Gaussian 09 GINC-KIMIK2033 CBGUSER 000196234 EM64L-G09RevD.01 31-Oct-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 212.16259999999988 0 1 AuxInfo=1/0/N:16,17,15,14,8,9,11,10,12,4,5,6,7,13,2,3,1/E:(1,2)(6,7,8,9)(10,11)(12,13)/CRV:14.3,15.2/rA:41ON2NCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s4s5;s4s6;s5s6;s4s7;s5s7;s2s6s7;s1;s3s14;s3;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18856.inp" -scrdir="/scratch/" chk=000196234.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 000196234 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 16 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 14 15 15 16 16 16 17 17 17 2 14 13 15 16 17 8 9 11 18 8 10 12 19 9 10 13 20 11 12 13 21 22 23 24 25 26 27 28 29 30 31 15 32 33 34 35 36 37 38 39 40 41 1.3987 1.4624 1.2969 1.4981 1.4933 1.4937 1.5446 1.5451 1.5451 1.1125 1.5446 1.5451 1.5451 1.1125 1.5445 1.5446 1.5253 1.1141 1.5438 1.5439 1.5216 1.1144 1.1038 1.1037 1.1038 1.1046 1.1049 1.1037 1.1046 1.1038 1.1037 1.1048 1.5354 1.1061 1.1004 1.1107 1.1113 1.1019 1.0994 1.102 1.1017 1.0997 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 2 1 15 15 16 8 8 8 9 9 11 8 8 8 10 10 12 9 9 9 10 10 13 11 11 11 12 12 13 4 4 4 5 5 22 4 4 4 6 6 24 5 5 5 6 6 26 4 4 4 7 7 28 5 5 5 7 7 30 2 2 6 1 1 1 15 15 32 3 3 3 14 14 34 3 3 3 36 36 37 3 3 3 39 39 40 1 2 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 14 13 16 17 17 9 11 18 11 18 18 10 12 19 12 19 19 10 13 20 13 20 20 12 13 21 13 21 21 5 22 23 22 23 23 6 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 6 7 7 15 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 109.1164 113.3564 110.7867 110.8799 110.2417 109.4978 109.5024 109.5496 109.3746 109.4389 109.4638 109.4962 109.5054 109.5529 109.3754 109.437 109.4602 110.1339 107.8085 110.0051 107.7511 109.9844 111.108 110.0881 108.0385 110.1188 107.9844 110.107 110.4554 109.7601 110.1783 110.2109 110.1741 110.2066 106.26 109.7321 110.3679 110.3678 109.9211 110.0451 106.3577 109.7332 110.3591 110.388 110.0191 109.9408 106.3514 109.6021 110.421 110.4019 110.058 109.9866 106.3273 109.5997 110.4216 110.4131 110.0081 110.0348 106.3196 118.192 128.3583 113.4495 109.3266 100.5123 110.598 112.4885 112.9272 110.3074 107.5539 114.1029 110.436 109.9724 108.7636 105.926 108.9426 115.0002 108.8938 108.2658 106.9281 108.5155 109.1894 114.9424 108.8172 108.1017 107.1308 108.3838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 14 2 2 2 1 1 16 16 16 17 17 17 15 15 15 17 17 17 15 15 15 16 16 16 9 9 9 11 11 11 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 9 9 9 18 18 18 10 10 10 12 12 12 19 19 19 8 8 8 12 12 12 19 19 19 8 8 8 10 10 10 19 19 19 10 10 10 13 13 13 20 20 20 9 9 9 13 13 13 20 20 20 9 9 10 10 20 20 12 12 12 13 13 13 21 21 21 11 11 11 13 13 13 21 21 21 11 11 12 12 21 21 1 1 1 32 32 32 33 33 33 1 1 1 1 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 2 14 14 14 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 13 15 32 33 6 7 14 34 35 14 34 35 36 37 38 36 37 38 39 40 41 39 40 41 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 7 28 29 7 28 29 7 28 29 4 22 23 4 22 23 4 22 23 6 26 27 6 26 27 6 26 27 7 30 31 7 30 31 7 30 31 4 24 25 4 24 25 4 24 25 5 26 27 5 26 27 5 26 27 2 7 2 7 2 7 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 2 6 2 6 2 6 3 34 35 3 34 35 3 34 35 -179.9306 79.2062 -162.282 -45.7416 -179.5897 0.2486 -151.3975 86.3271 -32.8489 85.8588 -36.4166 -155.5926 178.0644 -60.2223 61.7792 -58.8223 62.891 -175.1075 -57.6675 63.9797 -174.2886 179.2737 -59.0792 62.6526 60.0018 -178.5027 -61.5554 -59.9153 61.5803 178.5275 -179.9734 -58.4779 58.4694 -59.2332 62.0512 179.3277 60.7621 -177.9534 -60.677 -179.3257 -58.0413 59.2352 59.3429 -179.2526 -61.9603 -60.6496 60.7549 178.0472 179.4535 -59.142 58.1503 -60.0021 178.4999 61.5577 59.9168 -61.5813 -178.5234 179.9744 58.4764 -58.4658 59.2337 -179.3646 -62.089 -60.7648 60.637 177.9126 179.328 -59.2702 58.0054 -59.3415 61.9995 179.2895 60.6513 -178.0076 -60.7176 -179.4558 -58.1147 59.1753 58.8678 -62.685 -179.4995 -58.4443 -179.9971 63.1883 -179.7423 58.7048 -58.1097 -58.8697 179.5245 62.7214 58.4781 -63.1277 -179.9309 179.7282 58.1224 -58.6808 -120.7686 59.3695 120.3861 -59.4757 -0.1603 179.9779 -59.2212 179.156 62.332 58.4794 -63.1435 -179.9674 179.1914 57.5686 -59.2554 59.2194 -62.3704 -179.1841 -58.5146 179.8955 63.0819 -179.1862 59.224 -57.5897 120.6876 -59.4677 -120.2677 59.5769 0.1859 -179.9695 166.8546 -68.3467 47.2354 56.0953 -179.1061 -63.524 -69.5625 55.2361 170.8182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 246 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10066 LenP2D= 32549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.42D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00283 0.00358 0.00453 0.00467 0.00753 0.00920 0.00925 0.00966 0.00996 0.01069 0.01080 0.01942 0.02668 0.02909 0.03038 0.03131 0.03794 0.04045 0.04246 0.04490 0.04533 0.04556 0.04576 0.04635 0.04641 0.04676 0.04798 0.04870 0.05033 0.05230 0.05302 0.05403 0.05521 0.05811 0.06003 0.06029 0.06227 0.06818 0.06860 0.07141 0.07160 0.07266 0.07459 0.07754 0.07763 0.07781 0.07797 0.07802 0.08086 0.08132 0.08470 0.08754 0.08799 0.09023 0.09047 0.09067 0.11668 0.12155 0.13435 0.14274 0.14902 0.14982 0.15974 0.16000 0.16028 0.16055 0.16149 0.17809 0.17978 0.19140 0.22486 0.24228 0.24934 0.25042 0.25149 0.25311 0.25667 0.25715 0.25790 0.25824 0.26650 0.27855 0.28151 0.28855 0.29015 0.29401 0.29619 0.32103 0.32246 0.32322 0.32341 0.32468 0.32546 0.33004 0.33074 0.33148 0.33161 0.33176 0.33188 0.33200 0.33259 0.33265 0.33270 0.33274 0.33282 0.33308 0.33388 0.33480 0.33492 0.33537 0.33622 0.33731 0.34048 0.35158 0.39213 0.46376 0.71374 RFO step: Lambda=-1.67051477D-07. 