Gaussian 09 GINC-KIMIK2076 CBGUSER 000045257 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.18679999999983 0 1 AuxInfo=1/0/N:11,21,8,9,12,6,16,17,18,19,7,10,13,5,15,20,14,4,2,3,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,19.1/rA:46OO1ONCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s1s12;s1s2;s14;s15;s15;s16;s17;s3s18s19;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20249.inp" -scrdir="/scratch/" chk=000045257.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000045257 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 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R45 R46 R47 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 21 21 21 13 14 14 20 21 5 7 10 6 11 22 8 23 24 9 25 26 9 27 28 29 30 12 31 32 33 34 35 13 36 37 38 39 15 16 17 18 40 19 41 20 42 20 43 44 45 46 1.4208 1.362 1.2213 1.361 1.4267 1.4813 1.4737 1.4658 1.5421 1.5355 1.0989 1.5232 1.0968 1.0983 1.5269 1.0981 1.0918 1.5207 1.0968 1.0955 1.0976 1.096 1.5254 1.095 1.0972 1.0959 1.0943 1.0957 1.5227 1.0941 1.0994 1.0957 1.0958 1.4848 1.3799 1.38 1.3949 1.086 1.3949 1.0853 1.3949 1.0847 1.3948 1.0866 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 20 5 5 7 4 4 4 6 6 11 5 5 5 8 8 23 4 4 4 9 9 25 6 6 6 9 9 27 7 7 7 8 8 29 4 4 4 12 12 31 5 5 5 33 33 34 10 10 10 13 13 36 1 1 1 12 12 38 1 1 2 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 3 3 18 3 3 3 44 44 45 1 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 21 7 10 10 6 11 22 11 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 13 36 37 36 37 37 12 38 39 38 39 39 2 15 15 16 17 17 18 40 40 19 41 41 20 42 42 20 43 43 18 19 19 44 45 46 45 46 46 116.0819 117.0753 111.1721 112.5303 109.1301 110.3025 112.6749 109.4942 108.1258 108.2471 107.8688 111.9336 110.0164 109.8865 108.9108 109.1787 106.7715 111.8087 110.8337 112.5769 109.6647 104.1411 107.5292 110.1576 109.5987 110.1012 109.6855 110.1072 107.1389 110.9941 109.6978 109.8342 109.609 109.6581 106.9607 110.3059 111.0167 111.2782 107.1604 109.6374 107.3111 110.6916 111.8569 111.3815 106.5498 107.6916 108.4561 111.5259 114.1982 107.6707 112.2944 107.4907 102.975 108.8687 110.8303 107.1676 113.1001 110.0577 106.638 125.9423 110.7947 123.2629 118.876 118.9389 122.1851 118.9075 121.9942 119.0982 118.9033 123.5166 117.5801 120.0015 116.1715 123.827 120.0056 119.6969 120.2975 120.0085 119.9945 119.997 111.5594 111.5567 107.1694 112.2725 106.956 106.9713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 21 21 20 20 20 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 4 4 4 11 11 11 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 10 10 10 36 36 36 37 37 37 1 1 2 2 14 14 17 17 14 14 16 16 15 15 40 40 15 15 41 41 16 16 42 42 17 17 43 43 1 1 1 1 1 3 3 3 3 3 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 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 14 14 20 20 21 21 21 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 12 38 39 2 15 18 19 44 45 46 6 11 22 6 11 22 9 25 26 9 25 26 12 31 32 12 31 32 8 23 24 8 23 24 8 23 24 33 34 35 33 34 35 33 34 35 9 27 28 9 27 28 9 27 28 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 13 36 37 13 36 37 13 36 37 1 38 39 1 38 39 1 38 39 16 17 16 17 18 40 18 40 19 41 19 41 20 42 20 42 20 43 20 43 3 19 3 19 3 18 3 18 89.9953 -35.0097 -150.997 0.0159 -179.94 -0.0004 -179.9127 -63.2471 63.2129 179.9914 -57.6829 -178.618 61.3379 179.5553 58.6202 -61.4239 58.8535 -63.8359 175.6845 -176.4468 60.8638 -59.6158 -177.5337 -58.9016 60.5515 58.565 177.1971 -63.3498 55.6236 176.858 -65.8609 179.2384 -59.5272 57.754 -64.1538 57.0806 174.3618 171.3848 -69.9574 51.6004 49.2142 167.872 -70.5702 -67.6385 51.0193 172.5772 -53.3398 67.4313 -174.9614 -175.2104 -54.4394 63.1679 68.5514 -170.6775 -53.0702 -56.4445 64.8333 -177.8751 66.9084 -171.8138 -54.5222 -178.2648 -56.987 60.3045 53.0901 -68.2399 174.6239 -67.6289 171.0411 53.9049 174.7081 53.3782 -63.7581 60.8913 -67.7428 178.5848 -60.0718 171.2941 57.6217 -176.2293 55.1366 -58.5357 179.3604 -56.975 62.1761 -51.0004 72.6641 -168.1847 61.5585 -174.777 -55.6259 179.943 -0.0763 -0.0143 179.9664 179.977 -0.0181 -0.003 -179.9981 -179.9676 0.0212 0.0124 -179.9988 -0.008 -179.9844 179.9872 0.0109 -0.0107 179.9687 179.9997 -0.0208 -179.9029 0.0094 0.0716 179.9839 179.9124 0.0 -0.0669 -179.9793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 276 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 12540 LenP2D= 39081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.74D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00414 0.00451 0.00574 0.00682 0.00882 0.00958 0.00968 0.01219 0.01337 0.01802 0.01908 0.02155 0.02157 0.02157 0.02166 0.02180 0.02199 0.02207 0.02244 0.02262 0.02301 0.02327 0.03156 0.03692 0.03946 0.04053 0.04246 0.04488 0.04821 0.04863 0.04952 0.05087 0.05143 0.05299 0.05409 0.05642 0.05660 0.05695 0.06014 0.06203 0.06288 0.07092 0.07887 0.08030 0.08196 0.08294 0.08980 0.09453 0.09496 0.09947 0.10722 0.10791 0.11346 0.12026 0.12073 0.12976 0.13437 0.14452 0.14700 0.15769 0.15815 0.15987 0.16000 0.16000 0.16000 0.16003 0.16018 0.16042 0.16092 0.17425 0.20444 0.20463 0.21822 0.21959 0.22163 0.22677 0.23984 0.24065 0.24828 0.24957 0.25052 0.25294 0.27110 0.27436 0.28521 0.28969 0.29221 0.29737 0.29795 0.30077 0.30999 0.32463 0.33358 0.33769 0.33840 0.33870 0.33937 0.34009 0.34018 0.34036 0.34101 0.34122 0.34140 0.34150 0.34160 0.34190 0.34197 0.34207 0.34210 0.34286 0.34303 0.34439 0.34549 0.34865 0.35223 0.35267 0.35354 0.35559 0.38198 0.38978 0.40994 0.41605 0.42517 0.43738 0.45898 0.46609 0.48574 0.49069 0.52334 0.54562 0.91810 RFO step: Lambda=-4.14474241D-07. 1 2 0.00105297 0.00000070 0.00000045 0.00000018 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 R45 R46 R47 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 2.82218 2.64496 2.38233 2.64143 2.77239 2.83543 2.81990 2.81396 2.92910 2.91852 2.12701 2.91348 2.09276 2.09519 2.90897 2.12278 2.08497 2.91285 2.09780 2.09147 2.09236 2.09172 2.92160 2.08593 2.12085 2.08854 2.08585 2.08994 2.90129 2.08593 2.09147 2.08180 2.08292 2.80723 2.67782 2.68935 2.66109 2.06947 2.65007 2.06571 2.68305 2.06676 2.68430 2.06723 2.09165 2.09159 2.07773 2.02443 2.05749 1.94473 1.96487 1.94424 1.91744 1.95990 1.90813 1.90857 1.87717 1.89062 1.96315 1.89466 1.88601 1.92845 1.91257 1.87651 1.95221 1.92908 1.89983 1.90575 1.89906 1.87612 1.91152 1.91177 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0.00001 -0.00001 0.00046 0.00048 0.00045 0.00044 0.00046 0.00043 0.00038 0.00040 0.00037 0.00005 0.00009 0.00009 0.00011 0.00015 0.00014 0.00008 0.00012 0.00011 0.00013 0.00014 0.00008 0.00016 0.00018 0.00012 0.00016 0.00017 0.00012 -0.00010 -0.00010 -0.00010 -0.00013 -0.00012 -0.00013 -0.00014 -0.00013 -0.00014 0.00000 0.00006 0.00007 0.00014 0.00019 0.00021 0.00018 0.00024 0.00025 0.00030 0.00030 0.00021 0.00026 0.00026 0.00017 0.00027 0.00028 0.00019 0.00007 0.00006 0.00008 0.00007 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00041 -0.00026 -0.00001 0.00010 0.00001 -0.00008 0.00000 -0.00011 0.00001 0.00002 0.00019 0.00005 0.00010 0.00008 0.00001 0.00020 0.00018 0.00006 0.00010 0.00010 0.00013 0.00006 0.00001 0.00013 0.00009 0.00008 0.00009 0.00009 -0.00009 0.00021 0.00013 0.00005 0.00011 0.00037 0.00004 0.00006 0.00015 0.00006 0.00011 0.00004 0.00020 0.00004 0.00012 0.00004 0.00008 0.00009 0.00009 -0.00016 0.00056 0.00022 0.00001 -0.00005 -0.00017 -0.00015 0.00008 0.00003 0.00015 0.00007 0.00017 -0.00029 0.00016 0.00000 -0.00008 0.00004 -0.00004 0.00020 -0.00030 0.00002 0.00023 -0.00011 -0.00005 0.00005 -0.00006 0.00015 -0.00012 0.00004 0.00001 0.00002 -0.00017 0.00003 0.00000 0.00012 -0.00028 0.00002 -0.00020 0.00033 0.00000 0.00017 -0.00019 0.00016 -0.00011 0.00003 0.00018 -0.00006 -0.00008 -0.00007 -0.00002 0.00011 0.00001 0.00006 0.00015 -0.00022 -0.00007 0.00013 0.00008 -0.00010 0.00009 -0.00007 -0.00003 -0.00008 0.00019 -0.00010 0.00007 0.00016 -0.00022 0.00006 0.00014 -0.00021 0.00007 -0.00015 0.00009 0.00010 -0.00025 0.00015 0.00039 -0.00020 -0.00019 0.00010 0.00008 0.00018 -0.00021 -0.00006 -0.00008 -0.00131 -0.00143 -0.00118 0.00002 0.00006 -0.00064 -0.00061 0.00087 0.00073 0.00078 0.00010 0.00028 0.00023 -0.00001 0.00017 0.00012 0.00000 -0.00014 0.00006 0.00014 -0.00001 0.00020 0.00015 0.00040 0.00051 -0.00010 0.00015 0.00026 -0.00011 -0.00021 -0.00023 -0.00039 -0.00049 -0.00051 -0.00020 -0.00030 -0.00033 0.00109 0.00109 0.00105 0.00138 0.00139 0.00135 0.00115 0.00115 0.00111 0.00001 0.00019 0.00024 0.00027 0.00044 0.00049 0.00028 0.00045 0.00050 0.00008 0.00014 0.00020 0.00033 0.00038 0.00044 0.00034 0.00039 0.00045 -0.00007 -0.00012 -0.00028 -0.00019 -0.00023 -0.00040 -0.00026 -0.00031 -0.00047 0.00141 0.00138 0.00136 0.00133 0.00130 0.00128 0.00095 0.00092 0.00091 -0.00058 -0.00067 -0.00064 -0.00065 -0.00074 -0.00071 -0.00051 -0.00060 -0.00058 0.00029 0.00033 0.00033 0.00038 0.00006 0.00009 0.00001 0.00004 -0.00009 -0.00002 -0.00004 0.00003 0.00004 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00005 -0.00008 -0.00004 -0.00006 -0.00002 -0.00005 0.00001 0.00003 0.00003 0.00006 0.00027 -0.00028 0.00001 0.00007 -0.00006 -0.00010 0.00003 -0.00004 -0.00001 0.00003 0.00024 0.00009 0.00013 0.00010 0.00004 0.00025 0.00019 0.00010 0.00012 0.00013 0.00015 0.00008 0.00000 0.00017 0.00013 0.00010 0.00011 0.00011 -0.00005 0.00024 0.00017 0.00009 0.00014 0.00039 0.00010 0.00009 0.00018 0.00007 0.00015 0.00006 0.00023 0.00007 0.00014 0.00005 0.00011 0.00012 0.00011 -0.00013 0.00049 0.00023 -0.00019 0.00013 -0.00013 -0.00024 0.00007 0.00009 0.00018 0.00007 0.00018 -0.00035 0.00018 0.00002 -0.00007 0.00004 -0.00003 0.00022 -0.00033 0.00002 0.00021 -0.00011 -0.00006 0.00006 -0.00008 0.00018 -0.00013 0.00004 0.00008 -0.00002 -0.00023 0.00003 0.00002 0.00012 -0.00011 -0.00013 -0.00018 0.00025 0.00004 0.00015 -0.00021 0.00016 -0.00013 0.00005 0.00021 -0.00007 -0.00012 -0.00007 -0.00002 0.00008 0.00009 0.00005 0.00018 -0.00017 -0.00002 0.00001 0.00010 -0.00011 0.00011 -0.00012 0.00001 -0.00010 0.00022 -0.00012 0.00008 0.00016 -0.00024 0.00008 0.00015 -0.00022 0.00006 -0.00010 0.00005 0.00009 -0.00027 0.00018 0.00036 -0.00018 -0.00018 0.00012 0.00011 0.00019 -0.00029 -0.00004 -0.00007 -0.00092 -0.00094 -0.00073 -0.00027 -0.00021 -0.00062 -0.00059 0.00087 0.00066 0.00075 0.00010 0.00025 0.00027 -0.00012 0.00004 0.00006 -0.00010 -0.00026 -0.00007 -0.00006 -0.00023 -0.00003 0.00031 0.00047 0.00047 0.00004 0.00020 0.00020 -0.00009 -0.00019 -0.00023 -0.00042 -0.00052 -0.00057 -0.00019 -0.00029 -0.00034 0.00155 0.00158 0.00150 0.00183 0.00185 0.00177 0.00153 0.00155 0.00147 0.00006 0.00028 0.00032 0.00038 0.00059 0.00063 0.00035 0.00057 0.00061 0.00021 0.00028 0.00028 0.00049 0.00056 0.00056 0.00050 0.00056 0.00057 -0.00017 -0.00021 -0.00039 -0.00032 -0.00036 -0.00053 -0.00040 -0.00044 -0.00062 0.00141 0.00144 0.00143 0.00146 0.00149 0.00149 0.00113 0.00116 0.00116 -0.00028 -0.00037 -0.00043 -0.00039 -0.00048 -0.00054 -0.00024 -0.00033 -0.00039 0.00036 0.00039 0.00042 0.00045 0.00003 0.00006 0.00000 0.00004 -0.00006 0.00000 -0.00003 0.00003 0.00004 0.00003 0.00000 -0.00001 0.00003 -0.00001 -0.00004 -0.00008 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00005 2.82245 2.64468 2.38234 2.64150 2.77233 2.83533 2.81993 2.81392 2.92909 2.91855 2.12724 2.91357 2.09289 2.09529 2.90901 2.12303 2.08516 2.91295 2.09792 2.09160 2.09251 2.09180 2.92160 2.08610 2.12098 2.08865 2.08596 2.09005 2.90124 2.08618 2.09164 2.08189 2.08306 2.80763 2.67792 2.68944 2.66127 2.06954 2.65022 2.06577 2.68328 2.06683 2.68445 2.06729 2.09177 2.09171 2.07785 2.02430 2.05798 1.94497 1.96469 1.94437 1.91731 1.95965 1.90819 1.90866 1.87734 1.89070 1.96333 1.89431 1.88618 1.92847 1.91250 1.87655 1.95218 1.92930 1.89950 1.90576 1.89927 1.87601 1.91145 1.91183 1.92825 1.90947 1.93543 1.86683 1.93098 1.89849 1.90417 1.91545 1.93776 1.87575 1.98276 1.88492 1.94694 1.88610 1.89241 1.86627 1.90958 1.97723 1.92089 1.87023 1.88732 1.89600 1.94819 1.94128 1.88886 1.90419 1.91183 1.86756 1.93210 1.90807 1.81494 1.93610 1.95210 1.91671 2.14369 1.95586 2.18363 2.06688 2.13595 2.08034 2.11137 2.06625 2.10557 2.10139 2.07891 2.10288 2.08083 2.08682 2.11553 2.09274 2.12192 2.06852 2.17339 2.01010 2.09969 1.94119 1.94155 1.83299 1.91530 1.91572 1.91555 1.42665 -0.71127 -2.75739 0.00728 -3.13541 -0.00137 3.13909 -1.06527 1.07555 -3.13646 -0.99631 -3.12428 1.06002 3.08777 0.95979 -1.13909 1.02631 -1.10131 3.12535 -3.04660 1.10896 -0.94757 -3.02395 -0.93211 1.11388 1.05980 -3.13154 -1.08556 0.97394 3.11335 -1.13970 3.13202 -1.01175 1.01838 -1.10145 1.03796 3.06809 2.93600 -1.26183 0.86456 0.80311 2.88846 -1.26833 -1.23819 0.84716 2.97355 -0.94802 1.14619 -3.08483 -3.06807 -0.97386 1.07831 1.15050 -3.03848 -0.98631 -0.99415 1.11108 -3.13081 1.14693 -3.03102 -0.98973 -3.09332 -0.98809 1.05321 0.93912 -1.15599 3.05603 -1.15653 3.03155 0.96038 3.07164 0.97653 -1.09463 0.89794 -1.23337 3.00309 -1.19324 2.95864 0.91191 3.07297 0.94166 -1.10507 3.10329 -1.05840 1.08811 -1.02738 1.09411 -3.04257 1.01163 3.13312 -1.00356 3.13537 -0.00273 -0.00735 3.13773 -3.13670 0.00429 0.00151 -3.14068 3.13706 -0.00450 -0.00102 3.14060 -0.00022 3.14089 -3.14120 -0.00010 -0.00076 -3.14132 3.14081 0.00024 3.13882 -0.00158 -0.00227 3.14051 -3.13844 0.00207 0.00216 -3.14052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000029 0.005456 0.001053 