Gaussian 09 GINC-KIMIK2033 CBGUSER 000210747 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.17329999999987 0 1 AuxInfo=1/0/N:16,9,7,8,17,15,5,6,13,14,10,11,18,12,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3/rA:42ONNCCCCCCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s1s4;s3s10;s3s11;s12;s3;s15;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14524.inp" -scrdir="/scratch/" chk=000210747.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 000210747 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 16 14 14 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 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 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 13 13 14 14 15 15 16 16 16 17 17 18 12 18 4 10 11 13 14 16 5 6 12 7 19 20 8 21 22 9 23 24 9 25 26 27 28 13 29 30 14 31 32 15 33 34 35 36 17 37 38 39 40 18 41 42 1.4067 1.4002 1.5043 1.5012 1.502 1.5006 1.5005 1.4937 1.5546 1.556 1.5178 1.5321 1.108 1.1076 1.5335 1.1073 1.1072 1.5345 1.1096 1.1049 1.5343 1.1049 1.11 1.1061 1.1055 1.5412 1.1144 1.1118 1.5414 1.1117 1.1134 1.3716 1.1117 1.1107 1.1106 1.1116 1.4439 1.0715 1.0997 1.1018 1.1018 1.3684 1.0722 1.0655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 12 4 4 10 13 13 14 2 2 2 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 2 2 2 13 13 29 2 2 2 14 14 31 1 1 4 3 3 3 10 10 33 3 3 3 11 11 35 12 12 17 3 3 3 38 38 39 15 15 18 1 1 17 1 2 2 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 10 11 11 14 16 16 5 6 12 6 12 12 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 4 15 15 10 33 34 33 34 34 11 35 36 35 36 36 17 37 37 38 39 40 39 40 40 18 41 41 17 42 42 105.9758 113.2844 112.9471 108.476 109.5775 110.3492 110.3611 110.7882 109.8274 111.375 108.439 108.2003 108.1176 112.0554 110.1988 108.5137 110.2137 109.9759 105.6716 111.7412 108.7369 110.4596 109.8048 109.6115 106.3363 111.1584 109.369 109.8751 109.4226 110.2915 106.6129 111.323 109.8328 109.2298 110.2819 109.4026 106.6518 110.3265 110.1035 110.019 110.1304 110.0009 106.1808 109.2717 112.3106 108.9698 110.0635 109.1632 106.9922 109.0381 108.9733 112.4725 109.2422 109.6802 107.3787 114.7015 109.8168 135.4612 109.6579 112.8863 108.0438 109.5851 109.1196 107.455 109.3351 108.117 112.9579 109.2079 109.6626 107.4775 107.0717 128.1096 124.8185 115.111 108.9071 108.8974 108.3754 108.3632 106.8809 106.7667 125.0674 128.1659 110.3689 113.0728 136.5583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 12 12 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 14 14 14 16 16 16 13 13 13 16 16 16 13 13 13 14 14 14 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 2 2 5 5 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 1 1 4 4 12 12 37 37 15 15 41 41 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 12 12 18 18 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 4 15 17 42 5 6 12 5 6 12 13 29 30 13 29 30 14 31 32 14 31 32 10 33 34 10 33 34 11 35 36 11 35 36 38 39 40 38 39 40 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 1 15 1 15 1 15 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 17 37 17 37 18 41 18 41 1 42 1 42 -178.7141 -0.1059 0.027 179.9455 56.1287 175.8986 -64.3589 179.9673 -60.2627 59.4798 -172.2662 65.3012 -53.0634 61.484 -60.9486 -179.3133 171.5616 52.3984 -66.5497 -61.9929 178.8439 59.8958 59.065 -63.4257 177.8925 -179.2151 58.2942 -60.3876 -59.516 -178.3092 62.8893 178.7712 59.9779 -58.8235 -60.6381 177.4559 61.2446 60.617 -61.2889 -177.5003 64.6493 -58.4636 -173.7238 -55.9488 -179.0617 65.678 -172.9932 63.8938 -51.3664 -65.3312 173.3068 56.9755 55.8612 -65.5008 178.1679 172.9587 51.5967 -64.7346 78.4963 -99.6367 -43.5015 138.3655 -160.753 21.114 57.2597 -63.6726 179.6262 -179.6358 59.4319 -57.2693 -63.5244 175.5433 58.8421 -57.3711 -179.8074 63.5495 63.3707 -59.0655 -175.7087 179.8376 57.4014 -59.2417 -56.1505 65.6127 -177.6956 64.7503 -173.4864 -56.7948 -178.2757 -56.5124 60.1792 56.3448 -65.4025 177.9007 178.5217 56.7744 -59.9224 -64.4746 173.7781 57.0813 -60.2137 64.2183 -178.3749 63.5551 -172.0129 -54.6062 -179.2966 -54.8646 62.5422 61.1853 179.2987 -63.1713 -179.819 -61.7057 55.8244 -62.3783 55.7351 173.2652 0.1404 179.9654 178.3375 -1.8375 -0.1208 179.9662 -179.953 0.1339 0.0567 -179.8341 179.9662 0.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61176 LenC2= 11412 LenP2D= 37156. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.11D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00452 0.00463 0.00497 0.00515 0.00528 0.00588 0.00709 0.00748 0.00823 0.01047 0.01489 0.01843 0.01865 0.01881 0.02011 0.02098 0.02172 0.02333 0.02530 0.02770 0.03825 0.03870 0.03998 0.04205 0.04423 0.04681 0.04776 0.04799 0.05013 0.05304 0.05352 0.05523 0.05613 0.05700 0.05971 0.06040 0.06064 0.06546 0.06839 0.07219 0.07770 0.07993 0.08043 0.08074 0.08082 0.08146 0.08238 0.08345 0.08745 0.08853 0.08888 0.08895 0.08960 0.09179 0.09775 0.12016 0.12103 0.12600 0.13805 0.14284 0.14490 0.15526 0.15770 0.15999 0.16000 0.16006 0.16024 0.16114 0.16531 0.17624 0.20240 0.20825 0.22254 0.24345 0.24668 0.25738 0.25988 0.26709 0.27277 0.27380 0.27985 0.28251 0.28724 0.28776 0.29192 0.30251 0.31098 0.31326 0.32112 0.32202 0.32283 0.32326 0.32403 0.32427 0.32518 0.32536 0.32600 0.32639 0.32726 0.32821 0.32858 0.32891 0.32979 0.33035 0.33124 0.33146 0.33207 0.33450 0.33484 0.33662 0.34611 0.35829 0.36992 0.37340 0.38054 0.38655 0.42000 0.43828 0.48073 0.51174 RFO step: Lambda=-5.99632136D-07. 1 2 0.00122053 0.00000089 0.00000059 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.68574 2.66013 2.86516 2.81212 2.81003 2.79722 2.79627 2.78580 2.95512 2.95500 2.87522 2.91982 2.08541 2.09439 2.91940 2.09374 2.08903 2.92461 2.09117 2.09334 2.92411 2.09329 2.09063 2.09834 2.09251 2.90772 2.10546 2.08246 2.90794 2.08428 2.10899 2.62379 2.11995 2.09149 2.09171 2.12008 2.73899 2.05630 2.11766 2.08835 2.08824 2.61221 2.05682 2.05292 1.86960 2.02727 2.01077 1.90502 1.92194 1.96519 1.96441 1.92275 1.91164 1.95088 1.85744 1.91791 1.90073 1.95716 1.93614 1.86608 1.94282 1.90965 1.84688 1.95341 1.87182 1.94365 1.91249 1.92499 1.85385 1.94051 1.90954 1.91021 1.90517 1.92216 1.87503 1.93959 1.91165 1.90280 1.92307 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1.86515 1.92058 1.95356 1.91370 1.90097 1.89091 1.88273 1.92471 1.91459 1.95132 1.88767 1.89989 1.88411 2.04197 1.89203 2.34725 1.93348 1.94442 1.89692 1.89750 1.90552 1.88508 1.93313 1.89742 