1 2 0.00106025 0.00000091 0.00000053 0.00000004 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 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 A86 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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.80947 2.78762 2.47922 2.80133 2.78970 2.79184 2.93642 2.93523 2.93591 2.09377 2.93645 2.93556 2.93681 2.09359 2.94729 2.94812 2.87736 2.08773 2.94954 2.94875 2.87410 2.08282 2.09499 2.09497 2.09477 2.09284 2.09248 2.09457 2.09267 2.09476 2.09466 2.09234 2.91111 2.08508 2.08870 2.11197 2.08949 2.08919 2.11695 2.08711 2.08476 2.11677 2.08830 1.87854 1.94220 1.97345 1.97407 1.95012 1.91081 1.90984 1.91318 1.91031 1.91036 1.90929 1.90986 1.91038 1.91394 1.90948 1.91041 1.90973 1.90626 1.89061 1.93307 1.88876 1.93171 1.91242 1.90532 1.88562 1.93232 1.88510 1.93085 1.92341 1.91517 1.91954 1.91942 1.91984 1.91960 1.86987 1.91316 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0.00036 0.00024 -0.00008 -0.00014 -0.00020 -0.00010 -0.00015 -0.00022 -0.00012 -0.00018 -0.00024 0.00002 -0.00006 0.00012 0.00004 0.00010 0.00002 0.00011 0.00005 -0.00002 0.00002 -0.00003 -0.00010 0.00001 -0.00004 -0.00011 -0.00005 0.00003 -0.00006 0.00010 0.00018 0.00009 0.00008 0.00016 0.00006 -0.00010 -0.00001 -0.00013 -0.00004 -0.00011 -0.00002 0.00072 0.00069 0.00079 0.00070 0.00067 0.00077 0.00104 0.00101 0.00111 2.80947 2.78768 2.47924 2.80146 2.78967 2.79184 2.93642 2.93524 2.93591 2.09372 2.93645 2.93561 2.93680 2.09354 2.94728 2.94805 2.87734 2.08776 2.94952 2.94871 2.87407 2.08282 2.09500 2.09498 2.09477 2.09284 2.09249 2.09456 2.09267 2.09477 2.09467 2.09234 2.91105 2.08506 2.08876 2.11195 2.08946 2.08915 2.11704 2.08702 2.08469 2.11687 2.08826 1.87867 1.94190 1.97390 1.97411 1.95019 1.91077 1.90982 1.91320 1.91038 1.91036 1.90927 1.90985 1.91034 1.91395 1.90953 1.91043 1.90970 1.90618 1.89065 1.93312 1.88872 1.93176 1.91240 1.90536 1.88549 1.93239 1.88507 1.93087 1.92343 1.91517 1.91952 1.91938 1.91982 1.91956 1.86999 1.91315 1.92389 1.92557 1.90735 1.91820 1.87532 1.91409 1.92573 1.92419 1.91721 1.90645 1.87577 1.91812 1.92652 1.92289 1.91867 1.90325 1.87380 1.91799 1.92348 1.92552 1.90401 1.91804 1.87425 2.05163 2.24235 1.98919 1.94012 1.83010 1.90290 1.92334 1.95260 1.91069 1.94356 1.96702 1.89498 1.89880 1.88443 1.87196 1.91198 1.98250 1.91618 1.88046 1.88373 1.88619 1.92746 1.97100 1.91308 1.88151 1.88144 1.88671 -3.09823 1.38690 -2.81827 -0.77361 -3.11918 0.01610 -2.66686 1.47682 -0.59440 1.37715 -0.76236 -2.83358 3.04078 -1.13885 0.97509 -0.99088 1.11267 -3.05658 -0.95299 1.15518 -3.02336 3.07878 -1.09623 1.00841 1.04656 -3.12251 -1.06714 -1.04711 1.06701 3.12237 -3.14090 -1.02679 1.02858 -1.04585 1.05430 3.12267 1.04748 -3.13556 -1.06718 3.13989 -1.04315 1.02522 1.04389 -3.12018 -1.05372 -1.05002 1.06909 3.13556 3.14009 -1.02398 1.04248 -1.04569 3.12356 1.06790 1.04668 -1.06725 -3.12291 -3.14139 1.02786 -1.02780 1.04518 -3.12385 -1.05463 -1.04769 1.06646 3.13568 -3.14015 -1.02599 1.04322 -1.04288 1.05595 3.12271 1.04969 -3.13466 -1.06790 -3.14059 -1.04176 1.02501 1.04321 -1.06697 -3.12087 -1.01029 -3.12047 1.10882 -3.10810 1.06490 -0.98899 -1.04348 3.12042 1.06710 1.01124 -1.10805 3.12181 3.10701 0.98773 -1.06560 -2.11554 1.03147 2.10301 -1.03317 -0.00484 -3.14103 -1.03573 3.12364 1.07374 1.01005 -1.11376 3.11952 3.11770 0.99389 -1.05601 1.03491 -1.07568 -3.12621 -1.01114 -3.12173 1.11093 -3.11761 1.05498 -0.99554 2.11963 -1.02809 -2.10471 1.03075 0.00640 -3.14132 3.10810 -0.99681 1.02934 1.08684 -3.01806 -0.99192 -1.04316 1.13513 -3.12191 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000017 0.005519 0.001060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.392077e-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 1 1 2 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 14 14 14 15 15 16 16 16 17 17 17 2 14 13 15 16 17 8 9 11 18 8 10 12 19 9 10 13 20 11 12 13 21 22 23 24 25 26 27 28 29 30 31 15 32 33 34 35 36 37 38 39 40 41 1.4867 1.4751 1.3119 1.4824 1.4762 1.4774 1.5539 1.5533 1.5536 1.108 1.5539 1.5534 1.5541 1.1079 1.5596 1.5601 1.5226 1.1048 1.5608 1.5604 1.5209 1.1022 1.1086 1.1086 1.1085 1.1075 1.1073 1.1084 1.1074 1.1085 1.1084 1.1072 1.5405 1.1034 1.1053 1.1176 1.1057 1.1055 1.1202 1.1044 1.1032 1.1201 1.1051 -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 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 A86 2 1 15 15 16 8 8 8 9 9 11 8 8 8 10 10 12 9 9 9 10 10 13 11 11 11 12 12 13 4 4 4 5 5 22 4 4 4 6 6 24 5 5 5 6 6 26 4 4 4 7 7 28 5 5 5 7 7 30 2 2 6 1 1 1 15 15 32 3 3 3 14 14 34 3 3 3 36 36 37 3 3 3 39 39 40 1 2 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 14 13 16 17 17 9 11 18 11 18 18 10 12 19 12 19 19 10 13 20 13 20 20 12 13 21 13 21 21 5 22 23 22 23 23 6 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 6 7 7 15 32 33 32 33 33 14 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 107.6324 111.2797 113.0703 113.1057 111.7339 109.4816 109.4257 109.6174 109.4526 109.4556 109.3943 109.4267 109.4568 109.6605 109.405 109.4587 109.4195 109.2209 108.3238 110.7565 108.2182 110.679 109.5734 109.1666 108.0381 110.7138 108.0081 110.6297 110.2031 109.7309 109.9813 109.9746 109.9988 109.9848 107.1356 109.6161 110.2359 110.3256 109.2866 109.9023 107.4419 109.6678 110.3358 110.2498 109.8455 109.24 107.4675 109.8984 110.3814 110.1762 109.929 109.0564 107.3545 109.8919 110.2083 110.3263 109.0979 109.8931 107.3801 117.5443 128.4909 113.9639 111.1406 104.8553 109.0221 110.2203 111.8811 109.475 111.376 112.6973 108.5661 108.7865 107.9756 107.2508 109.547 113.5925 109.7928 107.7438 107.9258 108.0672 110.4478 112.9373 109.6 107.8021 107.7928 108.0978 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 14 2 2 2 1 1 16 16 16 17 17 17 15 15 15 17 17 17 15 15 15 16 16 16 9 9 9 11 11 11 18 18 18 8 8 8 11 11 11 18 18 18 8 8 8 9 9 9 18 18 18 10 10 10 12 12 12 19 19 19 8 8 8 12 12 12 19 19 19 8 8 8 10 10 10 19 19 19 10 10 10 13 13 13 20 20 20 9 9 9 13 13 13 20 20 20 9 9 10 10 20 20 12 12 12 13 13 13 21 21 21 11 11 11 13 13 13 21 21 21 11 11 12 12 21 21 1 1 1 32 32 32 33 33 1 1 1 1 2 2 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 2 14 14 14 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 13 15 32 33 6 7 14 34 35 14 34 35 36 37 38 36 37 38 39 40 41 39 40 41 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 7 28 29 7 28 29 7 28 29 4 22 23 4 22 23 4 22 23 6 26 27 6 26 27 6 26 27 7 30 31 7 30 31 7 30 31 4 24 25 4 24 25 4 24 25 5 26 27 5 26 27 5 26 27 2 7 2 7 2 7 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 2 6 2 6 2 6 3 34 35 3 34 35 3 34 -177.5704 79.4433 -161.482 -44.3339 -178.6912 0.9417 -152.8657 84.5477 -34.1102 78.8685 -43.7181 -162.376 174.233 -65.2394 55.881 -56.7928 63.7349 -175.1447 -54.6921 66.1108 -173.3088 