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.334926e-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 R45 R46 R47 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 21 21 21 13 14 14 20 21 5 7 10 6 11 22 8 23 24 9 25 26 9 27 28 29 30 12 31 32 33 34 35 13 36 37 38 39 15 16 17 18 40 19 41 20 42 20 43 44 45 46 1.4934 1.3997 1.2607 1.3978 1.4671 1.5004 1.4922 1.4891 1.55 1.5444 1.1256 1.5417 1.1074 1.1087 1.5394 1.1233 1.1033 1.5414 1.1101 1.1068 1.1072 1.1069 1.546 1.1038 1.1223 1.1052 1.1038 1.1059 1.5353 1.1038 1.1068 1.1016 1.1022 1.4855 1.417 1.4231 1.4082 1.0951 1.4024 1.0931 1.4198 1.0937 1.4205 1.0939 1.1069 1.1068 1.0995 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 20 5 5 7 4 4 4 6 6 11 5 5 5 8 8 23 4 4 4 9 9 25 6 6 6 9 9 27 7 7 7 8 8 29 4 4 4 12 12 31 5 5 5 33 33 34 10 10 10 13 13 36 1 1 1 12 12 38 1 1 2 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 3 3 18 3 3 3 44 44 45 1 3 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 14 21 7 10 10 6 11 22 11 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 12 31 32 31 32 32 33 34 35 34 35 35 13 36 37 36 37 37 12 38 39 38 39 39 2 15 15 16 17 17 18 40 40 19 41 41 20 42 42 20 43 43 18 19 19 44 45 46 45 46 46 115.9913 117.8854 111.425 112.579 111.3967 109.8613 112.2938 109.3278 109.3531 107.5538 108.3248 112.4802 108.556 108.0602 110.4919 109.5821 107.5162 111.8531 110.528 108.8521 109.1912 108.8081 107.4936 109.5218 109.5361 110.4852 109.3946 110.8993 106.9588 110.6325 108.7767 109.1139 109.7456 111.0242 107.466 113.6096 108.0054 111.562 108.051 108.4245 106.9211 109.4227 113.2777 110.0663 107.1534 108.123 108.6368 111.6298 111.2313 108.2247 109.0978 109.5346 107.0009 110.6913 109.3341 103.9893 110.9296 111.8412 109.8254 122.8182 112.0695 125.1123 118.4294 122.3686 119.2018 120.968 118.378 120.654 120.3963 119.1047 120.4991 119.2197 119.5717 121.2086 119.9004 121.5924 118.5072 124.5055 115.1808 120.3137 111.2152 111.2363 105.0114 109.755 109.7651 109.757 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 14 14 14 13 13 21 21 20 20 20 7 7 7 10 10 10 5 5 5 10 10 10 5 5 5 7 7 7 4 4 4 11 11 11 22 22 22 4 4 4 6 6 6 22 22 22 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 10 10 10 36 36 36 37 37 37 1 1 2 2 14 14 17 17 14 14 16 16 15 15 40 40 15 15 41 41 16 16 42 42 17 17 43 1 1 1 1 1 3 3 3 3 3 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 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 13 13 13 14 14 20 20 21 21 21 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 12 38 39 2 15 18 19 44 45 46 6 11 22 6 11 22 9 25 26 9 25 26 12 31 32 12 31 32 8 23 24 8 23 24 8 23 24 33 34 35 33 34 35 33 34 35 9 27 28 9 27 28 9 27 28 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 13 36 37 13 36 37 13 36 37 1 38 39 1 38 39 1 38 39 16 17 16 17 18 40 18 40 19 41 19 41 20 42 20 42 20 43 20 43 3 19 3 19 3 18 3 81.794 -40.6986 -157.9452 0.4325 -179.6337 -0.0428 179.8905 -61.0855 61.5867 -179.7488 -57.0899 -179.0223 60.7191 176.9225 54.9901 -65.2684 58.809 -63.0855 179.073 -174.5538 63.5517 -54.2898 -173.2773 -53.4328 63.7935 60.7198 -179.4357 -62.2093 55.8077 178.3927 -65.2868 179.4759 -57.9392 58.3813 -63.0973 59.4876 175.8081 168.1313 -72.3881 49.4496 45.9099 165.3906 -72.7717 -71.0308 48.4499 170.2876 -54.3209 65.656 -176.7659 -175.8088 -55.8318 61.7462 65.8985 -174.1246 -56.5465 -56.9728 63.6444 -179.3983 65.6862 -173.6967 -56.7393 -177.2625 -56.6454 60.312 53.8172 -66.2212 175.1199 -66.2463 173.7153 55.0564 176.015 55.9766 -62.6823 51.3673 -70.7495 171.982 -68.4514 169.4319 52.1634 176.003 53.8863 -63.3823 177.8218 -60.6207 62.3686 -58.8422 62.7153 -174.2954 57.9758 179.5333 -57.4774 179.6232 -0.1786 -0.4448 179.7534 -179.7215 0.2423 0.0867 -179.9495 179.7438 -0.2582 -0.0565 179.9415 -0.0148 179.958 -179.9778 -0.005 -0.0447 -179.9837 179.9573 0.0184 179.8423 -0.0878 -0.1301 179.9398 -179.8186 0.1178 0.1222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 266.18679999999983 AuxInfo=1/0/N:11,21,8,9,12,6,16,17,18,19,7,10,13,5,15,20,14,4,2,3,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,19.1/rA:46OO1ONCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s1s12;s1s2;s14;s15;s15;s16;s17;s3s18s19;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301999 0.000000 6.220900 6.357307 0.000000 4.247393 4.257587 10.216258 0.000000 5.660969 5.672836 11.690941 1.481257 0.000000 6.478347 6.024089 12.299906 2.481426 1.542130 0.000000 4.465853 3.803934 9.898887 1.473676 2.437753 2.889722 0.000000 6.640600 5.704452 12.033109 2.932690 2.540302 1.523201 2.511560 0.000000 5.433374 4.262505 10.561239 2.484973 2.920165 2.495850 1.526909 1.520739 0.000000 3.754713 4.432647 9.762047 1.465839 2.450869 3.806259 2.395045 4.304774 3.768763 0.000000 6.063385 6.523495 12.265666 2.511046 1.535462 2.491812 3.817948 3.866658 4.331310 2.963984 0.000000 2.395118 3.336943 8.251056 2.455111 3.794433 4.933286 2.837044 5.171998 4.219712 1.525429 4.349357 0.000000 1.420821 2.718744 7.634185 2.953720 4.303677 5.191690 3.484379 5.536192 4.515278 2.519919 4.643061 1.522674 0.000000 1.361991 1.221268 5.605242 4.668203 6.128366 6.708462 4.485234 6.585063 5.207597 4.484137 6.780403 3.143670 2.361217 0.000000 2.344255 2.384380 4.120449 6.127546 7.595601 8.187787 5.884272 8.007152 6.585144 5.822562 8.217525 4.379088 3.662943 1.484793 0.000000 3.619347 2.827187 3.658668 6.974363 8.430254 8.850629 6.492147 8.464663 6.977637 6.845751 9.198572 5.453553 4.819042 2.467264 1.379852 0.000000 2.636901 3.596359 3.658487 6.811628 8.258365 9.018579 6.776874 9.000643 7.643614 6.255186 8.694815 4.770153 4.055624 2.468199 1.380013 2.415990 0.000000 4.732819 4.220087 2.386871 8.325991 9.791125 10.242709 7.852086 9.849945 8.356114 8.105909 10.523483 6.659869 6.039060 3.746513 2.389694 1.394914 2.789728 0.000000 4.031528 4.769649 2.386603 8.190163 9.643527 10.388154 8.089093 10.314165 8.919734 7.613765 10.086118 6.112904 5.449332 3.747107 2.389765 2.789708 1.394896 2.415891 0.000000 4.896571 5.018735 1.361041 8.862330 10.335887 10.940902 8.561454 10.695214 9.233757 8.441481 10.922530 6.940269 6.301293 4.244202 2.759409 2.416063 2.415997 1.394894 1.394779 0.000000 7.202601 6.928498 1.426731 10.990927 12.464040 12.950028 10.521721 12.542199 11.040001 10.665858 13.151808 9.174909 8.580635 6.382269 4.936184 4.103451 4.793216 2.708780 3.670684 2.378170 0.000000 6.253660 6.266345 12.180542 2.118551 1.098948 2.155722 2.694720 2.797834 3.303318 2.714963 2.144958 4.129077 4.951697 6.713367 8.143066 8.959078 8.788072 10.300495 10.152134 10.839787 12.946599 0.000000 7.513663 7.120780 13.389426 3.429761 2.176929 1.096795 3.872765 2.146159 3.440911 4.616452 2.720914 5.874122 6.190845 7.793212 9.274564 