Gaussian 09 GINC-KIMIK2074 CBGUSER 000264860 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 270.22009999999983 0 1 AuxInfo=1/0/N:12,21,22,17,19,18,20,13,15,14,16,5,6,8,9,10,11,3,4,7,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41O1NC3C3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3s4;s2s3;s2s4;s5;s6;s2;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s8;s9;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14021.inp" -scrdir="/scratch/" chk=000264860.chk nprocshared=4 mem=3GB #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 000264860 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 12 12 12 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 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 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 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 7 8 9 12 5 7 8 6 7 9 10 23 24 11 25 26 27 28 13 15 14 16 29 30 31 17 32 18 33 19 34 20 35 21 36 22 37 21 38 22 39 40 41 1.2246 1.3978 1.3978 1.479 1.5005 1.476 1.3641 1.5005 1.4761 1.3641 1.5077 1.1076 1.1194 1.5077 1.1194 1.1076 1.095 1.095 1.4048 1.4014 1.4014 1.4048 1.104 1.1062 1.104 1.3951 1.094 1.3991 1.0865 1.3991 1.0865 1.3951 1.094 1.4004 1.0887 1.3971 1.0881 1.3971 1.0881 1.4004 1.0887 1.0872 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 5 5 7 6 6 7 3 3 3 10 10 23 4 4 4 11 11 25 1 1 3 2 2 3 2 2 4 5 5 13 6 6 14 2 2 2 29 29 30 10 10 17 11 11 18 10 10 19 11 11 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 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 22 22 22 9 12 12 7 8 8 7 9 9 10 23 24 23 24 24 11 25 26 25 26 26 3 4 4 3 27 27 4 28 28 13 15 15 14 16 16 29 30 31 30 31 31 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 22 37 37 21 38 38 22 39 39 19 40 40 20 41 41 120.2562 119.7819 119.7616 117.4072 121.2332 121.3419 117.407 121.2341 121.3412 110.9612 110.9745 108.9482 111.4682 109.0584 105.2282 110.9608 108.9483 110.9747 109.0585 111.4682 105.2283 122.6579 122.6567 114.6852 121.1473 116.905 121.9472 121.1475 116.9029 121.9491 119.459 120.7629 119.7779 120.7629 119.4589 119.778 111.1171 110.8958 111.1044 108.1669 107.2283 108.1809 120.0247 119.2831 120.6921 119.9131 120.341 119.7451 119.9131 120.341 119.745 120.0247 119.2831 120.6921 120.1929 119.8715 119.9355 120.2707 119.7649 119.9643 120.2707 119.765 119.9643 120.193 119.8714 119.9355 119.8205 120.02 120.1593 119.8205 120.1594 120.02 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 8 8 12 12 8 8 8 9 9 9 7 7 7 8 8 8 5 5 8 8 5 5 7 7 7 7 7 9 9 9 6 6 9 9 6 6 7 7 3 3 23 23 24 24 4 4 25 25 26 26 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 10 10 32 32 11 11 33 33 10 10 34 34 11 11 35 35 13 13 36 36 14 14 37 37 15 15 38 38 16 16 39 39 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 8 8 9 9 9 9 12 12 12 12 12 12 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 3 27 3 27 4 28 4 28 29 30 31 29 30 31 10 23 24 10 23 24 1 4 1 4 2 27 2 27 11 25 26 11 25 26 1 3 1 3 2 28 2 28 13 15 13 15 13 15 14 16 14 16 14 16 17 32 17 32 19 34 19 34 18 33 18 33 20 35 20 35 21 36 21 36 22 37 22 37 21 38 21 38 22 39 22 39 19 40 19 40 20 41 20 41 17 40 17 40 18 41 18 41 1.6524 -178.5932 176.4968 -3.7487 -1.6519 178.5923 -176.4974 3.7468 32.5677 -87.7775 151.8682 -152.5621 87.0927 -33.2617 -95.052 140.4352 25.0291 83.4376 -41.0752 -156.4813 1.4078 -178.7721 -177.08 2.74 179.2681 -0.4738 -2.3019 177.9562 95.0515 -25.0296 -140.4359 -83.438 156.481 41.0746 -1.4073 178.7727 177.0805 -2.7396 -179.2692 0.4742 2.3009 -177.9557 70.7461 -109.4097 -165.0213 14.8229 -49.2694 130.5748 109.407 -70.7487 -130.5777 49.2667 -14.8255 165.0188 179.8768 -0.2095 0.031 179.9447 -179.7822 -0.1219 0.0616 179.7218 179.7822 0.1218 -0.0617 -179.722 -179.8768 0.2097 -0.0309 -179.9444 -0.0696 -179.9857 -179.9821 0.1018 0.1162 -179.7803 179.7785 -0.118 -0.1161 179.7804 -179.7784 0.1181 0.0696 179.9857 179.9819 -0.102 0.0154 -179.8719 179.9315 0.0442 -0.0777 -179.9648 179.8187 -0.0685 0.0777 179.9648 -179.8186 0.0685 -0.0155 179.8718 -179.9316 -0.0443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74439 LenC2= 12797 LenP2D= 40518. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 7.68D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00249 0.00647 0.00664 0.00710 0.00759 0.01167 0.01349 0.01379 0.01482 0.01487 0.01591 0.01965 0.02007 0.02053 0.02063 0.02084 0.02087 0.02090 0.02100 0.02101 0.02103 0.02105 0.02112 0.02113 0.02116 0.02117 0.02128 0.02130 0.02138 0.02220 0.02291 0.04199 0.04926 0.05609 0.06399 0.06525 0.07220 0.07425 0.10009 0.10063 0.13332 0.13351 0.15845 0.15994 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16013 0.16046 0.16353 0.21799 0.22000 0.22000 0.22005 0.22045 0.22053 0.22826 0.23409 0.23476 0.23510 0.23741 0.24507 0.24934 0.24996 0.25000 0.25000 0.25497 0.31078 0.31579 0.31624 0.31805 0.32031 0.32325 0.32817 0.32851 0.33033 0.33238 0.33241 0.33642 0.34240 0.34293 0.34359 0.34493 0.34537 0.34909 0.34963 0.34968 0.35030 0.35034 0.35120 0.35142 0.35225 0.35258 0.41596 0.41654 0.41677 0.41764 0.44192 0.44860 0.45237 0.45289 0.45477 0.45742 0.45876 0.45879 0.46240 0.47246 0.49437 0.53311 0.69314 RFO step: Lambda=-4.87936446D-08. 1 2 3 0.00192100 0.00000118 0.00000000 0.00000071 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.44083 2.62850 2.62853 2.79275 2.87749 2.78617 2.61465 2.87749 2.78622 2.61462 2.89326 2.08990 2.08999 2.89327 2.08999 2.08990 2.06807 2.06808 2.68398 2.67902 2.67902 2.68398 2.08270 2.08899 2.08279 2.66847 2.07127 2.67361 2.07477 2.67361 2.07477 2.66847 2.07127 2.67488 2.07160 2.67085 2.07183 2.67085 2.07183 2.67487 2.07160 2.07122 2.07122 2.08022 2.10063 2.10019 2.07045 2.11642 2.09617 2.07044 2.11644 2.09616 1.97684 1.91679 1.86375 1.90957 1.90629 1.88822 1.97682 1.86377 1.91678 1.90629 1.90957 1.88823 2.13195 2.13191 2.01931 2.13663 2.01982 2.12672 2.13664 2.01978 2.12675 2.10081 2.10905 2.07332 2.10904 2.10082 2.07332 1.91610 1.93962 1.91634 1.90059 1.88970 1.90068 2.10221 2.07119 2.10978 2.10837 2.08647 2.08830 2.10837 2.08647 2.08830 2.10221 2.07119 2.10978 2.10154 2.08915 2.09248 2.09513 2.09301 2.09502 2.09513 2.09301 2.09502 2.10154 2.08915 2.09248 2.08577 2.09940 2.09800 2.08577 2.09800 2.09940 -0.00949 3.13788 3.06191 -0.07390 0.00954 -3.13787 -3.06188 0.07389 0.56321 -1.54046 2.63879 -2.64938 1.53014 -0.57380 -1.59945 2.54307 0.49958 1.52448 -0.61618 -2.65967 0.02766 -3.10808 -3.09649 0.05097 3.13716 -0.01056 -0.02235 3.11312 1.59921 -0.49982 -2.54333 -1.52473 2.65942 0.61591 -0.02762 3.10811 3.09653 -0.05092 -3.13725 0.01051 0.02225 -3.11317 1.22466 -1.91266 -2.91386 0.23200 -0.85000 2.29586 1.91243 -1.22488 -2.29609 0.84979 -0.23221 2.91366 -3.13267 0.01239 0.00474 -3.13339 3.13272 -0.01966 -0.00467 3.12614 -3.13271 