Gaussian 09 GINC-KIMIK2032 CBGUSER 000212594 EM64L-G09RevD.01 18-Nov-2017 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 214.1552999999999 0 1 AuxInfo=1/0/N:17,14,15,16,8,6,7,11,4,5,9,12,13,10,3,2,1/E:(2,3)(6,7)(9,10)/CRV:13.3,16.1/rA:44OO1NCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;;s10;s1s9;s1s2s10;s10;s10;s11;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8665.inp" -scrdir="/scratch/" chk=000212594.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 000212594 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 12 13 13 4 5 9 6 18 19 7 20 21 8 22 23 8 24 25 26 27 12 28 29 11 13 14 15 16 30 31 32 33 34 35 36 37 38 39 17 40 41 42 43 44 1.4594 1.377 1.2092 1.5014 1.5006 1.4974 1.5374 1.1115 1.1117 1.5382 1.1117 1.111 1.5337 1.1048 1.1085 1.5337 1.1087 1.1047 1.1054 1.1062 1.5349 1.1128 1.1108 1.5467 1.5406 1.5349 1.5322 1.5341 1.1072 1.11 1.1048 1.1022 1.0952 1.0958 1.0993 1.0949 1.0964 1.0992 1.5268 1.108 1.109 1.0957 1.0962 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 12 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 3 3 3 12 12 28 11 11 11 13 13 14 10 10 10 16 16 30 1 1 1 9 9 32 1 1 2 10 10 10 34 34 35 10 10 10 37 37 38 11 11 11 17 17 40 16 16 16 42 42 43 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 5 9 9 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 12 28 29 28 29 29 13 14 15 14 15 15 16 30 31 30 31 31 9 32 33 32 33 33 2 10 10 34 35 36 35 36 36 37 38 39 38 39 39 17 40 41 40 41 41 42 43 44 43 44 44 118.2473 111.0886 110.6643 110.9653 109.7603 112.687 107.8511 109.9545 109.677 106.8196 109.6957 107.7729 112.7343 109.3935 109.889 107.2625 111.0298 109.6516 109.3495 110.5897 109.6089 106.5004 111.1566 109.2574 109.6481 109.5512 110.5848 106.5255 109.8863 110.186 110.1635 110.1723 110.1928 106.1816 106.7141 114.0426 111.0095 109.82 109.0474 106.158 107.6753 109.9072 112.1294 108.8908 107.9693 110.1674 113.9942 108.8887 108.849 109.5468 109.5854 105.638 108.9605 101.7521 109.1315 112.7705 112.8014 110.7934 121.2068 109.9538 128.8293 111.2807 111.7682 111.3348 107.3804 107.8153 107.0352 111.22 111.7723 111.5959 107.7238 107.8126 106.4753 111.3722 110.058 110.3032 109.6738 109.6672 105.6054 111.7676 111.6767 111.0358 107.4433 107.3967 107.2848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 13 13 13 12 12 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 3 3 3 28 28 28 29 29 29 13 13 13 14 14 14 15 15 15 11 11 14 14 15 15 11 11 11 13 13 13 15 15 15 11 11 11 13 13 13 14 14 14 10 10 10 30 30 30 31 31 31 11 11 11 40 40 40 41 41 41 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 12 12 12 13 13 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 9 32 33 2 10 6 18 19 6 18 19 7 20 21 7 20 21 12 28 29 12 28 29 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 1 32 33 1 32 33 1 32 33 16 30 31 16 30 31 16 30 31 1 2 1 2 1 2 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 17 40 41 17 40 41 17 40 41 42 43 44 42 43 44 42 43 44 77.6718 -163.0218 -45.8948 -1.4055 177.5348 60.0121 -62.8906 179.4562 -176.2565 60.8408 -56.8124 -59.8654 -178.885 62.9388 176.5751 57.5555 -60.6207 90.0189 -31.4219 -151.2737 -146.1788 92.3804 -27.4714 -57.5266 179.9692 63.5431 66.9754 -55.5288 -171.9549 -175.8461 61.6497 -54.7764 57.3731 -63.6448 179.9535 175.3899 54.3719 -62.0297 -67.0996 171.8825 55.4808 55.1762 176.757 -66.4153 177.1354 -61.2839 55.5438 -65.7407 55.8401 172.6678 -55.1423 -176.7312 66.4318 65.7029 -55.886 -172.723 -177.1802 61.2309 -55.6061 170.8663 58.6703 -67.7784 -65.0503 -177.2463 56.305 50.8865 -61.3094 172.2418 -61.5097 175.8499 61.151 -179.9865 57.3732 -57.3258 57.1188 -65.5216 179.7795 -73.4779 105.3586 45.6498 -135.5137 165.2576 -15.9059 -60.8998 179.0523 59.4067 -178.6245 61.3276 -58.318 63.1431 -56.9048 -176.5504 52.9896 173.4363 -67.4497 171.4443 -68.1089 51.005 -69.758 50.6887 169.8026 175.0612 -63.085 53.0467 -62.6591 59.1946 175.3264 52.8041 174.6578 -69.2104 59.4901 -60.9116 179.3908 -62.5861 177.0123 57.3146 -178.128 61.4703 -58.2273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 264 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 44 44 44 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= 12246 NPrTT= 60469 LenC2= 10617 LenP2D= 33378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.32D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00266 0.00305 0.00309 0.00323 0.00411 0.00451 0.00488 0.00530 0.00562 0.00744 0.00967 0.01374 0.02035 0.02136 0.02810 0.03391 0.03584 0.03931 0.04090 0.04275 0.04409 0.04493 0.04701 0.04777 0.04834 0.04884 0.04912 0.05021 0.05272 0.05390 0.05463 0.05486 0.05502 0.05541 0.05562 0.05611 0.05629 0.05666 0.05820 0.05897 0.06179 0.06633 0.07909 0.07947 0.07975 0.08213 0.08398 0.08634 0.08812 0.08953 0.09012 0.09171 0.11562 0.11961 0.12037 0.12207 0.12358 0.12556 0.13561 0.14576 0.15140 0.15325 0.15508 0.15890 0.15987 0.15996 0.16001 0.16001 0.16008 0.16041 0.16083 0.16242 0.18726 0.20578 0.21385 0.22046 0.22234 0.23619 0.25074 0.25463 0.26523 0.27402 0.27551 0.27988 0.28430 0.28636 0.28828 0.29040 0.29209 0.29427 0.29671 0.30194 0.31066 0.31969 0.32245 0.32347 0.32420 0.32447 0.32480 0.32535 0.32706 0.32723 0.32764 0.32800 0.32826 0.32908 0.33010 0.33071 0.33107 0.33172 0.33193 0.33245 0.33736 0.33794 0.33868 0.34083 0.34121 0.34129 0.34168 0.34195 0.34254 0.35704 0.39908 0.49860 0.85311 RFO step: Lambda=-7.89073125D-08. 