9.947159 10.079453 11.339137 11.455346 12.029784 14.046279 2.469272 0.000000 6.282105 5.819666 12.059295 2.779668 2.176412 1.098325 3.330895 2.150733 2.798195 4.133177 2.704874 5.093825 5.022856 6.497904 7.965250 8.623534 8.796679 10.008950 10.158466 10.704841 12.707232 3.067300 1.761956 0.000000 5.145697 4.574792 10.395158 2.128019 2.732605 3.318154 1.098052 2.809475 2.159997 2.661618 4.162470 3.228922 4.225489 5.191249 6.504807 7.087675 7.347427 8.399271 8.619620 9.087345 11.007807 2.526075 4.114808 4.020737 0.000000 3.706135 2.818850 8.845003 2.144557 3.405231 3.865256 1.091783 3.407347 2.082787 2.674705 4.646741 2.477624 3.004694 3.530797 4.875253 5.429065 5.831419 6.780119 7.106394 7.515557 9.442149 3.717977 4.896519 4.122327 1.766314 0.000000 7.221430 6.332144 12.558226 3.375976 2.840116 2.154992 2.813950 1.096833 2.153937 4.553094 4.220102 5.507062 6.127452 7.185138 8.579487 9.028507 9.551974 10.394287 10.852068 11.232479 13.060254 2.654166 2.438109 3.054583 2.668225 3.766242 0.000000 7.374896 6.230079 12.561187 3.908999 3.487927 2.160343 3.462046 1.095453 2.158254 5.329094 4.648082 6.122018 6.327401 7.203598 8.592230 8.936240 9.658736 10.311981 10.943988 11.238088 12.987194 3.806782 2.501398 2.441698 3.817117 4.222716 1.763863 0.000000 5.112039 3.812319 10.148512 2.777062 3.355898 2.800846 2.160049 2.153502 1.097555 4.089119 4.543725 4.349967 4.262638 4.808074 6.177415 6.537322 7.272362 7.921066 8.537748 8.821671 10.610688 4.006858 3.800572 2.657165 3.064069 2.382781 3.057120 2.447758 0.000000 5.917920 4.431094 10.539068 3.426143 3.901953 3.446406 2.160635 2.152976 1.096013 4.552097 5.368458 4.817371 5.193772 5.479717 6.736318 6.936517 7.887997 8.271120 9.083848 9.252709 10.896218 4.095991 4.269797 3.802493 2.457610 2.406621 2.445126 2.513862 1.762868 0.000000 4.015394 5.088292 10.138432 2.121099 2.712603 4.134367 3.362865 4.946141 4.594659 1.095015 2.605076 2.124068 2.723408 4.976831 6.269999 7.408253 6.527230 8.627199 7.883633 8.835347 11.133936 3.083461 4.824128 4.331855 3.682922 3.676828 5.254865 5.927735 4.793000 5.479416 0.000000 4.546309 5.152398 10.291436 2.126018 2.730295 4.152437 2.686090 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8.797280 6.275655 8.283947 6.749831 6.842690 9.294354 5.529268 5.047506 2.666890 2.163885 1.095114 3.433982 2.180547 3.919081 3.439680 4.973297 8.856440 9.900249 8.630753 6.797268 5.184945 8.756646 8.785663 6.417152 6.553573 7.591423 7.325644 10.299819 9.496464 8.994538 4.864889 5.937028 4.926975 5.940954 0.000000 2.411874 4.025492 4.550402 6.756636 8.134906 8.977157 7.024667 9.207081 7.959293 6.061548 8.313027 4.618872 3.818286 2.766419 2.175695 3.436198 1.093126 3.929234 2.171994 3.438990 5.861947 8.751436 9.989567 8.644098 7.684279 6.156984 9.798634 9.923669 7.531627 8.358276 6.205417 6.744555 9.385891 8.198707 7.767994 4.778280 4.384043 4.481838 3.967644 4.328151 0.000000 5.820839 4.949972 2.786753 9.325975 10.813095 11.261243 8.748131 10.786870 9.253698 9.070095 11.598206 7.634277 7.107788 4.661233 3.443761 2.167777 3.929810 1.093682 3.461439 2.195725 2.589050 11.268019 12.366732 11.045661 9.233639 7.650347 11.259536 11.269506 8.883077 9.037911 9.723628 9.527973 12.634119 11.720445 11.233409 7.040172 7.804084 7.159760 7.848085 2.506296 5.022807 0.000000 4.840985 5.863264 2.555404 9.208366 10.621646 11.421598 9.319564 11.532543 10.190840 8.510121 10.842266 7.014929 6.304843 4.728624 3.453776 3.917761 2.184178 3.443003 1.093933 2.167416 4.020081 11.203860 12.457830 11.074321 9.924919 8.358713 12.109921 12.199865 9.739097 10.443463 8.696284 9.103318 11.916042 10.708898 10.290637 6.994633 6.707065 6.874392 6.490851 5.012772 2.530249 4.352132 0.000000 7.525562 7.067523 2.133712 11.312591 12.812608 13.402852 10.820129 12.994527 11.470542 10.848630 13.504766 9.341181 8.923049 6.574558 5.189588 4.221249 5.126549 2.875497 4.096995 2.777714 1.106855 13.215485 14.501793 13.215313 11.222633 9.718986 13.415272 13.542246 11.151364 11.274415 11.428293 11.222738 14.576104 13.497872 13.145986 8.788012 9.281280 9.166484 9.565983 4.765681 6.130458 2.382413 4.518437 0.000000 7.537870 7.078089 2.133945 11.405087 12.889393 13.328196 10.955097 12.943602 11.426271 11.106754 13.542576 9.628686 8.938449 6.585464 5.197944 4.229507 5.132818 2.882054 4.100669 2.781538 1.106820 13.423816 14.434366 13.003192 11.511844 9.869290 13.492181 13.381517 10.946263 11.264951 11.640252 11.637020 14.582818 13.650735 13.064599 9.170029 9.694025 9.047871 9.505207 4.774524 6.136487 2.388212 4.519916 1.810618 0.000000 8.364411 8.241986 2.048612 12.433539 13.927629 14.516925 12.083564 14.223534 12.717333 11.946584 14.485402 10.417341 9.829946 7.583091 6.113723 5.362299 5.711211 3.961860 4.427368 3.326445 1.099488 14.420021 15.615641 14.226079 12.580591 10.995371 14.730184 14.748621 12.292629 12.609971 12.409267 12.414227 15.557278 14.472967 14.020145 10.006977 10.298887 10.112816 10.320920 6.068486 6.598889 3.683157 4.477401 1.804738 1.804619 0.000000 0.9666832 0.0913837 0.0858124 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= 242 243 243 243 243 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 12338 LenP2D= 38299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.83D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 241 242 242 242 242 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -941.528523823796 -941.679482784171 -0.150958960375 -941.815684312344 -0.136201528172 -940.858331482827 0.957352829517 -941.863801702574 -1.005470219747 -941.959782566266 -0.095980863693 -941.962636891481 -0.002854325215 -941.963191709317 -0.000554817836 -941.963260240452 -0.000068531135 -941.963265914465 -0.000005674013 -941.963211851524 0.000054062941 -941.963216536743 -0.000004685219 -941.963214374932 0.000002161811 -941.963216921685 -0.000002546753 -941.963217006917 -0.000000085232 -941.963217007463 -0.000000000545 -941.963217007549 -0.000000000086 -941.963217007535 0.000000000014 -941.963217008 18 9.387577881078e+02 -5.508489763223e+03 1.971870890231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224562 IEndB= 224562 NGot= 402653184 MDV= 402513123 LenX= 402513123 LenY= 402445082 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.20901225e-01 4.77301397e-02 -3.84040829e-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 45 46 8 8 8 7 6 6 6 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 0.016536551 -0.016911146 0.005039342 -0.037301558 0.042599080 0.002682145 0.020142487 -0.026547451 -0.001594572 0.000325661 0.001089584 0.005785795 -0.004829948 0.000734689 0.019192785 -0.000831555 0.001780848 -0.002474526 0.002264591 0.015968730 0.011346903 -0.002035172 0.004080672 0.002143102 -0.003270034 