0.01966 0.00467 -3.12615 3.13267 -0.01237 -0.00473 3.13341 -0.00082 -3.13832 3.13723 -0.00028 -0.00067 -3.13580 3.13013 -0.00500 0.00067 3.13581 -3.13013 0.00501 0.00082 3.13832 -3.13725 0.00026 -0.00324 -3.13914 3.13426 -0.00164 -0.00331 -3.13921 3.13182 -0.00409 0.00331 3.13921 -3.13182 0.00408 0.00324 3.13914 -3.13426 0.00164 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00038 0.00034 0.00005 0.00002 -0.00021 -0.00024 0.00042 0.00041 0.00027 0.00026 0.00033 0.00032 -0.00041 -0.00042 -0.00032 -0.00033 -0.00027 -0.00028 0.00001 -0.00006 0.00002 -0.00005 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00002 0.00005 -0.00002 -0.00004 0.00005 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00004 -0.00005 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00002 0.00002 0.00004 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00014 0.00000 0.00000 -0.00010 0.00006 0.00013 -0.00005 0.00006 0.00013 -0.00005 -0.00003 0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00004 0.00002 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00002 0.00003 -0.00013 0.00007 0.00006 -0.00013 0.00007 0.00006 -0.00004 0.00006 -0.00005 -0.00004 -0.00002 0.00009 -0.00003 -0.00005 0.00006 -0.00002 -0.00004 0.00009 0.00007 0.00007 -0.00013 0.00004 0.00003 -0.00007 0.00004 0.00003 -0.00007 0.00004 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00007 -0.00008 0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00007 -0.00008 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00022 0.00010 0.00029 0.00016 -0.00022 -0.00010 -0.00029 -0.00017 0.00006 0.00006 0.00007 0.00013 0.00013 0.00013 -0.00007 -0.00004 -0.00015 0.00007 0.00010 -0.00001 -0.00014 -0.00015 -0.00028 -0.00029 -0.00010 0.00003 0.00004 0.00017 0.00009 0.00016 0.00006 -0.00005 0.00002 -0.00008 0.00014 0.00015 0.00028 0.00029 0.00010 -0.00003 -0.00004 -0.00017 0.00087 0.00085 0.00089 0.00088 0.00096 0.00095 -0.00085 -0.00087 -0.00095 -0.00096 -0.00088 -0.00089 -0.00005 0.00002 -0.00004 0.00004 -0.00006 -0.00001 -0.00007 -0.00002 0.00006 0.00001 0.00007 0.00003 0.00006 -0.00002 0.00004 -0.00004 0.00012 0.00012 0.00004 0.00004 -0.00011 0.00002 -0.00006 0.00007 0.00011 -0.00002 0.00006 -0.00007 -0.00012 -0.00012 -0.00004 -0.00004 -0.00008 0.00003 -0.00009 0.00002 0.00003 0.00014 -0.00010 0.00001 -0.00003 -0.00014 0.00010 -0.00001 0.00008 -0.00003 0.00009 -0.00002 -0.00001 -0.00001 -0.00001 -0.00010 0.00008 0.00009 -0.00003 0.00008 0.00009 -0.00003 0.00003 0.00001 -0.00004 0.00003 -0.00004 0.00001 0.00002 0.00002 0.00001 0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00005 -0.00003 0.00005 0.00003 0.00001 0.00001 0.00001 0.00005 0.00001 0.00005 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00010 0.00005 0.00006 -0.00008 0.00004 0.00004 -0.00008 0.00004 0.00004 0.00007 -0.00002 -0.00003 -0.00019 -0.00001 0.00021 0.00007 -0.00003 -0.00002 -0.00001 -0.00019 0.00021 0.00005 0.00005 -0.00011 0.00008 0.00003 -0.00011 0.00008 0.00003 -0.00011 0.00013 -0.00008 -0.00005 -0.00008 0.00013 -0.00005 -0.00003 -0.00001 -0.00003 0.00002 0.00004 0.00001 0.00001 0.00005 -0.00007 0.00006 -0.00004 -0.00002 0.00006 -0.00004 -0.00002 0.00001 0.00005 -0.00007 0.00001 -0.00004 0.00003 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00001 -0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00018 0.00002 0.00037 0.00021 -0.00018 -0.00002 -0.00037 -0.00021 0.00003 0.00003 0.00004 0.00021 0.00022 0.00023 0.00074 0.00095 0.00074 0.00113 0.00135 0.00113 -0.00027 -0.00025 -0.00066 -0.00063 -0.00015 0.00002 0.00024 0.00041 -0.00072 -0.00073 -0.00094 -0.00111 -0.00112 -0.00134 0.00027 0.00024 0.00066 0.00063 0.00016 -0.00001 -0.00024 -0.00041 0.00129 0.00126 0.00117 0.00114 0.00130 0.00127 -0.00127 -0.00129 -0.00127 -0.00130 -0.00114 -0.00117 -0.00005 -0.00004 -0.00002 -0.00001 -0.00005 -0.00001 -0.00007 -0.00003 0.00005 0.00001 0.00007 0.00003 0.00005 0.00004 0.00002 0.00001 0.00010 0.00009 0.00009 0.00008 -0.00009 0.00002 -0.00005 0.00006 0.00009 -0.00002 0.00005 -0.00006 -0.00010 -0.00009 -0.00009 -0.00008 -0.00008 0.00001 -0.00007 0.00002 0.00001 0.00011 -0.00010 0.00000 -0.00001 -0.00011 0.00010 0.00000 0.00008 -0.00001 0.00007 -0.00002 2.44081 2.62849 2.62852 2.79265 2.87757 2.78626 2.61462 2.87756 2.78631 2.61460 2.89330 2.08991 2.08995 2.89331 2.08995 2.08991 2.06809 2.06810 2.68399 2.67906 2.67907 2.68399 2.08270 2.08899 2.08279 2.66850 2.07128 2.67358 2.07482 2.67358 2.07482 2.66850 2.07128 2.67489 2.07161 2.67090 2.07185 2.67089 2.07185 2.67489 2.07161 2.07123 2.07123 2.08011 2.10068 2.10025 2.07038 2.11647 2.09621 2.07037 2.11649 2.09620 1.97691 1.91677 1.86372 1.90938 1.90628 1.88843 1.97689 1.86374 1.91676 1.90628 1.90937 1.88844 2.13200 2.13197 2.01920 2.13671 2.01985 2.12661 2.13672 2.01981 2.12664 2.10094 2.10897 2.07328 2.10895 2.10095 2.07328 1.91608 1.93961 1.91631 1.90060 1.88973 1.90070 2.10223 2.07124 2.10971 2.10843 2.08643 2.08828 2.10843 2.08643 2.08828 2.10223 2.07124 2.10971 2.10155 2.08911 2.09251 2.09511 2.09300 2.09506 2.09511 2.09300 2.09506 2.10155 2.08911 2.09251 2.08576 2.09941 2.09800 2.08576 2.09800 2.09941 -0.00931 3.13790 3.06228 -0.07369 0.00936 -3.13789 -3.06225 0.07368 0.56324 -1.54042 2.63883 -2.64916 1.53036 -0.57358 -1.59871 2.54403 0.50032 1.52561 -0.61483 -2.65854 0.02738 -3.10832 -3.09715 0.05033 3.13701 -0.01054 -0.02210 3.11353 1.59849 -0.50054 -2.54427 -1.52585 2.65830 0.61457 -0.02735 3.10835 3.09719 -0.05029 -3.13709 0.01050 0.02201 -3.11359 1.22595 -1.91140 -2.91269 0.23314 -0.84870 2.29713 1.91116 -1.22618 -2.29736 0.84849 -0.23335 2.91249 -3.13272 0.01235 0.00471 -3.13340 3.13267 -0.01966 -0.00474 3.12611 -3.13267 0.01967 0.00474 -3.12611 3.13271 -0.01234 -0.00471 3.13342 -0.00072 -3.13824 3.13732 -0.00020 -0.00076 -3.13578 3.13008 -0.00494 0.00076 3.13579 -3.13008 0.00495 0.00072 3.13824 -3.13734 0.00018 -0.00332 -3.13913 3.13419 -0.00162 -0.00330 -3.13911 3.13172 -0.00409 0.00330 3.13911 -3.13172 0.00409 0.00332 3.13912 -3.13419 0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000010 0.006553 0.001921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.070198e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 7 8 9 12 5 7 8 6 7 9 10 23 24 11 25 26 27 28 13 15 14 16 29 30 31 17 32 18 33 19 34 20 35 21 36 22 37 21 38 22 39 40 41 1.2916 1.3909 1.391 1.4779 1.5227 1.4744 1.3836 1.5227 1.4744 1.3836 1.531 1.1059 1.106 1.5311 1.106 1.1059 1.0944 1.0944 1.4203 1.4177 1.4177 1.4203 1.1021 1.1054 1.1022 1.4121 1.0961 1.4148 1.0979 1.4148 1.0979 1.4121 1.0961 1.4155 1.0962 1.4134 1.0964 1.4134 1.0964 1.4155 1.0962 1.096 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 8 8 9 5 5 7 6 6 7 3 3 3 10 10 23 4 4 4 11 11 25 1 1 3 2 2 3 2 2 4 5 5 13 6 6 14 2 2 2 29 29 