1 2 0.00086510 0.00000039 0.00000029 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.81937 2.64907 2.36902 2.81002 2.80589 2.79675 2.91333 2.12116 2.08791 2.91518 2.09010 2.12184 2.92216 2.09210 2.09231 2.92231 2.09246 2.09227 2.09089 2.09769 2.91145 2.10868 2.08901 2.96018 2.90966 2.94291 2.92394 2.92017 2.09746 2.09208 2.07899 2.08548 2.08969 2.08945 2.08432 2.08952 2.08644 2.08293 2.91869 2.09188 2.09474 2.09118 2.09075 2.08897 2.03496 1.94667 1.96849 1.98422 1.93637 1.92964 1.90153 1.90468 1.92504 1.86534 1.93380 1.89139 1.94290 1.91973 1.90121 1.87387 1.93063 1.90885 1.89929 1.93112 1.91352 1.87945 1.93391 1.89520 1.90970 1.91086 1.93244 1.88058 1.92278 1.93010 1.90644 1.92905 1.90745 1.86699 1.91770 1.96429 1.90404 1.90602 1.89601 1.87422 1.90529 1.89652 1.94688 1.89745 1.90051 1.91656 2.02161 1.87161 1.88978 1.90595 1.90105 1.86798 1.92456 1.82955 1.90162 1.93621 1.94072 1.92786 2.13590 1.93933 2.20791 1.91049 1.94089 1.93836 1.88330 1.89632 1.89310 1.91345 1.93466 1.95162 1.89359 1.89882 1.87018 1.95241 1.92206 1.91344 1.90770 1.90744 1.85836 1.93773 1.93733 1.94415 1.87860 1.88131 1.88203 1.52249 -2.67574 -0.61203 0.02260 -3.12780 1.03506 -1.08065 -3.12563 -2.99031 1.17716 -0.86781 -1.03230 -3.14002 1.08628 3.00138 0.89366 -1.16324 1.48134 -0.64671 -2.72506 -2.56348 1.59166 -0.48669 -0.98608 -3.11731 1.11706 1.14425 -0.98698 -3.03579 -3.09475 1.05721 -0.99160 0.98482 -1.11445 3.12043 3.07566 0.97638 -1.07192 -1.15813 3.02578 0.97748 0.94005 3.07770 -1.15529 3.05817 -1.08737 0.96282 -1.15459 0.98305 3.03325 -0.94066 -3.07893 1.15407 1.14926 -0.98901 -3.03920 -3.06296 1.08196 -0.96823 -3.11836 1.14582 -1.00704 -0.95598 -2.97498 1.15535 1.08311 -0.93589 -3.08875 -1.02646 3.12406 1.11392 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2.91140 2.10861 2.08900 2.96021 2.90940 2.94284 2.92395 2.92017 2.09745 2.09207 2.07901 2.08540 2.08964 2.08940 2.08431 2.08948 2.08639 2.08289 2.91864 2.09190 2.09475 2.09115 2.09071 2.08893 2.03518 1.94654 1.96845 1.98408 1.93633 1.92970 1.90153 1.90465 1.92505 1.86533 1.93368 1.89132 1.94292 1.91980 1.90128 1.87392 1.93064 1.90887 1.89928 1.93112 1.91349 1.87946 1.93390 1.89524 1.90969 1.91086 1.93242 1.88057 1.92278 1.93008 1.90645 1.92901 1.90751 1.86699 1.91742 1.96429 1.90401 1.90625 1.89605 1.87427 1.90524 1.89658 1.94680 1.89737 1.90051 1.91670 2.02143 1.87165 1.88982 1.90592 1.90117 1.86800 1.92458 1.82953 1.90167 1.93609 1.94080 1.92786 2.13595 1.93927 2.20792 1.91052 1.94092 1.93836 1.88330 1.89629 1.89308 1.91341 1.93467 1.95159 1.89357 1.89885 1.87023 1.95237 1.92200 1.91354 1.90772 1.90742 1.85836 1.93777 1.93729 1.94416 1.87860 1.88129 1.88205 1.52231 -2.67608 -0.61236 0.02251 -3.12831 1.03528 -1.08042 -3.12542 -2.99043 1.17705 -0.86794 -1.03260 -3.14028 1.08600 3.00137 0.89369 -1.16322 1.48156 -0.64657 -2.72498 -2.56360 1.59145 -0.48695 -0.98612 -3.11736 1.11700 1.14426 -0.98699 -3.03581 -3.09476 1.05718 -0.99165 0.98507 -1.11424 3.12064 3.07578 0.97648 -1.07184 -1.15787 3.02601 0.97770 0.93998 3.07756 -1.15544 3.05813 -1.08748 0.96271 -1.15464 0.98294 3.03313 -0.94071 -3.07891 1.15407 1.14926 -0.98894 -3.03914 -3.06298 1.08200 -0.96820 -3.11829 1.14599 -1.00683 -0.95594 -2.97485 1.15552 1.08337 -0.93554 -3.08836 -1.02705 3.12360 1.11340 -3.09379 1.05686 -0.95334 1.07395 -1.05859 -3.06879 -1.03675 2.09513 1.02950 -2.12180 3.11727 -0.03403 -1.08891 3.11495 1.00494 3.12257 1.04324 -1.06677 1.04492 -1.03441 3.13876 0.97309 3.06311 -1.13437 3.07686 -1.11631 0.96940 -1.13061 0.95940 3.04512 3.12607 -1.03199 1.00719 -1.04287 1.08226 3.12144 0.99163 3.11675 -1.12725 1.04570 -1.04316 -3.14064 -1.08761 3.10671 1.00923 -3.11507 1.07925 -1.01823 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000013 0.004164 0.000865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.004571e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 16 17 17 17 12 13 13 4 5 9 6 18 19 7 20 21 8 22 23 8 24 25 26 27 12 28 29 11 13 14 15 16 30 31 32 33 34 35 36 37 38 39 17 40 41 42 43 44 1.4919 1.4018 1.2536 1.487 1.4848 1.48 1.5417 1.1225 1.1049 1.5426 1.106 1.1228 1.5463 1.1071 1.1072 1.5464 1.1073 1.1072 1.1064 1.11 1.5407 1.1159 1.1055 1.5665 1.5397 1.5573 1.5473 1.5453 1.1099 1.1071 1.1002 1.1036 1.1058 1.1057 1.103 1.1057 1.1041 1.1022 1.5445 1.107 1.1085 1.1066 1.1064 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 12 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 3 3 3 12 12 28 11 11 11 13 13 14 10 10 10 16 16 30 1 1 1 9 9 32 1 1 2 10 10 10 34 34 35 10 10 10 37 37 38 11 11 11 17 17 40 16 16 16 42 42 43 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 5 9 9 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 12 28 29 28 29 29 13 14 15 14 15 15 16 30 31 30 31 31 9 32 33 32 33 33 2 10 10 34 35 36 35 36 36 37 38 39 38 39 39 17 40 41 40 41 41 42 43 44 43 44 44 116.5945 111.5361 112.7862 113.6873 110.946 110.56 108.9499 109.1302 110.2965 106.8764 110.7988 108.3689 111.3202 109.9926 108.9312 107.3648 110.617 109.3688 108.8215 110.6448 109.6365 107.6845 110.8047 108.5867 109.4175 109.4843 110.7208 107.7495 110.1672 110.5867 109.2308 110.5265 109.2887 106.9705 109.8762 112.5454 109.0936 109.207 108.6331 107.3846 109.1653 108.6629 111.5478 108.716 108.8913 109.8106 115.8299 107.2352 108.2766 109.2026 108.9221 107.0274 110.2693 104.8257 108.9548 110.9369 111.1949 110.4582 122.3783 111.1157 126.5038 109.4632 111.2051 111.0597 107.9054 108.651 108.4667 109.6324 110.8479 111.8195 108.4949 108.7946 107.1534 111.8647 110.1261 109.6318 109.303 109.2885 106.4762 111.0239 111.0008 111.3915 107.6358 107.791 107.8326 -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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 13 13 13 12 12 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 3 3 3 28 28 28 29 29 29 13 13 13 14 14 14 15 15 15 11 11 14 14 15 15 11 11 11 13 13 13 15 15 15 11 11 11 13 13 13 14 14 14 10 10 10 30 30 30 31 31 31 11 11 11 40 40 40 41 41 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 12 12 12 13 13 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 9 32 33 2 10 6 18 19 6 18 19 7 20 21 7 20 21 12 28 29 12 28 29 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 1 32 33 1 32 33 1 32 33 16 30 31 16 30 31 16 30 31 1 2 1 2 1 2 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 17 40 41 17 40 41 17 40 41 42 43 44 42 43 44 42 43 87.2325 -153.3087 -35.0666 1.295 -179.2098 59.3047 -61.917 -179.0853 -171.332 67.4463 -49.722 -59.1462 -179.9096 62.2391 171.9662 51.2027 -66.6485 84.8745 -37.0536 -156.1347 -146.8764 91.1955 -27.8856 -56.4984 -178.6089 64.0031 65.5607 -56.5498 -173.9378 -177.3161 60.5734 -56.8146 56.4263 -63.8534 178.7875 176.2223 55.9426 -61.4165 -66.3557 173.3646 56.0055 53.8609 176.3391 -66.1935 175.2202 -62.3017 55.1658 -66.1533 56.3249 173.7923 -53.896 -176.4096 66.1234 65.8475 -56.6661 -174.1331 -175.4946 61.9918 -55.4752 -178.669 65.6507 -57.6989 -54.7734 -170.4537 66.1967 62.0578 -53.6225 -176.9721 -58.8121 178.9953 63.8231 -177.2333 60.5741 -54.5982 61.5703 -60.6223 -175.7946 -59.3912 120.0785 58.9968 -121.5335 178.61 -1.9203 -62.3671 178.4977 57.6024 178.9284 59.7932 -61.1021 59.8899 -59.2453 179.8594 55.749 175.5007 -64.9999 176.2921 -63.9562 55.5432 -64.7771 54.9745 174.474 179.1354 -59.1016 57.7337 -59.7219 62.0411 178.8764 56.8418 178.6048 -64.56 59.9441 -59.7392 -179.9161 -62.2909 178.0258 57.8489 -178.4561 61.8605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,14,15,16,8,6,7,11,4,5,9,12,13,10,3,2,1/E:(2,3)(6,7)(9,10)/CRV:13.3,16.1/rA:44OO1NCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;;s10;s1s9;s1s2s10;s10;s10;s11;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.254666 0.000000 3.717894 4.329884 0.000000 4.502879 4.428061 1.501391 0.000000 4.788598 5.495587 1.500649 2.475374 0.000000 5.854395 5.917078 2.485684 1.537420 2.930551 0.000000 6.080969 6.764814 2.484774 2.927925 1.538246 2.510937 0.000000 6.634487 6.875720 2.934279 2.531481 2.534026 1.533745 1.533674 0.000000 2.437498 3.114834 1.497413 2.466407 2.470267 3.821347 3.823976 4.343060 0.000000 2.391082 2.484250 5.875085 6.451796 6.844662 7.920818 8.249384 8.722317 4.442799 0.000000 2.985475 3.385005 6.652491 7.208530 7.761802 8.580230 9.057771 9.519505 5.353674 1.546721 0.000000 1.459397 2.706028 2.433140 3.198471 3.698240 4.452706 4.830173 5.293224 1.534900 3.767680 4.291095 0.000000 1.376966 1.209180 4.473667 4.937055 5.568190 6.405586 6.911334 7.268971 3.104462 1.540578 2.492528 2.434753 0.000000 2.728276 3.572657 6.017679 6.883320 6.714455 8.318752 8.178467 8.891352 4.561266 1.534884 2.522879 4.128250 2.502080 0.000000 3.689765 2.837561 6.772686 7.137372 7.696805 8.656902 9.130761 9.461293 5.333450 1.532225 2.554518 4.908394 2.485470 2.514996 0.000000 3.723793 3.441497 7.051857 7.317056 8.327948 8.634190 9.519083 9.757517 5.889442 2.583718 1.534100 4.728063 3.019421 3.917337 3.060883 0.000000 4.774968 4.829765 8.029410 8.307980 9.352177 9.499613 10.439172 10.688881 6.995469 3.926495 2.528220 5.660124 4.365776 5.047871 4.501339 1.526839 0.000000 4.864010 4.381306 2.185606 1.111491 2.793660 2.182986 3.379081 2.838613 2.767456 6.529545 7.459695 3.763003 5.049555 6.973876 6.997983 7.562174 8.688696 0.000000 4.147301 3.877531 2.124474 1.111710 3.423128 2.179580 3.921732 3.492369 2.660721 6.010343 6.607380 2.872454 4.471215 6.656978 6.691364 6.531226 7.453048 1.785052 0.000000 4.665673 5.762807 2.122784 3.422529 1.111675 3.920350 2.176619 3.491609 2.670552 6.717709 7.607673 3.762169 5.602064 6.360811 7.685461 8.351993 9.333746 3.799972 4.233675 0.000000 5.148187 5.527859 2.185160 2.794329 1.111009 3.382669 2.182509 2.841463 2.771180 6.945174 8.032832 4.225549 5.710305 6.794884 7.607316 8.610715 9.760386 2.654762 3.798491 1.789744 0.000000 6.559712 6.296633 3.443704 2.174092 3.932678 1.104797 3.478793 2.182832 4.630854 8.483385 9.126161 5.197203 6.945724 9.023213 9.092168 9.019228 9.878419 2.485925 2.521383 4.969775 4.207078 0.000000 5.879300 6.215135 2.755504 2.172970 3.351061 1.108513 2.797387 2.173092 4.113435 8.074060 8.555645 4.423395 6.582482 8.476181 8.953926 8.586285 9.296502 3.092915 2.474013 4.147755 4.067649 1.773429 0.000000 6.114822 7.061765 2.754137 3.348499 2.172670 2.796293 1.108737 2.172454 4.115676 8.410945 9.055609 4.819490 7.097161 8.332043 9.433214 9.514181 10.296195 4.064653 4.151352 2.466419 3.091797 3.810739 2.625819 0.000000 6.906556 7.629399 3.442745 3.929871 2.174668 3.478659 1.104659 2.182603 4.634917 9.007992 9.890849 5.749807 7.737704 8.799498 9.860192 10.443905 11.398174 4.202894 4.970240 2.520233 2.485008 4.333487 3.811502 1.773789 0.000000 7.606501 7.896262 3.924342 3.492056 3.494016 2.178187 2.177950 1.105446 5.379723 9.750610 10.481311 6.223631 8.288211 9.925224 10.522522 10.677937 11.535074 3.847967 4.332137 4.329508 3.850185 2.534196 2.486274 2.485497 2.533436 0.000000 6.986638 6.969365 3.388167 2.833757 2.837123 2.178499 2.178810 1.106246 4.602106 8.898102 9.831248 5.744738 7.462703 9.065941 9.482201 10.071043 11.113544 2.691872 3.850895 3.853995 2.696351 2.497854 3.090395 3.090317 2.498484 1.768443 0.000000 2.734371 2.557105 2.199610 2.592894 3.050149 4.095624 4.403308 4.664675 1.112784 4.239772 5.334069 2.180015 2.877466 4.528899 4.830905 5.759083 7.015209 2.462027 2.714367 3.438078 2.971543 4.708949 4.601116 4.889058 5.166403 5.749141 4.690260 0.000000 2.608336 3.679766 2.160740 3.389185 2.525463 4.613050 4.012449 4.838616 1.110799 4.451881 5.462501 2.168554 3.387990 4.191495 5.392539 6.258339 7.376996 3.601096 3.739163 2.295695 2.736639 5.505730 4.897378 4.308631 4.623397 5.863110 5.055462 1.777677 0.000000 3.934748 4.361187 7.643458 8.263081 8.676871 9.646256 10.009261 10.538319 6.304289 2.174176 1.107203 5.304344 3.456881 2.728372 2.835814 2.171626 2.793547 8.486459 7.695918 8.442777 8.918152 10.212454 9.623712 10.003702 10.798824 11.509902 10.834658 6.278178 6.290382 0.000000 2.664994 3.741515 6.291187 6.982547 7.391958 8.261024 8.616117 9.174517 5.097821 2.175750 1.110028 3.881742 2.720609 2.728442 3.501876 2.174232 2.716971 7.384215 6.408288 7.152880 7.799604 8.887964 8.117430 8.494472 9.452127 10.087364 9.595465 5.308833 5.168659 1.766536 0.000000 2.001774 3.727801 2.702280 3.694637 3.820636 4.681982 4.784623 5.435039 2.211111 4.366150 4.646861 1.104758 3.257013 4.521807 5.677369 5.179613 5.881857 4.453569 3.451296 3.676938 4.565884 5.532386 4.422641 4.535644 5.681973 6.259789 6.053109 3.120665 2.553188 5.592906 3.987803 0.000000 2.097420 2.527716 2.777063 3.019930 4.228805 4.231934 5.177377 5.339953 2.209557 4.062749 4.414265 1.102239 2.628675 4.766529 5.053953 4.479280 5.351786 3.612498 2.332900 4.520329 4.737777 4.791365 4.164292 5.161495 6.189667 6.219377 5.798588 2.533926 3.106896 5.501101 4.101762 1.816588 0.000000 3.759535 4.506352 7.099915 7.978299 7.754710 9.412452 9.221943 9.971729 5.649580 2.185330 2.785636 5.183748 3.471458 1.095241 2.799772 4.224801 5.207846 8.055441 7.737033 7.343636 7.817612 10.116103 9.554978 9.358561 9.809006 11.003734 10.138843 5.606543 5.229721 2.532730 3.092416 5.505750 5.794914 0.000000 3.038756 3.639172 5.772751 6.645857 6.287671 8.097880 7.802976 8.530114 4.303596 2.191800 3.492921 4.254497 2.773183 1.095754 2.757586 4.758910 6.008627 6.601229 6.567919 5.941126 6.213469 8.806531 8.379485 8.081461 8.334860 9.592844 8.594206 4.147323 3.800545 3.748872 3.741016 4.756881 4.972323 1.765563 0.000000 2.396165 3.917794 5.623225 6.649584 6.291002 7.991742 7.692720 8.524213 4.268353 2.189095 2.776086 3.714339 2.743694 1.099320 3.481989 4.218617 5.154177 6.894632 6.462222 5.820210 6.523551 8.782905 