0.002995498 -0.000323858 0.009929899 0.001574396 0.004671340 0.002098027 -0.003822347 -0.003604769 0.002731919 -0.015855437 -0.007043622 -0.029385335 -0.003089919 0.003053622 0.047584039 -0.014160516 -0.004196817 -0.044434261 -0.002587819 0.003614687 0.014484694 0.015403547 -0.001320950 0.026081408 -0.022406311 -0.002133292 -0.013953258 0.020609272 0.001011088 0.002688578 -0.018339062 -0.000188475 -0.003035441 0.011755918 0.000314647 0.020268095 0.006824503 -0.001586558 -0.006987249 0.000913172 -0.014364940 -0.006896246 -0.003927993 -0.000155078 0.003913416 -0.002809170 0.005308880 -0.005691437 -0.000185255 -0.014378772 0.006960057 -0.007554794 0.000164431 -0.003680087 0.000793990 -0.007466699 -0.003596353 0.006327721 0.003280602 0.003780367 -0.001475676 0.004854942 0.003959014 0.004969359 -0.004555018 -0.004281640 -0.003954616 0.004335971 -0.005232030 -0.002077523 -0.014457623 -0.005854639 0.002255217 0.000248997 0.001208173 -0.006892529 -0.002334420 0.004257591 0.000729677 0.004784253 -0.001074986 0.008413818 0.001377257 0.001855744 -0.007333154 -0.001764688 -0.003114250 0.006722125 -0.001493177 0.000988164 -0.006265093 0.001584874 -0.006918624 0.002116161 0.000590042 -0.007131056 0.000002964 0.000649254 0.006611798 0.001895487 -0.000498194 0.005358447 -0.003182273 -0.000416526 -0.004492510 0.007027765 -0.003465400 -0.003919288 0.006961609 0.004067738 0.003918238 -0.005167716 -0.000284723 0.047584039 0.011039798 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -941.989392139108 -941.989548132697 -0.000155993589 -941.989541539445 0.000006593252 -941.989550217622 -0.000008678177 -941.989588889127 -0.000038671506 -941.989592152316 -0.000003263189 -941.989589460765 0.000002691551 -941.989593111260 -0.000003650495 -941.989593220334 -0.000000109074 -941.989593220762 -0.000000000428 -941.989593220771 -0.000000000010 -941.989593220807 -0.000000000035 -941.989593221 12 9.372491791568e+02 -5.437875998191e+03 1.937575446004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224562 IEndB= 224562 NGot= 402653184 MDV= 402513123 LenX= 402513123 LenY= 402445082 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.803770 -18.793340 -18.746931 -13.978710 -10.017765 -9.976726 -9.958804 -9.940368 -9.918487 -9.918414 -9.916185 -9.915082 -9.914351 -9.913967 -9.909950 -9.900717 -9.892196 -9.881739 -9.880990 -9.878648 -9.878100 -0.992954 -0.979600 -0.915407 -0.830220 -0.785397 -0.722921 -0.706424 -0.691986 -0.688459 -0.682346 -0.649835 -0.623055 -0.609352 -0.573339 -0.558155 -0.552308 -0.529618 -0.516018 -0.500448 -0.486016 -0.477298 -0.462235 -0.436746 -0.427505 -0.421568 -0.412173 -0.409777 -0.401334 -0.396087 -0.388136 -0.386791 -0.384672 -0.380036 -0.376503 -0.370675 -0.359253 -0.355156 -0.343967 -0.337983 -0.329870 -0.326869 -0.319691 -0.316912 -0.314182 -0.311785 -0.296967 -0.287917 -0.283315 -0.281758 -0.279703 -0.271709 -0.258282 -0.255388 -0.244578 -0.234641 -0.218795 -0.203494 -0.156789 -0.074044 -0.043916 0.014615 0.035809 0.058963 0.084013 0.086896 0.091645 0.097116 0.100654 0.108421 0.111223 0.113252 0.119537 0.125107 0.136439 0.137784 0.140285 0.141232 0.147337 0.152881 0.158318 0.159543 0.161580 0.165309 0.166741 0.170369 0.175650 0.180300 0.184102 0.187189 0.192292 0.194458 0.197858 0.206011 0.208121 0.211565 0.215067 0.222957 0.223885 0.224730 0.229105 0.238918 0.246936 0.250564 0.257929 0.262171 0.263089 0.275172 0.283877 0.285924 0.288063 0.293218 0.299617 0.305230 0.312768 0.322063 0.327660 0.329562 0.335002 0.343116 0.349781 0.355146 0.361039 0.366358 0.370172 0.374464 0.377300 0.383836 0.385255 0.391900 0.393660 0.400745 0.404636 0.418321 0.420883 0.424292 0.429491 0.438112 0.445798 0.452626 0.455399 0.466347 0.471943 0.479083 0.485144 0.497274 0.503138 0.510597 0.532235 0.542731 0.546769 0.560677 0.563682 0.582416 0.601188 0.619407 0.629846 0.640664 0.655606 0.686720 0.709005 0.723646 0.735098 0.762631 0.774907 0.786247 0.797136 0.837698 0.846373 0.853583 0.861652 0.865612 0.874712 0.907579 0.910450 0.918116 0.937319 0.939731 0.955101 0.975406 0.979282 0.982538 0.998625 1.018899 1.026858 1.038393 1.042045 1.055232 1.059981 1.064765 1.068333 1.089575 1.091782 1.104576 1.110969 1.131148 1.149813 1.162346 1.172125 1.181257 1.184887 1.197722 1.216977 1.227801 1.239401 1.261579 1.290730 1.302846 1.315849 1.334196 1.360006 1.418050 1.429886 1.472470 1.481606 1.595913 1.713570 1.769419 1.784951 22.269318 22.479080 22.483339 22.504227 22.525532 22.565709 22.576690 22.589842 22.597304 22.631386 22.658527 22.664574 22.675379 22.688948 22.696056 22.716726 22.775989 31.572014 41.533684 41.545878 41.573796 29.116394 29.115730 29.117164 22.049274 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S 1.13239 0.85930 0.94760 0.90428 1.03343 1.13615 1.24780 0.25173 0.30984 0.46404 1.13251 0.85918 0.97185 0.86150 1.23610 1.10703 1.03618 0.38010 0.29909 0.38819 1.13233 0.85936 0.94636 0.90005 0.99676 1.14083 1.29090 0.19895 0.32817 0.46580 1.15945 0.83081 0.82886 0.79906 0.93577 0.89495 1.16381 0.10917 0.05103 0.34754 1.17441 0.81412 0.73225 0.53339 0.78311 0.88176 0.90591 0.01064 0.00158 0.12033 1.17430 0.81418 0.72409 0.62591 0.90677 0.85933 0.89146 0.18219 0.06207 0.17187 1.17432 0.81418 0.72907 0.64308 0.94633 0.80342 0.88294 0.20112 0.02949 0.17107 1.17430 0.81425 0.72310 0.62209 0.87032 0.87835 0.90818 0.09817 0.13350 0.19325 1.17428 0.81422 0.72391 0.62149 0.86667 0.88921 0.90600 0.08580 0.13184 0.17824 1.17434 0.81417 0.72913 0.63823 0.86402 0.86328 0.89929 0.06801 0.11395 0.17440 1.17424 0.81428 0.72434 0.70950 0.91833 0.88319 0.90878 0.24738 0.16406 0.22307 1.17427 0.81419 0.72422 0.63492 0.86774 0.93411 0.87028 0.09109 0.23819 0.11507 1.17444 0.81412 0.75017 0.61731 0.65316 0.99209 0.92813 0.03471 0.19879 0.11874 1.17461 0.81384 0.80323 0.23665 0.91775 0.79603 0.73685 0.06514 0.09766 0.16993 1.17430 0.81392 0.74940 0.47531 0.88300 0.91718 0.82407 -0.06663 -0.19988 0.21106 1.17441 0.81397 0.75351 0.57804 0.92416 0.93437 0.74255 0.07623 0.14234 0.21235 1.17441 0.81399 0.75512 0.56093 0.92795 0.93018 0.74462 0.04159 0.14715 0.22069 1.17431 0.81413 0.74566 0.52908 0.92226 0.90833 0.81027 0.04081 0.12437 0.27644 1.17434 0.81410 0.74926 0.54334 0.92444 0.91243 0.79290 0.05103 0.13913 0.24125 1.17451 0.81402 0.78089 0.31168 0.76169 0.95405 0.80213 -0.03526 -0.07713 0.18004 1.17435 0.81431 0.74877 0.68899 0.87942 0.80151 0.95419 0.17943 0.11552 0.18109 0.51210 0.31978 0.51483 0.29953 0.51148 0.28832 0.51081 0.31815 0.51721 0.22863 0.51332 0.29803 0.51548 0.27241 0.51214 0.28167 0.51381 0.29221 0.51902 0.26424 0.51115 0.30184 0.51036 0.27413 0.51383 0.26813 0.50790 0.26700 0.51365 0.23865 0.51218 0.26926 0.50962 0.23303 0.51608 0.27026 0.51038 