30 10 10 17 11 11 18 10 10 19 11 11 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 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 22 22 22 9 12 12 7 8 8 7 9 9 10 23 24 23 24 24 11 25 26 25 26 26 3 4 4 3 27 27 4 28 28 13 15 15 14 16 16 29 30 31 30 31 31 17 32 32 18 33 33 19 34 34 20 35 35 21 36 36 22 37 37 21 38 38 22 39 39 19 40 40 20 41 41 119.1877 120.3573 120.3318 118.6283 121.2622 120.1018 118.6276 121.2633 120.1013 113.2647 109.8241 106.7852 109.4102 109.2225 108.187 113.2636 106.7863 109.8237 109.2223 109.4101 108.1879 122.1515 122.1497 115.698 122.4201 115.7272 121.8518 122.4204 115.7251 121.8537 120.3675 120.8394 118.7926 120.8388 120.368 118.7927 109.7846 111.1321 109.7981 108.8957 108.2716 108.9011 120.4479 118.6705 120.8812 120.8008 119.5458 119.6505 120.8008 119.5457 119.6506 120.4478 118.6703 120.8816 120.4095 119.6997 119.8904 120.0423 119.9209 120.0358 120.0423 119.9209 120.0358 120.4096 119.6995 119.8905 119.5059 120.2868 120.2064 119.5059 120.2064 120.2868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 12 12 8 8 12 12 8 8 8 9 9 9 7 7 7 8 8 8 5 5 8 8 5 5 7 7 7 7 7 9 9 9 6 6 9 9 6 6 7 7 3 3 23 23 24 24 4 4 25 25 26 26 5 5 15 15 5 5 13 13 6 6 16 16 6 6 14 14 10 10 32 32 11 11 33 33 10 10 34 34 11 11 35 35 13 13 36 36 14 14 37 37 15 15 38 38 16 16 39 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 8 8 9 9 9 9 12 12 12 12 12 12 5 5 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 3 27 3 27 4 28 4 28 29 30 31 29 30 31 10 23 24 10 23 24 1 4 1 4 2 27 2 27 11 25 26 11 25 26 1 3 1 3 2 28 2 28 13 15 13 15 13 15 14 16 14 16 14 16 17 32 17 32 19 34 19 34 18 33 18 33 20 35 20 35 21 36 21 36 22 37 22 37 21 38 21 38 22 39 22 39 19 40 19 40 20 41 20 41 17 40 17 40 18 41 18 -0.5437 179.7872 175.4348 -4.2343 0.5466 -179.7867 -175.433 4.2337 32.2697 -88.2616 151.1913 -151.7981 87.6706 -32.8764 -91.6416 145.7074 28.6241 87.3464 -35.3046 -152.3879 1.5846 -178.0796 -177.4155 2.9203 179.7462 -0.6048 -1.2805 178.3685 91.628 -28.6375 -145.7222 -87.3608 152.3737 35.289 -1.5826 178.0816 177.4182 -2.9176 -179.7511 0.6024 1.2749 -178.3716 70.1679 -109.5874 -166.9519 13.2928 -48.7014 131.5433 109.574 -70.1807 -131.5561 48.6891 -13.3048 166.9404 -179.4889 0.7098 0.2713 -179.5299 179.4915 -1.1263 -0.2676 179.1146 -179.4912 1.1264 0.2673 -179.115 179.4886 -0.7089 -0.2711 179.5314 -0.0469 -179.8127 179.7499 -0.0158 -0.0383 -179.6681 179.3434 -0.2864 0.0385 179.6685 -179.3431 0.2869 0.0469 179.8127 -179.7512 0.0146 -0.1856 -179.8593 179.5797 -0.094 -0.1896 -179.8636 179.4398 -0.2342 0.1895 179.8636 -179.44 0.234 0.1855 179.8592 -179.5798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22009999999983 AuxInfo=1/0/N:12,21,22,17,19,18,20,13,15,14,16,5,6,8,9,10,11,3,4,7,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41O1NC3C3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3s4;s2s3;s2s4;s5;s6;s2;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s8;s9;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.080268 0.000000 2.372575 2.405602 0.000000 2.372575 2.405618 2.485401 0.000000 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0.0014 0.0010 -5.6228 -2.7571 13.9070 -11.1499 0.0014 0.0010 -5.6228 -0.0164 6.0461 -14.3994 -0.0036 33.0892 -43.6357 -0.0103 14.9636 -42.9856 0.0146 -6500.6990 -2482.2248 -1029.8197 0.0904 -0.1300 0.2265 -76.2820 -0.1958 -16.9422 -1478.6664 -1233.0504 -568.2837 99.6203 -0.0219 0.0315 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:12,21,22,17,19,18,20,13,15,14,16,5,6,8,9,10,11,3,4,7,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41O1NC3C3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3s4;s2s3;s2s4;s5;s6;s2;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s8;s9;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.161962 0.000000 2.422588 2.431599 0.000000 2.422592 2.431601 2.496582 0.000000 2.901681 3.827936 1.522704 3.896814 0.000000 2.901656 3.827946 3.896800 1.522700 5.153638 0.000000 1.291630 2.870707 1.474377 1.474405 2.577542 2.577554 0.000000 3.660443 1.390942 1.383614 2.811470 2.533716 4.334133 2.476776 0.000000 3.660434 1.390956 2.811466 1.383599 4.334132 2.533714 2.476781 2.399274 0.000000 3.578803 4.609356 2.550372 4.714750 1.531049 5.899452 3.433390 3.364504 5.141164 0.000000 3.578553 4.609412 4.714617 2.550357 5.899290 1.531055 3.433259 5.141108 3.364615 6.298163 0.000000 5.635628 1.477858 3.775180 3.774959 5.018913 5.018581 4.345547 2.489289 2.488984 5.674661 5.674405 0.000000 3.345437 5.239582 3.228134 4.800124 2.561258 5.710653 3.555891 4.210551 5.464188 1.420303 5.818299 6.399359 0.000000 4.974904 5.240357 5.850900 3.571354 7.135618 2.565013 4.687956 6.033004 3.969382 7.496334 1.417679 6.022321 7.032314 0.000000 4.975178 5.240480 3.571479 5.851169 2.565015 7.135909 4.688173 3.969425 6.033238 1.417678 7.496554 6.022877 2.442677 8.603597 0.000000 3.345083 5.239838 4.800076 3.228235 5.710521 2.561269 3.555795 5.464286 4.210845 5.818430 1.420303 6.399447 5.054824 2.442679 7.032727 0.000000 4.626512 6.296427 4.520998 5.971351 3.861423 6.806132 4.851590 5.327955 6.558344 2.458448 6.665664 7.315039 1.412093 7.770568 2.818819 5.727503 0.000000 5.916733 6.300715 6.848267 4.776502 8.042592 3.868757 5.737264 7.042819 5.143590 8.174575 2.462847 6.990788 7.533245 1.414813 9.219720 2.826378 8.047858 0.000000 5.917089 6.300789 4.776603 6.848573 3.868757 8.042959 5.737517 5.143559 7.043060 2.462848 8.174884 6.991245 2.826377 9.219761 1.414814 7.533813 2.443721 9.647350 0.000000 4.626098 6.296667 5.971224 4.521063 6.805894 3.861432 4.851430 6.558382 5.328248 6.665649 2.458447 7.315135 5.727266 2.818818 7.770895 1.412094 6.094954 2.443720 8.048343 0.000000 5.777478 6.770236 5.167469 6.903314 4.379347 7.901328 5.808722 5.728640 7.276951 2.848328 7.808277 7.585494 2.453791 8.843207 2.449784 6.960238 1.415484 9.108062 1.413350 7.290772 0.000000 5.777065 6.770327 6.903069 5.167448 7.900983 4.379352 5.808492 7.276832 5.728819 7.808052 2.848327 7.585341 6.959733 2.449784 8.843308 2.453792 7.290409 1.413351 9.108255 1.415482 8.392044 0.000000 3.878131 4.066664 2.164233 4.607377 1.105928 5.947646 3.429811 2.704668 4.818123 2.166242 6.813793 5.055120 3.453514 8.000149 2.643997 6.739655 4.617840 8.964005 4.052864 7.855739 4.862749 8.902569 0.000000 2.488825 4.523601 2.124730 4.057222 1.105976 5.087643 2.623962 3.360598 4.772254 2.163861 5.900725 5.828621 2.780633 7.231899 3.336584 5.649589 4.138245 8.168690 4.535049 6.803451 4.859347 7.985393 1.791587 0.000000 2.488916 4.523592 4.057253 2.124740 5.087708 1.105975 2.624039 4.772277 3.360557 5.901029 2.163862 5.828326 5.649994 3.336643 7.232268 2.780568 6.803982 4.535095 8.169180 4.138205 7.985955 4.859353 5.909296 4.785213 0.000000 3.878194 4.066644 4.607413 2.164224 