1 1 1 17 17 33 14 14 14 35 35 36 15 15 15 38 38 39 1 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 8 7 8 10 8 10 10 9 18 19 18 19 19 11 12 12 5 20 21 20 21 21 13 22 23 22 23 23 2 5 5 14 24 24 25 26 27 26 27 27 28 29 30 29 30 30 16 31 32 31 32 32 17 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.2569 113.2463 111.7653 109.5556 111.7894 111.7137 105.9293 105.9078 114.383 108.0732 109.4012 109.7043 109.1964 105.723 122.7477 116.7074 120.516 108.4119 104.7831 110.3493 108.7636 113.6158 110.5171 111.5899 110.4979 109.5799 108.9063 109.7111 106.4184 123.0436 112.5527 124.3677 124.8456 120.2035 114.9474 112.4811 111.2215 110.7335 108.3375 106.872 106.939 111.3178 111.0734 111.1011 107.8375 107.7177 107.6239 112.7969 109.7363 109.9627 109.445 109.3325 105.2933 111.2038 103.2597 108.1774 112.2032 111.3475 110.301 111.0132 111.277 110.9753 107.8097 107.8307 107.7795 109.4428 111.0434 110.8355 108.0997 108.1055 109.2261 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 10 10 10 3 3 3 7 7 7 8 8 8 10 10 10 6 6 8 8 10 10 6 6 6 7 7 7 10 10 10 6 6 7 7 8 8 5 5 5 18 18 18 19 19 19 5 5 12 12 5 5 5 11 11 11 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 11 11 11 31 31 31 32 32 32 1 1 1 33 33 33 34 34 1 1 1 1 1 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 15 15 15 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 5 17 33 34 5 20 21 9 18 19 9 18 19 9 18 19 11 12 11 12 11 12 4 20 21 4 20 21 4 20 21 1 2 1 2 1 2 13 22 23 13 22 23 13 22 23 14 24 14 24 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 31 32 16 31 32 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 0.8944 178.7994 -83.6589 155.82 38.9124 -139.2414 104.7521 -14.2269 -62.8581 174.6411 59.987 61.5149 -60.9858 -175.6399 178.5957 56.095 -58.5591 121.8011 -60.1464 -1.3564 176.6961 -116.2201 61.8324 55.016 168.4137 -68.046 179.4192 -67.1832 56.3572 -65.7039 47.6938 171.2341 26.571 -155.5566 -95.3924 82.48 145.8303 -36.2972 175.1423 -63.528 53.4241 -63.2482 58.0815 175.0336 52.1863 173.516 -69.5319 179.1076 -0.1741 1.1272 -178.1546 21.3778 143.11 -98.1276 -160.5236 -38.7914 79.9711 179.6045 -60.2129 59.5549 57.3552 177.5378 -62.6944 -58.7532 61.4294 -178.8028 178.2577 -59.4367 55.9326 -2.4269 119.8787 -124.752 -59.8796 -179.959 60.0252 177.6513 57.5719 -62.4438 62.7986 -57.2808 -177.2965 -174.7956 -55.5332 66.0633 -59.7039 59.5586 -178.8449 64.4812 -176.2564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:16,13,17,12,14,9,15,11,6,8,7,10,5,4,2,3,1/CRV:8.3,11.3,12.3,14.2,15.1,16.1/rA:40OO1O1N2CCC3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s4s5;s6;s1s2s5;s7;s7;s9;s11;s1;s14;s15;s6;s6;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259488 0.000000 4.894993 4.451540 0.000000 3.755370 3.316785 1.182473 0.000000 2.401293 2.473084 3.496668 2.495026 0.000000 2.613829 3.692075 3.720965 2.926751 1.546417 0.000000 3.260671 3.150183 4.746904 3.861615 1.529602 2.515761 0.000000 3.570604 2.870189 2.286889 1.494766 1.547115 2.561081 2.552698 0.000000 4.139595 4.995096 3.909003 3.521864 2.575588 1.532624 3.080486 3.080935 0.000000 1.373966 1.207943 4.122730 2.947056 1.545095 2.541653 2.471105 2.460733 3.927793 0.000000 4.569411 4.116958 5.000751 4.351707 2.517949 3.430774 1.341938 2.891392 3.459771 3.638743 0.000000 3.142686 3.475412 6.031532 5.033425 2.558065 3.209712 1.496789 3.882280 3.984653 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2.811473 2.728141 5.194553 3.884146 6.509840 4.694495 1.763048 0.000000 3.942642 2.427588 2.906257 2.094569 2.179813 3.500809 2.859969 1.109654 4.154900 2.584942 2.907138 4.261029 5.620080 4.312946 4.925412 4.856674 5.568341 3.713836 4.334530 0.000000 4.585854 3.883704 2.420351 2.163203 2.236809 2.904878 2.843975 1.103776 2.865095 3.479992 2.790612 4.308919 4.325562 4.201435 