0.22219 0.51184 0.21581 0.51514 0.24054 0.51106 0.23543 0.51144 0.26353 0.51142 0.26317 0.51272 0.23924 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 45 46 O O O N C C C 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 -0.286549 -0.271731 -0.259494 -0.120453 0.042509 -0.412174 -0.395017 -0.415501 -0.391671 -0.338822 -0.767170 -0.464071 -0.281666 0.188317 0.218262 -0.351927 -0.316625 -0.345641 -0.342226 0.333375 -0.537575 0.168121 0.185643 0.200198 0.171046 0.254163 0.188651 0.212109 0.206184 0.193982 0.216738 0.187014 0.215508 0.218040 0.225095 0.247697 0.218558 0.257360 0.213656 0.267434 0.272351 0.244316 0.253510 0.225027 0.225415 0.248036 0.00000 5.54601543e-01 5.30707640e-02 -3.51137106e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4097 0.1349 -0.8925 1.6739 -94.8858 -121.6871 -128.4682 14.0534 -1.8365 -1.2124 20.1279 -6.6734 -13.4545 14.0534 -1.8365 -1.2124 240.2846 -12.4417 4.7467 37.1723 91.9309 -26.3694 8.4212 -1.7946 2.5056 -10.0796 -12554.3433 -1331.0274 -395.1859 674.6079 -184.4304 -20.7637 11.7940 -16.0990 23.8501 -2515.3378 -2548.9617 -292.3409 -32.2814 2.0819 -8.3259 0 -941.9895932 5.338E-9 4.051E-5 14.9646183,-4.9615198,-10.0030985,10.4483791,-1.3654274,-0.9014038 C01 [X(C17H25N1O3)] 0.5546015 0.0530708 -0.3511371 @ 0.000188356 0.000105525 0.000012227 -0.000006426 0.000014960 -0.000013266 0.000015367 0.000036457 0.000026134 -0.000012162 0.000011746 -0.000003847 -0.000008477 -0.000015189 0.000053631 0.000079054 0.000014328 -0.000008152 -0.000034056 0.000032702 0.000066304 -0.000002845 -0.000002670 -0.000003958 -0.000029037 -0.000013496 0.000011019 0.000015066 -0.000005930 0.000020047 0.000037356 -0.000012858 -0.000014804 -0.000016427 -0.000002357 0.000066740 -0.000114969 -0.000010628 -0.000085717 -0.000174005 -0.000077839 0.000022757 0.000040337 -0.000051277 0.000012943 -0.000055307 -0.000005710 0.000002817 -0.000014638 0.000002895 -0.000001308 -0.000029341 0.000054416 -0.000003214 0.000047370 -0.000021671 -0.000004033 0.000076048 -0.000002023 -0.000021316 0.000010242 -0.000128168 0.000012830 -0.000025728 0.000000059 -0.000068446 -0.000035605 -0.000028916 -0.000017444 0.000006776 0.000010217 0.000030818 -0.000011710 0.000021891 -0.000074910 0.000061590 -0.000029681 -0.000007339 -0.000023595 0.000005720 -0.000022867 -0.000005005 0.000023354 0.000036416 0.000018288 -0.000007536 0.000043243 0.000008429 0.000006736 -0.000029359 -0.000046393 -0.000037937 0.000039982 -0.000018761 0.000015592 -0.000037413 -0.000032442 0.000015773 -0.000019579 0.000022396 -0.000038543 -0.000013478 0.000030976 -0.000001398 0.000018015 0.000008656 0.000068169 -0.000034067 0.000009180 -0.000033023 -0.000027606 0.000003126 0.000015895 0.000020361 -0.000011105 -0.000025332 0.000024561 0.000009754 0.000032216 -0.000004325 0.000010582 -0.000025388 0.000002232 -0.000000572 0.000020646 -0.000001003 -0.000017319 -0.000026411 0.000006416 -0.000007063 0.000043625 -0.000019600 0.000000839 0.000044673 0.000011306 0.000033201 0.000006385 -0.000003744 266.18679999999983 AuxInfo=1/0/N:11,21,8,9,12,6,16,17,18,19,7,10,13,5,15,20,14,4,2,3,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,19.1/rA:46OO1ONCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s1s12;s1s2;s14;s15;s15;s16;s17;s3s18s19;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000045257 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H25NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.18679999999983 0 1 AuxInfo=1/0/N:11,21,8,9,12,6,16,17,18,19,7,10,13,5,15,20,14,4,2,3,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,19.1/rA:46OO1ONCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s1s12;s1s2;s14;s15;s15;s16;s17;s3s18s19;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22542.inp" -scrdir="/scratch/" chk=000045257-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 000045257 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 16 16 16 14 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000212 0.000048 0.047808 0.011434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.447913e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1621.0618113356 260 604 260 79 79 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 46 46 46 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 0 0 266.18679999999983 AuxInfo=1/0/N:11,21,8,9,12,6,16,17,18,19,7,10,13,5,15,20,14,4,2,3,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,19.1/rA:46OO1ONCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s1s12;s1s2;s14;s15;s15;s16;s17;s3s18s19;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336869 0.000000 6.376814 6.512310 0.000000 4.381935 4.405764 10.549726 0.000000 5.795873 5.877328 12.033732 1.500444 0.000000 6.597853 6.338649 12.680376 2.496831 1.550012 0.000000 4.645740 3.892871 10.319338 1.492228 2.472613 2.910365 0.000000 6.803888 6.002650 12.499402 2.963125 2.570410 1.541746 2.533337 0.000000 5.592634 4.524353 11.028298 2.511264 2.958817 2.518173 1.539361 1.541412 0.000000 3.868104 4.409222 10.019732 1.489083 2.486854 3.843501 2.462808 4.373758 3.835566 0.000000 6.145113 6.747923 12.517459 2.528776 1.544413 2.524746 3.855556 3.915830 4.379633 2.956913 0.000000 2.491541 3.251573 8.488192 2.540018 3.876923 5.030215 3.008099 5.328529 4.386146 1.546045 4.353192 0.000000 1.493435 2.751977 7.858036 2.966851 4.329992 5.186576 3.502776 5.545672 4.506810 2.548975 4.661451 1.535298 0.000000 1.399650 1.260675 5.710515 4.867816 6.354110 6.983264 4.694638 6.880529 5.485259 4.574380 6.980390 3.185675 2.453863 0.000000 2.393376 2.439352 4.225040 6.340652 7.826673 8.463213 6.144614 8.331607 6.903041 5.942520 8.396156 4.468656 3.770580 1.485524 0.000000 3.699030 2.893263 3.751412 7.213785 8.705723 9.214928 6.754111 8.865141 7.359398 6.949907 9.441953 5.522121 4.943333 2.493815 1.417042 0.000000 2.774947 3.718001 3.677069 7.109357 8.552961 9.306563 7.153537 9.360610 8.008717 6.520486 8.902902 5.020350 4.267805 2.548679 1.423144 2.449724 0.000000 4.851844 4.301022 2.493622 8.594131 10.089018 10.615667 8.155071 10.268086 8.757879 8.258845 10.778630 6.786464 6.204735 3.799384 2.458569 1.408187 2.836185 0.000000 4.177292 4.889456 2.379313 8.498950 9.949722 10.688806 8.483694 10.694412 9.306391 7.891621 10.299983 6.374982 5.670065 3.827005 2.451850 2.824195 1.402359 2.463637 0.000000 5.038073 5.124461 1.397786 9.162375 10.648460 11.286118 8.927213 11.106744 9.641342 8.670159 11.163633 7.148269 6.505437 4.315429 2.830537 2.439441 2.443433 1.419811 1.420473 0.000000 7.449887 7.187969 1.467086 11.428440 12.924610 13.485675 11.033582 13.156872 11.644527 10.989710 13.532867 9.472942 8.892179 6.586818 5.138706 4.298103 4.896106 2.891028 3.727594 2.454458 0.000000 