1.94481 1.90659 1.89620 1.88479 1.88300 2.19734 2.20278 1.97868 1.91483 1.91431 1.88423 1.88405 1.88520 1.86410 2.21558 2.20350 1.91630 2.01978 2.34710 -3.08875 -0.00436 0.00159 -3.13766 0.93404 2.97134 -1.20375 -3.09034 -1.05304 1.05505 -2.94319 1.22365 -0.86501 1.03108 -1.08527 3.10926 2.93650 0.85922 -1.23034 -1.02919 -3.10647 1.08716 0.99763 -1.11704 3.09116 -3.07711 1.09141 -0.98358 -0.99304 -3.08799 1.12000 3.08128 0.98633 -1.08886 -1.09450 3.08083 1.01275 1.09095 -1.01690 -3.08498 1.03959 -1.14463 3.13271 -1.03191 3.06705 1.06121 -3.08651 1.01245 -0.99339 -1.04309 -3.14106 1.12078 1.03572 -1.06225 -3.08359 3.10177 1.00380 -1.01755 1.34324 -1.72225 -0.79774 2.41997 -2.82504 0.39266 1.00803 -1.09776 3.13552 -3.09457 1.08283 -0.96708 -1.05949 3.11791 1.06800 -1.01738 3.13670 1.08476 1.05663 -1.07248 -3.12442 3.09159 0.96248 -1.08946 -0.93118 1.17059 -3.06900 1.17694 -3.00448 -0.96088 -3.05165 -0.94988 1.09371 0.93645 -1.16537 3.07481 3.05882 0.95700 -1.08601 -1.16351 3.01785 0.97484 -1.02448 1.11767 -3.11286 1.12304 -3.01800 -0.96534 -3.11654 -0.97439 1.07827 1.01824 3.10770 -1.12330 3.11185 -1.08188 0.97030 -1.12845 0.96101 3.01319 0.00537 3.13567 3.07550 -0.07739 -0.00436 3.13610 -3.13461 0.00585 0.00165 3.14030 -3.13882 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000029 0.006069 0.001221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.173593e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 2 3 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 13 13 14 14 15 15 16 16 16 17 17 18 12 18 4 10 11 13 14 16 5 6 12 7 19 20 8 21 22 9 23 24 9 25 26 27 28 13 29 30 14 31 32 15 33 34 35 36 17 37 38 39 40 18 41 42 1.4212 1.4077 1.5162 1.4881 1.487 1.4802 1.4797 1.4742 1.5638 1.5637 1.5215 1.5451 1.1036 1.1083 1.5449 1.108 1.1055 1.5476 1.1066 1.1077 1.5474 1.1077 1.1063 1.1104 1.1073 1.5387 1.1142 1.102 1.5388 1.103 1.116 1.3884 1.1218 1.1068 1.1069 1.1219 1.4494 1.0881 1.1206 1.1051 1.105 1.3823 1.0884 1.0864 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 12 4 4 10 13 13 14 2 2 2 5 5 6 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 9 9 25 7 7 7 8 8 27 2 2 2 13 13 29 2 2 2 14 14 31 1 1 4 3 3 3 10 10 33 3 3 3 11 11 35 12 12 17 3 3 3 38 38 39 15 15 18 1 1 17 1 2 2 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 10 11 11 14 16 16 5 6 12 6 12 12 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 9 25 26 25 26 26 8 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 4 15 15 10 33 34 33 34 34 11 35 36 35 36 36 17 37 37 38 39 40 39 40 40 18 41 41 17 42 42 107.1201 116.1543 115.2086 109.1498 110.1193 112.5973 112.5521 110.1654 109.5291 111.7773 106.4238 109.8879 108.9039 112.1369 110.9324 106.9186 111.3153 109.4152 105.8185 111.9223 107.2475 111.3628 109.5773 110.2938 106.2178 111.1832 109.4085 109.4471 109.1584 110.1316 107.4313 111.1304 109.5296 109.0225 110.1841 109.2211 107.6777 111.1412 109.1533 110.2354 109.1474 110.1812 106.875 110.0258 111.9366 109.6225 108.9274 108.3579 107.8801 110.2637 109.6708 111.8088 108.1758 108.8668 107.9568 117.0208 108.3913 134.4845 110.7866 111.3961 108.6827 108.7171 109.1828 108.0114 110.7655 108.713 111.416 109.2407 108.6484 107.9947 107.8959 125.8878 126.2139 113.3584 109.7131 109.6827 107.9577 107.948 108.0256 106.8092 126.9505 126.2401 109.7833 115.7346 134.482 -DE/DX = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 18 18 12 12 10 10 10 11 11 11 4 4 4 11 11 11 4 4 4 10 10 10 14 14 14 16 16 16 13 13 13 16 16 16 13 13 13 14 14 14 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 2 2 5 5 6 6 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 2 2 2 31 31 31 32 32 32 1 1 4 4 12 12 37 37 15 15 41 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 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 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 12 12 18 18 4 4 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 4 15 17 42 5 6 12 5 6 12 13 29 30 13 29 30 14 31 32 14 31 32 10 33 34 10 33 34 11 35 36 11 35 36 38 39 40 38 39 40 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 1 15 1 15 1 15 9 23 24 9 23 24 9 23 24 9 25 26 9 25 26 9 25 26 8 27 28 8 27 28 8 27 28 7 27 28 7 27 28 7 27 28 3 33 34 3 33 34 3 33 34 3 35 36 3 35 36 3 35 36 17 37 17 37 18 41 18 41 1 42 1 -176.976 -0.1383 0.079 -179.822 53.4503 170.1841 -69.0269 -177.1225 -60.3888 60.4003 -168.6242 70.1118 -49.5571 59.0907 -62.1734 178.1578 168.2343 49.2154 -70.4999 -58.9849 -178.0038 62.2809 57.155 -64.0014 177.1133 -176.3409 62.5027 -56.3826 -56.8935 -176.9293 64.1747 176.577 56.5412 -62.3548 -62.6942 176.5425 58.035 62.4945 -58.2688 -176.7764 59.636 -65.5173 179.5593 -59.0177 175.829 60.9056 -176.781 58.0658 -56.8577 -59.8218 -180.0303 64.1557 59.2485 -60.9599 -176.7739 177.661 57.4525 -58.3615 76.9779 -98.8144 -45.6577 138.55 -161.87 22.3378 57.7092 -62.9351 179.5987 -177.3485 62.0072 -55.459 -60.7475 178.6082 61.1419 -58.2727 179.7507 62.1634 60.5661 -61.4105 -178.9977 177.1531 55.1765 -62.4108 -53.3885 67.048 -175.8521 67.4031 -172.1604 -55.0605 -174.8791 -54.4425 62.6574 53.7067 -66.7334 176.2016 175.3018 54.8618 -62.2032 -66.612 172.9479 55.8829 -58.6966 64.0288 -178.3555 64.3509 -172.9236 -55.308 -178.5345 -55.809 61.8067 58.3432 178.0632 -64.3477 178.269 -62.011 55.5782 -64.659 55.061 172.6502 0.1436 179.6112 176.1938 -4.3386 -0.0945 179.7643 -179.5599 0.2988 0.008 179.883 -179.852 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:16,9,7,8,17,15,5,6,13,14,10,11,18,12,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3/rA:42ONNCCCCCCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s1s4;s3s10;s3s11;s12;s3;s15;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.150331 0.000000 5.011148 2.911092 0.000000 2.463083 1.504304 4.349385 0.000000 2.791143 2.517894 5.239293 1.554619 0.000000 3.754229 2.504397 5.233126 1.556016 2.523543 0.000000 4.292972 3.062724 5.621915 2.559907 1.532144 2.953550 0.000000 4.970985 3.047707 5.613008 2.557475 2.947622 1.533532 2.518831 0.000000 5.136282 3.660072 6.320026 3.003561 2.529699 2.533183 1.534499 1.534316 0.000000 3.004716 1.501247 2.486525 2.510396 2.966443 3.868365 3.631548 4.394887 4.668614 0.000000 3.829125 1.501952 2.481774 2.506109 3.876087 2.983175 4.441256 3.685882 4.722053 2.436950 0.000000 1.406665 2.496182 4.790948 1.517784 2.488872 2.488710 3.865306 3.863678 4.336308 3.039709 2.985121 0.000000 4.479234 2.481171 1.500552 3.846219 4.320643 4.972415 