5.947714 1.105927 3.429880 4.818143 2.704597 6.813959 2.166245 5.054634 6.739771 2.644012 8.000421 3.453504 7.855922 4.052871 8.964322 4.617830 8.902847 4.862747 6.626740 5.909362 1.791596 0.000000 4.581849 2.110431 2.170298 3.903515 2.776419 5.425835 3.486373 1.094374 3.363718 3.443178 6.197832 2.630168 4.529668 7.044356 3.653201 6.467990 5.521551 8.002001 4.832543 7.496047 5.654319 8.207239 2.566550 3.755997 5.855343 5.876199 0.000000 4.581865 2.110424 3.903515 2.170309 5.425838 2.776461 3.486402 3.363705 1.094381 6.197900 3.443448 2.629617 6.467908 3.653346 7.044611 4.530122 7.496028 4.832802 8.002275 5.522053 8.207389 5.654740 5.876171 5.855328 3.755965 2.566448 4.216648 0.000000 6.128070 2.121641 4.003800 4.527933 5.018250 5.866343 4.855207 2.633139 3.351257 5.722850 6.635782 1.102119 6.651526 7.073744 5.884542 7.300789 7.571402 8.064444 6.910462 8.261301 7.691245 8.613405 4.813550 5.882842 6.571030 5.919416 2.351559 3.616945 0.000000 6.059150 2.141036 4.247576 4.244183 5.431911 5.426436 4.806205 3.013596 3.009033 5.807182 5.801029 1.105447 6.419241 6.026515 6.034902 6.415117 7.153586 6.805483 6.813718 7.149119 7.337350 7.330976 5.549644 6.321132 6.316764 5.542649 3.067807 3.059886 1.796047 0.000000 6.128608 2.121847 4.526924 4.005657 5.864507 5.021078 4.855658 3.349749 2.635614 6.635683 5.728306 1.102167 7.302100 5.891308 7.073575 6.657331 8.263603 6.918493 8.065467 7.578569 8.615543 7.699409 5.916002 6.568935 5.884338 4.815912 3.614294 2.356013 1.786370 1.796147 0.000000 2.492584 5.190468 3.138555 4.247827 2.743844 4.943883 3.005472 4.309843 5.142860 2.170807 5.037844 6.489322 1.096069 6.324623 3.430666 4.217675 2.187275 6.858576 3.922373 4.978291 3.451676 6.280907 3.792806 2.641155 4.762483 6.011085 4.861969 6.121915 6.862289 6.591192 7.279793 0.000000 5.514581 5.209612 6.172180 3.758436 7.559079 2.767470 5.074188 6.185407 3.901753 8.075910 2.179523 5.831155 7.768921 1.097920 9.154916 3.438807 8.594068 2.178081 9.867763 3.916679 9.613615 3.441954 8.327647 7.684638 3.620877 2.392723 7.178625 3.323915 6.886152 5.917389 5.503861 7.093419 0.000000 5.514786 5.209901 3.758631 6.172485 2.767476 7.559377 5.074405 3.901972 6.185741 2.179521 8.076188 5.832005 3.438805 9.155023 1.097920 7.769371 3.916680 9.867864 2.178082 8.594476 3.441955 9.613849 2.392691 3.620779 7.684936 8.327942 3.324022 7.178981 5.497639 5.927180 6.884829 4.337085 9.601570 0.000000 2.492249 5.190841 4.247927 3.138745 4.943892 2.743853 3.005490 5.143114 4.310209 5.038234 2.170803 6.489612 4.218058 3.430665 6.325268 1.096069 4.978964 3.922374 6.859425 2.187280 6.281778 3.451678 6.011074 4.762135 2.641031 3.792786 6.122155 4.862438 7.278408 6.588889 6.866925 3.281821 4.337085 7.094032 0.000000 4.935522 6.977041 5.263426 6.362839 4.734880 6.986001 5.330380 6.130954 7.062069 3.448674 6.643476 8.032693 2.174782 7.705158 3.915045 5.532466 1.096243 7.823187 3.437835 5.692396 2.179888 6.907262 5.582688 4.869234 6.943387 8.067995 6.438104 7.939693 8.394289 7.825430 8.927253 2.517826 8.618529 5.012891 4.810772 0.000000 6.966875 6.983126 7.776094 5.649166 9.024772 4.743582 6.714011 7.847438 5.843033 9.162947 3.453009 7.501297 8.555714 2.179716 10.156762 3.922716 9.029861 1.096368 10.561695 3.439266 10.036808 2.179636 9.910918 9.194391 5.459605 4.736192 8.773685 5.361953 8.597516 7.256812 7.318079 7.919474 2.504842 10.774955 5.018680 8.800125 0.000000 6.967227 6.983292 5.649306 7.776456 4.743586 9.025192 6.714291 5.843077 7.847763 3.453009 9.163359 7.501917 3.922715 10.156922 2.179717 8.556404 3.439268 10.561849 1.096368 9.030516 2.179635 10.037183 4.736182 5.459540 9.194898 9.911284 5.361778 8.774053 7.309595 7.266122 8.598405 5.018679 10.774951 2.504845 7.920413 4.346549 11.438271 0.000000 4.935090 6.977376 6.362768 5.263534 6.985794 4.734890 5.330251 7.062195 6.131317 6.643551 3.448672 8.032975 5.532330 3.915044 7.705614 2.174781 5.692570 3.437835 7.823860 1.096243 6.907844 2.179887 8.067850 6.942812 4.869170 5.582674 7.939803 6.438668 8.924244 7.822270 8.401415 4.810136 5.012890 8.619048 2.517830 5.119417 4.346549 8.800985 0.000000 6.753915 7.722396 6.229167 7.859373 5.475385 8.797154 6.820134 6.739634 8.215545 3.944366 8.572934 8.463627 3.447123 9.539599 3.444249 7.641001 2.183977 9.669487 2.181194 7.799933 1.096040 8.854245 5.938343 5.934374 8.901683 9.809389 6.636770 9.101580 8.582491 8.119235 9.496941 4.359402 10.354926 4.347992 7.014244 2.514556 10.560833 2.513567 7.308913 0.000000 6.753478 7.722495 7.859106 6.229145 8.796767 5.475390 6.819889 8.215413 6.739825 8.572652 3.944366 8.463504 7.640405 3.444250 9.539662 3.447124 7.799459 2.181195 9.669640 2.183976 8.854170 1.096040 9.809085 8.901064 5.934380 5.938341 9.101413 6.637213 9.494230 8.112952 8.591223 7.013273 4.347991 10.355145 4.359406 7.308179 2.513568 10.561191 2.514556 9.198675 0.000000 0.3757894 0.1803819 0.1435677 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= 246 248 248 248 248 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74439 LenC2= 12705 LenP2D= 40100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.32D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -901.887101024547 -901.390167612889 0.496933411658 -902.020317457259 -0.630149844370 -902.236531576246 -0.216214118987 -902.268679539896 -0.032147963650 -902.280497812463 -0.011818272567 -902.281641034419 -0.001143221956 -902.281698579096 -0.000057544677 -902.281711827482 -0.000013248386 -902.281882266277 -0.000170438795 -902.281888080032 -0.000005813755 -902.281885047331 0.000003032701 -902.281888414259 -0.000003366928 -902.281888561967 -0.000000147708 -902.281888564991 -0.000000003024 -902.281888565106 -0.000000000116 -902.281888565193 -0.000000000086 -902.281888565 17 8.985053650563e+02 -5.413498070266e+03 1.955241633369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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. 