176.3523 -62.8447 57.7356 59.9629 -178.905 -61.1475 -59.9928 61.1393 178.8968 -179.9602 -58.8281 58.9294 -59.9148 60.4228 178.9269 60.0245 -179.6379 -61.1339 179.9094 -59.753 58.7511 59.8149 -178.7732 -60.3795 -60.1586 61.2533 179.647 179.9189 -58.6692 59.7245 -59.9176 178.9609 61.1868 59.9653 -61.1562 -178.9303 -179.9909 58.8875 -58.8866 59.8848 -178.9873 -60.4367 -60.0298 61.098 179.6486 -179.9183 -58.7905 59.7601 -59.7508 60.5111 178.9222 60.1454 -179.5927 -61.1816 -179.9421 -59.6801 58.7309 59.7622 -61.1515 -178.8243 -57.8989 -178.8126 63.5145 -178.0922 60.9941 -56.6787 -59.7821 178.7948 61.1517 57.9455 -63.4776 178.8792 178.0257 56.6026 -61.0405 -121.2124 59.102 120.4869 -59.1987 -0.2833 -179.9689 -59.3493 178.9684 61.5218 57.8704 -63.8119 178.7415 178.6305 56.9482 -60.4984 59.2989 -61.6337 -179.1148 -57.9398 -178.8724 63.6465 -178.6303 60.4371 -57.044 121.4511 -58.9051 -120.5837 59.0601 0.3729 -179.9833 178.0396 -57.1523 58.9314 62.2315 -172.9603 -56.8766 -59.8281 64.9801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.16259999999988 AuxInfo=1/0/N:16,17,15,14,8,9,11,10,12,4,5,6,7,13,2,3,1/E:(1,2)(6,7,8,9)(10,11)(12,13)/CRV:14.3,15.2/rA:41ON2NCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s4s5;s4s6;s5s6;s4s7;s5s7;s2s6s7;s1;s3s14;s3;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.398675 0.000000 3.726999 4.374295 0.000000 4.875146 4.107663 7.996836 0.000000 4.867590 4.104619 8.436732 2.526763 0.000000 3.677425 2.424347 6.634497 2.526770 2.526788 0.000000 2.797181 2.539018 6.388857 2.524170 2.524122 2.547328 0.000000 5.572014 4.795202 8.995724 1.544554 1.544589 2.955566 2.953861 0.000000 4.561931 3.464489 7.326213 1.545148 2.964220 1.544533 2.965761 2.523145 0.000000 4.553859 3.460898 7.805089 2.964183 1.545111 1.544571 2.965712 2.523118 2.532515 0.000000 3.896375 3.546584 7.107951 1.545123 2.963364 2.969926 1.543848 2.523196 2.521691 3.573161 0.000000 3.886943 3.543088 7.600232 2.963440 1.545098 2.969967 1.543860 2.523251 3.573242 2.521652 2.530663 0.000000 2.253124 1.296914 5.580341 2.903115 2.902357 1.525261 1.521618 3.501954 2.480523 2.479648 2.480654 2.479813 0.000000 1.462413 2.331236 2.447309 6.211106 6.204262 4.753505 4.254145 6.958239 5.696411 5.688960 5.292380 5.284365 3.512521 0.000000 2.445896 3.004456 1.498103 6.499171 7.025088 5.229346 4.958158 7.516441 5.866775 6.445794 5.630268 6.230879 4.145865 1.535417 0.000000 4.797821 5.458450 1.493348 8.653790 9.433989 7.589499 7.247238 9.806749 8.041211 8.877264 7.723553 8.589966 6.555018 3.726525 2.462176 0.000000 4.505179 4.815872 1.493676 8.614379 8.900815 6.906154 7.145978 9.548011 7.719196 8.038345 7.933346 8.243967 6.089483 3.164402 2.463827 2.450434 0.000000 5.762340 5.043539 8.668261 1.112451 3.494071 3.493193 3.491309 2.184747 2.183835 3.970501 2.184135 3.969703 3.914444 7.062324 7.179574 9.177910 9.326379 0.000000 5.751347 5.039272 9.357391 3.494106 1.112468 3.493215 3.491262 2.184833 3.970559 2.183792 3.969655 2.184080 3.913478 7.051967 7.985508 10.415553 9.777632 4.341956 0.000000 3.932895 2.541301 6.376206 3.499439 3.499278 1.114116 3.513084 3.968556 2.191852 2.191619 3.975495 3.975369 2.188976 4.715748 5.076727 7.367048 6.418910 4.347424 4.347193 0.000000 2.380393 2.716063 5.921455 3.498640 3.498504 3.508717 1.114441 3.970582 3.969283 3.969162 2.192957 2.192816 2.177741 3.802985 4.577471 6.742546 6.842579 4.348083 4.347906 4.351555 0.000000 6.125839 5.546545 9.631873 2.186382 2.186359 3.967193 3.351136 1.103823 3.488660 3.488599 2.778054 2.778073 4.256903 7.564661 8.155784 10.393199 10.300715 2.513062 2.513080 5.021126 4.189894 0.000000 6.439465 5.509951 9.745696 2.186724 2.186699 3.351296 3.964847 1.103722 2.778224 2.778156 3.488860 3.488862 4.256719 7.767323 8.271686 10.560621 10.186052 2.513456 2.513458 4.184101 5.021967 1.766033 0.000000 5.570091 4.375738 8.192642 2.189310 3.372288 2.183058 3.977261 2.784905 1.103802 2.795090 3.488997 4.331581 3.449353 6.635449 6.771318 8.904500 8.454382 2.511978 4.197115 2.518410 5.023512 3.787567 2.583618 0.000000 4.447979 3.428095 6.760423 2.189939 3.970689 2.185274 3.359831 3.490898 1.104642 3.495104 2.771810 4.320944 2.745291 5.439472 5.327517 7.322720 7.181772 2.520076 5.020201 2.516904 4.177299 4.343505 3.787110 1.767882 0.000000 4.433095 3.421257 7.623392 3.970633 2.189964 2.185144 3.359309 3.491026 3.495095 1.104868 4.320586 2.771407 2.743417 5.425400 6.371558 8.823888 7.758241 5.020182 2.520230 2.516417 4.176556 4.343548 3.787374 3.798925 4.341626 0.000000 5.563258 4.372784 8.635294 3.372880 2.189485 2.183296 3.977429 2.785452 2.795672 1.103739 4.331973 3.489046 3.448804 6.628759 7.292502 9.686769 8.754694 4.197758 2.511968 2.518242 5.023554 3.788026 2.584201 2.604464 3.799263 1.767939 0.000000 3.750857 3.513636 6.520123 2.190560 3.970608 3.365295 2.184802 3.491303 2.773236 4.322373 1.104597 3.493495 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0.81432 0.73602 0.68129 0.89977 0.92958 0.84682 0.19202 0.21259 0.14268 1.17430 0.81431 0.73579 0.68510 0.93821 0.80911 0.93113 0.22520 0.10802 0.20479 0.51734 0.27849 0.51731 0.27804 0.51244 0.25414 0.51085 0.22225 0.51708 0.28212 0.51710 0.28164 0.51662 0.27670 0.51586 0.27054 0.51562 0.26907 0.51668 0.27689 0.51587 0.27113 0.51634 0.27584 0.51636 0.27623 0.51558 0.26892 0.51267 0.26395 0.51698 0.27472 0.51227 0.26598 0.51191 0.27119 0.51460 0.26306 0.51649 0.28501 0.51492 0.25370 0.51584 0.25866 0.51561 0.28473 0.51467 0.25863 0.8286 -0.4075 1.1327 1.4614 -95.8416 -103.2249 -102.9308 3.5166 -3.7762 1.1778 4.8242 -2.5591 -2.2651 3.5166 -3.7762 1.1778 7.6606 -31.8265 -5.1584 13.1846 -30.2436 17.8712 8.8141 -11.6182 0.3560 -6.6540 -6630.4349 -719.8992 -731.0199 -51.0507 -86.3091 -151.7447 -14.7074 27.3503 -11.0934 -1234.6587 -1259.2452 -244.8516 24.9595 8.2096 -48.7092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.16259999999988 AuxInfo=1/0/N:16,17,15,14,8,9,11,10,12,4,5,6,7,13,2,3,1/E:(1,2)(6,7,8,9)(10,11)(12,13)/CRV:14.3,15.2/rA:41ON2NCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s4s5;s4s6;s5s6;s4s7;s5s7;s2s6s7;s1;s3s14;s3;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486707 0.000000 3.797598 4.379252 0.000000 4.938131 4.140576 8.013427 0.000000 4.917646 4.135882 8.481776 2.541557 0.000000 3.743339 