4.613864 5.224897 5.580143 1.541173 2.889055 4.476949 0.000000 5.076243 2.478367 1.500518 3.840589 4.988725 4.310098 5.270725 4.631237 5.615669 2.890513 1.541440 4.441686 2.451970 0.000000 2.273333 3.550061 5.510490 2.674414 3.757181 3.055199 5.075748 4.580621 5.280510 4.189800 3.524118 1.371567 5.501231 5.013433 0.000000 6.468521 4.285965 1.493694 5.768018 6.572082 6.557145 6.760736 6.743047 7.434666 3.817869 3.814865 6.283171 2.457968 2.458117 6.977652 0.000000 2.273041 4.545907 6.127369 3.775549 4.584303 4.427318 6.048496 5.930256 6.464981 4.780370 4.550955 2.264684 6.090336 5.916977 1.443896 7.569451 0.000000 1.400175 4.326936 5.835996 3.648513 4.110386 4.702641 5.633027 6.077380 6.355542 4.175963 4.663792 2.241289 5.532838 5.917900 2.257707 7.266163 1.368380 0.000000 2.509713 2.763274 5.065026 2.198650 1.108019 3.497377 2.179065 3.964252 3.492882 2.603326 4.171978 2.766750 3.966980 5.138435 4.108810 6.363834 4.645608 3.865250 0.000000 2.897331 3.460104 6.230376 2.176523 1.107638 2.785276 2.175739 3.353018 2.806534 3.942096 4.672290 2.637683 5.368418 5.924946 3.688130 7.607092 4.412673 4.007991 1.765674 0.000000 3.859798 3.451888 6.226974 2.180404 2.787192 1.107283 3.356847 2.174501 2.806701 4.678307 3.945072 2.642559 5.920652 5.352163 2.954437 7.595321 4.250536 4.633300 3.797687 2.590266 0.000000 4.155660 2.738096 5.048980 2.202617 3.498210 1.107210 3.965465 2.171964 3.489816 4.173081 2.608370 2.777040 5.113795 3.929743 2.950853 6.330323 4.389385 4.907271 4.362055 3.799281 1.772476 0.000000 4.620575 2.741074 4.895550 2.829115 2.169437 3.365961 1.109637 2.795897 2.172191 3.161665 4.106131 4.233162 3.832066 4.637693 5.491492 5.895823 6.470898 6.007890 2.506389 3.089377 4.041259 4.202398 0.000000 4.852868 4.053655 6.470913 3.515414 2.172436 3.958305 1.104949 3.482925 2.179820 4.367839 5.485765 4.655080 5.314106 6.262962 5.883285 7.552556 6.721313 6.169691 2.497913 2.504149 4.182579 5.011584 1.775752 0.000000 5.863189 4.034203 6.456627 3.513920 3.953956 2.173060 3.482871 1.104876 2.179482 5.441799 4.420133 4.655186 6.210086 5.322090 5.140287 7.523723 6.540683 6.859272 5.010842 4.181154 2.503393 2.489676 3.803859 4.331277 0.000000 5.274606 2.718592 4.880768 2.822409 3.356038 2.169115 2.793364 1.109987 2.172034 4.039212 3.234321 4.227426 4.569864 3.861050 5.015749 5.871223 6.352401 6.437371 4.198846 4.034327 3.087668 2.494881 2.611643 3.803036 1.776424 0.000000 5.292958 4.416039 7.215490 3.434965 2.825687 2.828095 2.178291 2.178475 1.106107 5.407614 5.447176 4.511980 6.477504 6.502216 5.319502 8.406671 6.443523 6.393804 3.825035 2.650859 2.650210 3.824333 3.090182 2.499063 2.500772 3.090611 0.000000 6.169475 4.411220 6.821852 4.001447 3.488192 3.491020 2.176760 2.176367 1.105503 5.363140 5.430251 5.397766 6.057713 6.106433 6.350906 7.781734 7.554800 7.424121 4.332379 3.818190 3.817202 4.326375 2.488119 2.520832 2.518549 2.489363 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0.27257 0.51547 0.29359 0.51658 0.28527 0.51015 0.26445 0.51496 0.28600 0.51560 0.29440 0.51041 0.27237 0.51237 0.29898 0.51392 0.28210 0.51405 0.28308 0.51218 0.29793 0.51993 0.21634 0.51596 0.28809 0.51456 0.26139 0.51448 0.26102 0.51799 0.22418 0.52101 0.21613 0.0142 -0.2155 -0.6268 0.6630 -107.5585 -108.2266 -104.4844 3.9077 -1.6871 -0.0465 -0.8020 -1.4701 2.2721 3.9077 -1.6871 -0.0465 -13.2573 51.6214 0.2048 24.6840 -2.7562 -0.9064 3.1573 16.0040 5.4234 -2.9569 -3174.3707 -2120.9651 -829.4634 -45.4017 15.7446 47.5303 24.4263 10.6289 6.6650 -925.4963 -654.2785 -488.7737 -4.2360 1.3007 -5.8150 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:16,9,7,8,17,15,5,6,13,14,10,11,18,12,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3/rA:42ONNCCCCCCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s1s4;s3s10;s3s11;s12;s3;s15;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.198937 0.000000 5.175672 2.912518 0.000000 2.509915 1.516175 4.390765 0.000000 2.906586 2.525648 5.248231 1.563784 0.000000 3.807995 2.515770 5.246344 1.563719 2.504678 0.000000 4.401826 3.022663 5.472700 2.579478 1.545100 2.964189 0.000000 5.052111 3.007541 5.462945 2.575988 2.962359 1.544882 2.552835 0.000000 5.269189 3.604461 6.121980 3.033610 2.551602 2.550400 1.547636 1.547372 0.000000 3.168806 1.488108 2.485007 2.549961 2.992370 3.885597 3.531033 4.321677 4.562286 0.000000 3.888223 1.487001 2.484376 2.535835 3.890795 3.027122 4.388857 3.622042 4.649700 2.424339 0.000000 1.421230 2.515043 4.922148 1.521500 2.525701 2.510342 3.908850 3.896593 4.406931 3.149357 3.048648 0.000000 4.649413 2.479974 1.480225 3.872984 4.320508 4.958259 4.449719 5.075189 5.372945 1.538697 2.870708 4.584806 0.000000 5.166918 2.482767 1.479722 3.866401 4.988566 4.321598 5.161768 4.498986 5.452397 2.873923 1.538813 4.516970 2.426412 0.000000 2.278784 3.568717 5.672329 2.683899 3.806083 3.076527 5.135370 4.608751 5.366526 4.314966 3.595022 1.388448 5.629976 5.098758 0.000000 6.615319 4.300795 1.474183 5.806602 6.580184 6.564574 6.610087 6.586117 7.217436 3.814688 3.813969 6.395739 2.457897 2.456831 7.114348 0.000000 2.282449 4.575232 6.325712 3.805050 4.678775 4.463597 6.147720 5.981090 6.591367 4.943650 4.612797 2.294640 6.268746 6.009966 1.449410 7.740297 0.000000 1.407678 4.373080 6.037336 3.697810 4.235686 4.760829 5.757337 6.159683 6.508214 4.356487 4.726357 2.275814 5.733035 6.018009 2.273850 7.443822 1.382321 0.000000 2.586470 2.833033 5.179297 2.212764 1.103553 3.486652 2.201084 3.997668 3.518625 2.723514 4.238719 2.770942 4.091005 5.226601 4.125738 6.486854 4.701716 3.948791 0.000000 3.085464 3.459948 6.268890 2.163905 1.108302 2.692396 2.180397 3.301691 2.795594 4.014419 4.686409 2.700235 5.400922 5.920648 3.758988 7.634793 4.567853 4.219963 1.764357 0.000000 3.920673 3.455594 6.269090 2.167992 2.697772 1.107961 3.304145 2.182046 2.795092 4.695360 4.029287 2.691057 5.906070 5.394374 3.054216 7.623194 4.359828 4.731630 3.695103 2.409706 0.000000 4.166744 2.817116 5.171792 2.219610 3.492071 1.105469 3.998686 2.189380 3.511175 4.259409 2.744755 2.761443 5.198489 4.053653 2.893054 6.452875 4.339343 4.898209 4.374134 3.697784 1.770253 0.000000 4.679201 2.685100 4.677406 2.841164 2.179044 3.395065 1.106597 2.848089 2.178033 2.985661 4.020820 4.244931 3.593870 4.496282 5.516079 5.691733 6.518125 6.072929 2.548222 3.093101 4.011869 4.274935 0.000000 4.975616 4.026585 6.332020 3.532869 2.180398 3.956482 1.107747 3.512813 2.191435 