6.11433668e-04 1.85381111e+00 -1.82903095e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 7 6 6 6 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 -0.000006889 -0.057576539 0.063341212 -0.000043397 0.005264217 -0.008023636 0.002591201 -0.004121013 0.011960575 -0.002588612 -0.004113758 0.011951725 -0.006715566 0.003287030 0.018088790 0.006714258 0.003287822 0.018091036 -0.000000575 0.055063907 -0.060392039 0.010549017 0.010324956 -0.008899024 -0.010556464 0.010340851 -0.008911249 -0.001712493 0.005879811 0.006830891 0.001712368 0.005877261 0.006830154 0.000038398 0.000634469 -0.003972553 0.008449419 -0.002002124 0.004986006 0.001955943 0.001601173 -0.001260357 -0.001956284 0.001600592 -0.001260847 -0.008449839 -0.002000538 0.004985037 0.004061127 -0.008783115 -0.000471988 0.008465579 0.001676331 -0.006594514 -0.008464029 0.001677345 -0.006594954 -0.004062620 -0.008783128 -0.000472322 -0.002968614 -0.008192647 -0.005033452 0.002966928 -0.008193135 -0.005032261 -0.000270329 -0.000725509 -0.004123266 0.002856283 0.001883067 -0.007948640 -0.002855355 0.001883148 -0.007949510 0.000269805 -0.000725453 -0.004124086 0.001969298 0.001419178 -0.000923240 -0.001964314 0.001422423 -0.000925946 -0.000200633 -0.001890225 0.002284250 0.000006571 -0.000082377 -0.000223948 0.000209506 -0.001860698 0.002242302 0.000265528 0.000336532 0.001328757 0.003028439 0.006597315 0.000727121 -0.003027254 0.006598005 0.000727142 -0.000265634 0.000336691 0.001328959 0.002179499 -0.004656500 0.000241222 0.004764901 0.000281976 -0.003298369 -0.004764948 0.000282808 -0.003299259 -0.002179958 -0.004655524 0.000241010 -0.002415562 -0.004596984 -0.003225380 0.002415300 -0.004597642 -0.003225350 0.063341212 0.011873748 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -902.294011050135 -902.294159609809 -0.000148559674 -902.294159399128 0.000000210681 -902.294160695316 -0.000001296188 -902.294448030629 -0.000287335314 -902.294441683840 0.000006346790 -902.294450673353 -0.000008989513 -902.294453196220 -0.000002522867 -902.294453267759 -0.000000071539 -902.294453270129 -0.000000002371 -902.294453270336 -0.000000000206 -902.294453270428 -0.000000000092 -902.294453270 12 8.975769201970e+02 -5.363402341652e+03 1.930753207263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.711692 -14.080214 -9.962775 -9.959496 -9.956296 -9.956273 -9.917884 -9.917856 -9.906578 -9.906571 -9.898551 -9.898541 -9.897887 -9.897884 -9.896416 -9.896412 -9.895744 -9.895740 -9.894733 -9.894731 -9.887259 -9.887254 -0.922843 -0.901649 -0.768881 -0.768809 -0.746910 -0.734142 -0.693349 -0.684542 -0.662391 -0.662296 -0.657687 -0.632695 -0.605812 -0.557741 -0.556466 -0.535108 -0.533950 -0.517407 -0.510216 -0.482091 -0.472925 -0.449771 -0.447366 -0.439799 -0.417110 -0.402699 -0.402689 -0.398215 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15.954135 15.955854 15.956066 15.955809 15.955813 15.956091 15.956106 15.955144 15.955153 15.956265 15.956319 15.955933 15.955977 15.954127 15.954653 1.911916 2.530638 1.500561 1.472818 1.596736 1.569047 1.506015 1.600532 1.605850 1.603092 1.676989 1.593479 1.542149 1.566117 1.598747 1.425443 1.446821 1.477497 1.450315 1.373261 1.322668 1.009936 1.013299 1.074445 1.559867 1.253729 1.261122 1.255878 1.311067 1.219829 1.314293 1.316298 1.299783 1.198159 1.184597 1.201155 1.310005 1.258102 1.462199 1.754572 1.312088 1.378361 1.045000 1.361010 1.411483 1.474753 1.393576 1.384738 1.265907 1.127345 1.132565 1.219741 1.240025 1.835443 2.306000 1.887574 1.441481 1.371550 1.378682 1.419163 1.455675 1.351817 1.331221 1.563310 1.452514 1.334280 1.594311 1.172530 1.366626 1.510522 1.251225 1.265813 1.140672 1.135527 1.268644 1.105497 1.199744 1.200986 1.133829 1.201444 1.292573 1.314958 1.195147 1.359665 1.003526 1.247346 1.302638 1.389460 1.626390 1.289965 1.481546 1.585432 0.971801 1.173316 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2.851431 2.695341 2.831291 2.814274 2.875768 3.711210 3.038021 2.948711 5.296524 57.412709 57.407531 57.404082 57.394106 57.412126 57.409253 57.406492 57.406592 57.406126 57.402313 57.405631 57.403291 57.391092 57.385384 57.390555 57.394925 57.396546 57.385953 57.383186 57.385086 80.072132 105.841142 8.975769201970D+02 PT4398.600S Mon Mar 5 21:23:39 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N C C C 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 -0.244247 -0.084056 0.335268 0.335374 -0.741409 -0.741426 -0.015011 -0.343430 -0.343203 0.500969 0.500941 -0.614889 -0.379592 -0.457949 -0.457959 -0.379584 -0.237293 -0.226620 -0.226618 -0.237291 -0.251809 -0.251806 0.210479 0.259063 0.259069 0.210485 0.257415 0.257496 0.237105 0.251785 0.237292 0.279390 0.230815 0.230811 0.279395 0.227147 0.224332 0.224330 0.227150 0.229040 0.229043 0.00000 -9.95627 -9.91788 -9.91786 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251 252 253 254 255 256 257 258 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.71169 -14.08021 -9.96278 -9.95950 -9.95630 -9.95627 -9.91788 -9.91786 -9.90658 -9.90657 -9.89855 -9.89854 -9.89789 -9.89788 -9.89642 -9.89641 -9.89574 -9.89574 -9.89473 -9.89473 -9.88726 -9.88725 -0.92284 -0.90165 -0.76888 -0.76881 -0.74691 -0.73414 -0.69335 -0.68454 -0.66239 -0.66230 -0.65769 -0.63270 -0.60581 -0.55774 -0.55647 -0.53511 -0.53395 -0.51741 -0.51022 -0.48209 -0.47293 -0.44977 -0.44737 -0.43980 -0.41711 -0.40270 -0.40269 -0.39822 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 C 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13250 0.85920 0.96501 0.88289 1.32055 1.02544 1.02829 0.45578 0.31602 0.31677 1.15915 0.83112 0.82941 0.67252 0.99129 1.06783 1.03256 0.04083 0.25305 0.19652 1.17439 0.81384 0.75129 0.42607 0.90472 0.83352 0.84633 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0.81401 0.75292 0.56929 0.88523 0.89803 0.82885 0.21803 0.02388 0.21397 1.17442 0.81413 0.75534 0.52404 0.86118 0.92647 0.81427 0.08103 0.14198 0.13764 1.17442 0.81416 0.75544 0.51524 0.87523 0.90384 0.82347 0.18194 -0.02349 0.20362 1.17442 0.81416 0.75544 0.51524 0.87524 0.90383 0.82346 0.18193 -0.02347 0.20360 1.17442 0.81413 0.75534 0.52404 0.86117 0.92648 0.81427 0.08107 0.14196 0.13763 1.17442 0.81418 0.75440 0.53357 0.86255 0.91561 0.82490 0.09077 0.09035 0.18595 1.17442 0.81418 0.75440 0.53357 0.86253 0.91563 0.82490 0.09078 0.09037 0.18592 0.51326 0.28709 0.50452 0.23592 0.50452 0.23592 0.51326 0.28709 0.51553 0.23130 0.51552 0.23122 0.51082 0.25182 0.50904 0.23609 0.51080 0.25162 0.51053 0.20684 0.51732 0.26337 0.51732 0.26337 0.51053 0.20682 0.51636 0.26101 0.51671 0.26327 0.51671 0.26327 0.51636 0.26101 0.51636 0.25921 0.51636 0.25921 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N C C C 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 -0.302465 -0.074288 0.336524 0.336621 -0.708513 -0.708518 -0.003865 -0.344962 -0.344791 0.483213 0.483157 -0.605404 -0.378607 -0.440023 -0.440059 -0.378597 -0.230505 -0.223857 -0.223851 -0.230514 -0.246693 -0.246687 0.199651 0.259561 0.259553 0.199645 0.253177 0.253256 0.237367 0.254873 0.237576 0.282625 0.219303 0.219306 0.282651 0.222628 0.220015 0.220014 0.222630 0.224426 0.224427 0.00000 4.86499788e-04 2.07373162e+00 -1.90671135e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0012 5.2709 -4.8464 7.1603 -124.0900 -104.5847 -132.9169 0.0023 -0.0011 -6.0703 -3.5594 15.9458 -12.3864 0.0023 -0.0011 -6.0703 -0.0437 15.4689 -13.8083 0.0053 33.0486 -47.5102 -0.0072 17.1202 -45.7121 0.0053 -6805.5304 -2594.2438 -1001.2858 0.1061 -0.2525 0.2336 -80.5073 -0.3190 -9.7556 -1541.6656 -1285.7547 -591.9274 112.1807 -0.0649 0.0610 0 -902.2944533 