2.426344 6.617233 2.543941 2.545251 0.000000 2.804961 2.553063 6.424329 2.549622 2.549567 2.552005 0.000000 5.630773 4.832209 9.031070 1.553886 1.553900 2.980111 2.984506 0.000000 4.647425 3.491809 7.316930 1.553258 2.980146 1.559638 2.988457 2.537134 0.000000 4.624867 3.485280 7.826813 2.978648 1.553430 1.560077 2.987514 2.536427 2.543296 0.000000 3.934116 3.578280 7.143599 1.553617 2.979539 2.980587 1.560828 2.536553 2.536461 3.591266 0.000000 3.907416 3.571952 7.664713 2.980116 1.554093 2.981359 1.560409 2.537439 3.592720 2.536245 2.543680 0.000000 2.312410 1.311946 5.596459 2.921433 2.921319 1.522634 1.520907 3.524767 2.498813 2.497507 2.493888 2.493073 0.000000 1.475144 2.390600 2.497061 6.266672 6.272102 4.816642 4.270478 7.023566 5.769179 5.774384 5.323590 5.328987 3.565333 0.000000 2.487632 3.079237 1.482398 6.563501 7.103939 5.315183 4.977888 7.591304 5.959415 6.549638 5.661626 6.279713 4.212067 1.540491 0.000000 4.905824 5.515717 1.476245 8.745524 9.534424 7.631448 7.345035 9.909274 8.103344 8.949049 7.835515 8.707016 6.628989 3.774536 2.468174 0.000000 4.478816 4.676426 1.477376 8.472711 8.788787 6.727202 7.040982 9.422000 7.545511 7.898413 7.824588 8.165050 5.957114 3.167843 2.469622 2.444822 0.000000 5.819969 5.071478 8.672631 1.107977 3.505216 3.507385 3.511409 2.190486 2.187842 3.981125 2.187364 3.982036 3.927641 7.108034 7.233318 9.264250 9.173425 0.000000 5.789868 5.064404 9.403833 3.505473 1.107879 3.508426 3.511404 2.190983 3.982396 2.187960 3.981683 2.188035 3.927107 7.115784 8.059797 10.512267 9.668524 4.351639 0.000000 3.977315 2.502434 6.308658 3.513277 3.513712 1.104778 3.494429 3.993923 2.207782 2.207181 3.972160 3.972051 2.160104 4.758696 5.154012 7.355270 6.191283 4.362834 4.362671 0.000000 2.347617 2.718105 5.975076 3.515087 3.514487 3.497793 1.102178 3.992557 3.979999 3.978740 2.206338 2.204898 2.164666 3.790626 4.562446 6.856853 6.767333 4.362232 4.361525 4.312361 0.000000 6.166286 5.581625 9.675134 2.195660 2.195898 3.990949 3.376763 1.108622 3.505235 3.504922 2.785369 2.786685 4.276151 7.614379 8.210157 10.505659 10.187432 2.522054 2.523331 5.044526 4.210680 0.000000 6.506128 5.543075 9.766118 2.195565 2.195709 3.374919 3.996243 1.108610 2.786191 2.785730 3.504859 3.505741 4.278202 7.839491 8.357364 10.647985 10.038560 2.522599 2.523104 4.216487 5.044493 1.783896 0.000000 5.658616 4.398683 8.178793 2.198290 3.366231 2.191647 3.995866 2.783916 1.108504 2.779917 3.506780 4.336234 3.462583 6.716180 6.882618 8.963985 8.269916 2.528799 4.185563 2.546291 5.031699 3.795228 2.572872 0.000000 4.545372 3.460565 6.742016 2.198674 3.991323 2.198856 3.384875 3.507064 1.107481 3.510765 2.790043 4.346105 2.768569 5.513869 5.423436 7.381285 7.003829 2.523189 5.036079 2.527864 4.192745 4.361345 3.796306 1.786405 0.000000 4.504929 3.448188 7.660731 3.989535 2.198815 2.198370 3.383193 3.506485 3.510044 1.107292 4.344281 2.789344 2.765699 5.522280 6.485997 8.899904 7.641124 5.034527 2.523659 2.525632 4.190454 4.361412 3.796042 3.786582 4.363093 0.000000 5.639643 4.393006 8.639532 3.364620 2.198541 2.191349 3.994935 2.783292 2.779279 1.108399 4.334651 3.506801 3.461209 6.720253 7.401399 9.738144 8.594063 4.184171 2.529158 2.545064 5.030496 3.795073 2.572447 2.554757 3.786524 1.786461 0.000000 3.798864 3.551494 6.551283 2.199637 3.991656 3.380129 2.200182 3.507011 2.791940 4.346521 1.107391 3.511423 2.766001 5.037782 5.089348 7.081639 7.311123 2.522856 5.036102 4.186165 2.529055 3.795106 4.361797 3.806131 2.587551 5.072672 5.062847 0.000000 4.636401 4.517118 7.911697 2.197838 3.364601 3.987525 2.189693 2.781874 3.506228 4.334018 1.108500 2.779748 3.456680 6.050925 6.436472 8.545487 8.705432 2.527096 4.183626 5.024019 2.538669 2.570315 3.793285 4.363085 3.804131 5.060390 5.055266 1.785329 0.000000 4.613173 4.511970 8.386820 3.367154 2.198628 3.988798 2.189826 2.784467 4.336738 3.506375 2.781204 1.108445 3.456351 6.055082 6.988375 9.354171 9.013603 4.185976 2.528038 5.024454 2.537237 2.573721 3.795777 5.058111 5.063286 3.803485 4.363759 3.787959 2.556271 0.000000 3.750688 3.538994 7.493353 3.991076 2.199222 3.378998 2.199222 3.507143 4.346171 2.790039 3.511085 1.107219 2.763045 5.046896 6.209504 8.653266 7.923117 5.035574 2.523098 4.183514 2.527338 3.796556 4.361748 5.062650 5.072916 2.585068 3.804466 4.364850 3.787086 1.785438 0.000000 2.056227 3.299615 2.776337 6.977493 6.849118 5.697803 4.764654 7.656836 6.653998 6.518522 5.879086 5.725026 4.339219 1.103377 2.183006 3.938210 3.648654 7.821000 7.623883 5.740722 4.071846 8.135765 8.545377 7.641078 6.444664 6.201786 7.522486 5.625517 6.456767 6.315333 5.345716 0.000000 2.112004 2.491178 2.783529 6.615591 6.349977 4.786926 4.706320 7.247969 5.935413 5.636910 5.870254 5.567910 3.754414 1.105291 2.205426 4.225893 2.915662 7.523433 7.120208 4.535057 4.403551 7.936674 7.970791 6.773638 5.765450 5.225198 6.511996 5.698775 6.675950 6.409840 5.150777 1.803412 0.000000 2.711088 2.742298 2.173730 5.990226 6.726463 4.672825 4.782001 7.099851 5.205283 6.037873 5.301800 6.121153 3.810193 2.175100 1.117608 2.975281 2.664851 6.610505 7.727931 4.399965 4.605270 7.811225 7.765771 6.051802 4.577831 6.083105 6.783914 4.691203 6.195008 6.912186 6.168862 3.093939 2.569127 0.000000 2.707730 3.538760 2.112791 6.492767 7.262133 5.666891 4.920949 7.603553 6.105624 6.918110 5.423799 6.324409 4.454574 2.155704 1.105713 2.531444 3.389479 7.064630 8.247592 5.684743 4.368247 8.104655 8.439186 7.097190 5.515288 6.968604 7.809854 4.734522 6.071085 6.890738 6.369274 2.471767 3.094523 1.790136 0.000000 5.813946 6.440094 2.119823 9.815787 10.513818 8.594297 8.359520 10.950647 9.132133 9.878560 8.912756 9.675796 7.608670 4.554905 3.415170 1.105550 2.670232 10.352991 11.466025 8.254416 7.848593 11.560835 11.681013 9.967843 8.420491 9.758625 10.658475 8.178633 9.621138 10.334644 9.550835 4.593403 4.860424 3.949575 3.569947 0.000000 5.276745 5.648514 2.181283 8.561033 9.587699 7.529171 7.471473 9.822902 7.835065 8.945630 7.779512 8.896813 6.684285 4.316269 2.831721 1.120241 2.792756 8.982964 10.610632 7.199835 7.108455 10.459702 10.489271 8.626063 7.007254 9.003165 9.649933 6.945210 8.540011 9.573151 8.955216 4.697244 4.739393 2.926074 2.875353 1.797794 0.000000 4.887405 5.710991 2.122100 