6.433072 6.390929 12.556383 2.153171 1.125563 2.172970 2.731581 2.818336 3.342849 2.788063 2.178343 4.249273 5.018397 6.923303 8.378983 9.200938 9.137846 10.579597 10.517623 11.176411 13.411325 0.000000 7.628250 7.440518 13.768457 3.445925 2.172899 1.107443 3.909758 2.190626 3.488346 4.649061 2.725789 5.962786 6.186640 8.068621 9.549642 10.318209 10.360764 11.718798 11.749635 12.375137 14.587256 2.477085 0.000000 6.328322 6.193171 12.377825 2.763263 2.167342 1.108729 3.326642 2.179926 2.803510 4.122014 2.722222 5.129089 4.955968 6.760038 8.207768 8.996472 8.997740 10.374923 10.369018 10.997275 13.210773 3.083240 1.787404 0.000000 5.377204 4.568401 10.860445 2.159679 2.766372 3.336696 1.123326 2.820887 2.183654 2.762543 4.200490 3.440231 4.295570 5.383382 6.774191 7.314096 7.789622 8.686805 9.086343 9.487405 11.531822 2.545134 4.147923 4.027472 0.000000 3.843518 2.830821 9.253849 2.123217 3.420868 3.905958 1.103319 3.482300 2.163811 2.654081 4.647903 2.573419 2.956903 3.695346 5.111855 5.666661 6.187142 7.064570 7.483769 7.865399 9.941766 3.735488 4.951195 4.136610 1.795632 0.000000 7.395743 6.529494 13.031988 3.394098 2.861591 2.180361 2.823336 1.110107 2.178240 4.617373 4.261263 5.663119 6.143563 7.441042 8.883047 9.374086 9.934901 10.772621 11.260131 11.642610 13.658032 2.651956 2.498924 3.095029 2.651573 3.823212 0.000000 7.551982 6.624454 13.074607 3.958941 3.528514 2.190027 3.501428 1.106758 2.194993 5.412141 4.711239 6.297282 6.349538 7.552068 8.967411 9.420500 10.034099 10.805742 11.341009 11.693983 13.675669 3.832115 2.549541 2.503025 3.840430 4.331251 1.781570 0.000000 5.221051 4.212168 10.594636 2.781449 3.372255 2.807955 2.166295 2.180620 1.107230 4.118309 4.566752 4.471386 4.207354 5.116110 6.504028 6.983111 7.581424 8.365713 8.867132 9.216439 11.230226 4.035165 3.829686 2.638631 3.092830 2.460667 3.093382 2.507335 0.000000 6.075648 4.609608 11.033700 3.456451 3.956938 3.491654 2.170417 2.196674 1.106890 4.627128 5.431516 4.996394 5.176939 5.722241 7.047651 7.296488 8.269414 8.662476 9.494481 9.671425 11.519839 4.151383 4.350120 3.830358 2.481941 2.489782 2.499519 2.569139 1.785176 0.000000 4.178618 5.171900 10.427838 2.109964 2.660679 4.084290 3.404174 4.942478 4.616748 1.103824 2.496207 2.160158 2.839041 5.139293 6.443841 7.580770 6.823653 8.842705 8.191986 9.109065 11.495549 3.077136 4.749760 4.240040 3.750250 3.667405 5.246001 5.935694 4.782280 5.518682 0.000000 4.665547 5.017044 10.534053 2.169171 2.805427 4.236467 2.765891 4.633662 4.218690 1.122306 3.375449 2.178674 3.505282 5.251036 6.557249 7.479009 7.157134 8.762719 8.481238 9.206578 11.459870 2.637720 4.910560 4.757447 2.590805 3.048655 4.606952 5.730147 4.744051 4.872320 1.788612 0.000000 7.220898 7.749459 13.592998 3.464387 2.177591 2.643370 4.638212 4.120170 4.918011 4.018218 1.105210 5.446750 5.735269 8.034226 9.460599 10.483906 9.980343 11.831090 11.377791 12.236368 14.599258 2.576422 2.379072 2.886522 4.897870 5.534983 4.390382 4.757860 5.135606 5.944455 3.570544 4.312974 0.000000 6.161313 6.990300 12.485471 2.933454 2.225060 3.501123 4.293823 4.767805 5.105758 2.796681 1.103782 4.199809 4.735589 7.098732 8.456826 9.565279 8.853815 10.862044 10.230550 11.159511 13.551414 2.486450 3.676468 3.793862 4.480002 4.989283 4.961007 5.655214 5.375381 6.106463 2.102734 3.013027 1.777470 0.000000 5.681550 6.475102 12.034586 2.710485 2.186416 2.873928 4.116137 4.278960 4.551868 3.156760 1.105948 4.289238 4.236178 6.598380 7.972311 9.072539 8.400707 10.379620 9.787340 10.698053 13.088766 3.097910 3.232958 2.625423 4.706529 4.747050 4.855513 4.965613 4.469825 5.650742 2.571165 3.871025 1.790259 1.794901 0.000000 2.721823 2.707096 8.167879 2.908128 4.308042 5.330886 2.802367 5.313263 4.190314 2.201068 5.080164 1.103828 2.164377 2.910923 4.166950 5.001322 4.948120 6.290238 6.240474 6.819998 9.024674 4.532988 6.305196 5.530276 3.079423 2.100086 5.549831 6.267823 4.386552 4.570017 3.084997 2.488618 6.134014 4.995898 5.125006 0.000000 2.722885 3.943235 8.351081 3.464161 4.638528 5.929840 4.034576 6.331137 5.461400 2.164590 4.874502 1.106760 2.172189 3.590031 4.624800 5.764168 4.908942 6.901149 6.193224 7.081271 9.417696 4.908829 6.787082 6.050242 4.311188 3.621849 6.595796 7.330037 5.573247 6.057951 2.417588 2.506862 5.963031 4.484799 4.825064 1.777008 0.000000 2.129167 2.480702 8.204225 2.642628 4.006648 4.565113 2.964777 4.783647 3.671602 2.813686 4.548471 2.186120 1.101641 2.605543 4.029617 5.013559 4.765132 6.348071 6.144763 6.825643 9.129840 4.794836 5.622275 4.243723 3.937642 2.439610 5.494160 5.483168 3.214959 4.340384 3.253141 3.809973 5.550787 4.871060 4.095355 2.531155 3.094850 0.000000 2.059402 3.766828 8.303930 3.319451 4.445146 5.338807 4.207322 5.970919 5.137814 2.841627 4.404616 2.198003 1.102234 3.294441 4.432224 5.713899 4.639494 6.885145 6.010301 7.006813 9.440769 5.231101 6.247126 4.988338 5.015990 3.867101 6.624889 6.748232 4.767189 5.940778 2.690923 3.869729 5.449406 4.423210 3.800615 3.094931 2.519625 1.803380 0.000000 4.040155 2.550403 4.663744 6.938346 8.405317 8.797279 6.275655 8.283947 6.749832 6.842690 9.294354 5.529268 5.047506 2.666890 2.163886 1.095115 3.433982 2.180547 3.919082 3.439681 4.973297 8.856440 9.900249 8.630754 6.797269 5.184945 8.756646 8.785663 6.417152 6.553573 7.591423 7.325644 10.299819 9.496465 8.994538 4.864889 5.937028 4.926974 5.940954 0.000000 2.411874 4.025491 4.550402 6.756636 8.134906 8.977157 7.024666 9.207081 7.959293 6.061548 8.313027 4.618872 3.818285 2.766419 2.175694 3.436197 1.093126 3.929234 2.171994 3.438990 5.861947 8.751436 9.989566 8.644098 7.684279 6.156984 9.798634 9.923668 7.531627 8.358276 6.205417 6.744555 9.385891 8.198708 7.767994 4.778279 4.384043 4.481838 3.967644 4.328151 0.000000 5.820839 4.949971 2.786753 9.325976 10.813094 11.261243 8.748131 10.786870 9.253698 9.070096 11.598206 7.634277 7.107787 4.661233 3.443762 2.167777 3.929809 1.093682 3.461439 2.195725 2.589049 11.268019 12.366731 11.045662 9.233639 7.650347 11.259536 11.269506 8.883077 9.037911 9.723629 9.527973 12.634119 11.720446 11.233409 7.040172 7.804084 7.159760 7.848085 2.506296 5.022806 0.000000 4.840985 5.863264 2.555404 9.208366 10.621646 11.421598 9.319564 11.532543 10.190841 8.510121 10.842266 7.014930 6.304843 4.728625 3.453776 3.917761 2.184179 3.443003 1.093934 2.167416 4.020081 11.203860 12.457830 11.074321 9.924920 8.358713 12.109921 12.199865 9.739097 10.443464 8.696284 9.103318 11.916042 10.708899 10.290638 6.994634 6.707066 6.874391 6.490852 5.012773 2.530249 4.352132 0.000000 7.525562 7.067522 2.133711 11.312591 12.812607 13.402852 10.820129 12.994527 11.470542 10.848630 13.504766 9.341180 8.923048 6.574558 5.189588 