4.285177 5.443120 4.701311 5.164618 6.164229 5.949598 7.407856 6.839140 6.316425 2.507929 2.517686 4.102363 5.028817 1.784961 0.000000 5.939900 4.006854 6.314816 3.531034 3.958457 2.181252 3.513542 1.107722 2.191857 5.379937 4.375313 4.687703 6.066556 5.200685 5.166608 7.367484 6.586972 6.937665 5.030280 4.105835 2.522784 2.492442 3.862633 4.354123 0.000000 5.314669 2.652770 4.654750 2.824514 3.380498 2.173644 2.842092 1.106312 2.178402 3.920426 3.097969 4.219838 4.371951 3.657852 4.988459 5.654009 6.339532 6.463120 4.262033 3.999079 3.090380 2.530514 2.691278 3.859704 1.787524 0.000000 5.469938 4.387653 7.077591 3.479692 2.845967 2.841857 2.180784 2.180475 1.110396 5.352382 5.420488 4.620991 6.321902 6.384257 5.455613 8.239565 6.633315 6.607002 3.831270 2.638259 2.634502 3.823348 3.088931 2.484352 2.487439 3.089636 0.000000 6.289710 4.325296 6.519812 4.021507 3.512234 3.511009 2.192439 2.191512 1.107311 5.196095 5.305651 5.455284 5.757608 5.862221 6.424266 7.448656 7.667898 7.564005 4.366189 3.822191 3.820844 4.355361 2.487900 2.552133 2.548878 2.492815 1.781280 0.000000 2.640585 2.166706 2.765112 2.929478 3.501332 4.366103 4.372589 5.098725 5.416845 1.114163 2.721815 2.958014 2.172814 3.300186 3.967982 4.108177 4.302721 3.608079 3.064681 4.368767 5.065308 4.615548 3.986507 5.077412 6.124647 4.798383 6.091059 6.155707 0.000000 3.250860 2.128441 3.422898 2.734961 2.548218 4.128447 2.984814 4.429307 4.285832 1.101990 3.386579 3.441835 2.156398 3.863758 4.761876 4.606290 5.333308 4.563450 2.020155 3.578466 4.793097 4.743226 2.481403 3.516163 5.533858 4.167872 5.014641 4.887294 1.791556 0.000000 4.410645 2.128812 3.421542 2.714653 4.159586 2.588576 4.557994 3.150531 4.447634 3.388038 1.102953 3.283096 3.859929 2.154832 3.572489 4.603992 4.791463 5.169097 4.744404 4.799081 3.584805 1.998998 4.338106 5.659840 3.677719 2.701517 5.141974 5.088821 3.739458 4.231429 0.000000 3.503648 2.165589 2.766987 2.914724 4.328080 3.581635 5.122466 4.490540 5.493827 2.721359 1.116032 2.841902 3.300266 2.173513 3.122256 4.110332 3.894511 4.063604 4.521363 5.019814 4.420941 3.188554 4.847744 6.130876 5.218181 4.119991 6.152988 6.253043 2.542383 3.736700 1.794721 0.000000 5.323977 2.753621 2.158973 4.102132 4.349493 4.982637 4.080836 4.754535 4.914595 2.175759 3.309277 5.113063 1.121832 2.738952 6.229513 2.768084 7.024301 6.526556 4.253572 5.455978 5.955270 5.322716 3.069837 4.744512 5.711543 3.955409 5.943211 5.102727 3.093572 2.453019 4.106405 4.013217 0.000000 5.031038 3.433187 2.113189 4.699808 4.960271 5.923347 5.138325 6.082969 6.231294 2.170638 3.861046 5.249223 1.106769 3.381223 6.313085 2.671584 6.753650 6.041655 4.504781 6.020926 6.808549 6.209040 4.281491 5.695259 7.104953 5.423357 7.147276 6.597880 2.464546 2.492691 4.899630 4.096246 1.803128 0.000000 5.838695 3.435346 2.113227 4.688537 5.947312 4.982431 6.185536 5.237239 6.349238 3.862652 2.171574 5.143662 3.381617 1.106884 5.471748 2.672054 6.329487 6.501580 6.214661 6.814025 6.025512 4.490910 5.566672 7.215498 5.792741 4.412265 7.241835 6.755650 4.093841 4.901831 2.492825 2.463958 3.752884 4.207422 0.000000 5.810301 2.759072 2.158831 4.098321 5.054075 4.310791 4.892910 4.095837 5.009321 3.316337 2.175007 5.051022 2.740591 1.121896 5.725842 2.765982 6.782034 6.795231 5.417173 6.003610 5.418520 4.137036 4.146151 5.878342 4.721816 3.095059 6.016259 5.230085 4.016159 4.115722 2.448160 3.093953 2.574902 3.753079 1.803083 0.000000 3.331379 3.948143 6.026950 3.100061 4.351185 2.946751 5.498557 4.447211 5.427324 4.951751 3.720973 2.209786 6.147685 5.207201 1.088146 7.417637 2.269017 3.324970 4.876108 4.259711 2.883071 2.447457 5.896813 6.382867 4.791139 4.860384 5.479132 6.442458 4.739899 5.478306 3.377507 3.353884 6.659278 6.943814 5.446758 5.748111 0.000000 7.227601 4.580634 2.176918 6.089939 6.745961 6.701837 6.515876 6.461119 7.020460 4.232022 4.228935 6.903079 2.796880 2.794188 7.700927 1.120618 8.463771 8.180362 6.738735 7.822586 7.786980 6.652553 5.520111 7.275014 7.186461 5.445705 8.094395 7.086575 4.764814 4.887284 4.880931 4.764952 2.638596 3.104881 3.103533 2.634284 7.941255 0.000000 7.137317 4.906175 2.119793 6.373069 7.324569 7.007263 7.432277 7.105441 7.912103 4.600960 4.103488 6.838177 3.409378 2.698884 7.369441 1.105107 7.972404 7.822452 7.297261 8.335503 8.070224 6.725485 6.568683 8.298662 7.791317 6.166841 8.913649 8.168776 4.760855 5.501759 4.764363 4.260215 3.783657 3.668170 2.437643 3.114802 7.571216 1.800190 0.000000 6.870441 4.904171 2.119366 6.375238 7.003622 7.310270 7.083025 7.384222 7.869941 4.101370 4.600222 6.871372 2.697706 3.408261 7.649484 1.105049 8.118858 7.664030 6.740975 8.070233 8.329105 7.281899 6.143421 7.777702 8.237984 6.498446 8.879002 8.111367 4.256870 4.762909 5.499949 4.764227 3.114417 2.434852 3.669298 3.780890 8.074470 1.800032 1.788344 0.000000 3.333450 5.575326 7.148879 4.835330 5.739177 5.339177 7.200150 6.878315 7.562614 5.957376 5.444887 3.347161 7.219161 6.800496 2.276421 8.517524 1.088423 2.207797 5.776780 5.558583 5.164725 5.081865 7.587508 7.890142 7.389161 7.252970 7.549660 8.642318 5.258937 6.393549 5.542145 4.636021 8.013875 7.682973 6.986050 7.617218 2.746582 9.291486 8.646737 8.894535 0.000000 2.118901 5.171796 6.573630 4.600100 4.929315 5.769031 6.440683 7.114433 7.338178 4.887172 5.580947 3.277285 6.196946 6.756449 3.353199 7.914271 2.279347 1.086359 4.435908 4.912073 5.727972 5.961076 6.723789 6.881469 7.936798 7.393004 7.429330 8.374161 4.025686 4.987602 6.130709 4.877627 7.046140 6.323382 7.246460 7.573928 4.387690 8.703762 8.318958 7.992708 2.788855 0.000000 0.4917874 0.3551602 0.2599345 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= 224 224 224 224 225 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61176 LenC2= 11393 LenP2D= 37086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.17D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -769.289848009777 -769.373621163800 -0.083773154024 -769.588016076708 -0.214394912908 -769.581104352465 0.006911724244 -769.619150688214 -0.038046335750 -769.620634969070 -0.001484280856 -769.620698312023 -0.000063342953 -769.620713428834 -0.000015116811 -769.620770889137 -0.000057460303 -769.620770416272 0.000000472865 -769.620771602401 -0.000001186129 -769.620771741364 -0.000000138963 -769.620771766633 -0.000000025269 -769.620771768138 -0.000000001505 -769.620771768309 -0.000000000171 -769.620771768346 -0.000000000036 -769.620771768 16 7.659706085373e+02 -4.687381058418e+03 1.703347667962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.57280051e-03 -8.47786799e-02 -2.46600817e-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 8 7 7 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 0.001949318 0.003885477 -0.001720158 -0.005030645 0.008558751 0.000064354 -0.005187682 -0.017449420 0.000482578 0.010029049 0.005716831 -0.004802303 -0.001065265 0.000900431 0.006123161 -0.000349466 0.000103435 -0.002892569 -0.002640786 -0.003509466 0.005318945 -0.003632563 -0.004173727 -0.005451985 -0.001214234 -0.007003643 0.000614643 -0.001902777 -0.007515606 0.002752537 -0.001500379 -0.009987651 -0.000741552 -0.004342079 -0.019817526 0.005176552 0.001496647 0.012785952 -0.001604272 0.001266283 0.013376114 0.000614196 0.001103180 0.008915043 0.001953054 0.005427020 0.016952977 -0.000634938 0.000178264 -0.002765514 -0.005730542 -0.001510542 -0.000482833 0.007050587 0.003919482 -0.000631263 -0.002799622 -0.000178702 -0.000153041 -0.001809720 -0.000010922 0.000210409 0.001732774 0.003262170 0.000203820 0.000738736 0.001122926 0.000250582 -0.001131648 0.001339899 -0.000025193 0.001697756 0.001290777 -0.000384759 -0.001850803 0.001475307 0.000603044 0.001027744 0.002395134 0.001883045 -0.000156065 -0.000435598 -0.001555761 -0.000040142 -0.002224934 -0.001708324 -0.001613181 -0.005209046 0.001203981 -0.004650469 -0.005027368 0.001437164 0.004381471 -0.000835619 0.000456480 0.001766710 -0.000300134 -0.004211433 -0.002457637 0.000667174 -0.000322209 -0.001987376 0.000532082 -0.000024023 0.001945891 0.000078481 -0.003976406 0.002618416 0.001105781 -0.005476482 -0.010665861 0.000765707 -0.010939990 0.000336584 -0.000863451 0.000013738 -0.002614055 -0.000702339 0.000156809 0.002599409 0.003317719 0.011021625 -0.003190176 0.001442134 0.013478560 0.009548976 0.019817526 0.005040211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -769.627810991018 -769.627865868017 -0.000054876999 -769.627864741861 0.000001126156 -769.627866558984 -0.000001817124 -769.627926886908 -0.000060327924 -769.627927544601 -0.000000657693 -769.627927522875 0.000000021726 -769.627927565362 -0.000000042487 -769.627927567183 -0.000000001821 -769.627927567567 -0.000000000385 -769.627927567598 -0.000000000031 -769.627927567591 0.000000000008 -769.627927568 12 7.656662567698e+02 -4.672564166927e+03 1.696098813538e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 -18.817717 -13.982769 -13.980435 -9.944502 -9.944393 -9.943047 -9.909829 -9.908598 -9.907044 -9.904485 -9.904290 -9.902557 -9.897832 -9.889476 -9.885189 -9.881803 -9.881169 -9.880368 -1.003194 -0.849588 -0.815673 -0.741391 -0.720553 -0.692363 -0.682030 -0.660549 -0.649264 -0.629046 -0.570139 -0.569505 -0.545268 -0.540238 -0.521689 -0.495714 -0.492968 -0.476836 -0.461357 -0.434499 -0.413484 -0.407015 -0.406309 -0.402608 -0.393719 -0.389348 -0.374353 -0.370807 -0.367250 -0.363828 -0.355175 -0.345566 -0.337471 -0.327726 -0.324295 -0.322788 -0.320915 -0.313294 -0.307499 -0.296412 -0.287799 -0.284144 -0.283485 -0.267620 -0.261553 -0.249045 -0.240213 -0.197729 -0.158499 -0.155055 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1.039564 1.043739 1.059599 1.077434 1.093587 1.111684 1.119323 1.131201 1.152030 1.155832 1.158990 1.170308 1.181366 1.184922 1.198061 1.233473 1.241617 1.243071 1.260303 1.265506 1.286835 1.314516 1.355080 1.399757 1.410093 1.451557 1.486944 1.541596 1.555094 1.627259 1.826383 22.391972 22.461857 22.524859 22.548458 22.590489 22.593401 22.610693 22.629598 22.645314 22.658460 22.695163 22.700303 22.710845 22.728774 22.742141 31.539681 31.595194 41.549476 29.115555 22.048680 22.049466 15.954884 15.956483 15.959467 15.957631 15.957597 15.956870 15.956844 15.957631 15.955596 15.954307 15.956686 15.956660 15.958647 15.957751 15.957876 2.483460 1.646926 1.757302 1.442616 1.769609 1.554853 1.433536 1.419550 1.654870 1.540109 1.434508 1.505214 1.477754 1.487274 1.590951 1.287216 1.487290 1.235525 1.212709 1.093745 1.294991 1.066784 1.208483 1.060404 1.378702 1.160977 1.339370 1.263305 1.123747 1.237272 1.309416 1.149562 1.285171 1.324184 1.210660 1.293548 1.170167 1.668758 1.733107 1.205535 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2.923218 2.862226 2.890612 2.722371 2.944852 2.823182 2.847217 2.959245 3.031910 2.825031 2.912901 2.939553 2.751219 2.750140 2.812684 2.781223 2.651755 2.694527 2.781100 2.684043 2.618443 2.707659 2.751384 2.757256 2.736731 2.779746 2.646846 2.724569 2.847445 3.064473 2.846355 2.880788 3.014247 2.922269 2.774602 3.132115 2.918374 4.043497 2.992738 4.262815 5.431323 57.404484 57.402970 57.398692 57.416313 57.404986 57.409020 57.406330 57.412571 57.388283 57.387416 57.370490 57.393376 57.390599 57.397341 57.385261 80.073227 80.070181 105.841970 7.656662567698D+02 PT2741.100S 2017-11-20T17:58:27.000+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 42 O N N 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 -0.257437 -0.168010 -0.068276 0.365021 -0.524312 -0.522183 -0.403648 -0.399337 -0.394402 -0.362622 -0.358239 0.357684 -0.405829 -0.402208 -0.432833 -0.625004 -0.298443 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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 -18.81772 -13.98277 -13.98044 -9.94450 -9.94439 -9.94305 -9.90983 -9.90860 -9.90704 -9.90448 -9.90429 -9.90256 -9.89783 -9.88948 -9.88519 -9.88180 -9.88117 -9.88037 -1.00319 -0.84959 -0.81567 -0.74139 -0.72055 -0.69236 -0.68203 -0.66055 -0.64926 -0.62905 -0.57014 -0.56950 -0.54527 -0.54024 -0.52169 -0.49571 -0.49297 -0.47684 -0.46136 -0.43450 -0.41348 -0.40701 -0.40631 -0.40261 -0.39372 -0.38935 -0.37435 -0.37081 -0.36725 -0.36383 -0.35517 -0.34557 -0.33747 -0.32773 -0.32430 -0.32279 -0.32092 -0.31329 -0.30750 -0.29641 -0.28780 -0.28414 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-0.41700 -1.13253 1.39458 -0.29416 2.73622 -1.08338 -0.88174 0.05832 0.06568 -0.11887 -0.12724 0.05886 1.22344 0.63285 -1.54660 0.66157 -0.25546 -0.07426 -0.82792 0.90094 -1.30885 -0.63120 -0.05255 -0.15778 -0.00555 0.00046 0.35917 -0.81685 -0.06263 -0.00606 -0.00713 -0.01964 0.00514 -0.00913 0.01550 -0.00527 -0.01025 0.00715 0.01235 -0.00857 0.00900 -0.06039 -0.01876 -0.00414 -0.01476 -0.06840 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13239 0.85925 0.95376 0.91202 1.20858 1.02708 1.18099 0.44266 0.19987 0.34331 1.15941 0.83081 0.82101 