Gaussian 09 GINC-KIMIK2026 CBGUSER 000023146 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 286.2194999999998 0 1 AuxInfo=1/0/N:14,10,19,20,8,23,22,16,21,18,17,13,6,9,5,15,12,7,11,4,3,1,2/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:50OO1NCCCC3CCCC3C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s3s6;s5;s1s2s4;s7;s7;s8;s12;s13;s12;s15s16;s3;s3;s15;s17;s21s22;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s13;s14;s14;s14;s16;s17;s18;s1;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18069.inp" -scrdir="/scratch/" chk=000023146.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000023146 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 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 23 11 41 11 9 19 20 5 6 7 11 8 10 24 9 25 26 12 13 14 27 28 29 30 31 32 33 15 17 16 34 35 36 37 18 21 18 38 22 39 40 42 43 44 45 46 47 23 48 23 49 50 1.3585 0.9809 1.2266 1.4607 1.4631 1.463 1.5972 1.5784 1.5539 1.5574 1.553 1.5405 1.0879 1.5387 1.0961 1.0936 1.3755 1.3703 1.5253 1.0951 1.0945 1.0878 1.0976 1.0958 1.0939 1.0859 1.4153 1.4045 1.3918 1.0791 1.0945 1.0953 1.0938 1.4045 1.4044 1.3952 1.0864 1.3951 1.0811 1.0881 1.0973 1.0961 1.0944 1.0957 1.0961 1.0958 1.3951 1.088 1.3917 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 11 9 9 19 5 5 5 6 6 7 4 4 4 8 8 10 4 4 4 9 9 25 4 4 12 5 5 5 14 14 27 3 3 3 6 6 29 5 5 5 31 31 32 1 1 2 7 7 15 7 7 16 8 8 8 35 35 36 12 12 18 13 13 18 12 12 22 15 15 16 3 3 3 42 42 43 3 3 3 45 45 46 15 15 23 17 17 23 21 21 22 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 41 19 20 20 6 7 11 7 11 11 8 10 24 10 24 24 9 25 26 25 26 26 12 13 13 14 27 28 27 28 28 6 29 30 29 30 30 31 32 33 32 33 33 2 4 4 15 17 17 16 34 34 35 36 37 36 37 37 18 21 21 18 38 38 22 39 39 16 40 40 42 43 44 43 44 44 45 46 47 46 47 47 23 48 48 23 49 49 22 50 50 111.8674 110.5075 110.5264 110.3939 107.8829 109.1774 111.1352 113.4669 104.384 110.7137 113.7481 113.7479 111.5614 109.9215 104.2314 102.6624 115.4675 111.3807 105.8634 109.5543 107.7572 106.29 120.0271 115.2129 124.7599 113.6106 109.8589 110.8764 107.3985 107.7992 107.0249 109.9779 108.8274 107.9044 116.4502 108.8184 104.4465 110.3172 111.9984 115.7129 106.1577 103.1014 108.7955 120.767 114.3754 124.7505 117.2808 123.4453 119.2739 117.9575 126.9248 114.2894 111.3817 109.6723 111.8787 107.8042 109.0466 106.8749 119.2821 119.2741 121.4438 120.0408 120.1031 119.8172 120.6772 124.9597 114.1111 120.6788 120.5358 118.7835 110.2321 112.8117 112.0088 107.3167 104.4503 109.5898 110.6815 112.2167 110.5983 108.3976 106.3971 108.3382 120.6818 120.5309 118.7873 120.0482 120.0319 119.9074 120.0447 119.9458 120.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 19 19 19 20 20 20 9 9 9 20 20 20 9 9 9 19 19 19 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 6 6 11 11 5 5 6 6 7 7 4 4 4 10 10 10 24 24 24 4 4 4 8 8 8 24 24 24 4 4 4 25 25 25 26 26 26 4 4 13 13 4 4 12 12 5 5 5 27 27 27 28 28 28 7 7 17 17 7 7 15 15 7 7 34 34 12 12 21 21 12 12 18 18 13 13 38 38 12 12 39 39 15 15 48 48 17 17 49 49 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 22 11 11 9 9 9 9 9 9 19 19 19 19 19 19 20 20 20 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 2 4 6 29 30 6 29 30 42 43 44 42 43 44 45 46 47 45 46 47 8 10 24 8 10 24 8 10 24 9 25 26 9 25 26 9 25 26 12 13 12 13 12 13 1 2 1 2 1 2 14 27 28 14 27 28 14 27 28 31 32 33 31 32 33 31 32 33 3 29 30 3 29 30 3 29 30 15 17 15 17 16 34 16 34 35 36 37 35 36 37 35 36 37 18 21 18 21 22 39 22 39 18 38 18 38 16 40 16 40 23 48 23 48 15 40 15 40 23 49 23 49 22 50 22 50 21 50 21 50 -1.3772 -177.7882 -58.7621 172.5791 59.8019 178.7369 50.0781 -62.6991 -169.6866 -49.742 74.4753 -47.1081 72.8365 -162.9462 -59.4292 61.8082 -177.0893 178.0034 -60.7593 60.3432 -67.1592 59.7294 175.283 