8.037455 7.726129 8.309665 9.511186 8.811627 4.505822 3.815162 3.076068 2.519063 3.857920 4.487156 1.773358 1.764927 0.000000 4.543555 3.904329 7.798637 8.214726 8.694385 9.730306 10.144965 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3.834970 3.842926 2.661870 2.496378 3.094503 3.094008 2.500512 1.781409 0.000000 2.691959 2.872080 2.168380 2.618266 3.039919 4.127119 4.414638 4.708388 1.115866 4.216779 5.319288 2.179448 2.966583 4.253841 5.023944 5.948260 7.226477 2.528237 2.704138 3.383285 2.989244 4.742643 4.602245 4.870083 5.171383 5.791879 4.735842 0.000000 2.737470 4.100149 2.117238 3.381481 2.524573 4.601157 3.992856 4.848028 1.105455 4.736500 5.499368 2.164264 3.695760 4.461602 5.921185 6.287123 7.307979 3.637641 3.707535 2.247775 2.827125 5.500121 4.839607 4.231259 4.613684 5.861828 5.087168 1.790060 0.000000 3.909401 4.456987 7.685549 8.242673 8.744198 9.635493 10.082282 10.569363 6.320228 2.171650 1.109929 5.348638 3.476495 2.737421 2.787019 2.179019 2.795748 8.467005 7.640512 8.544186 8.981650 10.160897 9.615614 10.080605 10.882015 11.544925 10.835950 6.210664 6.354674 0.000000 2.588914 3.937039 6.318660 7.046631 7.357966 8.356465 8.629780 9.230282 5.026547 2.183376 1.107079 3.932869 2.779135 2.702339 3.514799 2.173264 2.767157 7.432259 6.520155 7.082971 7.745594 8.998113 8.236818 8.523155 9.432148 10.163651 9.610208 5.182823 5.007052 1.782474 0.000000 2.067904 3.745740 2.784337 3.747328 3.887258 4.734433 4.849670 5.499283 2.189837 4.466639 4.627443 1.100157 3.293846 4.856821 5.761543 4.903334 5.654797 4.522915 3.506282 3.747652 4.650050 5.581216 4.453637 4.577164 5.748934 6.320879 6.111053 3.097718 2.471174 5.656191 4.032310 0.000000 2.124484 2.420464 2.726316 2.940219 4.176797 4.106809 5.093975 5.241717 2.195680 4.065936 4.546244 1.103587 2.580567 4.839081 4.979679 4.549113 5.619915 3.607947 2.247980 4.485259 4.718542 4.667465 3.994513 5.043487 6.116053 6.105743 5.713955 2.571979 3.092873 5.639274 4.375854 1.810242 0.000000 3.910059 4.461901 7.177250 7.823161 7.937976 9.331126 9.431223 9.999283 5.699012 2.189906 2.782950 5.335397 3.479906 1.105816 2.772489 4.251880 5.211510 7.773901 7.484562 7.694208 7.899372 9.896308 9.562880 9.661568 10.060548 11.064108 10.051190 5.341971 5.498399 2.518654 3.056176 5.853369 5.883483 0.000000 3.258779 3.515226 5.846684 6.398792 6.534657 7.930700 8.044439 8.522056 4.403710 2.212115 3.516832 4.420178 2.772286 1.105691 2.793849 4.822439 6.070820 6.201028 6.175005 6.422162 6.352758 8.460918 8.306906 8.417173 8.646466 9.612118 8.463810 3.836192 4.273144 3.761155 3.727065 5.152229 4.966632 1.788073 0.000000 2.583885 3.936203 5.690817 6.548599 6.388708 7.997272 7.863138 8.572083 4.226244 2.208224 2.766177 3.905011 2.779696 1.102973 3.509422 4.219459 5.161885 6.636997 6.327863 6.043287 6.477321 8.690653 8.162600 8.020918 8.479826 9.611664 8.721922 4.117041 3.880441 3.078086 2.465287 4.289368 4.669456 1.794295 1.792120 0.000000 4.592418 3.918673 7.891408 8.103141 8.953886 9.581537 10.334124 10.552479 6.537218 2.183202 2.778493 5.911876 3.475373 2.813643 1.105725 3.448092 4.637494 8.022438 7.473800 8.992311 8.922013 9.898916 9.804927 10.572361 11.126675 11.582333 10.589327 6.002563 6.765130 2.533111 3.768945 6.618826 5.990749 2.590994 3.190369 3.817490 0.000000 4.081745 2.837209 6.732462 6.774185 7.751170 8.267660 9.110709 9.195781 5.462868 2.197516 3.537342 5.142700 2.795424 2.750831 1.104094 4.191217 5.646747 6.530761 6.210588 7.940472 7.586329 8.510600 8.639264 9.483253 9.882671 10.240685 9.116186 4.716203 5.816661 3.773520 4.354830 6.054112 5.151219 3.068583 2.546092 3.777944 1.793374 0.000000 4.062475 2.709988 7.046011 7.014629 8.279694 8.404939 9.519493 9.541170 5.869642 2.208352 2.884830 5.103540 2.740790 3.514595 1.102238 2.890684 4.330437 7.003829 6.230375 8.491113 8.327374 8.606564 8.581820 9.722358 10.414098 10.512271 9.630753 5.344626 6.372492 3.232295 3.892039 5.890787 4.876711 3.811897 3.790232 4.378218 1.795237 1.775331 0.000000 4.260389 3.817964 7.652362 7.809746 8.974679 9.063072 10.116084 10.275738 6.534296 2.892833 2.188722 5.322945 3.455883 4.316846 2.828231 1.106977 2.177438 8.108401 6.944037 9.042563 9.287236 9.372254 8.960344 10.069123 11.071419 11.162039 10.596371 6.383785 6.972470 2.531258 3.094430 5.740741 5.098637 4.499724 5.059227 4.812670 3.018880 3.863566 2.287972 0.000000 3.074078 3.155346 6.256434 6.507992 7.609611 7.666002 8.650520 8.869861 5.269651 2.875315 2.183498 3.879360 2.719689 4.273677 3.515379 1.108487 2.178371 6.989399 5.660240 7.660105 8.072786 8.071036 7.443261 8.495823 9.631429 9.705793 9.312660 5.358665 5.751435 3.096461 2.535915 4.142634 3.630579 4.804688 5.006578 4.431445 4.086663 4.396580 3.117484 1.774875 0.000000 5.360752 5.875114 8.977158 9.454742 10.184372 10.648240 11.322470 11.748942 7.826664 4.304832 2.824019 6.505111 5.113068 5.233021 4.738370 2.199181 1.106603 9.904811 8.691484 10.002922 10.637586 11.130270 10.384532 11.103379 12.221186 12.600121 12.200445 7.935019 7.996825 2.604985 3.125287 6.537420 6.553702 5.116847 6.256614 5.370632 4.537581 5.839293 4.605452 2.545410 3.106061 0.000000 4.471160 5.464242 7.813611 8.403736 8.997330 9.478568 10.026215 10.532782 6.800281 4.294374 2.821948 5.380545 4.644466 5.200066 5.180996 2.198720 1.106379 9.005177 7.696583 8.766122 9.589480 10.050307 9.097779 9.689890 10.925628 11.320975 11.096069 7.131566 6.952465 3.163053 2.573067 5.181514 5.481257 5.391983 6.216283 5.033136 5.313628 6.207512 5.070863 3.104390 2.542679 1.786197 0.000000 5.362858 5.640215 8.581192 8.889711 9.905411 9.920444 10.869234 11.146843 7.645163 4.827823 3.526311 6.182175 5.146144 6.057954 5.240833 2.202941 1.105436 9.455705 8.020307 9.847833 10.461011 10.318980 9.541025 10.565682 11.848482 11.903707 11.684980 7.835008 8.010324 3.810440 3.787141 6.164126 5.976488 6.222336 6.984165 6.169967 5.351671 6.294578 4.786545 2.521763 2.525231 1.787203 1.787495 0.000000 0.9940672 0.1605068 0.1563811 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= 217 218 218 218 218 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 12246 NPrTT= 60469 LenC2= 10589 LenP2D= 33213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.36D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 216 217 217 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -753.421368054828 -753.582863058846 -0.161495004018 -753.756267746883 -0.173404688037 -752.635909407139 1.120358339744 -753.732127582063 -1.096218174924 -753.868523067370 -0.136395485307 -753.868953115560 -0.000430048190 -753.869206001107 -0.000252885547 -753.869232389488 -0.000026388381 -753.869227748957 0.000004640531 -753.869227668049 0.000000080908 -753.869228013279 -0.000000345231 -753.869228072638 -0.000000059359 -753.869228111329 -0.000000038691 -753.869228112181 -0.000000000852 -753.869228112211 -0.000000000030 -753.869228112211 0.000000000000 -753.869228112 17 7.505024215917e+02 -4.324084118860e+03 1.535402783751e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399654. IVT= 171854 IEndB= 171854 NGot= 939524096 MDV= 621819643 LenX= 621819643 LenY= 621769026 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.88536434e-01 -1.39664746e-01 -3.87381913e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010884329 -0.015344827 -0.011497979 -0.015225317 0.048793908 0.047303767 0.001392607 0.018457144 -0.008275507 0.002508850 -0.013193151 0.002936570 0.000628783 -0.012833084 0.002017765 0.000702795 -0.000548264 0.006852493 -0.002535577 -0.002015414 -0.005960781 -0.005890605 -0.000489132 0.001831073 -0.005891158 -0.008669320 0.003703111 -0.005389356 0.006180029 -0.001150776 0.000232225 -0.005284907 -0.000093565 -0.000827057 -0.004356170 -0.004447527 0.021833616 -0.034677633 -0.038733235 -0.003142262 -0.005961515 -0.006783772 0.002915873 0.004995781 0.006347733 -0.000366476 0.003085348 0.002380423 0.001175815 -0.001006312 0.005408952 -0.000181022 0.004381122 -0.003490660 -0.002148327 0.001547054 -0.002462734 0.000058007 0.001952400 0.002624098 0.000579256 0.005577212 0.000855313 0.000162285 0.001879666 0.001340706 0.001082587 0.000412798 -0.001565854 0.001861400 0.000869623 0.000566271 -0.000865399 0.001233503 -0.001876093 -0.001034824 -0.000486178 0.000389868 0.001330012 0.002264638 -0.000742631 -0.002604024 -0.000325265 0.001984676 -0.002673977 -0.003550135 0.003185864 0.001673362 0.001975647 -0.000757267 -0.000587851 0.001401267 0.000759283 -0.007048983 0.004447878 0.002594645 -0.002892268 0.001033962 0.001760635 0.007512900 0.000470435 -0.001171990 -0.003125440 0.005756411 -0.002050730 -0.000374922 -0.002229995 0.000383579 0.006411432 -0.001962885 -0.003039841 -0.003478917 0.002937993 -0.003639609 -0.000262782 0.000463226 0.002371505 0.000149533 -0.000951366 -0.000347125 0.000302219 -0.000780394 -0.000584349 0.006017477 -0.000820880 -0.003698086 -0.004322551 -0.004837503 -0.001564770 0.001453733 0.000207285 0.006336551 0.048793908 0.008913870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -753.879710715307 -753.879760501446 -0.000049786139 -753.879760467445 0.000000034001 -753.879760710633 -0.000000243188 -753.879760716859 -0.000000006226 -753.879760731546 -0.000000014687 -753.879760732012 -0.000000000467 -753.879760732001 0.000000000012 -753.879760732 8 7.499476383897e+02 -4.301715371855e+03 1.524545142168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399654. IVT= 171854 IEndB= 171854 NGot= 939524096 MDV= 621819643 LenX= 621819643 LenY= 621769026 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13239 0.85928 0.94725 0.90953 1.03335 1.15234 1.23046 0.24137 0.32666 0.44136 1.13252 0.85915 0.97481 0.85587 1.24462 1.10558 1.02915 0.39459 0.32152 0.31592 1.15938 0.83092 0.82741 0.75559 0.89110 1.14462 0.97870 0.05508 0.30871 0.13290 1.17435 0.81420 0.73183 0.63082 0.91323 0.84592 0.86673 0.11349 0.14100 0.13508 1.17436 0.81422 0.73279 0.62582 0.84072 0.93165 0.84889 0.06525 0.21060 0.12691 1.17429 0.81424 0.72411 0.62247 0.85293 0.92280 0.88381 0.04835 0.19723 0.15038 1.17429 0.81423 0.72435 0.62089 0.87269 0.89576 0.88975 0.09622 0.16252 0.13467 1.17431 0.81429 0.72414 0.61383 0.88955 0.89006 0.87315 0.16727 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0.51012 0.27736 0.51068 0.27343 0.50957 0.25209 0.51067 0.28501 0.51009 0.26804 0.51075 0.25265 0.51537 0.27471 0.51475 0.27181 0.51077 0.28127 0.51073 0.27805 0.51116 0.27120 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.273999 -0.233747 -0.084412 -0.366639 -0.371199 -0.390620 -0.385377 -0.399346 -0.341907 0.196025 -0.369301 -0.315810 0.197535 -0.723295 -0.731206 -0.381852 -0.695020 0.177385 0.219541 0.210879 0.169281 0.193464 0.204211 0.203074 0.191860 0.214121 0.189342 0.222251 0.213217 0.191284 0.213340 0.235151 0.232052 0.212529 0.215890 0.238338 0.204318 0.221874 0.236604 0.209923 0.213431 0.207954 0.211219 0.217637 0.00000 -1.70394468e-01 -2.83788309e-01 -5.16315930e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4331 -0.7213 -1.3123 1.5589 -96.4378 -109.6137 -105.2728 -2.0570 -0.7520 -2.1844 7.3370 -5.8389 -1.4981 -2.0570 -0.7520 -2.1844 9.3650 23.7293 28.5696 -5.4850 16.2790 0.5269 -2.4954 7.3663 4.7944 -5.9671 -8033.2576 -862.5735 -909.5115 282.9985 -90.3465 280.0517 68.4158 -55.2630 73.7226 -1547.8130 -1501.5185 -293.1587 29.3162 -28.7247 95.2037 0 -753.8797607 9.844E-9 2.249E-5 5.4548621,-4.3410827,-1.1137794,-1.529338,-0.5591066,-1.6240248 C01 [X(C14H27N1O2)] -0.1703945 -0.2837883 -0.5163159 @ 0.000007005 0.000027871 0.000017717 0.000007816 -0.000003239 0.000017510 -0.000039238 -0.000075745 0.000044655 -0.000017937 0.000030622 -0.000001292 -0.000012386 0.000035167 -0.000030118 -0.000001146 -0.000002838 -0.000005935 0.000007395 -0.000007967 0.000007522 0.000005236 0.000010684 -0.000012152 0.000100658 0.000035510 -0.000058663 -0.000062475 0.000004163 0.000047517 0.000030007 -0.000033992 -0.000009785 -0.000045516 -0.000002050 0.000050368 0.000072655 0.000021117 -0.000101441 -0.000007622 0.000021250 0.000018280 0.000008938 0.000015367 0.000022210 -0.000007226 0.000009705 -0.000000194 -0.000003565 -0.000002384 0.000000069 -0.000003345 -0.000003692 0.000014484 0.000000220 0.000000527 -0.000000660 0.000010050 -0.000001939 -0.000002499 0.000003576 -0.000007332 0.000002372 -0.000004441 -0.000009735 -0.000006530 -0.000003740 -0.000003382 -0.000006423 -0.000004363 -0.000006374 -0.000003852 0.000004076 -0.000001366 0.000001196 0.000004458 -0.000007795 -0.000007790 -0.000002006 -0.000008778 0.000005843 -0.000011575 -0.000019141 -0.000007356 -0.000004678 0.000002539 0.000000165 -0.000003014 0.000002684 0.000009173 0.000002355 0.000006074 -0.000002789 0.000001223 -0.000006351 -0.000012799 -0.000003782 -0.000019298 -0.000026905 -0.000021373 0.000004344 0.000008737 0.000009689 -0.000015876 0.000006109 0.000005527 0.000006610 0.000000130 -0.000021115 0.000002187 0.000009584 0.000010045 -0.000012267 0.000011955 -0.000003626 -0.000005136 -0.000008879 -0.000000325 0.000005109 0.000002748 -0.000002072 -0.000004814 0.000009893 -0.000012765 -0.000001524 0.000008795 0.000006331 0.000018761 0.000006926 0.000002070 0.000002725 -0.000017896 214.1552999999999 AuxInfo=1/0/N:17,14,15,16,8,6,7,11,4,5,9,12,13,10,3,2,1/E:(2,3)(6,7)(9,10)/CRV:13.3,16.1/rA:44OO1NCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;;s10;s1s9;s1s2s10;s10;s10;s11;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000212594 EM64L-G09RevD.01 18-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,14,15,16,8,6,7,11,4,5,9,12,13,10,3,2,1/E:(2,3)(6,7)(9,10)/CRV:13.3,16.1/rA:44OO1NCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;;s10;s1s9;s1s2s10;s10;s10;s11;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23016.inp" -scrdir="/scratch/" chk=000212594-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 000212594 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000202 0.000061 0.102952 0.026095 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.509396e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1273.3428282569 224 516 224 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,14,15,16,8,6,7,11,4,5,9,12,13,10,3,2,1/E:(2,3)(6,7)(9,10)/CRV:13.3,16.1/rA:44OO1NCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;;s10;s1s9;s1s2s10;s10;s10;s11;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327851 0.000000 3.787862 4.385610 0.000000 4.487627 4.314063 1.486999 0.000000 4.908606 5.674018 1.484815 2.456999 0.000000 5.848495 5.726064 2.495387 1.541667 2.936529 0.000000 6.188020 6.841643 2.492213 2.931779 1.542648 2.536027 0.000000 6.691432 6.837258 2.942290 2.539047 2.542797 1.546338 1.546421 0.000000 2.488411 3.358700 1.479975 2.471060 2.482067 3.825958 3.832636 4.367446 0.000000 2.427146 2.497772 5.924615 6.341855 6.999610 7.808169 8.368569 8.724942 4.541264 0.000000 2.911609 3.540890 6.683024 7.213295 7.807471 8.576063 9.098034 9.547005 5.367912 1.566462 0.000000 1.491943 2.754988 2.472744 3.206040 3.742940 4.449021 4.862563 5.316691 1.540673 3.816086 4.302147 0.000000 1.401828 1.253632 4.523039 4.847135 5.718085 6.290514 7.005126 7.268577 3.244202 1.539725 2.531442 2.462435 0.000000 2.893579 3.535948 6.079786 6.721250 6.878424 8.226532 8.359981 8.903304 4.603769 1.557318 2.537776 4.273801 2.516906 0.000000 3.763176 2.823849 6.889010 7.029891 7.999319 8.499205 9.342481 9.499625 5.584033 1.547285 2.574545 4.973593 2.511484 2.540202 0.000000 3.551473 3.706985 7.062916 7.393020 8.349498 8.627927 9.486692 9.776733 5.936876 2.636488 1.545288 4.636266 3.080751 3.963356 3.159877 0.000000 4.654107 5.180628 8.112365 8.548660 9.368542 9.680961 10.435684 10.817997 7.052711 3.992620 2.559511 5.653079 4.488372 5.090778 4.574585 1.544502 0.000000 4.866926 4.387442 2.154867 1.122470 2.744487 2.184235 3.351106 2.823380 2.808966 6.430331 7.499868 3.807923 5.016484 6.696809 6.957488 7.792106 9.064074 0.000000 4.066714 3.575245 2.121082 1.104876 3.406175 2.186138 3.935043 3.501843 2.638492 5.782738 6.586322 2.858823 4.251792 6.398500 6.381684 6.591850 7.758671 1.789067 0.000000 4.827821 6.011273 2.112593 3.402872 1.106035 3.933051 2.183984 3.502822 2.655329 6.967179 7.660745 3.812594 5.821743 6.683685 8.112871 8.322016 9.236875 3.742873 4.220137 0.000000 5.280071 5.788271 2.162806 2.758223 1.122827 3.366097 2.182754 2.831805 2.827607 7.112592 8.102256 4.295405 5.902818 6.866676 7.981565 8.747749 9.878367 2.568037 3.753893 1.795925 0.000000 6.513861 6.015106 3.446026 2.175888 3.931922 1.107093 3.503961 2.196358 4.634970 8.279916 9.104060 5.184712 6.758919 8.803200 8.798090 9.051160 10.155222 2.485499 2.520889 4.974964 4.173355 0.000000 5.855995 5.942760 2.767336 2.168877 3.355800 1.107203 2.825029 2.183523 4.084035 7.949021 8.526791 4.387937 6.423807 8.463167 8.734969 8.456351 9.371143 3.093754 2.488259 4.167811 4.056496 1.787814 0.000000 6.206861 7.068512 2.759407 3.346594 2.166736 2.820220 1.107284 2.181693 4.086148 8.522095 9.072332 4.821648 7.153376 8.595393 9.591913 9.367375 10.181289 4.039774 4.169674 2.475860 3.090469 3.843267 2.658186 0.000000 7.033784 7.765964 3.443682 3.928939 2.177444 3.504795 1.107183 2.197466 4.646486 9.174719 9.938156 5.788898 7.876722 9.019135 10.164345 10.424939 11.368029 4.159764 4.976729 2.524112 2.480710 4.359148 3.847052 1.788692 0.000000 7.660566 7.810493 3.938373 3.504235 3.506819 2.195134 2.194439 1.106449 5.398409 9.742885 10.503170 6.239699 8.265482 9.965302 10.520520 10.653788 11.635286 3.839857 4.351587 4.349547 3.845261 2.560779 2.507370 2.506337 2.559132 0.000000 7.030066 6.974238 3.373409 2.825909 2.830338 2.180395 2.181218 1.110049 4.632155 8.881440 9.853835 5.768380 7.471110 8.973712 9.543729 10.169436 11.313048 2.651649 3.834971 3.842926 2.661870 2.496378 3.094504 3.094007 2.500512 1.781409 0.000000 2.691959 2.872080 2.168380 2.618265 3.039919 4.127119 4.414638 4.708388 1.115866 4.216780 5.319287 2.179448 2.966583 4.253841 5.023944 5.948260 7.226478 2.528237 2.704138 3.383284 2.989244 4.742643 4.602245 4.870083 5.171383 5.791879 4.735843 0.000000 2.737470 4.100148 2.117239 3.381481 2.524574 4.601158 3.992856 4.848028 1.105456 4.736500 5.499367 2.164264 3.695760 4.461602 5.921185 6.287123 7.307980 3.637642 3.707535 2.247775 2.827125 5.500121 4.839608 4.231259 4.613685 5.861828 5.087169 1.790060 0.000000 3.909402 4.456987 7.685550 8.242673 8.744199 9.635493 10.082283 10.569363 6.320228 2.171650 1.109930 5.348638 3.476496 2.737421 2.787020 2.179019 2.795748 8.467006 7.640512 8.544187 8.981650 10.160897 9.615615 10.080605 10.882016 11.544925 10.835950 6.210664 6.354674 0.000000 2.588915 3.937040 6.318660 7.046631 7.357966 8.356465 8.629781 9.230282 5.026547 2.183377 1.107079 3.932869 2.779136 2.702339 3.514799 2.173264 2.767158 7.432259 6.520155 7.082971 7.745594 8.998113 8.236819 8.523155 9.432148 10.163651 9.610209 5.182823 5.007052 1.782474 0.000000 2.067903 3.745739 2.784337 3.747327 3.887258 4.734433 4.849670 5.499282 2.189837 4.466639 4.627442 1.100156 3.293845 4.856821 5.761543 4.903334 5.654798 4.522915 3.506281 3.747652 4.650049 