8.695387 9.558552 7.851879 7.215822 9.874156 8.240686 9.146933 7.640473 8.609931 6.720135 3.913308 2.694515 1.104450 3.398886 9.172034 10.540202 7.726596 6.607817 10.366493 10.685349 9.173264 7.526170 9.146696 9.998500 6.851226 8.232079 9.142501 8.600528 3.880879 4.597485 3.367280 2.301574 1.787085 1.800603 0.000000 4.118524 4.214531 2.130377 8.203974 8.222730 6.248485 6.666454 9.001868 7.253105 7.273693 7.613678 7.632861 5.518005 2.839395 2.697054 3.403479 1.103210 9.000745 9.029291 5.679930 6.445187 9.793717 9.599519 7.950416 6.858786 6.894906 7.968779 7.248098 8.511370 8.528084 7.281332 3.368598 2.231331 2.873573 3.754371 3.669315 3.812630 4.233346 0.000000 4.848509 4.756714 2.174226 8.261372 8.783384 6.527874 7.150126 9.291482 7.207218 7.799896 7.771572 8.323828 5.960216 3.748520 2.830610 2.776290 1.120146 8.884987 9.703781 5.892464 7.018423 10.116492 9.818586 7.839195 6.575131 7.646824 8.389227 7.202592 8.718256 9.215880 8.191938 4.435991 3.504831 2.577621 3.712557 3.097631 2.658202 3.799890 1.796501 0.000000 5.457041 5.741854 2.121126 9.575563 9.845572 7.809227 8.092739 10.514113 8.646632 8.944357 8.901899 9.190916 7.034184 4.065513 3.415617 2.678581 1.105082 10.273427 10.700801 7.246641 7.766787 11.272801 11.132472 9.356194 8.097310 8.633201 9.632753 8.376270 9.760167 10.025122 8.894701 4.342014 3.781974 3.726122 4.216109 2.425883 3.127027 3.667569 1.784196 1.801384 0.000000 1.1769745 0.1886696 0.1884021 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= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 10047 LenP2D= 32453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.38D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -731.232928525498 -731.288884477760 -0.055955952262 -731.503670347395 -0.214785869634 -731.476214363007 0.027455984387 -731.557776951444 -0.081562588437 -731.559257668439 -0.001480716995 -731.559312680384 -0.000055011944 -731.559336065588 -0.000023385204 -731.559337142996 -0.000001077409 -731.559913055625 -0.000575912628 -731.559914683703 -0.000001628078 -731.559914580303 0.000000103400 -731.559914731018 -0.000000150715 -731.559914746131 -0.000000015113 -731.559914747864 -0.000000001733 -731.559914747890 -0.000000000027 -731.559914747922 -0.000000000032 -731.559914748 17 7.281987671842e+02 -4.256360474350e+03 1.519686541438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.26006729e-01 -1.60326442e-01 4.45627746e-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 8 7 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 -0.008362548 0.026419033 -0.009647472 0.007238424 -0.033747842 0.005203955 0.000448470 -0.010046329 0.018473322 0.002902855 0.000919103 0.008027193 0.006282050 -0.000362022 -0.006239379 -0.009330652 -0.005261420 -0.001602785 -0.013561355 0.007713105 -0.003586920 0.003044626 0.000655971 0.000630122 0.001552537 -0.001365640 0.005276042 0.003531556 -0.002253410 -0.004058249 0.000723184 0.001796005 0.005309865 0.002565558 0.000813950 -0.004937566 0.015966598 -0.001928449 0.003870060 0.001954130 0.013369998 0.002720866 -0.007094093 0.006195213 -0.008239276 -0.002455313 0.007950195 -0.014086711 -0.001862935 0.011896000 -0.011880193 -0.001064758 -0.000348948 -0.002202828 -0.001906788 0.000019266 0.001639267 -0.000413999 0.006617399 -0.000770733 0.003351862 -0.005556178 0.001216770 0.000709008 0.003340528 -0.000153861 0.001354374 -0.003106762 0.000575282 0.002938717 -0.002167689 -0.000426953 -0.002067736 0.000730219 0.000892523 -0.001440153 0.000520798 -0.001524663 0.002419797 -0.001941916 0.001932333 -0.001674494 -0.000904494 0.001265032 0.002214446 0.002519500 -0.001317829 0.001592399 0.002883587 0.001633658 -0.000996993 -0.001173701 -0.001405172 -0.008471223 -0.004796160 0.002715353 0.000848293 -0.002349668 -0.001317744 -0.000743230 -0.003410734 -0.000133238 -0.003211164 -0.000365293 -0.004697052 -0.002425889 -0.001101213 -0.000287337 0.003064491 -0.007104038 0.007727907 0.001168353 0.001376197 0.001027819 0.000979654 -0.001081364 -0.000976405 0.002646412 -0.005034795 0.009435375 -0.002414473 -0.000328004 -0.000080376 0.033747842 0.006359789 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -731.567576024319 -731.567664285195 -0.000088260876 -731.567662547461 0.000001737734 -731.568331600525 -0.000669053064 -731.568333517298 -0.000001916774 -731.568332693606 0.000000823693 -731.568333881711 -0.000001188105 -731.568333922383 -0.000000040672 -731.568333924202 -0.000000001819 -731.568333925354 -0.000000001153 -731.568333925357 -0.000000000002 -731.568333925383 -0.000000000027 -731.568333925 12 7.277727207165e+02 -4.240878881309e+03 1.512204744796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.777910 -14.025198 -13.983577 -9.926711 -9.924568 -9.906716 -9.904947 -9.904086 -9.903367 -9.900816 -9.898734 -9.898484 -9.890842 -9.890758 -9.890451 -9.890369 -9.887219 -0.950161 -0.828086 -0.806570 -0.764225 -0.696832 -0.692885 -0.674174 -0.651676 -0.629340 -0.598473 -0.576572 -0.557411 -0.530805 -0.520014 -0.511986 -0.499287 -0.459776 -0.431895 -0.419726 -0.407178 -0.405760 -0.399458 -0.395522 -0.392478 -0.382691 -0.363236 -0.359119 -0.354347 -0.351579 -0.348989 -0.343929 -0.338472 -0.330384 -0.325260 -0.318457 -0.316112 -0.307301 -0.290017 -0.288778 -0.287664 -0.284717 -0.278828 -0.251959 -0.248315 -0.245202 -0.207904 -0.188324 -0.152692 -0.024344 0.030967 0.073722 0.083077 0.103835 0.106122 0.107922 0.108801 0.113087 0.115709 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2.727013 2.654057 2.732575 2.648879 2.893667 2.916607 3.017662 2.883809 3.388072 2.974854 3.042084 3.385407 3.539044 3.814723 5.049343 57.425320 57.398133 57.396976 57.418152 57.416400 57.396888 57.410738 57.384067 57.383792 57.404798 57.378372 57.384100 57.381020 57.394673 80.069691 80.066630 105.845873 7.277727207165D+02 PT2537.500S 2017-10-31T21:46:43.