5.883308 4.671953 6.644077 3.261398 3.917365 1.818849 0.000000 4.855125 5.217457 3.097572 3.100592 2.907227 2.193890 3.593990 2.787645 1.108124 4.322152 4.005474 4.570897 2.173017 5.241026 6.309215 5.952582 7.243194 2.518099 3.095466 3.861687 2.295182 0.000000 4.641809 5.292567 4.597462 4.231380 2.814729 2.181846 2.758976 3.399934 1.107765 4.271647 3.240113 3.327656 2.183165 4.164628 6.136441 5.116937 6.763410 3.096880 2.570466 4.326608 3.019412 1.774544 0.000000 4.979132 3.990782 4.483183 3.954166 2.778946 3.939145 2.138349 2.462144 3.993014 3.805714 1.097897 3.514145 5.512701 2.220000 6.167569 2.618329 6.433302 4.687154 4.592183 2.360719 2.158649 3.850170 3.541774 0.000000 2.726502 4.031147 6.109931 5.100080 2.704256 2.744989 2.195058 4.222965 3.563463 3.000494 3.409937 1.101434 4.331592 4.059978 3.873160 5.570047 3.962461 3.631020 2.064687 4.687710 4.645413 4.477595 3.289898 4.314892 0.000000 4.283054 4.903970 6.814580 5.935040 3.483768 3.839886 2.181716 4.707132 4.125122 4.119533 2.720076 1.104485 5.041187 2.719260 5.385684 4.226553 5.191733 4.898561 3.475578 5.031950 4.826807 4.906061 3.382607 3.792287 1.788438 0.000000 3.261813 3.668933 6.694708 5.602126 3.199505 3.982502 2.178823 4.488083 4.836170 3.129920 2.972826 1.108784 5.885487 3.262516 4.041426 4.757631 3.593919 4.835492 3.611165 4.537384 4.976114 5.540201 4.410068 3.961745 1.775234 1.778452 0.000000 6.139454 7.206441 5.351259 5.386086 4.806481 3.522013 5.193038 5.186458 2.201771 6.093621 5.751799 5.566710 1.105285 6.645290 7.560114 7.472195 8.452074 3.831576 3.760392 6.268072 4.761717 2.511721 2.532827 5.902051 5.163363 5.589611 6.649869 0.000000 4.970829 6.491739 5.724162 5.372452 4.264331 2.821195 4.629105 5.134989 2.199628 5.268238 5.532574 4.593166 1.106532 6.418872 6.299530 7.548669 7.114533 3.211830 2.538883 6.167275 5.052795 3.102244 2.546943 5.952342 3.916294 4.712230 5.602991 1.787553 0.000000 5.150285 6.410228 4.589960 4.515676 4.311438 2.816289 5.162460 4.737050 2.199794 5.289809 6.007928 5.554123 1.106287 7.162930 6.445866 8.138462 7.552749 2.636194 3.057207 5.834956 4.647029 2.543492 3.109675 6.135042 4.948901 5.900876 6.521160 1.785992 1.785930 0.000000 5.591711 4.977248 7.188811 6.380277 4.349588 5.441873 2.883292 4.907592 5.714173 4.831072 2.164967 2.969764 7.014210 1.110131 6.479693 2.181308 6.058528 6.404459 5.520714 4.679911 4.933030 6.059267 4.947698 2.947017 4.068666 2.753893 2.836355 7.452972 7.008249 7.829143 0.000000 5.939923 5.778242 7.040507 6.408655 4.348815 5.017081 2.866224 4.942554 4.843153 5.291439 2.168414 2.942555 5.981064 1.110863 7.095104 2.180396 6.911256 6.084776 5.093929 5.074447 4.671976 5.231154 3.870822 2.975312 3.887024 2.277587 3.389021 6.223360 5.969321 6.931762 1.765488 0.000000 2.054107 3.755163 6.555350 5.396058 4.482369 4.498709 5.255670 5.557307 6.001486 3.278626 6.518694 4.930595 6.475423 7.565349 1.101549 8.926535 2.198216 4.255477 4.012480 5.768734 6.534624 6.622979 6.476499 7.005924 4.259780 5.926525 4.753109 7.576904 6.196070 6.326653 7.347525 7.805318 0.000000 2.121259 2.458060 5.803084 4.598704 4.082519 4.631357 4.947181 4.784037 6.166469 2.582042 5.997961 5.034768 6.984130 7.126025 1.103949 8.307430 2.189371 4.364804 4.530719 4.693182 5.867139 6.547929 6.625406 6.284625 4.713574 6.127582 4.737221 8.049704 6.952692 6.854741 6.884389 7.613281 1.809956 0.000000 7.331382 6.499232 6.726391 6.447729 5.207528 6.063780 4.126996 5.008868 5.630861 6.300339 2.825048 4.966542 6.926898 2.198177 8.522090 1.105868 8.536265 6.960792 6.557956 4.938937 4.381980 5.502375 4.795555 2.639424 5.909173 4.632260 5.395845 6.964505 7.290557 7.776333 3.107777 2.550308 9.343147 8.761314 0.000000 7.822745 6.986486 8.136079 7.660499 6.073552 7.052600 4.726877 6.157086 6.843087 6.893166 3.512533 5.151994 8.114729 