0.83410 0.88739 1.21092 0.90175 0.09216 0.40630 0.03261 1.15941 0.83090 0.83481 0.72992 0.89537 1.21579 0.89897 0.04561 0.40369 0.03858 1.17441 0.81380 0.72586 0.58361 0.78165 0.85895 0.90532 -0.11136 -0.07572 -0.02632 1.17428 0.81413 0.71997 0.66928 0.90241 0.87518 0.88361 0.24106 0.09303 0.15482 1.17429 0.81413 0.72020 0.66802 0.90623 0.87041 0.88275 0.23912 0.08859 0.15277 1.17428 0.81422 0.72162 0.63660 0.92030 0.85312 0.88497 0.18171 0.07113 0.13637 1.17428 0.81421 0.72139 0.63863 0.92114 0.85346 0.88361 0.18031 0.07663 0.12608 1.17431 0.81426 0.72352 0.62081 0.89864 0.89796 0.85375 0.19198 0.15981 0.06287 1.17429 0.81412 0.73010 0.64500 0.87031 0.92887 0.84373 0.05427 0.19537 0.10957 1.17430 0.81412 0.72986 0.64524 0.86815 0.92461 0.84939 0.05401 0.18685 0.11057 1.17449 0.81383 0.76594 0.40812 0.85182 0.89210 0.76724 0.21059 -0.13153 -0.08464 1.17434 0.81414 0.73081 0.63552 0.87177 0.91204 0.84498 0.07890 0.20998 0.12391 1.17434 0.81414 0.73078 0.63651 0.87381 0.91414 0.84074 0.08126 0.21080 0.11927 1.17431 0.81415 0.74390 0.55976 0.82395 0.88221 0.93808 0.25413 0.02134 0.20262 1.17430 0.81432 0.73527 0.68094 0.80192 0.92529 0.94790 0.09361 0.21369 0.22759 1.17436 0.81422 0.75201 0.49209 0.81515 0.91543 0.89711 0.26531 0.13235 0.02812 1.17445 0.81415 0.77103 0.45856 0.84593 0.75034 0.94830 0.22576 0.07502 0.12309 0.51606 0.25437 0.51295 0.27345 0.51286 0.27429 0.51819 0.28639 0.51292 0.26871 0.51480 0.29747 0.51483 0.29986 0.51180 0.26793 0.51406 0.29764 0.51555 0.28684 0.51076 0.27114 0.51852 0.27526 0.51857 0.28511 0.51007 0.27874 0.50894 0.31188 0.51537 0.28003 0.51537 0.28034 0.50891 0.31214 0.51317 0.23606 0.50870 0.30626 0.51323 0.26526 0.51320 0.26479 0.51123 0.23996 0.51115 0.23409 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 O N N 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 -0.259910 -0.176479 -0.053054 0.369812 -0.527773 -0.516502 -0.394322 -0.389747 -0.397911 -0.365631 -0.357085 0.332048 -0.396387 -0.395797 -0.414430 -0.614829 -0.286138 -0.186626 0.229570 0.213596 0.212847 0.195414 0.218367 0.187727 0.185309 0.220265 0.188298 0.197611 0.218106 0.206219 0.196312 0.211190 0.179180 0.204608 0.204293 0.178946 0.250771 0.185045 0.221511 0.222011 0.248808 0.254756 0.00000 -4.84902598e-03 -1.08619541e-01 -2.54488246e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0123 -0.2761 -0.6468 0.7034 -107.9313 -107.5696 -104.9050 3.3827 -1.6768 -0.2118 -1.1293 -0.7676 1.8969 3.3827 -1.6768 -0.2118 -15.6207 52.2224 0.1251 25.4902 -3.0666 -1.3366 1.9311 13.5815 6.0911 -2.3229 -3198.0943 -2162.7380 -828.9809 -134.4659 25.2955 -19.6810 44.6970 17.3185 19.0035 -936.4478 -653.6548 -503.1544 -1.5063 6.5595 -32.7341 0 -769.6279276 4.996E-9 5.726E-5 -0.8396168,-0.5707174,1.4103342,2.5149789,-1.2466653,-0.1574868 C01 [X(C15H24N2O1)] -0.004849 -0.1086195 -0.2544882 @ -0.000123743 0.000044759 0.000112347 0.000156258 0.000115664 -0.000010669 -0.000004104 -0.000088086 -0.000012445 -0.000202460 -0.000205585 0.000072544 0.000071307 0.000020780 -0.000021838 0.000070677 -0.000001782 0.000010461 0.000023990 0.000041992 -0.000072097 0.000033768 0.000038541 0.000071625 -0.000056307 -0.000026242 0.000013544 0.000026695 -0.000073454 0.000004097 0.000011133 -0.000053923 -0.000021223 0.000234449 0.000038967 -0.000012621 -0.000046840 0.000021742 -0.000037353 -0.000063672 0.000026188 0.000033470 -0.000214539 0.000030670 -0.000041149 0.000099619 -0.000009517 -0.000000661 0.000140132 -0.000034442 -0.000015267 -0.000086234 -0.000150736 -0.000017616 0.000043909 0.000011574 0.000011002 -0.000036406 -0.000004296 0.000007095 -0.000011378 -0.000006328 0.000017384 0.000027222 0.000021169 -0.000020260 -0.000024505 0.000021763 0.000020036 -0.000002315 0.000013275 0.000019455 -0.000005858 0.000003297 -0.000016609 -0.000012972 0.000004366 -0.000016557 0.000033942 -0.000001403 0.000007307 0.000017720 0.000001252 0.000010534 0.000001115 0.000051787 -0.000017014 -0.000068319 0.000024401 0.000010822 -0.000063142 0.000018419 -0.000012278 -0.000005160 0.000011616 0.000007327 0.000001900 0.000025297 -0.000005067 0.000004866 0.000004347 0.000015382 0.000002085 -0.000004073 -0.000011205 0.000010491 0.000011697 0.000000131 0.000010203 0.000004673 -0.000057230 0.000002737 0.000005594 -0.000000800 -0.000005160 0.000015630 -0.000010883 -0.000008488 0.000017232 0.000004138 0.000015905 -0.000004778 -0.000044366 0.000001481 0.000017952 0.000026505 224.17329999999987 AuxInfo=1/0/N:16,9,7,8,17,15,5,6,13,14,10,11,18,12,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3/rA:42ONNCCCCCCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s1s4;s3s10;s3s11;s12;s3;s15;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000210747 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:16,9,7,8,17,15,5,6,13,14,10,11,18,12,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3/rA:42ONNCCCCCCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s1s4;s3s10;s3s11;s12;s3;s15;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20496.inp" -scrdir="/scratch/" chk=000210747-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 000210747 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 16 14 14 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 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 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 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 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| 0.000481 0.000108 0.090339 0.020754 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.783312e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1441.1711793864 228 528 228 68 68 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 42 42 42 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 0 224.17329999999987 AuxInfo=1/0/N:16,9,7,8,17,15,5,6,13,14,10,11,18,12,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3/rA:42ONNCCCCCCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s1s4;s3s10;s3s11;s12;s3;s15;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.198937 0.000000 5.175672 2.912518 0.000000 2.509915 1.516175 4.390765 0.000000 2.906586 2.525648 5.248231 1.563784 0.000000 3.807995 2.515770 5.246344 1.563719 2.504678 0.000000 4.401826 3.022664 5.472701 2.579478 1.545100 2.964190 0.000000 5.052111 3.007541 5.462944 2.575988 2.962359 1.544882 2.552835 0.000000 5.269190 3.604462 6.121980 3.033610 2.551603 2.550400 1.547637 1.547372 