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N 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 -0.258816 0.021824 -0.101125 -0.100036 -0.101883 -0.239652 -0.259958 -0.468257 -0.460409 -0.459849 -0.460212 -0.459935 0.076574 -0.280691 -0.363590 -0.629397 -0.625942 0.204170 0.204657 0.233415 0.266897 0.200798 0.201262 0.206674 0.213600 0.215304 0.206434 0.213002 0.207821 0.207416 0.215498 0.223382 0.208302 0.221748 0.216901 0.222340 0.198502 0.231377 0.225491 0.199667 0.226697 0.00000 -9.90672 -9.90495 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.13257 0.85914 0.96292 0.93514 0.98265 1.04228 1.31952 0.23587 0.32673 0.48231 1.16026 0.82968 0.93127 0.81489 0.95648 0.91045 0.88574 0.08037 0.16433 0.27977 1.15938 0.83099 0.83084 0.72206 0.92287 0.99190 1.09748 0.10136 0.14559 0.29347 1.17433 0.81417 0.72024 0.58726 0.86015 0.85084 0.89837 0.03349 0.02264 0.13725 1.17434 0.81417 0.72019 0.58740 0.88139 0.84976 0.87804 0.09408 0.01974 0.08156 1.17431 0.81406 0.72127 0.62380 0.87444 0.89644 0.85493 0.09101 0.15073 0.04485 1.17428 0.81408 0.71906 0.62712 0.89223 0.88630 0.85669 0.11100 0.14024 0.03433 1.17430 0.81419 0.72081 0.65090 0.88058 0.91653 0.85749 0.16012 0.22477 0.06428 1.17431 0.81418 0.72199 0.64978 0.90066 0.88283 0.86831 0.18243 0.12758 0.13202 1.17431 0.81418 0.72204 0.64973 0.87356 0.88279 0.89529 0.12271 0.13351 0.18555 1.17431 0.81419 0.72175 0.65327 0.89194 0.89107 0.86771 0.16034 0.15911 0.12031 1.17431 0.81419 0.72184 0.65300 0.86479 0.89356 0.89250 0.09846 0.15866 0.18249 1.17444 0.81386 0.76604 0.38737 0.87406 0.91555 0.75482 0.00529 -0.01160 0.20608 1.17445 0.81405 0.75408 0.58460 0.70312 0.95844 0.91305 0.04832 0.20569 0.12582 1.17435 0.81422 0.73717 0.60787 0.79835 0.93833 0.89310 0.04799 0.21279 0.12790 1.17431 0.81435 0.73502 0.68174 0.88962 0.93053 0.84938 0.17884 0.21511 0.14557 1.17430 0.81434 0.73447 0.68714 0.94307 0.80048 0.92962 0.22405 0.09842 0.20756 0.51852 0.27610 0.51850 0.27565 0.51547 0.24709 0.51434 0.21067 0.51506 0.28643 0.51509 0.28666 0.51441 0.28211 0.51449 0.27215 0.51442 0.27053 0.51447 0.28219 0.51444 0.27242 0.51425 0.28216 0.51429 0.28244 0.51432 0.27020 0.51378 0.26106 0.51532 0.28109 0.51008 0.27506 0.51528 0.27393 0.51326 0.26678 0.50914 0.30296 0.51404 0.25908 0.51503 0.26066 0.50841 0.30195 0.51340 0.26491 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 O N 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 -0.279131 -0.013256 -0.095947 -0.098735 -0.100648 -0.245857 -0.255333 -0.463984 -0.454076 -0.453667 -0.454000 -0.453792 0.114101 -0.281622 -0.352076 -0.614472 -0.613460 0.205387 0.205855 0.237432 0.274989 0.198510 0.198243 0.203484 0.213363 0.215053 0.203341 0.213145 0.203596 0.203277 0.215481 0.225163 0.203590 0.214855 0.210789 0.219965 0.187899 0.226882 0.224317 0.189647 0.221690 0.00000 5.51263370e-01 -1.35350441e-01 4.59565760e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4012 -0.3440 1.1681 1.8564 -96.1991 -102.9883 -103.4961 2.4802 -3.5069 1.2098 4.6954 -2.0938 -2.6016 2.4802 -3.5069 1.2098 17.1340 -32.4275 -3.6477 13.2773 -25.7409 16.8564 11.8101 -12.1016 0.6677 -6.2181 -6693.5508 -742.6411 -737.9409 -47.3785 -75.5977 -137.3169 -4.2214 39.1162 -2.0476 -1233.9670 -1271.4829 -250.4773 26.3971 13.5370 -44.1403 0 -731.5683339 3.913E-9 2.311E-5 3.490935,-1.5566961,-1.9342389,1.843961,-2.6073245,0.8994586 C01 [X(C14H24N2O1)] 0.5512634 -0.1353504 0.4595658 @ 0.000075704 0.000025747 0.000000276 -0.000028114 -0.000035452 -0.000036545 -0.000001615 -0.000006599 0.000048556 -0.000000729 -0.000009352 0.000018237 0.000015567 0.000010457 -0.000018590 -0.000011026 -0.000005491 0.000000475 -0.000029497 0.000035129 -0.000017773 0.000018070 0.000006815 0.000002753 0.000004206 -0.000027433 0.000009102 -0.000005898 -0.000001869 -0.000017652 -0.000012078 -0.000015835 0.000034939 -0.000003978 0.000010379 -0.000011233 0.000070702 0.000007296 0.000013123 0.000003070 0.000021497 0.000042557 0.000047074 0.000005049 -0.000003893 -0.000055397 0.000042637 -0.000060337 -0.000056070 0.000013176 -0.000090138 -0.000009599 -0.000015540 -0.000012692 -0.000017004 0.000015202 0.000005534 -0.000013348 -0.000006391 -0.000017445 -0.000006730 0.000007485 0.000006916 -0.000011367 0.000002078 0.000002650 -0.000009932 -0.000015789 -0.000006777 0.000012436 -0.000004204 -0.000027991 0.000002377 -0.000008533 -0.000012385 -0.000003597 0.000020515 -0.000011653 -0.000008961 0.000014049 0.000005255 0.000002600 -0.000021852 0.000007827 0.000009904 -0.000009868 -0.000004034 0.000000486 0.000010278 0.000031146 0.000000642 0.000004325 0.000010346 -0.000019118 0.000012471 0.000039714 -0.000018745 -0.000002150 -0.000008460 -0.000002175 0.000006242 -0.000005017 0.000008883 -0.000005386 -0.000011783 0.000012335 -0.000010081 0.000016196 0.000007101 -0.000036869 0.000030768 0.000007023 -0.000039834 0.000002482 0.000000081 0.000031023 0.000023209 0.000009944 -0.000020318 0.000025759 0.000016774 -0.000003004 -0.000003422 212.16259999999988 AuxInfo=1/0/N:16,17,15,14,8,9,11,10,12,4,5,6,7,13,2,3,1/E:(1,2)(6,7,8,9)(10,11)(12,13)/CRV:14.3,15.2/rA:41ON2NCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s4s5;s4s6;s5s6;s4s7;s5s7;s2s6s7;s1;s3s14;s3;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000196234 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.16259999999988 0 1 AuxInfo=1/0/N:16,17,15,14,8,9,11,10,12,4,5,6,7,13,2,3,1/E:(1,2)(6,7,8,9)(10,11)(12,13)/CRV:14.3,15.2/rA:41ON2NCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s4s5;s4s6;s5s6;s4s7;s5s7;s2s6s7;s1;s3s14;s3;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2768.inp" -scrdir="/scratch/" chk=000196234-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 000196234 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 16 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000768 0.000141 0.072414 0.027049 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.028526e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1269.3330423116 218 504 218 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 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 0 212.16259999999988 AuxInfo=1/0/N:16,17,15,14,8,9,11,10,12,4,5,6,7,13,2,3,1/E:(1,2)(6,7,8,9)(10,11)(12,13)/CRV:14.3,15.2/rA:41ON2NCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s4s5;s4s6;s5s6;s4s7;s5s7;s2s6s7;s1;s3s14;s3;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.486707 0.000000 3.797599 4.379252 0.000000 4.938132 4.140576 8.013428 0.000000 4.917647 4.135882 8.481777 2.541557 0.000000 3.743339 2.426344 6.617233 2.543941 2.545252 0.000000 2.804961 2.553063 6.424329 2.549622 2.549568 2.552005 0.000000 5.630773 4.832209 9.031071 1.553886 1.553901 2.980111 2.984507 0.000000 