5.581216 4.453637 4.577163 5.748934 6.320879 6.111053 3.097718 2.471174 5.656191 4.032310 0.000000 2.124484 2.420463 2.726317 2.940219 4.176798 4.106810 5.093976 5.241717 2.195681 4.065937 4.546244 1.103588 2.580567 4.839081 4.979679 4.549112 5.619915 3.607948 2.247979 4.485260 4.718542 4.667465 3.994514 5.043487 6.116053 6.105743 5.713956 2.571980 3.092873 5.639274 4.375854 1.810242 0.000000 3.910059 4.461901 7.177250 7.823160 7.937976 9.331126 9.431223 9.999282 5.699012 2.189905 2.782949 5.335396 3.479906 1.105815 2.772489 4.251880 5.211510 7.773901 7.484561 7.694207 7.899371 9.896308 9.562880 9.661567 10.060548 11.064107 10.051190 5.341971 5.498399 2.518655 3.056176 5.853369 5.883483 0.000000 3.258780 3.515226 5.846685 6.398791 6.534657 7.930700 8.044439 8.522056 4.403710 2.212115 3.516832 4.420178 2.772286 1.105692 2.793849 4.822439 6.070822 6.201028 6.175004 6.422162 6.352757 8.460918 8.306907 8.417173 8.646466 9.612117 8.463810 3.836192 4.273144 3.761156 3.727066 5.152229 4.966633 1.788073 0.000000 2.583885 3.936203 5.690818 6.548598 6.388708 7.997271 7.863138 8.572083 4.226244 2.208224 2.766177 3.905010 2.779696 1.102973 3.509423 4.219459 5.161886 6.636997 6.327862 6.043287 6.477320 8.690653 8.162600 8.020918 8.479826 9.611664 8.721922 4.117041 3.880441 3.078087 2.465287 4.289367 4.669456 1.794295 1.792121 0.000000 4.592418 3.918673 7.891409 8.103141 8.953886 9.581537 10.334124 10.552478 6.537218 2.183201 2.778492 5.911875 3.475373 2.813642 1.105725 3.448092 4.637494 8.022438 7.473799 8.992311 8.922012 9.898916 9.804927 10.572361 11.126675 11.582332 10.589327 6.002563 6.765129 2.533111 3.768945 6.618826 5.990749 2.590994 3.190369 3.817490 0.000000 4.081746 2.837209 6.732464 6.774185 7.751171 8.267660 9.110710 9.195781 5.462868 2.197516 3.537342 5.142700 2.795425 2.750832 1.104094 4.191217 5.646747 6.530762 6.210588 7.940473 7.586330 8.510600 8.639265 9.483253 9.882672 10.240686 9.116187 4.716204 5.816661 3.773521 4.354831 6.054113 5.151219 3.068583 2.546093 3.777945 1.793374 0.000000 4.062475 2.709988 7.046011 7.014629 8.279694 8.404939 9.519493 9.541169 5.869642 2.208352 2.884830 5.103540 2.740790 3.514595 1.102238 2.890684 4.330437 7.003828 6.230374 8.491113 8.327373 8.606564 8.581820 9.722357 10.414098 10.512271 9.630753 5.344626 6.372492 3.232295 3.892040 5.890786 4.876710 3.811897 3.790232 4.378219 1.795238 1.775331 0.000000 4.260389 3.817963 7.652362 7.809745 8.974678 9.063071 10.116084 10.275737 6.534296 2.892833 2.188722 5.322945 3.455883 4.316845 2.828231 1.106977 2.177438 8.108401 6.944036 9.042563 9.287235 9.372253 8.960344 10.069122 11.071419 11.162039 10.596371 6.383785 6.972469 2.531258 3.094431 5.740740 5.098636 4.499724 5.059227 4.812670 3.018880 3.863566 2.287972 0.000000 3.074078 3.155346 6.256434 6.507991 7.609611 7.666001 8.650521 8.869860 5.269650 2.875316 2.183498 3.879360 2.719690 4.273677 3.515379 1.108488 2.178372 6.989399 5.660239 7.660105 8.072785 8.071035 7.443261 8.495822 9.631429 9.705793 9.312661 5.358665 5.751434 3.096461 2.535915 4.142634 3.630578 4.804688 5.006579 4.431445 4.086663 4.396580 3.117484 1.774875 0.000000 5.360752 5.875114 8.977159 9.454742 10.184372 10.648240 11.322471 11.748941 7.826665 4.304832 2.824019 6.505110 5.113068 5.233020 4.738370 2.199181 1.106603 9.904811 8.691484 10.002922 10.637586 11.130269 10.384533 11.103379 12.221186 12.600120 12.200445 7.935019 7.996825 2.604984 3.125287 6.537421 6.553702 5.116847 6.256614 5.370632 4.537580 5.839293 4.605452 2.545410 3.106061 0.000000 4.471160 5.464242 7.813611 8.403736 8.997330 9.478568 10.026216 10.532782 6.800281 4.294375 2.821949 5.380545 4.644466 5.200066 5.180997 2.198720 1.106380 9.005178 7.696582 8.766123 9.589479 10.050306 9.097779 9.689890 10.925628 11.320974 11.096070 7.131566 6.952465 3.163053 2.573067 5.181514 5.481256 5.391984 6.216283 5.033136 5.313628 6.207512 5.070863 3.104390 2.542679 1.786198 0.000000 5.362859 5.640215 8.581192 8.889711 9.905411 9.920444 10.869234 11.146843 7.645164 4.827824 3.526312 6.182175 5.146145 6.057955 5.240834 2.202941 1.105436 9.455705 8.020307 9.847833 10.461011 10.318980 9.541025 10.565682 11.848482 11.903707 11.684981 7.835008 8.010324 3.810440 3.787142 6.164126 5.976487 6.222336 6.984166 6.169968 5.351671 6.294578 4.786545 2.521763 2.525231 1.787204 1.787495 0.000000 C14H27NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,14,15,16,8,6,7,11,4,5,9,12,13,10,3,2,1/E:(2,3)(6,7)(9,10)/CRV:13.3,16.1/rA:44OO1NCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;;s10;s1s9;s1s2s10;s10;s10;s11;s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9940671 0.1605068 0.1563811 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= 12246 NPrTT= 60469 LenC2= 10589 LenP2D= 33213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.36D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -753.439733678743 -753.592109921808 -0.152376243065 -753.704215881416 -0.112105959608 -752.736990117454 0.967225763962 -753.780665196309 -1.043675078855 -753.870945320416 -0.090280124106 -753.878951388346 -0.008006067930 -753.879521532025 -0.000570143679 -753.879598628567 -0.000077096542 -753.879601327584 -0.000002699017 -753.879710990361 -0.000109662776 -753.879711141321 -0.000000150961 -753.879711189212 -0.000000047891 -753.879711441637 -0.000000252425 -753.879711446226 -0.000000004590 -753.879711446603 -0.000000000377 -753.879711446642 -0.000000000038 -753.879711446623 0.000000000019 -753.879711447 18 7.499477502151e+02 -4.301715341678e+03 1.524545051760e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400034. IVT= 172234 IEndB= 172234 NGot= 939524096 MDV= 621819263 LenX= 621819263 LenY= 621768646 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= 25200 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323240543. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 1.62D+02 5.00D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 6.60D+01 2.59D+00. 132 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 5.91D-02 1.95D-02. 132 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 1.42D-05 2.37D-04. 55 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 9.89D-10 2.41D-06. 