0.000000 3.168806 1.488108 2.485006 2.549961 2.992370 3.885596 3.531034 4.321677 4.562286 0.000000 3.888223 1.487001 2.484377 2.535834 3.890794 3.027122 4.388857 3.622041 4.649700 2.424339 0.000000 1.421229 2.515042 4.922148 1.521500 2.525701 2.510342 3.908850 3.896592 4.406931 3.149356 3.048648 0.000000 4.649413 2.479974 1.480225 3.872984 4.320507 4.958259 4.449719 5.075189 5.372945 1.538697 2.870708 4.584805 0.000000 5.166918 2.482766 1.479722 3.866401 4.988565 4.321597 5.161768 4.498985 5.452397 2.873923 1.538814 4.516970 2.426412 0.000000 2.278784 3.568717 5.672329 2.683898 3.806082 3.076526 5.135369 4.608751 5.366526 4.314966 3.595021 1.388448 5.629976 5.098758 0.000000 6.615319 4.300795 1.474184 5.806602 6.580184 6.564574 6.610087 6.586116 7.217436 3.814688 3.813969 6.395739 2.457897 2.456831 7.114348 0.000000 2.282450 4.575233 6.325713 3.805051 4.678776 4.463598 6.147720 5.981090 6.591367 4.943651 4.612798 2.294641 6.268746 6.009967 1.449410 7.740298 0.000000 1.407678 4.373080 6.037336 3.697810 4.235686 4.760829 5.757338 6.159683 6.508214 4.356487 4.726357 2.275814 5.733035 6.018008 2.273850 7.443822 1.382322 0.000000 2.586470 2.833033 5.179298 2.212765 1.103552 3.486652 2.201085 3.997668 3.518625 2.723515 4.238719 2.770941 4.091005 5.226601 4.125737 6.486855 4.701716 3.948790 0.000000 3.085464 3.459948 6.268890 2.163905 1.108302 2.692397 2.180398 3.301691 2.795594 4.014419 4.686408 2.700234 5.400922 5.920648 3.758986 7.634793 4.567852 4.219963 1.764357 0.000000 3.920673 3.455594 6.269090 2.167992 2.697772 1.107961 3.304145 2.182046 2.795092 4.695360 4.029286 2.691057 5.906069 5.394373 3.054216 7.623194 4.359828 4.731631 3.695103 2.409706 0.000000 4.166744 2.817115 5.171792 2.219610 3.492071 1.105470 3.998687 2.189381 3.511176 4.259409 2.744754 2.761443 5.198489 4.053652 2.893054 6.452874 4.339343 4.898208 4.374134 3.697784 1.770254 0.000000 4.679201 2.685100 4.677406 2.841164 2.179043 3.395065 1.106597 2.848089 2.178033 2.985661 4.020819 4.244931 3.593870 4.496282 5.516078 5.691734 6.518125 6.072928 2.548222 3.093101 4.011869 4.274935 0.000000 4.975616 4.026585 6.332020 3.532869 2.180397 3.956482 1.107747 3.512813 2.191436 4.285177 5.443119 4.701310 5.164618 6.164228 5.949598 7.407856 6.839140 6.316425 2.507929 2.517686 4.102363 5.028818 1.784961 0.000000 5.939900 4.006854 6.314816 3.531034 3.958457 2.181252 3.513542 1.107723 2.191856 5.379937 4.375313 4.687703 6.066556 5.200685 5.166608 7.367484 6.586973 6.937665 5.030281 4.105835 2.522784 2.492442 3.862633 4.354124 0.000000 5.314669 2.652770 4.654750 2.824513 3.380498 2.173644 2.842093 1.106312 2.178402 3.920426 3.097968 4.219838 4.371951 3.657852 4.988459 5.654009 6.339532 6.463120 4.262033 3.999080 3.090380 2.530514 2.691278 3.859704 1.787524 0.000000 5.469938 4.387654 7.077592 3.479692 2.845967 2.841857 2.180785 2.180475 1.110396 5.352383 5.420488 4.620991 6.321902 6.384257 5.455612 8.239565 6.633315 6.607002 3.831270 2.638260 2.634502 3.823348 3.088932 2.484353 2.487438 3.089637 0.000000 6.289710 4.325296 6.519812 4.021506 3.512234 3.511008 2.192439 2.191511 1.107310 5.196095 5.305650 5.455283 5.757608 5.862220 6.424265 7.448656 7.667898 7.564005 4.366189 3.822192 3.820843 4.355361 2.487900 2.552133 2.548877 2.492815 1.781280 0.000000 2.640585 2.166706 2.765112 2.929477 3.501332 4.366102 4.372590 5.098725 5.416846 1.114163 2.721815 2.958013 2.172814 3.300186 3.967981 4.108178 4.302721 3.608078 3.064681 4.368767 5.065307 4.615547 3.986507 5.077412 6.124647 4.798383 6.091059 6.155706 0.000000 3.250860 2.128441 3.422898 2.734961 2.548218 4.128447 2.984814 4.429306 4.285832 1.101990 3.386579 3.441834 2.156398 3.863757 4.761876 4.606291 5.333309 4.563450 2.020155 3.578466 4.793096 4.743226 2.481402 3.516163 5.533857 4.167872 5.014641 4.887294 1.791556 0.000000 4.410644 2.128811 3.421543 2.714652 4.159585 2.588575 4.557994 3.150530 4.447634 3.388038 1.102952 3.283095 3.859928 2.154833 3.572488 4.603992 4.791463 5.169097 4.744403 4.799080 3.584804 1.998997 4.338106 5.659839 3.677719 2.701517 5.141974 5.088820 3.739457 4.231429 0.000000 3.503647 2.165589 2.766988 2.914724 4.328080 3.581635 5.122467 4.490540 5.493828 2.721358 1.116032 2.841902 3.300265 2.173513 3.122256 4.110333 3.894511 4.063604 4.521363 5.019814 4.420941 3.188554 4.847744 6.130876 5.218182 4.119991 6.152988 6.253043 2.542382 3.736700 1.794722 0.000000 5.323977 2.753621 2.158973 4.102132 4.349492 4.982637 4.080837 4.754534 4.914596 2.175759 3.309277 5.113062 1.121831 2.738951 6.229512 2.768084 7.024301 6.526556 4.253572 5.455978 5.955269 5.322716 3.069838 4.744512 5.711543 3.955409 5.943211 5.102727 3.093573 2.453019 4.106405 4.013216 0.000000 5.031039 3.433187 2.113189 4.699809 4.960272 5.923348 5.138326 6.082969 6.231294 2.170638 3.861047 5.249223 1.106769 3.381223 6.313085 2.671585 6.753651 6.041655 4.504782 6.020926 6.808549 6.209041 4.281492 5.695259 7.104954 5.423358 7.147277 6.597880 2.464547 2.492692 4.899631 4.096246 1.803128 0.000000 5.838695 3.435346 2.113227 4.688537 5.947311 4.982430 6.185537 5.237238 6.349238 3.862651 2.171574 5.143662 3.381617 1.106885 5.471747 2.672054 6.329488 6.501579 6.214661 6.814025 6.025511 4.490910 5.566672 7.215497 5.792741 4.412265 7.241835 6.755649 4.093841 4.901831 2.492825 2.463957 3.752884 4.207422 0.000000 5.810301 2.759071 2.158832 4.098321 5.054075 4.310790 4.892910 4.095836 5.009320 3.316337 2.175008 5.051021 2.740591 1.121896 5.725841 2.765982 6.782035 6.795231 5.417173 6.003610 5.418520 4.137035 4.146151 5.878341 4.721816 3.095058 6.016259 5.230084 4.016159 4.115721 2.448160 3.093954 2.574901 3.753080 1.803083 0.000000 3.331378 3.948143 6.026950 3.100060 4.351185 2.946751 5.498557 4.447210 5.427324 4.951751 3.720972 2.209786 6.147685 5.207200 1.088146 7.417637 2.269017 3.324970 4.876107 4.259710 2.883070 2.447456 5.896813 6.382866 4.791139 4.860383 5.479131 6.442458 4.739898 5.478305 3.377506 3.353884 6.659277 6.943814 5.446758 5.748111 0.000000 7.227602 4.580634 2.176918 6.089939 6.745962 6.701837 6.515877 6.461118 7.020460 4.232022 4.228936 6.903079 2.796880 2.794188 7.700927 1.120618 8.463772 8.180362 6.738736 7.822587 7.786980 6.652553 5.520112 7.275014 7.186461 5.445705 8.094395 7.086575 4.764814 4.887284 4.880931 4.764952 2.638597 3.104881 3.103534 2.634285 7.941255 0.000000 7.137317 4.906175 2.119793 6.373069 7.324569 7.007263 7.432277 7.105441 7.912103 4.600960 4.103488 6.838176 3.409378 