4.647424 3.491809 7.316930 1.553258 2.980146 1.559638 2.988457 2.537134 0.000000 4.624867 3.485280 7.826813 2.978648 1.553430 1.560078 2.987514 2.536427 2.543296 0.000000 3.934117 3.578280 7.143600 1.553617 2.979539 2.980587 1.560828 2.536553 2.536461 3.591266 0.000000 3.907417 3.571952 7.664714 2.980116 1.554093 2.981358 1.560410 2.537439 3.592720 2.536244 2.543680 0.000000 2.312409 1.311946 5.596460 2.921433 2.921319 1.522634 1.520906 3.524767 2.498813 2.497508 2.493888 2.493073 0.000000 1.475144 2.390600 2.497062 6.266673 6.272102 4.816641 4.270478 7.023566 5.769179 5.774384 5.323590 5.328987 3.565333 0.000000 2.487632 3.079237 1.482398 6.563501 7.103940 5.315183 4.977888 7.591305 5.959415 6.549638 5.661627 6.279714 4.212067 1.540492 0.000000 4.905825 5.515717 1.476246 8.745525 9.534425 7.631448 7.345035 9.909275 8.103344 8.949050 7.835515 8.707017 6.628989 3.774537 2.468175 0.000000 4.478816 4.676426 1.477376 8.472711 8.788787 6.727201 7.040981 9.422000 7.545511 7.898413 7.824589 8.165050 5.957114 3.167844 2.469622 2.444822 0.000000 5.819970 5.071478 8.672631 1.107977 3.505217 3.507385 3.511410 2.190486 2.187842 3.981125 2.187364 3.982037 3.927641 7.108034 7.233319 9.264251 9.173426 0.000000 5.789868 5.064404 9.403834 3.505473 1.107878 3.508426 3.511404 2.190982 3.982396 2.187960 3.981683 2.188035 3.927108 7.115784 8.059797 10.512268 9.668523 4.351639 0.000000 3.977315 2.502434 6.308658 3.513278 3.513713 1.104779 3.494429 3.993924 2.207782 2.207182 3.972161 3.972051 2.160105 4.758696 5.154012 7.355270 6.191283 4.362835 4.362671 0.000000 2.347616 2.718104 5.975076 3.515086 3.514487 3.497792 1.102178 3.992556 3.979998 3.978740 2.206338 2.204898 2.164665 3.790626 4.562446 6.856854 6.767333 4.362233 4.361525 4.312361 0.000000 6.166286 5.581625 9.675134 2.195660 2.195898 3.990949 3.376763 1.108622 3.505235 3.504923 2.785369 2.786685 4.276151 7.614379 8.210158 10.505660 10.187432 2.522054 2.523331 5.044526 4.210679 0.000000 6.506128 5.543075 9.766119 2.195565 2.195709 3.374919 3.996243 1.108609 2.786191 2.785731 3.504858 3.505740 4.278202 7.839491 8.357364 10.647985 10.038560 2.522599 2.523104 4.216487 5.044492 1.783896 0.000000 5.658616 4.398682 8.178793 2.198290 3.366230 2.191647 3.995866 2.783916 1.108503 2.779917 3.506779 4.336233 3.462583 6.716179 6.882618 8.963985 8.269916 2.528799 4.185562 2.546291 5.031698 3.795228 2.572872 0.000000 4.545372 3.460564 6.742017 2.198673 3.991323 2.198855 3.384874 3.507063 1.107480 3.510765 2.790042 4.346105 2.768569 5.513869 5.423436 7.381286 7.003829 2.523189 5.036078 2.527864 4.192744 4.361345 3.796305 1.786404 0.000000 4.504929 3.448188 7.660731 3.989535 2.198814 2.198371 3.383192 3.506485 3.510044 1.107292 4.344280 2.789343 2.765698 5.522279 6.485996 8.899904 7.641124 5.034527 2.523659 2.525632 4.190453 4.361412 3.796042 3.786582 4.363093 0.000000 5.639642 4.393006 8.639532 3.364620 2.198540 2.191349 3.994935 2.783291 2.779278 1.108398 4.334650 3.506800 3.461209 6.720253 7.401399 9.738145 8.594063 4.184171 2.529157 2.545064 5.030495 3.795073 2.572447 2.554756 3.786523 1.786461 0.000000 3.798863 3.551494 6.551284 2.199638 3.991657 3.380128 2.200182 3.507011 2.791940 4.346521 1.107391 3.511423 2.766001 5.037781 5.089348 7.081639 7.311123 2.522856 5.036102 4.186165 2.529054 3.795106 4.361797 3.806130 2.587550 5.072672 5.062847 0.000000 4.636401 4.517117 7.911697 2.197838 3.364601 3.987524 2.189693 2.781875 3.506229 4.334018 1.108499 2.779748 3.456679 6.050925 6.436472 8.545486 8.705431 2.527097 4.183626 5.024019 2.538668 2.570315 3.793285 4.363085 3.804131 5.060389 5.055266 1.785329 0.000000 4.613173 4.511970 8.386821 3.367154 2.198628 3.988798 2.189826 2.784467 4.336738 3.506375 2.781204 1.108446 3.456350 6.055082 6.988375 9.354172 9.013603 4.185977 2.528038 5.024454 2.537237 2.573721 3.795777 5.058110 5.063285 3.803484 4.363758 3.787960 2.556271 0.000000 3.750687 3.538994 7.493353 3.991076 2.199222 3.378998 2.199222 3.507143 4.346171 2.790039 3.511085 1.107218 2.763045 5.046895 6.209504 8.653266 7.923116 5.035574 2.523098 4.183514 2.527337 3.796556 4.361748 5.062649 5.072915 2.585067 3.804466 4.364850 3.787086 1.785438 0.000000 2.056228 3.299615 2.776338 6.977493 6.849119 5.697803 4.764654 7.656836 6.653998 6.518522 5.879087 5.725027 4.339219 1.103377 2.183006 3.938211 3.648654 7.821000 7.623883 5.740722 4.071846 8.135765 8.545378 7.641078 6.444664 6.201786 7.522487 5.625517 6.456767 6.315333 5.345716 0.000000 2.112004 2.491179 2.783529 6.615591 6.349978 4.786926 4.706320 7.247969 5.935413 5.636910 5.870255 5.567910 3.754414 1.105291 2.205426 4.225894 2.915662 7.523433 7.120208 4.535058 4.403551 7.936674 7.970792 6.773638 5.765450 5.225198 6.511996 5.698775 6.675950 6.409840 5.150776 1.803412 0.000000 2.711088 2.742298 2.173730 5.990226 6.726463 4.672825 4.782001 7.099851 5.205282 6.037874 5.301800 6.121153 3.810193 2.175101 1.117609 2.975281 2.664851 6.610505 7.727931 4.399965 4.605269 7.811225 7.765770 6.051801 4.577831 6.083105 6.783914 4.691202 6.195007 6.912186 6.168861 3.093940 2.569127 0.000000 2.707731 3.538760 2.112791 6.492767 7.262133 5.666890 4.920949 7.603553 6.105623 6.918110 5.423800 6.324409 4.454574 2.155704 1.105713 2.531444 3.389479 7.064630 8.247592 5.684743 4.368248 8.104656 8.439186 7.097190 5.515288 6.968603 7.809854 4.734521 6.071085 6.890739 6.369274 2.471768 3.094523 1.790135 0.000000 5.813946 6.440094 2.119823 9.815787 10.513819 8.594296 8.359519 10.950647 9.132132 9.878560 8.912756 9.675796 7.608669 4.554905 3.415169 1.105549 2.670232 10.352991 11.466025 8.254415 7.848593 11.560835 11.681013 9.967843 8.420491 9.758625 10.658475 8.178633 9.621138 10.334643 9.550834 4.593403 4.860424 3.949575 3.569947 0.000000 5.276746 5.648514 2.181284 8.561033 9.587700 7.529170 7.471473 9.822902 7.835065 8.945630 7.779512 8.896813 6.684285 4.316270 2.831721 1.120242 2.792757 8.982965 10.610632 7.199835 7.108456 10.459702 10.489271 8.626063 7.007254 9.003165 9.649933 6.945209 8.540011 9.573151 8.955216 4.697245 4.739394 2.926074 2.875353 1.797794 0.000000 4.887405 5.710991 2.122100 8.695387 9.558553 7.851879 7.215822 9.874156 8.240686 9.146933 7.640473 8.609932 6.720135 3.913308 2.694514 1.104449 3.398886 9.172034 10.540202 7.726596 6.607817 10.366492 10.685349 