3 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 4.58D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 586 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.006 2.154 146.451 -1.223 1.453 147.963 261.184 6.986 231.210 2.075 -1.252 270.039 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3069.500S 2017-11-18T10:57:29.000+01:00 -18.79753 -18.75355 -13.98631 -10.01750 -9.94502 -9.92499 -9.91963 -9.91492 -9.91153 -9.89110 -9.88822 -9.88775 -9.88749 -9.88647 -9.88583 -9.87915 -9.87838 -0.99864 -0.92138 -0.83853 -0.74997 -0.72028 -0.68989 -0.67585 -0.67092 -0.61537 -0.60721 -0.59787 -0.55789 -0.55206 -0.53233 -0.52131 -0.48766 -0.47855 -0.44049 -0.43519 -0.41585 -0.41239 -0.40533 -0.39992 -0.39595 -0.38787 -0.38037 -0.37419 -0.36368 -0.35951 -0.35098 -0.34634 -0.34072 -0.33766 -0.33562 -0.32459 -0.32219 -0.31404 -0.30355 -0.30192 -0.29833 -0.29225 -0.28245 -0.27841 -0.27242 -0.27172 -0.27060 -0.26738 -0.24765 -0.21815 -0.16211 -0.04023 0.04510 0.07775 0.08954 0.09682 0.09864 0.10104 0.10512 0.10860 0.11339 0.11885 0.12559 0.12898 0.13028 0.13364 0.13920 0.14372 0.14530 0.15362 0.15853 0.15918 0.16367 0.16657 0.17469 0.17643 0.18211 0.18736 0.19034 0.19245 0.19418 0.20110 0.20341 0.20697 0.20926 0.21635 0.21877 0.22157 0.22342 0.22795 0.23540 0.23861 0.24316 0.24557 0.25752 0.26170 0.26446 0.27548 0.28631 0.29039 0.29749 0.29896 0.30372 0.31463 0.32190 0.32698 0.33282 0.34225 0.35031 0.35371 0.36453 0.36979 0.37129 0.38423 0.39490 0.39999 0.40795 0.41594 0.42378 0.42630 0.43011 0.44089 0.45262 0.46978 0.47151 0.48378 0.49017 0.49211 0.50377 0.50798 0.53281 0.53777 0.54534 0.56526 0.57730 0.61485 0.66171 0.68131 0.70627 0.73892 0.76102 0.76996 0.79968 0.83912 0.84579 0.86222 0.87067 0.88197 0.89237 0.90936 0.91501 0.93711 0.94731 0.95998 0.96844 0.98601 1.00107 1.00334 1.01611 1.02266 1.04359 1.05478 1.07167 1.08527 1.08675 1.10539 1.10864 1.11243 1.12350 1.13519 1.13806 1.14433 1.16235 1.16750 1.18555 1.18824 1.19918 1.21493 1.24577 1.25041 1.25999 1.27705 1.32818 1.34766 1.38566 1.40410 1.44919 1.45991 1.55670 1.73144 1.77955 22.42352 22.47852 22.53082 22.55321 22.58625 22.59239 22.60013 22.63863 22.64244 22.65685 22.67326 22.67582 22.67870 22.69936 31.54909 41.53261 41.56887 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.274037 -0.233803 -0.084391 -0.366679 -0.371257 -0.390513 -0.385307 -0.399415 -0.342018 0.196496 -0.369488 -0.315771 0.197566 -0.723501 -0.731344 -0.381739 -0.694998 0.177380 0.219546 0.210900 0.169302 0.193456 0.204182 0.203056 0.191857 0.214121 0.189343 0.222283 0.213223 0.191278 0.213338 0.235164 0.232015 0.212540 0.215907 0.238364 0.204335 0.221894 0.236631 0.209901 0.213401 0.207947 0.211208 0.217626 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 N C C C C C C C C C C C C C C -0.274037 -0.233803 -0.084391 0.030247 0.008945 0.007125 0.009606 0.004049 0.093489 0.196496 0.035128 0.151408 0.197566 -0.056690 -0.068484 0.041562 -0.058216 0.00000 1.59360347e-01 -2.38535904e-01 -5.42245863e-01 1.98006168e+02 2.15354437e+00 1.46451135e+02 -1.22274878e+00 1.45295524e+00 1.47962980e+02 -15.3263 -0.0010 -0.0009 -0.0007 1.4948 6.3749 16.0744 25.6280 30.1928 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3695 25.1643 30.0053 45.6707 66.6330 74.9048 82.2679 100.9455 153.7154 176.3426 194.6843 203.0152 225.0501 228.8321 239.6554 243.5487 272.6082 305.1430 313.7518 327.8501 349.0658 360.2136 372.5145 394.5588 439.1759 449.6119 456.0195 503.0401 559.6519 588.8472 717.1375 737.2356 742.9889 758.1679 798.2615 808.2074 836.4347 851.1065 855.3899 866.4281 895.6675 906.0157 935.9906 937.6888 957.2203 961.0167 993.4579 1000.4659 1043.3425 1050.7925 1051.2224 1059.8999 1067.4103 1097.6768 1101.7917 1103.2787 1115.2480 1130.1381 1149.3143 1160.5724 1175.1332 1197.3223 1211.8217 1216.0452 1255.8450 1262.0424 1266.5254 1274.3603 1289.9492 1293.9764 1297.2496 1312.3795 1318.0652 1331.4704 1339.7592 1346.6143 1351.7777 1354.2532 1370.2838 1377.4315 1389.0619 1391.4842 1396.4007 1447.9890 1450.2097 1450.3760 1459.3973 1462.0310 1463.2582 1468.2947 1469.2434 1471.3404 1474.2801 1475.9731 1477.0113 1482.1207 1484.8764 1489.8688 1621.4106 2825.0769 2835.2792 2901.4889 2967.2630 2967.8468 2972.1522 2978.6836 2980.0107 2984.5548 2986.4645 2989.9531 3019.5007 3023.3009 3033.7363 3035.3071 3040.7092 3043.1544 3044.5709 3045.9892 3055.2229 3069.8823 3070.5104 3072.6074 3084.5692 3096.0229 3101.6480 3124.0756 3.1886 4.0142 3.5431 4.3212 1.6093 4.7918 3.5515 3.1176 2.3608 2.7385 1.1616 1.7056 1.3305 1.5139 1.8459 1.5954 3.0854 2.5142 2.4777 2.6518 3.2496 3.0908 2.5768 2.1637 3.2877 2.8694 2.9471 2.9384 2.4383 2.7071 3.8308 1.4438 2.2302 3.7570 1.5220 1.4253 2.0557 1.8031 1.9009 1.5143 2.3359 2.2305 3.4535 1.5080 1.3109 1.7891 2.5017 1.2904 2.2022 2.5474 1.9321 1.7509 2.3304 3.2878 1.7934 2.2215 2.2416 1.7875 1.3514 2.3676 2.6696 1.3881 2.3863 2.0974 1.3882 1.3317 1.2199 1.4654 1.2264 1.4626 1.3075 1.2712 1.3446 1.3114 1.4174 1.4840 1.4742 1.3928 1.3829 1.2083 1.2103 1.3768 1.2242 1.0854 1.0755 1.0919 1.0880 1.0607 1.0855 1.0891 1.0541 1.0564 1.0530 1.0869 1.0427 1.0939 1.0742 1.0659 9.7430 1.0716 1.0704 1.0690 1.0596 1.0625 1.0372 1.0367 1.0593 1.0613 1.0612 1.0369 1.0973 1.0882 1.0948 1.0723 1.0845 1.0819 1.1015 1.1020 1.1035 1.1008 1.1001 1.0996 1.0995 1.0998 1.0987 1.1076 0.0001 0.0015 0.0019 0.0053 0.0042 0.0158 0.0142 0.0187 0.0329 0.0502 0.0259 0.0414 0.0397 0.0467 0.0625 0.0558 0.1351 0.1379 0.1437 0.1679 0.2333 0.2363 0.2107 0.1985 0.3736 0.3418 0.3611 0.4381 0.4500 0.5530 1.1608 0.4624 0.7254 1.2724 0.5714 0.5485 0.8474 0.7695 0.8195 0.6698 1.1041 1.0788 1.7826 0.7812 0.7077 0.9735 1.4548 0.7610 1.4124 1.6572 1.2580 1.1589 1.5644 2.3341 1.2827 1.5932 1.6427 1.3451 1.0517 1.8789 2.1721 1.1725 2.0647 1.8274 1.2899 1.2497 1.1529 1.4022 1.2023 1.4429 1.2964 1.2900 1.3763 1.3698 1.4989 1.5855 1.5871 1.5050 1.5299 1.3508 1.3759 1.5706 1.4065 1.3408 1.3327 1.3533 1.3653 1.3359 1.3693 1.3833 1.3406 1.3474 1.3485 1.3950 1.3403 1.4158 1.3955 1.3940 15.0913 5.0388 5.0695 5.3021 5.4968 5.5139 5.3982 5.4192 5.5423 5.5698 5.5765 5.4614 5.8945 5.8603 5.9364 5.8208 5.9078 5.9031 6.0155 6.0241 6.0688 6.1125 6.1109 6.1165 6.1637 6.2110 6.2273 6.3690 0.1808 0.4150 0.1126 0.7659 0.0344 0.4410 0.6120 0.4452 0.1162 1.0353 0.1353 0.9645 0.2725 0.6362 0.5061 0.8381 2.7949 5.7985 1.6519 8.2650 3.4364 2.8240 10.3394 6.6252 0.9816 0.5300 2.8818 2.3654 1.5162 0.6685 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