2.200730 8.838876 1.104838 8.538020 8.020721 7.339957 5.928270 5.760961 6.918028 5.935446 3.708902 6.204589 4.674476 5.284171 8.241647 8.284617 9.016441 2.521394 2.518171 9.708364 9.149735 1.786338 0.000000 7.052046 5.793747 6.889307 6.424846 5.212378 6.427811 4.141964 4.979393 6.408025 5.918087 2.825542 4.984188 7.850178 2.197605 8.013664 1.105745 7.855255 7.249667 6.901864 4.533106 4.668154 6.308421 5.713556 2.612147 6.033274 4.887277 5.063606 8.098047 8.175883 8.599187 2.548675 3.106838 8.962538 8.131571 1.787309 1.785895 0.000000 3.450537 4.102734 8.111089 6.853819 5.600331 6.167378 5.855735 6.649362 7.651891 4.191937 6.882217 5.319021 8.393813 7.585275 2.166655 8.891329 1.105923 6.221327 5.693922 6.482738 7.653482 8.271611 7.846011 7.468737 5.020336 6.238316 4.619289 9.451270 8.068495 8.462494 7.018490 7.956370 2.532952 2.552573 9.570110 9.502234 8.797993 0.000000 2.735920 3.954193 7.712927 6.464978 4.686158 5.113090 4.665929 6.003880 6.471824 3.606414 5.775043 3.814829 7.164346 6.366232 2.185548 7.796834 1.103951 5.417808 4.461765 6.021606 6.872713 7.235781 6.517279 6.538308 3.431696 4.637871 3.170590 8.172971 6.720493 7.402890 5.846704 6.553281 2.555368 3.107849 8.441550 8.357827 7.900238 1.788956 0.000000 2.815328 2.798645 7.112160 5.844999 4.359892 5.270808 4.390310 5.344778 6.670538 3.034937 5.259098 4.026511 7.663518 5.922580 2.181910 7.162456 1.102605 5.530328 4.971810 5.052232 6.294150 7.211500 6.720900 5.831498 4.044003 4.969836 3.236212 8.652592 7.459249 7.885445 5.342378 6.406582 3.110758 2.509863 7.871904 7.786212 7.024093 1.787932 1.798917 0.000000 0.4010088 0.3451228 0.2675149 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 55041 LenC2= 10094 LenP2D= 32320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.20D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -788.007804093730 -788.066183134419 -0.058379040689 -786.073855478001 1.992327656418 -788.334003338557 -2.260147860556 -788.382323973815 -0.048320635258 -788.447222832846 -0.064898859031 -788.456505526820 -0.009282693974 -788.457863921681 -0.001358394861 -788.457887844570 -0.000023922889 -788.457906651956 -0.000018807385 -788.457937680984 -0.000031029028 -788.457953981551 -0.000016300567 -788.457961108669 -0.000007127118 -788.458320875540 -0.000359766871 -788.458321176314 -0.000000300774 -788.458321239717 -0.000000063403 -788.458321630262 -0.000000390545 -788.458321658669 -0.000000028407 -788.458321661005 -0.000000002336 -788.458321661114 -0.000000000109 -788.458321661098 0.000000000015 -788.458321661136 -0.000000000038 -788.458321661 22 7.855674587031e+02 -4.477487948532e+03 1.584272806619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.32685453e-01 -8.15516521e-01 1.21309867e+00 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 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 -0.001900074 0.011591806 0.012924154 0.004669720 -0.038537926 -0.056677673 -0.046080553 0.105268110 -0.060243388 0.056984138 -0.099411017 0.057507892 0.007949178 -0.001677967 -0.010613549 0.004034763 0.003603183 0.006578682 0.013252409 0.005277574 -0.003669499 -0.024932233 -0.012545272 0.001232927 -0.004031696 -0.001293897 -0.001476859 -0.009058820 0.035608140 0.041036600 -0.013098226 0.000008614 -0.004628182 0.001569769 -0.006028529 0.011649966 -0.001994811 0.004171601 0.001403416 -0.001685080 -0.007236476 0.006032181 0.008005163 0.005204449 0.002442334 -0.004503743 -0.001946380 0.000156395 -0.001004873 -0.010658360 -0.002013331 -0.001619970 -0.000111068 -0.001349733 -0.002869879 0.001985509 -0.002799657 0.005234144 0.004400717 0.004846669 0.005744747 0.006432719 -0.003183937 -0.000198576 0.001446905 -0.000228423 0.001339143 0.000503829 -0.000304544 -0.000056900 0.001717963 -0.002911269 0.000726650 0.001083143 -0.001224308 -0.004154267 -0.002130972 0.002051901 0.000636496 -0.005354712 -0.001116063 -0.004863514 0.004149950 0.001464629 0.001604464 -0.004003872 0.005305915 0.005132991 0.003286155 -0.002144855 -0.000978908 0.000419488 0.001163460 -0.000683786 -0.001282400 -0.000192926 0.004699924 -0.004906245 -0.002835177 0.001874443 -0.001632874 0.000706312 -0.001072561 0.006215697 0.001718690 -0.004418577 -0.003633190 0.001991192 0.000997847 -0.000594686 -0.006171199 0.005832475 -0.001449914 0.000279472 -0.000854151 0.001763922 0.005496873 -0.000227266 0.000296283 -0.002205092 0.105268110 0.019141170 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -788.480385926814 -788.480435958619 -0.000050031806 -788.480432110731 0.000003847888 -788.480437128726 -0.000005017995 -788.480438018181 -0.000000889455 -788.480438044702 -0.000000026520 -788.480438052163 -0.000000007461 -788.480438052517 -0.000000000354 -788.480438052507 0.000000000010 -788.480438052541 -0.000000000034 -788.480438053 10 7.845716849204e+02 -4.436989712930e+03 1.564716935920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 939524096 MDV= 664728141 LenX= 664728141 LenY= 664681044 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13240 0.85926 0.94933 0.91046 1.03257 1.20242 1.17912 0.22074 0.41441 0.37091 1.13252 0.85915 0.97423 0.85818 1.23684 1.07249 1.07120 0.42558 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0.75141 0.60826 0.74895 0.84010 0.98259 0.10302 0.06707 0.17196 1.17425 0.81435 0.72396 0.69893 0.88160 0.92065 0.90015 0.16853 0.23213 0.19895 1.17423 0.81440 0.72752 0.67702 0.92890 0.85994 0.93038 0.22229 0.11583 0.21811 0.51106 0.25416 0.51433 0.26985 0.49809 0.21352 0.50951 0.23267 0.51582 0.26654 0.51332 0.27165 0.51875 0.25932 0.51125 0.24759 0.51012 0.26211 0.50627 0.25737 0.51111 0.27047 0.51089 0.28118 0.51042 0.27332 0.51007 0.27142 0.51042 0.27598 0.51603 0.26014 0.51002 0.25041 0.51067 0.27313 0.51117 0.26884 0.51063 0.27091 0.50688 0.27196 0.50888 0.26803 0.50813 0.23898 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 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 -0.271625 -0.233171 -0.184051 0.068156 0.077440 -0.425400 0.350707 -0.599993 -0.373831 0.223894 -0.287434 -0.826926 -0.698273 -0.421998 -0.261985 -0.713496 -0.668623 0.234783 0.215812 0.288394 0.257816 0.217638 0.215037 0.221932 0.241159 0.227770 0.236369 0.218420 0.207932 0.216266 0.218511 0.213597 0.223826 0.239573 0.216195 0.219993 0.218462 0.221155 0.223088 0.252884 0.00000 -3.01955114e-01 -1.00342335e+00 1.34709684e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7675 -2.5504 3.4240 4.3379 -93.7266 -109.6424 -110.3840 -4.1634 5.0772 2.6776 10.8577 -5.0580 -5.7997 -4.1634 5.0772 2.6776 56.8667 -65.0745 -23.0964 8.7922 -36.2676 -3.6963 -4.3306 -24.2303 20.0213 0.9097 -2780.0495 -2448.6851 -1226.0250 -38.6747 13.9034 -6.0624 88.6196 23.5017 35.8960 -842.4845 -707.8254 -678.1159 -8.3043 15.0735 4.8603 0 -788.4804381 6.48E-9 2.532E-5 8.0724326,-3.7605067,-4.3119259,-3.0954095,3.7747703,1.9907658 C01 [X(C13H23N1O3)] -0.3019551 -1.0034233 1.3470968 @ -0.000089028 -0.000021097 -0.000091501 -0.000003394 0.000027077 0.000073651 -0.000009570 -0.000039595 0.000015686 0.000086855 0.000081888 -0.000037725 0.000019199 0.000022185 0.000004914 -0.000030229 -0.000005783 -0.000039532 -0.000038202 -0.000025493 0.000014796 -0.000019444 -0.000077657 0.000033455 -0.000002865 -0.000016838 0.000015194 0.000100453 -0.000003555 0.000003677 -0.000014534 -0.000029434 -0.000001835 0.000017640 0.000011251 -0.000002485 -0.000012463 0.000008388 -0.000000875 0.000010109 0.000018674 -0.000008723 0.000024575 0.000022184 0.000023382 0.000009969 -0.000012047 -0.000000395 0.000025769 0.000041130 0.000023284 0.000010523 0.000005054 0.000001080 0.000017119 0.000004211 0.000018876 -0.000015627 0.000027422 -0.000004313 -0.000015024 -0.000006363 -0.000013047 0.000000475 0.000007777 -0.000008609 -0.000011712 0.000000122 -0.000008942 0.000008362 -0.000003978 -0.000001105 -0.000017907 -0.000001602 -0.000001568 -0.000005719 0.000001072 0.000004350 -0.000000777 -0.000002382 0.000006031 -0.000012278 -0.000003799 -0.000005614 -0.000012326 0.000001364 -0.000002674 -0.000016920 0.000003346 -0.000004747 0.000008207 -0.000006760 -0.000006664 -0.000001356 -0.000010951 -0.000003695 -0.000011130 0.000013115 0.000012090 -0.000006830 -0.000000606 0.000004546 -0.000001471 -0.000011458 -0.000011344 0.000008542 -0.000007929 -0.000008782 0.000006070 -0.000011516 -0.000007772 -0.000004343 -0.000004063 0.000009950 0.000000338 0.000004272 0.000002815 -0.000001055 0.000002374 0.000004164 218.1439999999999 AuxInfo=1/0/N:16,13,17,12,14,9,15,11,6,8,7,10,5,4,2,3,1/CRV:8.3,11.3,12.3,14.2,15.1,16.1/rA:40OO1O1N2CCC3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s4s5;s6;s1s2s5;s7;s7;s9;s11;s1;s14;s15;s6;s6;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000278515 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:16,13,17,12,14,9,15,11,6,8,7,10,5,4,2,3,1/CRV:8.3,11.3,12.3,14.2,15.1,16.1/rA:40OO1O1N2CCC3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s4s5;s6;s1s2s5;s7;s7;s9;s11;s1;s14;s15;s6;s6;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25584.inp" -scrdir="/scratch/" chk=000278515-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 000278515 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 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 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 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 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| 0.000497 0.000099 0.100659 0.027357 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.558384e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1299.2206333882 216 500 216 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:16,13,17,12,14,9,15,11,6,8,7,10,5,4,2,3,1/CRV:8.3,11.3,12.3,14.2,15.1,16.1/rA:40OO1O1N2CCC3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s4s5;s6;s1s2s5;s7;s7;s9;s11;s1;s14;s15;s6;s6;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324937 0.000000 5.057402 4.453709 0.000000 3.842093 3.225773 1.271167 0.000000 2.451587 2.487519 3.525936 2.489201 0.000000 2.748508 3.744464 3.668054 2.889683 1.567853 0.000000 3.249488 3.181267 4.797249 3.884160 1.552219 2.583093 0.000000 3.657016 2.834609 2.331168 1.515762 1.552947 2.549464 2.569952 0.000000 4.273463 5.048758 3.867175 3.547852 2.616157 1.544783 3.153100 3.095954 0.000000 1.390744 1.253187 4.183147 2.928412 1.554812 2.585603 2.480231 2.480462 3.983593 0.000000 4.512327 3.889418 5.092293 4.382756 2.561325 3.666305 1.363982 2.879961 3.839685 3.528150 0.000000 3.216219 3.854610 6.099365 5.106840 2.618583 3.153262 1.523700 3.969913 3.814605 3.043398 2.508533 0.000000 5.084806 6.291664 4.843135 4.675275 3.975824 2.554815 4.523206 4.534475 1.544359 5.138532 5.291017 4.847346 0.000000 5.660287 5.092659 6.566423 5.899821 3.995572 4.974652 2.558449 4.391227 4.993840 4.813612 1.521227 3.007651 6.313084 0.000000 1.499421 2.753246 6.108827 4.878054 3.841310 4.221981 4.530193 4.866173 5.757064 2.455097 5.707129 4.330305 6.482066 6.743469 0.000000 6.982708 6.073888 7.035939 6.572460 5.097422 6.123498 3.855965 5.076348 5.945990 5.974347 2.553200 4.533433 7.294924 1.544147 8.052439 0.000000 2.500601 3.283066 7.267736 6.001494 4.551141 5.153132 4.759662 5.676244 6.611594 3.212537 5.818626 4.238965 7.414256 6.559661 1.531045 7.896218 0.000000 2.807966 3.833978 3.214262 2.485933 2.182818 1.108317 3.521247 2.769129 2.183860 2.773391 4.571877 4.128062 2.825911 5.963036 4.116400 7.046848 5.307670 0.000000 2.473645 