4.221248 5.126548 2.875497 4.096995 2.777714 1.106855 13.215484 14.501792 13.215313 11.222633 9.718986 13.415271 13.542246 11.151363 11.274415 11.428293 11.222737 14.576103 13.497872 13.145986 8.788012 9.281280 9.166483 9.565983 4.765681 6.130457 2.382413 4.518437 0.000000 7.537869 7.078089 2.133945 11.405087 12.889393 13.328196 10.955097 12.943602 11.426271 11.106755 13.542576 9.628686 8.938449 6.585465 5.197944 4.229506 5.132818 2.882054 4.100669 2.781538 1.106820 13.423816 14.434366 13.003192 11.511844 9.869291 13.492180 13.381517 10.946263 11.264951 11.640252 11.637020 14.582818 13.650736 13.064599 9.170030 9.694025 9.047870 9.505208 4.774524 6.136487 2.388212 4.519916 1.810618 0.000000 8.364411 8.241985 2.048612 12.433540 13.927628 14.516924 12.083564 14.223535 12.717333 11.946585 14.485402 10.417341 9.829946 7.583091 6.113723 5.362299 5.711211 3.961860 4.427368 3.326446 1.099489 14.420021 15.615640 14.226080 12.580592 10.995371 14.730183 14.748621 12.292630 12.609971 12.409267 12.414227 15.557278 14.472968 14.020145 10.006977 10.298887 10.112816 10.320920 6.068487 6.598889 3.683157 4.477401 1.804738 1.804619 0.000000 C17H25NO3 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 0 0 266.18679999999983 AuxInfo=1/0/N:11,21,8,9,12,6,16,17,18,19,7,10,13,5,15,20,14,4,2,3,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,17.3,19.1/rA:46OO1ONCCCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s6;s7s8;s4;s5;s10;s1s12;s1s2;s14;s15;s15;s16;s17;s3s18s19;s3;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9666832 0.0913837 0.0858124 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= 15576 NPrTT= 78331 LenC2= 12338 LenP2D= 38299. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.83D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 242 242 242 242 242 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -941.582606711811 -941.717804885354 -0.135198173543 -941.791704193931 -0.073899308577 -941.071797760975 0.719906432957 -941.922043357940 -0.850245596966 -941.968396664008 -0.046353306067 -941.988909405764 -0.020512741756 -941.989431758856 -0.000522353092 -941.989506689405 -0.000074930549 -941.989520291353 -0.000013601948 -941.989587690237 -0.000067398884 -941.989587110116 0.000000580121 -941.989588018048 -0.000000907931 -941.989588068345 -0.000000050298 -941.989588121958 -0.000000053613 -941.989588124377 -0.000000002419 -941.989588124493 -0.000000000116 -941.989588124508 -0.000000000015 -941.989588125 18 9.372492391069e+02 -5.437876138764e+03 1.937575500197e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754073. IVT= 224998 IEndB= 224998 NGot= 939524096 MDV= 363659684 LenX= 363659684 LenY= 363591643 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= 33930 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584542626. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 5.14D+02 1.71D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 2.06D+02 3.62D+00. 138 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 6.90D-01 8.02D-02. 138 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 2.88D-04 2.26D-03. 74 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 3.19D-08 1.66D-05. 4 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.94D-12 1.63D-07. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 8.37D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 632 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.395 -7.791 192.334 -6.189 6.974 130.695 469.885 6.097 366.052 -3.525 28.263 220.639 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3839.800S 2017-05-10T18:04:42.000+02:00 -18.80377 -18.79334 -18.74693 -13.97871 -10.01777 -9.97672 -9.95881 -9.94037 -9.91848 -9.91841 -9.91619 -9.91508 -9.91435 -9.91396 -9.90995 -9.90072 -9.89219 -9.88174 -9.88099 -9.87865 -9.87810 -0.99296 -0.97960 -0.91541 -0.83022 -0.78540 -0.72292 -0.70642 -0.69199 -0.68846 -0.68235 -0.64984 -0.62306 -0.60935 -0.57334 -0.55815 -0.55231 -0.52962 -0.51602 -0.50045 -0.48602 -0.47730 -0.46224 -0.43675 -0.42751 -0.42157 -0.41217 -0.40978 -0.40134 -0.39609 -0.38814 -0.38679 -0.38467 -0.38004 -0.37650 -0.37068 -0.35925 -0.35516 -0.34397 -0.33798 -0.32987 -0.32687 -0.31969 -0.31691 -0.31418 -0.31178 -0.29697 -0.28792 -0.28331 -0.28176 -0.27970 -0.27171 -0.25828 -0.25539 -0.24458 -0.23464 -0.21880 -0.20349 -0.15679 -0.07404 -0.04392 0.01461 0.03581 0.05897 0.08401 0.08690 0.09165 0.09711 0.10065 0.10842 0.11122 0.11326 0.11954 0.12511 0.13644 0.13778 0.14029 0.14123 0.14734 0.15288 0.15832 0.15954 0.16158 0.16531 0.16674 0.17037 0.17565 0.18030 0.18410 0.18719 0.19229 0.19446 0.19786 0.20601 0.20812 0.21157 0.21507 0.22296 0.22389 0.22473 0.22911 0.23892 0.24694 0.25057 0.25793 0.26217 0.26309 0.27517 0.28388 0.28593 0.28807 0.29322 0.29962 0.30523 0.31277 0.32206 0.32766 0.32955 0.33501 0.34312 0.34979 0.35514 0.36104 0.36636 0.37018 0.37447 0.37732 0.38384 0.38526 0.39190 0.39365 0.40075 0.40463 0.41832 0.42089 0.42430 0.42949 0.43812 0.44580 0.45263 0.45540 0.46635 0.47195 0.47909 0.48514 0.49728 0.50314 0.51061 0.53224 0.54273 0.54677 0.56068 0.56369 0.58242 0.60120 0.61941 0.62985 0.64067 0.65562 0.68673 0.70902 0.72365 0.73510 0.76263 0.77491 0.78625 0.79714 0.83770 0.84638 0.85358 0.86165 0.86561 0.87471 0.90758 0.91046 0.91813 0.93732 0.93973 0.95511 0.97541 0.97928 0.98254 0.99863 1.01890 1.02686 1.03839 1.04207 1.05524 1.05998 1.06476 1.06834 1.08957 1.09178 1.10458 1.11096 1.13115 1.14981 1.16235 1.17213 1.18125 1.18488 1.19773 1.21698 1.22780 1.23940 1.26158 1.29073 1.30285 1.31585 1.33420 1.36000 1.41805 1.42989 1.47248 1.48161 1.59592 1.71357 1.76943 1.78495 22.26932 22.47908 22.48334 22.50422 22.52553 22.56571 22.57669 22.58984 22.59731 22.63139 22.65852 22.66457 22.67538 22.68895 22.69605 22.71673 22.77599 31.57202 41.53368 41.54588 41.57379 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 45 46 O O O N C C C 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 -0.286555 -0.271718 -0.259490 -0.120404 0.042480 -0.412208 -0.395000 -0.415441 -0.391731 -0.338903 -0.767108 -0.463946 -0.281646 0.188289 0.218283 -0.351940 -0.316632 -0.345651 -0.342215 0.333384 -0.537609 0.168113 0.185641 0.200206 0.171044 0.254147 0.188637 0.212108 0.206202 0.193985 0.216742 0.187030 0.215496 0.218037 0.225092 0.247668 0.218523 0.257345 0.213642 0.267432 0.272350 0.244313 0.253511 0.225037 0.225420 0.248040 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 18 19 20 21 O O O N C C C C C C C C C C C C C C C C C -0.286555 -0.271718 -0.259490 -0.120404 0.210594 -0.026361 0.030191 -0.014696 0.008456 0.064869 -0.108485 0.002246 0.189342 0.188289 0.218283 -0.084508 -0.044282 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