9.173264 7.526170 9.146696 9.998500 6.851225 8.232079 9.142501 8.600528 3.880879 4.597485 3.367280 2.301574 1.787085 1.800604 0.000000 4.118525 4.214531 2.130377 8.203974 8.222731 6.248485 6.666454 9.001869 7.253105 7.273693 7.613679 7.632861 5.518005 2.839396 2.697054 3.403480 1.103209 9.000745 9.029291 5.679930 6.445187 9.793717 9.599519 7.950416 6.858787 6.894906 7.968780 7.248098 8.511370 8.528085 7.281332 3.368599 2.231332 2.873573 3.754371 3.669315 3.812631 4.233346 0.000000 4.848509 4.756714 2.174226 8.261373 8.783385 6.527874 7.150126 9.291483 7.207218 7.799897 7.771573 8.323829 5.960217 3.748521 2.830611 2.776291 1.120146 8.884987 9.703781 5.892463 7.018423 10.116493 9.818586 7.839195 6.575131 7.646824 8.389228 7.202592 8.718256 9.215881 8.191938 4.435992 3.504832 2.577621 3.712557 3.097631 2.658202 3.799891 1.796501 0.000000 5.457041 5.741854 2.121126 9.575563 9.845573 7.809227 8.092739 10.514113 8.646632 8.944357 8.901900 9.190917 7.034184 4.065513 3.415617 2.678581 1.105082 10.273428 10.700801 7.246641 7.766787 11.272801 11.132472 9.356194 8.097310 8.633201 9.632753 8.376270 9.760166 10.025123 8.894701 4.342014 3.781975 3.726122 4.216109 2.425883 3.127027 3.667569 1.784196 1.801384 0.000000 C14H24N2O 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 0 212.16259999999988 AuxInfo=1/0/N:16,17,15,14,8,9,11,10,12,4,5,6,7,13,2,3,1/E:(1,2)(6,7,8,9)(10,11)(12,13)/CRV:14.3,15.2/rA:41ON2NCCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;s4s5;s4s6;s5s6;s4s7;s5s7;s2s6s7;s1;s3s14;s3;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1769744 0.1886696 0.1884021 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= 11325 NPrTT= 56374 LenC2= 10047 LenP2D= 32453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.38D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -731.253648517969 -731.365912248859 -0.112263730889 -731.508361191889 -0.142448943030 -731.127993877784 0.380367314105 -731.520325832926 -0.392331955142 -731.567335326049 -0.047009493123 -731.567449884861 -0.000114558813 -731.567469610211 -0.000019725350 -731.567477774806 -0.000008164595 -731.568025104515 -0.000547329709 -731.568027103157 -0.000001998642 -731.568026027118 0.000001076040 -731.568027534115 -0.000001506997 -731.568027572658 -0.000000038543 -731.568027574819 -0.000000002161 -731.568027575357 -0.000000000538 -731.568027575409 -0.000000000052 -731.568027575416 -0.000000000007 -731.568027575 18 7.277742251389e+02 -4.240880171852e+03 1.512204876826e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 939524096 MDV= 654435653 LenX= 654435653 LenY= 654387688 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= 23871 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187804. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 2.37D+02 8.37D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 7.19D+01 2.91D+00. 123 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 1.19D-01 3.27D-02. 123 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 6.53D-05 5.98D-04. 59 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 6.86D-09 8.78D-06. 3 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 5.72D-13 9.52D-08. 1 vectors produced by pass 6 Test12= 9.95D-15 1.00D-09 XBig12= 4.25D-16 2.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 555 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.665 2.101 140.411 5.406 -1.564 141.423 314.133 9.583 230.981 16.232 -5.737 244.536 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2996.100S 2017-10-31T21:59:20.000+01:00 -18.77791 -14.02520 -13.98357 -9.92670 -9.92455 -9.90671 -9.90495 -9.90406 -9.90337 -9.90080 -9.89872 -9.89846 -9.89084 -9.89075 -9.89043 -9.89035 -9.88720 -0.95016 -0.82808 -0.80655 -0.76421 -0.69684 -0.69289 -0.67417 -0.65167 -0.62934 -0.59848 -0.57657 -0.55741 -0.53080 -0.52001 -0.51198 -0.49928 -0.45975 -0.43187 -0.41972 -0.40718 -0.40575 -0.39944 -0.39552 -0.39247 -0.38269 -0.36324 -0.35912 -0.35435 -0.35159 -0.34900 -0.34393 -0.33847 -0.33039 -0.32526 -0.31846 -0.31611 -0.30731 -0.29002 -0.28878 -0.28767 -0.28472 -0.27883 -0.25196 -0.24832 -0.24521 -0.20790 -0.18832 -0.15268 -0.02433 0.03097 0.07373 0.08311 0.10384 0.10613 0.10793 0.10880 0.11309 0.11571 0.11775 0.12392 0.12660 0.13088 0.13525 0.13933 0.14728 0.15091 0.15838 0.16159 0.16915 0.16992 0.17654 0.18331 0.18801 0.19407 0.19544 0.19963 0.20202 0.20329 0.20383 0.20587 0.21394 0.21865 0.22161 0.22655 0.22982 0.23329 0.23915 0.24708 0.25702 0.26396 0.27032 0.27260 0.27454 0.29029 0.29977 0.30015 0.30595 0.30777 0.32206 0.32676 0.34391 0.34952 0.35200 0.35702 0.36813 0.37731 0.38595 0.39776 0.40253 0.41183 0.41251 0.41725 0.42479 0.44761 0.45325 0.45767 0.46569 0.47687 0.48445 0.48649 0.48820 0.49347 0.51517 0.53576 0.53969 0.54554 0.56705 0.58554 0.60486 0.61921 0.65952 0.67041 0.68771 0.69571 0.70875 0.72217 0.76141 0.77817 0.78744 0.79558 0.81106 0.83294 0.86427 0.89826 0.90143 0.92264 0.94142 0.94196 0.94579 0.95757 0.98132 0.99849 1.02162 1.04148 1.04434 1.05314 1.06168 1.07861 1.08115 1.10868 1.11809 1.12846 1.13221 1.14720 1.15761 1.16853 1.18352 1.19444 1.20028 1.22513 1.22634 1.24049 1.26020 1.28066 1.30820 1.35474 1.36513 1.39558 1.44134 1.46466 1.47437 1.49595 1.53187 1.71271 22.42606 22.49688 22.56290 22.57948 22.59019 22.59830 22.61371 22.64763 22.67275 22.67583 22.67986 22.68239 22.68387 22.71077 31.52346 31.53256 41.51607 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 O N 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 -0.279109 -0.013226 -0.095932 -0.098939 -0.099184 -0.244790 -0.255286 -0.464180 -0.454401 -0.454923 -0.453624 -0.454348 0.113832 -0.281497 -0.352096 -0.614544 -0.613448 0.205409 0.205698 0.237383 0.275004 0.198471 0.198203 0.203458 0.213415 0.215148 0.203419 0.213081 0.203503 0.203301 0.215463 0.225111 0.203559 0.214819 0.210783 0.219982 0.187900 0.226898 0.224323 0.189674 0.221691 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 N N C C C C C C C C C C C C C C -0.279109 -0.013226 -0.095932 0.106470 0.106514 -0.007407 0.019718 -0.067506 -0.037527 -0.036357 -0.037041 -0.035584 0.113832 0.147173 0.073506 0.020235 0.022239 0.00000 5.40673329e-01 3.18516186e-01 3.73942983e-01 2.14664756e+02 2.10051643e+00 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