4.062387 4.727816 3.873640 2.196503 1.103291 2.821344 3.504870 2.173570 2.812025 4.076590 2.811473 2.728141 5.194552 3.884145 6.509840 4.694495 1.763049 0.000000 3.942641 2.427588 2.906258 2.094569 2.179812 3.500809 2.859969 1.109654 4.154900 2.584942 2.907137 4.261029 5.620079 4.312946 4.925412 4.856674 5.568341 3.713836 4.334530 0.000000 4.585854 3.883704 2.420352 2.163203 2.236809 2.904879 2.843975 1.103776 2.865096 3.479993 2.790612 4.308920 4.325562 4.201435 5.883308 4.671952 6.644077 3.261399 3.917365 1.818849 0.000000 4.855125 5.217458 3.097572 3.100591 2.907226 2.193889 3.593990 2.787645 1.108124 4.322151 4.005474 4.570897 2.173017 5.241025 6.309214 5.952582 7.243193 2.518099 3.095465 3.861687 2.295182 0.000000 4.641809 5.292567 4.597462 4.231380 2.814729 2.181846 2.758975 3.399934 1.107765 4.271646 3.240113 3.327656 2.183165 4.164627 6.136440 5.116937 6.763410 3.096880 2.570465 4.326607 3.019413 1.774544 0.000000 4.979133 3.990783 4.483184 3.954166 2.778947 3.939146 2.138349 2.462145 3.993015 3.805715 1.097896 3.514146 5.512702 2.220000 6.167569 2.618329 6.433303 4.687155 4.592183 2.360719 2.158649 3.850171 3.541774 0.000000 2.726502 4.031147 6.109931 5.100079 2.704256 2.744989 2.195057 4.222965 3.563462 3.000494 3.409936 1.101434 4.331593 4.059977 3.873160 5.570046 3.962461 3.631020 2.064687 4.687709 4.645413 4.477595 3.289898 4.314892 0.000000 4.283054 4.903970 6.814579 5.935039 3.483768 3.839886 2.181716 4.707132 4.125121 4.119533 2.720076 1.104484 5.041187 2.719259 5.385684 4.226553 5.191733 4.898561 3.475577 5.031949 4.826806 4.906060 3.382606 3.792286 1.788438 0.000000 3.261813 3.668934 6.694708 5.602126 3.199506 3.982502 2.178824 4.488084 4.836170 3.129920 2.972827 1.108784 5.885488 3.262517 4.041426 4.757632 3.593919 4.835493 3.611165 4.537385 4.976114 5.540201 4.410068 3.961745 1.775234 1.778452 0.000000 6.139454 7.206442 5.351258 5.386085 4.806480 3.522012 5.193037 5.186457 2.201770 6.093621 5.751799 5.566710 1.105285 6.645289 7.560113 7.472194 8.452074 3.831576 3.760391 6.268072 4.761717 2.511720 2.532827 5.902051 5.163363 5.589611 6.649869 0.000000 4.970829 6.491740 5.724161 5.372451 4.264331 2.821194 4.629105 5.134989 2.199627 5.268237 5.532574 4.593167 1.106532 6.418872 6.299529 7.548669 7.114533 3.211830 2.538883 6.167274 5.052796 3.102243 2.546943 5.952342 3.916295 4.712229 5.602992 1.787553 0.000000 5.150285 6.410228 4.589959 4.515676 4.311438 2.816289 5.162460 4.737050 2.199793 5.289808 6.007927 5.554123 1.106287 7.162930 6.445865 8.138461 7.552749 2.636194 3.057206 5.834955 4.647029 2.543492 3.109675 6.135042 4.948901 5.900875 6.521161 1.785992 1.785930 0.000000 5.591711 4.977248 7.188812 6.380277 4.349588 5.441873 2.883291 4.907592 5.714173 4.831072 2.164967 2.969764 7.014210 1.110131 6.479693 2.181309 6.058528 6.404460 5.520713 4.679911 4.933030 6.059266 4.947698 2.947016 4.068666 2.753892 2.836355 7.452971 7.008249 7.829143 0.000000 5.939924 5.778242 7.040507 6.408655 4.348816 5.017081 2.866224 4.942554 4.843153 5.291439 2.168414 2.942555 5.981064 1.110863 7.095104 2.180396 6.911256 6.084776 5.093929 5.074447 4.671976 5.231153 3.870821 2.975312 3.887023 2.277587 3.389021 6.223359 5.969321 6.931762 1.765488 0.000000 2.054107 3.755163 6.555351 5.396058 4.482369 4.498709 5.255670 5.557307 6.001486 3.278626 6.518694 4.930595 6.475424 7.565349 1.101549 8.926535 2.198216 4.255478 4.012481 5.768734 6.534625 6.622979 6.476499 7.005924 4.259780 5.926525 4.753110 7.576904 6.196070 6.326653 7.347525 7.805318 0.000000 2.121259 2.458059 5.803084 4.598704 4.082518 4.631357 4.947181 4.784036 6.166469 2.582042 5.997961 5.034768 6.984130 7.126024 1.103950 8.307429 2.189371 4.364804 4.530719 4.693182 5.867139 6.547929 6.625406 6.284625 4.713573 6.127582 4.737221 8.049704 6.952692 6.854740 