9.675E-9 2.044E-5 -2.6463571,11.8553349,-9.2089778,0.0017461,-0.0008149,-4.5131377 C01 [X(C20H19N1O1)] 0.0004865 2.0737316 -1.9067114 @ -0.000000115 -0.000002243 0.000004698 0.000001308 0.000034792 -0.000050823 -0.000007951 0.000048778 -0.000069807 0.000007704 0.000048637 -0.000069661 -0.000031291 -0.000002203 0.000065433 0.000031469 -0.000002313 0.000065447 0.000000257 -0.000025213 0.000053449 0.000047488 -0.000021894 0.000016338 -0.000048070 -0.000020677 0.000017447 0.000010215 0.000018693 0.000012688 -0.000010182 0.000018883 0.000012585 -0.000000707 -0.000005100 0.000018324 -0.000010551 0.000013172 0.000001113 0.000000877 -0.000038666 -0.000016040 -0.000000797 -0.000038626 -0.000016051 0.000010542 0.000013245 0.000001068 -0.000000878 -0.000010585 0.000002396 0.000003757 0.000024755 -0.000000465 -0.000003758 0.000024682 -0.000000461 0.000000864 -0.000010599 0.000002409 0.000010229 -0.000010143 0.000000912 -0.000010177 -0.000010068 0.000000897 -0.000007316 -0.000007570 -0.000026193 0.000023965 -0.000008603 -0.000019219 -0.000023998 -0.000008599 -0.000019176 0.000007231 -0.000007546 -0.000026139 -0.000013405 -0.000001471 0.000004787 0.000013372 -0.000001608 0.000004860 -0.000001563 -0.000004668 -0.000000440 -0.000000505 -0.000004302 0.000000576 0.000001845 -0.000005941 -0.000001071 0.000002427 -0.000010082 0.000003805 0.000007385 0.000016387 0.000001715 -0.000007415 0.000016331 0.000001694 -0.000002355 -0.000010101 0.000003838 0.000003602 -0.000002595 0.000007982 0.000004430 0.000002918 0.000000976 -0.000004427 0.000002874 0.000000996 -0.000003548 -0.000002560 0.000007977 -0.000003464 -0.000005103 0.000000572 0.000003505 -0.000005064 0.000000563 270.22009999999983 AuxInfo=1/0/N:12,21,22,17,19,18,20,13,15,14,16,5,6,8,9,10,11,3,4,7,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41O1NC3C3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3s4;s2s3;s2s4;s5;s6;s2;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s8;s9;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000264860 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C20H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:12,21,22,17,19,18,20,13,15,14,16,5,6,8,9,10,11,3,4,7,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41O1NC3C3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3s4;s2s3;s2s4;s5;s6;s2;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s8;s9;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2757.inp" -scrdir="/scratch/" chk=000264860-Freq.chk nprocshared=4 mem=3GB #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 000264860 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 14 12 12 12 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 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 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 0 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000098 0.000028 0.034797 0.011824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.226237e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1632.7777874391 258 604 258 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22009999999983 AuxInfo=1/0/N:12,21,22,17,19,18,20,13,15,14,16,5,6,8,9,10,11,3,4,7,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41O1NC3C3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3s4;s2s3;s2s4;s5;s6;s2;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s8;s9;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.161961 0.000000 2.422587 2.431599 0.000000 2.422591 2.431601 2.496582 0.000000 2.901682 3.827936 1.522704 3.896814 0.000000 2.901656 3.827946 3.896800 1.522700 5.153639 0.000000 1.291630 2.870707 1.474377 1.474405 2.577543 2.577555 0.000000 3.660443 1.390942 1.383613 2.811470 2.533716 4.334133 2.476775 0.000000 3.660433 1.390956 2.811465 1.383599 4.334132 2.533714 2.476780 2.399274 0.000000 3.578803 4.609356 2.550372 4.714750 1.531050 5.899453 3.433390 3.364504 5.141164 0.000000 3.578553 4.609413 4.714617 2.550358 5.899290 1.531055 3.433259 5.141108 3.364615 6.298163 0.000000 5.635627 1.477857 3.775179 3.774958 5.018912 5.018581 4.345546 2.489289 2.488984 5.674661 5.674405 0.000000 3.345437 5.239583 3.228134 4.800124 2.561259 5.710653 3.555891 4.210551 5.464188 1.420304 5.818299 6.399359 0.000000 4.974904 5.240357 5.850900 3.571355 7.135618 2.565012 4.687956 6.033004 3.969382 7.496334 1.417679 6.022321 7.032313 0.000000 4.975179 5.240481 3.571479 5.851169 2.565015 7.135910 4.688173 3.969425 6.033238 1.417678 7.496554 6.022876 2.442678 8.603597 0.000000 3.345083 5.239838 4.800075 3.228235 5.710521 2.561268 3.555794 5.464285 4.210845 5.818429 1.420303 6.399447 5.054823 2.442679 7.032727 0.000000 4.626513 6.296427 4.520998 5.971350 3.861423 6.806132 4.851590 5.327954 6.558344 2.458448 6.665664 7.315038 1.412093 7.770568 2.818819 5.727502 0.000000 5.916733 6.300715 6.848266 4.776502 8.042592 3.868757 5.737264 7.042819 5.143590 8.174575 2.462847 6.990788 7.533245 1.414813 9.219720 2.826378 8.047858 0.000000 5.917089 6.300789 4.776603 6.848573 3.868757 8.042959 5.737517 5.143559 7.043060 2.462848 8.174884 6.991244 2.826377 9.219760 1.414813 7.533813 2.443722 9.647350 0.000000 4.626099 6.296668 5.971224 4.521063 6.805895 3.861431 4.851430 6.558383 5.328248 6.665649 2.458447 7.315135 5.727266 2.818818 7.770895 1.412095 6.094954 2.443720 8.048344 0.000000 5.777479 6.770236 5.167469 6.903314 4.379347 7.901329 5.808722 5.728639 7.276951 2.848327 7.808277 7.585494 2.453791 8.843208 2.449783 6.960238 1.415484 9.108062 1.413350 7.290773 0.000000 5.777065 6.770327 6.903068 5.167448 7.900983 4.379351 5.808491 7.276832 5.728819 7.808052 2.848326 7.585341 6.959733 2.449784 8.843308 2.453792 7.290409 1.413351 9.108254 1.415481 8.392044 0.000000 3.878132 4.066664 2.164234 4.607377 1.105927 5.947647 3.429811 2.704668 4.818123 2.166242 6.813793 5.055120 3.453515 8.000149 2.643997 6.739655 4.617840 8.964005 4.052863 7.855739 4.862748 8.902569 0.000000 2.488826 4.523601 2.124731 4.057222 1.105977 5.087644 2.623962 3.360598 4.772255 2.163861 5.900726 5.828621 2.780633 7.231899 3.336584 5.649589 4.138245 8.168690 4.535049 6.803452 4.859347 7.985394 1.791588 0.000000 2.488916 4.523592 4.057253 2.124740 5.087707 1.105975 2.624039 4.772276 3.360556 5.901029 2.163863 5.828326 5.649994 3.336644 7.232268 2.780568 6.803982 4.535095 8.169180 4.138205 7.985955 4.859353 5.909295 4.785213 0.000000 3.878194 4.066644 4.607413 2.164224 5.947715 1.105927 3.429880 4.818143 2.704597 6.813959 2.166246 5.054634 6.739771 2.644012 8.000422 3.453504 7.855923 4.052871 8.964322 4.617830 8.902848 4.862747 6.626741 5.909363 1.791596 0.000000 4.581849 2.110431 2.170298 3.903515 2.776418 5.425835 3.486373 1.094374 3.363718 3.443177 6.197832 2.630168 4.529668 7.044356 3.653201 