2.698885 7.369441 1.105107 7.972404 7.822452 7.297261 8.335503 8.070223 6.725484 6.568683 8.298662 7.791317 6.166841 8.913649 8.168776 4.760855 5.501759 4.764363 4.260214 3.783657 3.668170 2.437643 3.114803 7.571215 1.800190 0.000000 6.870441 4.904171 2.119365 6.375237 7.003621 7.310269 7.083025 7.384221 7.869941 4.101370 4.600222 6.871371 2.697706 3.408261 7.649483 1.105049 8.118859 7.664029 6.740975 8.070233 8.329104 7.281899 6.143421 7.777702 8.237984 6.498446 8.879002 8.111367 4.256870 4.762908 5.499949 4.764227 3.114417 2.434851 3.669299 3.780890 8.074470 1.800033 1.788345 0.000000 3.333450 5.575326 7.148879 4.835331 5.739176 5.339177 7.200150 6.878315 7.562614 5.957376 5.444887 3.347162 7.219160 6.800496 2.276421 8.517524 1.088423 2.207798 5.776779 5.558583 5.164724 5.081864 7.587508 7.890142 7.389161 7.252970 7.549660 8.642317 5.258936 6.393549 5.542144 4.636021 8.013875 7.682973 6.986049 7.617218 2.746582 9.291486 8.646737 8.894534 0.000000 2.118901 5.171796 6.573631 4.600100 4.929316 5.769031 6.440683 7.114433 7.338178 4.887173 5.580948 3.277285 6.196946 6.756449 3.353199 7.914272 2.279347 1.086359 4.435908 4.912073 5.727972 5.961076 6.723789 6.881469 7.936798 7.393005 7.429331 8.374161 4.025686 4.987602 6.130709 4.877628 7.046140 6.323383 7.246460 7.573928 4.387691 8.703763 8.318958 7.992708 2.788855 0.000000 C15H24N2O 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 0 224.17329999999987 AuxInfo=1/0/N:16,9,7,8,17,15,5,6,13,14,10,11,18,12,4,3,2,1/E:(3,4)(7,8)(9,10)(11,12)/CRV:5.3,6.3,13.3,14.3/rA:42ONNCCCCCCCCC3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s5;s6;s7s8;s2;s2;s1s4;s3s10;s3s11;s12;s3;s15;s1s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4917874 0.3551602 0.2599345 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 61176 LenC2= 11393 LenP2D= 37086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.17D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 224 224 224 224 224 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -769.302576828480 -769.422132570147 -0.119555741667 -769.593858116342 -0.171725546195 -769.585381308683 0.008476807659 -769.626091653778 -0.040710345095 -769.627914723627 -0.001823069849 -769.627989415871 -0.000074692244 -769.628004986106 -0.000015570235 -769.627858466444 0.000146519661 -769.627858297507 0.000000168938 -769.627859085348 -0.000000787842 -769.627859229760 -0.000000144411 -769.627859269771 -0.000000040011 -769.627859271215 -0.000000001444 -769.627859271369 -0.000000000154 -769.627859271421 -0.000000000052 -769.627859271399 0.000000000022 -769.627859271 17 7.656666157645e+02 -4.672564255058e+03 1.696098600636e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 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= 26106 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791227. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 1.91D+02 6.04D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 5.00D+01 2.24D+00. 126 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.52D-01 5.46D-02. 126 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 3.70D-05 5.36D-04. 59 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 3.58D-09 6.41D-06. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 3.06D-13 6.35D-08. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 2.80D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 569 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.148 -11.748 177.672 4.389 1.038 157.311 264.621 -28.472 286.293 14.538 3.405 297.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3983.500S 2017-11-20T18:15:20.000+01:00 -18.81773 -13.98274 -13.98042 -9.94449 -9.94442 -9.94304 -9.90983 -9.90860 -9.90704 -9.90448 -9.90429 -9.90258 -9.89783 -9.88947 -9.88519 -9.88180 -9.88117 -9.88037 -1.00320 -0.84958 -0.81567 -0.74139 -0.72056 -0.69237 -0.68204 -0.66055 -0.64927 -0.62905 -0.57014 -0.56951 -0.54527 -0.54024 -0.52169 -0.49571 -0.49297 -0.47684 -0.46136 -0.43449 -0.41349 -0.40701 -0.40630 -0.40262 -0.39372 -0.38935 -0.37436 -0.37081 -0.36726 -0.36383 -0.35518 -0.34557 -0.33747 -0.32773 -0.32430 -0.32279 -0.32092 -0.31330 -0.30751 -0.29642 -0.28780 -0.28414 -0.28349 -0.26762 -0.26155 -0.24905 -0.24022 -0.19773 -0.15849 -0.15505 -0.02748 0.02827 0.06662 0.07698 0.08609 0.09552 0.09703 0.10367 0.10698 0.11504 0.12042 0.12552 0.13000 0.13226 0.13625 0.13655 0.14444 0.15116 0.15351 0.15484 0.16190 0.16565 0.16749 0.16994 0.17482 0.18015 0.18383 0.19114 0.19205 0.19347 0.19970 0.20180 0.20483 0.21857 0.22050 0.22767 0.23031 0.23644 0.23792 0.24293 0.25788 0.26255 0.26912 0.27228 0.28302 0.28515 0.28749 0.29053 0.30448 0.30957 0.31759 0.32039 0.32887 0.33725 0.34571 0.35091 0.36024 0.36183 0.36576 0.36811 0.37624 0.37752 0.38672 0.39149 0.40121 0.40833 0.41972 0.43090 0.43256 0.44971 0.45435 0.46410 0.46681 0.48176 0.48489 0.50119 0.51164 0.52584 0.53129 0.54854 0.55584 0.56982 0.59412 0.59747 0.60167 0.62274 0.65466 0.67495 0.68645 0.70572 0.73678 0.76871 0.79383 0.80236 0.81502 0.84179 0.85244 0.86724 0.87847 0.88601 0.90443 0.91606 0.92469 0.93886 0.94448 0.97134 0.97361 0.98388 1.01389 1.01710 1.02907 1.03958 1.04370 1.05961 1.07742 1.09357 1.11170 1.11932 1.13117 1.15203 1.15583 1.15899 1.17031 1.18135 1.18492 1.19806 1.23347 1.24161 1.24308 1.26029 1.26553 1.28682 1.31450 1.35508 1.39975 1.41009 1.45156 1.48694 1.54157 1.55508 1.62727 1.82637 22.39196 22.46184 22.52486 22.54846 22.59049 22.59340 22.61068 22.62959 22.64532 22.65846 22.69516 22.70030 22.71085 22.72877 22.74214 31.53969 31.59523 41.54946 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 O N N 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 -0.259824 -0.176486 -0.052990 0.369985 -0.527162 -0.517267 -0.394770 -0.389406 -0.397748 -0.365676 -0.356945 0.331984 -0.396431 -0.395856 -0.414378 -0.614839 -0.286155 -0.186674 0.229531 0.213488 0.212985 0.195488 0.218426 0.187760 0.185313 0.220208 0.188260 0.197577 0.218077 0.206252 0.196279 0.211146 0.179181 0.204619 0.204296 0.178930 0.250728 0.185035 0.221517 0.222015 0.248861 0.254667 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 O N N C C C C C C C C C C C C C C C -0.259824 -0.176486 -0.052990 0.369985 -0.084143 -0.108794 0.011416 0.016115 -0.011911 0.058653 0.050481 0.331984 -0.012631 -0.012631 -0.163650 0.013729 -0.037294 0.067993 0.00000 -2.36972567e-02 1.02398271e-01 2.56085471e-01 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