6.884388 7.613281 1.809956 0.000000 7.331381 6.499233 6.726390 6.447728 5.207528 6.063780 4.126996 5.008868 5.630860 6.300339 2.825047 4.966541 6.926898 2.198177 8.522089 1.105868 8.536264 6.960792 6.557956 4.938936 4.381979 5.502374 4.795554 2.639423 5.909172 4.632259 5.395845 6.964504 7.290557 7.776332 3.107777 2.550308 9.343147 8.761313 0.000000 7.822745 6.986487 8.136079 7.660499 6.073552 7.052600 4.726877 6.157086 6.843087 6.893167 3.512533 5.151994 8.114729 2.200731 8.838876 1.104838 8.538020 8.020722 7.339957 5.928269 5.760960 6.918027 5.935446 3.708901 6.204589 4.674476 5.284171 8.241647 8.284617 9.016441 2.521394 2.518172 9.708364 9.149734 1.786338 0.000000 7.052045 5.793747 6.889308 6.424846 5.212379 6.427811 4.141964 4.979393 6.408025 5.918087 2.825542 4.984188 7.850178 2.197604 8.013663 1.105745 7.855254 7.249667 6.901863 4.533105 4.668153 6.308421 5.713556 2.612147 6.033273 4.887276 5.063606 8.098046 8.175882 8.599187 2.548675 3.106838 8.962538 8.131570 1.787310 1.785895 0.000000 3.450537 4.102734 8.111089 6.853820 5.600331 6.167378 5.855735 6.649362 7.651890 4.191937 6.882217 5.319021 8.393813 7.585275 2.166655 8.891330 1.105924 6.221327 5.693922 6.482738 7.653482 8.271610 7.846011 7.468737 5.020336 6.238316 4.619289 9.451270 8.068494 8.462494 7.018490 7.956370 2.532951 2.552572 9.570110 9.502235 8.797993 0.000000 2.735920 3.954193 7.712927 6.464979 4.686158 5.113090 4.665929 6.003880 6.471823 3.606414 5.775044 3.814829 7.164347 6.366232 2.185549 7.796833 1.103952 5.417808 4.461765 6.021606 6.872713 7.235780 6.517279 6.538308 3.431695 4.637871 3.170590 8.172971 6.720493 7.402890 5.846704 6.553281 2.555368 3.107849 8.441549 8.357827 7.900237 1.788957 0.000000 2.815328 2.798644 7.112159 5.844999 4.359892 5.270808 4.390310 5.344778 6.670537 3.034936 5.259097 4.026511 7.663518 5.922579 2.181910 7.162455 1.102605 5.530328 4.971810 5.052232 6.294150 7.211499 6.720899 5.831498 4.044003 4.969835 3.236212 8.652591 7.459249 7.885444 5.342378 6.406582 3.110758 2.509863 7.871903 7.786211 7.024092 1.787933 1.798918 0.000000 C13H23NO3 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 0 218.1439999999999 AuxInfo=1/0/N:16,13,17,12,14,9,15,11,6,8,7,10,5,4,2,3,1/CRV:8.3,11.3,12.3,14.2,15.1,16.1/rA:40OO1O1N2CCC3CCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s4s5;s6;s1s2s5;s7;s7;s9;s11;s1;s14;s15;s6;s6;s8;s8;s9;s9;s11;s12;s12;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4010088 0.3451228 0.2675149 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= 11026 NPrTT= 55041 LenC2= 10094 LenP2D= 32320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.20D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -788.027875078648 -788.076929185710 -0.049054107062 -785.871553991431 2.205375194279 -788.332611344416 -2.461057352985 -788.365059302669 -0.032447958254 -788.236515290343 0.128544012327 -788.470952998354 -0.234437708012 -788.479303505890 -0.008350507536 -788.480379107923 -0.001075602032 -788.480491020287 -0.000111912364 -788.480493098718 -0.000002078432 -788.480398389024 0.000094709695 -788.480384676714 0.000013712310 -788.480400301470 -0.000015624756 -788.480400752855 -0.000000451384 -788.480400806534 -0.000000053680 -788.480400878106 -0.000000071572 -788.480400883661 -0.000000005555 -788.480400884091 -0.000000000429 -788.480400884170 -0.000000000079 -788.480400884182 -0.000000000012 -788.480400884 21 7.845719585080e+02 -4.436990049161e+03 1.564717056381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 939524096 MDV= 664727777 LenX= 664727777 LenY= 664680680 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755440. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 2.02D+02 5.83D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 1.23D+02 3.12D+00. 