6.467989 5.521551 8.002001 4.832542 7.496047 5.654318 8.207239 2.566550 3.755997 5.855342 5.876199 0.000000 4.581865 2.110424 3.903514 2.170310 5.425838 2.776461 3.486401 3.363705 1.094381 6.197900 3.443449 2.629617 6.467908 3.653347 7.044611 4.530122 7.496028 4.832802 8.002274 5.522054 8.207388 5.654740 5.876171 5.855329 3.755965 2.566448 4.216648 0.000000 6.128070 2.121641 4.003801 4.527933 5.018250 5.866344 4.855207 2.633139 3.351258 5.722850 6.635783 1.102119 6.651526 7.073745 5.884542 7.300789 7.571402 8.064444 6.910461 8.261301 7.691245 8.613405 4.813550 5.882842 6.571030 5.919416 2.351559 3.616945 0.000000 6.059150 2.141036 4.247576 4.244183 5.431910 5.426436 4.806204 3.013597 3.009033 5.807182 5.801029 1.105447 6.419241 6.026515 6.034902 6.415117 7.153586 6.805483 6.813717 7.149119 7.337350 7.330977 5.549643 6.321133 6.316764 5.542649 3.067807 3.059886 1.796047 0.000000 6.128607 2.121848 4.526925 4.005657 5.864507 5.021079 4.855657 3.349750 2.635614 6.635683 5.728307 1.102168 7.302100 5.891308 7.073575 6.657331 8.263603 6.918493 8.065468 7.578570 8.615543 7.699409 5.916002 6.568936 5.884337 4.815912 3.614294 2.356013 1.786371 1.796147 0.000000 2.492585 5.190469 3.138555 4.247827 2.743845 4.943883 3.005472 4.309843 5.142860 2.170807 5.037844 6.489321 1.096069 6.324622 3.430667 4.217674 2.187275 6.858576 3.922373 4.978291 3.451676 6.280906 3.792807 2.641155 4.762483 6.011086 4.861968 6.121915 6.862289 6.591192 7.279793 0.000000 5.514581 5.209613 6.172179 3.758436 7.559079 2.767470 5.074188 6.185407 3.901753 8.075910 2.179523 5.831155 7.768921 1.097920 9.154916 3.438807 8.594067 2.178081 9.867763 3.916679 9.613615 3.441954 8.327647 7.684639 3.620877 2.392722 7.178624 3.323915 6.886152 5.917389 5.503861 7.093419 0.000000 5.514787 5.209901 3.758632 6.172485 2.767476 7.559377 5.074405 3.901972 6.185742 2.179521 8.076188 5.832004 3.438805 9.155023 1.097920 7.769371 3.916681 9.867864 2.178082 8.594477 3.441954 9.613849 2.392691 3.620779 7.684936 8.327942 3.324022 7.178981 5.497639 5.927180 6.884829 4.337086 9.601570 0.000000 2.492249 5.190841 4.247926 3.138745 4.943892 2.743852 3.005489 5.143113 4.310209 5.038234 2.170802 6.489611 4.218058 3.430665 6.325268 1.096068 4.978964 3.922374 6.859426 2.187280 6.281779 3.451678 6.011074 4.762135 2.641031 3.792786 6.122154 4.862438 7.278408 6.588889 6.866925 3.281821 4.337084 7.094032 0.000000 4.935522 6.977041 5.263425 6.362839 4.734881 6.986001 5.330380 6.130954 7.062069 3.448674 6.643476 8.032693 2.174782 7.705158 3.915045 5.532466 1.096242 7.823187 3.437835 5.692397 2.179888 6.907262 5.582688 4.869234 6.943387 8.067996 6.438104 7.939693 8.394289 7.825430 8.927253 2.517825 8.618529 5.012891 4.810773 0.000000 6.966875 6.983126 7.776094 5.649166 9.024772 4.743582 6.714011 7.847438 5.843032 9.162947 3.453008 7.501297 8.555713 2.179715 10.156762 3.922716 9.029860 1.096368 10.561695 3.439266 10.036809 2.179637 9.910918 9.194392 5.459605 4.736192 8.773684 5.361953 8.597516 7.256812 7.318078 7.919474 2.504842 10.774955 5.018680 8.800126 0.000000 6.967228 6.983292 5.649307 7.776456 4.743586 9.025193 6.714291 5.843078 7.847764 3.453010 9.163359 7.501917 3.922716 10.156922 2.179717 8.556404 3.439268 10.561850 1.096368 9.030516 2.179634 10.037184 4.736182 5.459540 9.194898 9.911285 5.361778 8.774053 7.309595 7.266123 8.598406 5.018680 10.774951 2.504846 7.920414 4.346549 11.438272 0.000000 4.935090 6.977377 6.362768 5.263535 6.985794 4.734890 5.330251 7.062194 6.131317 6.643550 3.448672 8.032975 5.532329 3.915045 7.705614 2.174782 5.692569 3.437835 7.823860 1.096243 6.907844 2.179887 8.067850 6.942813 4.869171 5.582675 7.939803 6.438669 8.924244 7.822270 8.401416 4.810135 5.012891 8.619048 2.517831 5.119417 4.346550 8.800985 0.000000 6.753915 7.722396 6.229167 7.859372 5.475385 8.797154 6.820134 6.739634 8.215544 3.944366 8.572933 8.463626 3.447123 9.539598 3.444249 7.641001 2.183977 9.669486 2.181194 7.799933 1.096040 8.854244 5.938342 5.934374 8.901683 9.809389 6.636769 9.101579 8.582491 8.119234 9.496941 4.359402 10.354925 4.347992 7.014245 2.514556 10.560833 2.513567 7.308913 0.000000 6.753477 7.722495 7.859105 6.229146 8.796767 5.475389 6.819889 8.215413 6.739825 8.572652 3.944365 8.463504 7.640405 3.444249 9.539662 3.447124 7.799459 2.181195 9.669640 2.183976 8.854171 1.096040 9.809085 8.901064 5.934380 5.938340 9.101412 6.637213 9.494230 8.112953 8.591224 7.013272 4.347991 10.355145 4.359406 7.308180 2.513569 10.561191 2.514556 9.198675 0.000000 C20H19NO 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 0 270.22009999999983 AuxInfo=1/0/N:12,21,22,17,19,18,20,13,15,14,16,5,6,8,9,10,11,3,4,7,2,1/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1/rA:41O1NC3C3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3s4;s2s3;s2s4;s5;s6;s2;s10;s11;s10;s11;s13;s14;s15;s16;s17s19;s18s20;s5;s5;s6;s6;s8;s9;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3757894 0.1803819 0.1435678 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= 14535 NPrTT= 74439 LenC2= 12705 LenP2D= 40100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 8.32D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 246 247 248 248 248 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -901.914077561857 -901.236035493590 0.678042068267 -902.006043893098 -0.770008399508 -902.269665013813 -0.263621120715 -902.265668074312 0.003996939500 -902.293567823897 -0.027899749584 -902.294116192815 -0.000548368919 -902.294186641547 -0.000070448732 -902.294216850512 -0.000030208965 -902.294226712788 -0.000009862276 -902.294239928483 -0.000013215695 -902.294243857956 -0.000003929473 -902.294422166286 -0.000178308330 -902.294427714913 -0.000005548627 -902.294427346761 0.000000368152 -902.294427802471 -0.000000455711 -902.294427813556 -0.000000011084 -902.294427814978 -0.000000001422 -902.294427815179 -0.000000000201 -902.294427815199 -0.000000000020 -902.294427815 20 8.975771415937e+02 -5.363402922612e+03 1.930753565764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221848 IEndB= 221848 NGot= 402653184 MDV= 402514799 LenX= 402514799 LenY= 402447794 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. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 5.41D+02 1.21D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 2.07D+02 2.61D+00. 123 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 8.34D-01 9.87D-02. 123 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 3.10D-04 1.64D-03. 83 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 4.13D-08 2.46D-05. 6 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 4.31D-12 1.68D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.96D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 584 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.724 0.005 238.672 -0.010 -4.056 164.965 407.899 0.001 493.047 -0.021 -58.568 361.