120 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 3.69D-01 6.74D-02. 120 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 1.35D-04 9.22D-04. 55 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 1.22D-08 1.29D-05. 3 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 8.47D-13 1.03D-07. 1 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 3.96D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 539 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.031 3.217 163.983 8.051 -6.127 143.486 274.635 5.550 266.862 24.876 -10.863 259.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3138.800S 2018-03-25T11:10:23.000+02:00 -18.81846 -18.80900 -18.76076 -14.10592 -10.02963 -9.95983 -9.94655 -9.92978 -9.92026 -9.90324 -9.90117 -9.89814 -9.89720 -9.89442 -9.89261 -9.88834 -9.88221 -1.05012 -1.00998 -0.93163 -0.78388 -0.73168 -0.70960 -0.70343 -0.68910 -0.65069 -0.62302 -0.60315 -0.58812 -0.55229 -0.54528 -0.51848 -0.49762 -0.47514 -0.45697 -0.45069 -0.42789 -0.42245 -0.41931 -0.40393 -0.39834 -0.39246 -0.38862 -0.38774 -0.37841 -0.36866 -0.36503 -0.35707 -0.34401 -0.33937 -0.33776 -0.33535 -0.32988 -0.32396 -0.31768 -0.31310 -0.30968 -0.29853 -0.29251 -0.29186 -0.28728 -0.27965 -0.25866 -0.23222 -0.21008 -0.17996 -0.14167 -0.05444 -0.01538 0.04562 0.06259 0.08332 0.08640 0.08841 0.09151 0.09798 0.10289 0.10596 0.11422 0.12076 0.12859 0.12965 0.13995 0.14731 0.14956 0.15187 0.15712 0.15957 0.16858 0.16924 0.17477 0.17752 0.18137 0.18605 0.18848 0.19095 0.19531 0.20239 0.20281 0.20627 0.21681 0.22101 0.22556 0.23780 0.24103 0.25161 0.25418 0.25588 0.26623 0.27439 0.27957 0.28557 0.28803 0.29327 0.30508 0.30926 0.31837 0.32584 0.33888 0.34102 0.34301 0.35039 0.36607 0.37251 0.39067 0.39215 0.39544 0.41057 0.41898 0.43028 0.43830 0.45230 0.46100 0.46936 0.47444 0.49127 0.49529 0.51529 0.53075 0.54404 0.54892 0.55176 0.56401 0.57898 0.59306 0.60656 0.61631 0.63699 0.66271 0.68713 0.72327 0.73161 0.75751 0.77349 0.77970 0.81233 0.84379 0.85934 0.87134 0.88427 0.88656 0.90486 0.91725 0.92088 0.95365 0.98323 0.98907 1.00232 1.02204 1.03294 1.04345 1.05955 1.06385 1.07634 1.07817 1.07918 1.09018 1.09342 1.11470 1.13023 1.14538 1.15820 1.16604 1.17658 1.18671 1.20998 1.22049 1.24361 1.26336 1.29045 1.32589 1.36587 1.37302 1.40533 1.45308 1.50518 1.63650 1.73387 1.78684 22.38341 22.48606 22.52098 22.55422 22.58744 22.59367 22.60991 22.63504 22.64522 22.65641 22.68190 22.70852 22.78217 31.38032 41.44898 41.52307 41.57728 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 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 -0.271629 -0.233219 -0.184051 0.068138 0.077761 -0.425263 0.350529 -0.599995 -0.373921 0.223884 -0.287252 -0.827134 -0.698308 -0.422063 -0.262147 -0.713492 -0.668241 0.234765 0.215791 0.288385 0.257776 0.217664 0.215043 0.221859 0.241161 0.227819 0.236378 0.218423 0.207946 0.216280 0.218541 0.213603 0.223836 0.239591 0.216193 0.219998 0.218460 0.221083 0.223026 0.252781 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 -0.271629 -0.233219 -0.184051 0.068138 0.077761 0.025293 0.350529 -0.053834 0.058787 0.223884 -0.065393 -0.121776 -0.055659 0.010081 0.201280 -0.058840 0.028650 0.00000 -1.96429223e-01 -1.11304391e+00 1.27872312e+00 1.75030982e+02 3.21663683e+00 1.63983402e+02 8.05110506e+00 -6.12714321e+00 1.43486010e+02 -72.7201 -18.0067 -8.6532 -0.0003 -0.0001 0.0002 7.2822 8.3538 22.9942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -72.5208 -17.5257 22.5244 41.7460 52.3991 58.8266 72.9477 77.3483 89.3685 100.9754 111.5010 135.6003 150.5144 191.4730 204.3411 217.8925 231.9596 254.0731 275.9615 291.4304 302.1834 309.8668 325.5592 336.0498 361.2258 389.8721 424.5904 463.9396 491.5760 539.5436 591.4401 670.0532 714.5322 732.5425 746.2465 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