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5760.900S Mon Mar 5 21:47:50 2018 -18.71169 -14.08021 -9.96277 -9.95949 -9.95629 -9.95627 -9.91788 -9.91785 -9.90657 -9.90657 -9.89855 -9.89854 -9.89788 -9.89788 -9.89641 -9.89641 -9.89574 -9.89574 -9.89473 -9.89473 -9.88725 -9.88725 -0.92284 -0.90165 -0.76888 -0.76881 -0.74691 -0.73414 -0.69335 -0.68454 -0.66239 -0.66230 -0.65769 -0.63269 -0.60581 -0.55774 -0.55646 -0.53511 -0.53395 -0.51741 -0.51021 -0.48209 -0.47292 -0.44977 -0.44736 -0.43980 -0.41711 -0.40270 -0.40269 -0.39821 -0.39762 -0.39592 -0.38275 -0.37688 -0.37040 -0.36240 -0.36235 -0.35969 -0.34873 -0.34203 -0.33909 -0.31888 -0.31612 -0.30581 -0.30388 -0.30210 -0.29475 -0.29130 -0.28462 -0.28265 -0.24103 -0.21544 -0.21505 -0.21001 -0.20798 -0.18540 -0.17821 -0.05848 -0.05167 -0.02861 -0.02674 -0.02643 -0.02177 0.04257 0.06339 0.07008 0.09166 0.10141 0.10491 0.10578 0.11056 0.11110 0.11664 0.12545 0.13224 0.13498 0.14023 0.14041 0.14596 0.14603 0.14819 0.15825 0.16171 0.16431 0.16744 0.17978 0.18457 0.19038 0.19147 0.20594 0.20708 0.21724 0.21980 0.22309 0.23145 0.23412 0.24396 0.24429 0.24586 0.26355 0.26897 0.27348 0.28384 0.28401 0.28990 0.29229 0.29984 0.30375 0.30645 0.31456 0.32141 0.33308 0.33350 0.34178 0.34563 0.35084 0.35424 0.35662 0.35864 0.36635 0.37058 0.37854 0.37921 0.38285 0.39063 0.39294 0.39789 0.40031 0.40274 0.40868 0.41067 0.41555 0.41737 0.42392 0.42466 0.43412 0.43613 0.45142 0.45633 0.46628 0.47220 0.47686 0.49256 0.49622 0.49956 0.50205 0.51346 0.53337 0.55204 0.55715 0.55950 0.57503 0.57935 0.60033 0.60787 0.60931 0.62162 0.63911 0.64004 0.64663 0.64991 0.66034 0.67029 0.68552 0.69151 0.69940 0.72212 0.72970 0.75337 0.75879 0.81031 0.81749 0.82820 0.84143 0.86365 0.88740 0.90378 0.90657 0.91112 0.92037 0.92106 0.94243 0.94482 0.96594 0.98002 1.00766 1.00892 1.02051 1.02081 1.02789 1.05063 1.05525 1.07030 1.08452 1.08508 1.11216 1.12580 1.13083 1.14727 1.15354 1.17741 1.19227 1.19570 1.20712 1.23344 1.28206 1.28884 1.32228 1.34417 1.35261 1.39389 1.43251 1.48786 1.51190 1.51504 1.79001 22.27762 22.35081 22.39748 22.51445 22.55307 22.55997 22.56155 22.56332 22.56971 22.62209 22.64896 22.65409 22.67932 22.68188 22.69002 22.69726 22.71293 22.73291 22.79069 22.79930 31.46759 41.62314 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O N C C C 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 -0.302459 -0.074258 0.336548 0.336643 -0.708512 -0.708516 -0.003928 -0.344926 -0.344754 0.483214 0.483160 -0.605431 -0.378618 -0.440017 -0.440053 -0.378609 -0.230514 -0.223866 -0.223860 -0.230521 -0.246675 -0.246669 0.199640 0.259563 0.259555 0.199634 0.253153 0.253232 0.237371 0.254884 0.237578 0.282625 0.219305 0.219308 0.282651 0.222630 0.220020 0.220019 0.222631 0.224412 0.224413 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 22 O N C C C C C C C C C C C C C C C C C C C C -0.302459 -0.074258 0.336548 0.336643 -0.249310 -0.249327 -0.003928 -0.091773 -0.091522 0.483214 0.483160 0.124402 -0.095993 -0.220712 -0.220745 -0.095958 -0.007884 -0.003847 -0.003842 -0.007890 -0.022262 -0.022256 0.00000 1.43069978e-04 2.14234474e+00 -1.82924995e+00 2.45724110e+02 5.14433566e-03 2.38672252e+02 -9.82616313e-03 -4.05602510e+00 1.64965045e+02 -4.5492 -0.0007 -0.0003 0.0004 5.5435 7.5756 14.3808 19.3453 39.1059 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2915 18.2459 39.0808 40.3171 40.3906 44.7832 71.0920 107.8909 150.7257 184.7834 188.5129 211.7328 225.1891 259.3389 317.2931 322.3124 344.1422 374.8633 404.0779 404.5899 445.6959 451.6574 473.6778 474.7125 508.1829 527.8979 561.1401 586.7686 615.8610 616.8260 629.7414 637.8363 706.9901 707.3509 754.8997 758.3149 769.9080 781.1074 804.5921 829.2169 856.1655 858.6651 875.6025 883.8952 904.5630 913.8319 934.0227 936.6680 974.0605 979.7237 980.6361 987.9270 988.7120 990.7797 999.5002 1002.2312 1027.2587 1027.4627 1076.2096 1080.0882 1089.7694 1114.0166 1147.9642 1169.1643 1170.3716 1177.5533 1187.6688 1187.6745 1193.8780 1204.9565 1206.3169 1230.5945 1270.5446 1302.9745 1306.5335 1329.7532 1330.2792 1373.5725 1373.6938 1381.6868 1385.3576 1437.9346 1439.6445 1444.0928 1444.3866 1451.3426 1456.5061 1472.6596 1480.5477 1481.2332 1493.3972 1513.7292 1565.3148 1591.6009 1591.6948 1611.1081 1611.9987 1648.5764 2989.7677 2994.9166 2995.1750 3055.4539 3055.5552 3082.7838 3106.7729 3106.8133 3112.0200 3121.0551 3121.2500 3132.9353 3133.2630 3144.0057 3144.7602 3145.9131 3151.8785 3159.0547 3159.4133 5.1565 3.8793 4.9386 3.7468 1.8928 1.4943 4.7056 8.1927 3.9496 4.2668 4.1567 4.7465 4.3313 4.8029 2.4768 6.7298 1.9778 2.5621 2.8533 2.8626 4.0892 4.3487 3.6247 4.8092 3.5397 4.2152 5.2214 4.5724 5.8833 6.2996 4.1497 4.2002 1.7538 1.8607 2.1401 1.9926 4.9796 4.3668 2.9735 3.8215 1.2523 1.2559 1.5554 1.4312 1.7628 1.8384 1.7155 1.6468 3.7741 1.3716 1.3646 5.0012 6.0028 4.6978 1.3176 1.3685 2.2367 2.2483 1.6393 1.6090 1.5095 1.3211 1.7979 1.0662 1.0620 1.1155 1.1696 1.1601 1.3424 2.5369 2.3019 2.1964 3.0435 1.4125 1.7944 1.2764 1.2770 2.1764 2.5103 5.8680 3.4264 2.4498 2.0720 2.3950 1.2722 1.1778 1.1783 1.0462 2.3237 2.1894 1.2731 4.8226 6.6892 6.0577 6.0645 6.0589 5.9721 5.8521 1.0362 1.0588 1.0587 1.1024 1.1024 1.0994 1.0870 1.0870 1.1019 1.0863 1.0863 1.0920 1.0920 1.0959 1.0958 1.0922 1.0946 1.1016 1.1015 0.0006 0.0008 0.0044 0.0036 0.0018 0.0018 0.0140 0.0562 0.0529 0.0858 0.0870 0.1254 0.1294 0.1903 0.1469 0.4119 0.1380 0.2121 0.2745 0.2761 0.4786 0.5227 0.4792 0.6385 0.5386 0.6921 0.9687 0.9275 1.3147 1.4122 0.9696 1.0068 0.5165 0.5485 0.7185 0.6751 1.7391 1.5698 1.1342 1.5482 0.5409 0.5456 0.7026 0.6588 0.8498 0.9045 0.8818 0.8513 2.1098 0.7757 0.7732 2.8759 3.4574 2.7170 0.7755 0.8099 1.3906 1.3984 1.1187 1.1059 1.0562 0.9660 1.3960 0.8587 0.8571 0.9113 0.9720 0.9642 1.1274 2.1702 1.9736 1.9597 2.8947 1.4129 1.8047 1.3298 1.3314 2.4193 2.7909 6.6002 3.8744 2.9844 2.5302 2.9427 1.5638 1.4617 1.4728 1.3368 3.0011 2.8302 1.6728 6.5107 9.6566 9.0413 9.0525 9.2661 9.1434 9.3710 5.4574 5.5955 5.5956 6.0639 6.0641 6.1557 6.1814 6.1815 6.2877 6.2345 6.2354 6.3148 6.3162 6.3826 6.3851 6.3685 6.4067 6.4769 6.4781 0.0894 0.3557 5.0780 0.1770 1.3830 0.3176 1.3167 4.3184 2.9670 0.3787 3.2191 2.0767 2.1806 3.1772 0.0503 0.5606 1.9475 11.1077 0.2026 0.2174 0.5761 0.0640 5.7623 16.0755 7.8934 14.2701 1.9723 0.0329 3.0093 1.5072 23.8695 14.0934 46.0529 66.1768 23.8450 59.2145 1.7211 2.9372 2.0395 14.2834 0.1465 1.8880 0.1252 28.2487 2.2866 1.2617 5.8643 1.3810 3.7899 0.1422 1.0188 0.0461 0.1376 0.2095 1.4037 3.6719 7.5801 12.0405 15.0437 10.9838 14.4594 18.0762 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