56.568 -176.5433 -60.9897 178.9754 -54.1359 61.4177 -177.7903 56.4356 -58.6777 61.1206 -64.6534 -179.7668 -59.5035 174.7224 59.609 62.6477 -117.3419 -176.9934 3.017 -60.0123 119.9981 -155.2673 28.4862 88.6918 -87.5547 -33.7535 150.0 -177.5303 -57.2093 60.885 53.6094 173.9303 -67.9754 -55.8087 64.5123 -177.3934 173.7754 -68.2146 57.2516 -57.3641 60.6459 -173.888 53.0883 171.0983 -63.4356 -179.7592 -55.3996 62.2406 -53.055 71.3046 -171.0552 62.1783 -173.4621 -55.8219 179.9985 0.0037 -0.0129 179.9923 -179.9786 11.0891 0.0324 -168.9 50.0781 169.3328 -72.258 -71.6228 47.6319 166.0411 173.3625 -67.3828 51.0264 -0.0131 -179.9889 179.9819 0.0061 -179.9968 6.1188 0.0085 -173.8759 -0.0254 -177.754 170.2817 -7.447 0.0189 179.5103 179.9941 -0.5145 -0.0243 179.9188 -179.9996 -0.0564 0.0008 -179.4994 177.7359 -1.7643 -0.0051 -178.7179 174.5058 -4.207 0.028 179.7005 -179.9161 -0.2436 -0.0131 -179.6855 178.7013 -0.971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 300 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 50 50 50 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= 18528 NPrTT= 93229 LenC2= 16707 LenP2D= 52572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.49D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00228 0.00251 0.00315 0.00395 0.00475 0.00672 0.00781 0.00810 0.00865 0.01612 0.01676 0.01989 0.02029 0.02064 0.02089 0.02093 0.02104 0.02152 0.02163 0.02165 0.02170 0.02181 0.02247 0.02281 0.02351 0.02537 0.02811 0.03211 0.03564 0.04125 0.04387 0.04744 0.04776 0.04864 0.05096 0.05205 0.05404 0.05448 0.05559 0.05623 0.05757 0.06387 0.07075 0.07092 0.07317 0.07456 0.07524 0.08022 0.08477 0.09080 0.09424 0.12181 0.12686 0.12931 0.14776 0.15492 0.15706 0.15926 0.15988 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16009 0.16042 0.16064 0.16091 0.16135 0.16886 0.17581 0.17940 0.18209 0.19445 0.20222 0.21858 0.22009 0.22310 0.22619 0.23433 0.24293 0.24611 0.24673 0.24924 0.25477 0.25969 0.26574 0.28005 0.28515 0.28868 0.29274 0.30384 0.31045 0.33618 0.33942 0.33980 0.34010 0.34108 0.34133 0.34140 0.34155 0.34183 0.34224 0.34275 0.34302 0.34331 0.34354 0.34398 0.34517 0.34690 0.35001 0.35040 0.35061 0.35233 0.35238 0.35263 0.35388 0.35616 0.35917 0.36166 0.36539 0.36859 0.37314 0.39226 0.41456 0.42966 0.43977 0.44356 0.45714 0.45946 0.46475 0.46510 0.47625 0.50323 0.51301 0.52463 0.57383 0.91552 RFO step: Lambda=-1.71568369D-07. 1 2 3 0.00199270 0.00000153 0.00000000 0.00000062 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 2.64974 1.88311 2.36944 2.80871 2.79445 2.79401 3.02616 2.97709 2.93702 2.91966 2.94141 2.93150 2.09434 2.93244 2.08897 2.08402 2.74869 2.65113 2.92007 2.08742 2.09689 2.08219 2.11638 2.08680 2.09044 2.08069 2.74832 2.71943 2.69772 2.06806 2.09174 2.08925 2.08693 2.70719 2.71161 2.63004 2.07020 2.63928 2.06466 2.07219 2.08772 2.11727 2.08495 2.08709 2.11620 2.08833 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2.09410 2.09499 2.10052 2.07841 2.10426 2.12683 2.10085 2.05550 2.09421 2.07722 2.11176 1.91335 1.96997 1.92500 1.88646 1.88241 1.88417 1.91292 1.97903 1.91390 1.88515 1.88791 1.88259 2.11552 2.06530 2.10236 2.10624 2.08764 2.08930 2.08255 2.10523 2.09541 -0.01847 -3.12789 -1.16580 3.00543 0.97663 2.90715 0.79519 -1.23361 3.07665 -1.10270 1.00642 -0.99290 1.11093 -3.06313 -0.98636 1.12153 -3.05634 3.07305 -1.10224 1.00308 -1.36092 0.84299 2.89517 0.79671 3.00063 -1.23038 2.91295 -1.16632 0.88587 -3.11045 1.05040 -0.94634 1.04140 -1.08094 -3.07768 -1.05608 3.10476 1.10802 1.19599 -1.88007 -2.96846 0.23866 -0.91610 2.29103 -2.87211 0.30466 1.36803 -1.73838 -0.75682 2.41996 -3.04620 -0.92849 1.10386 1.00025 3.11796 -1.13288 -1.02599 1.09173 3.12407 2.86236 -1.34992 0.79234 -1.20520 0.86570 3.00797 0.81878 2.88968 -1.25124 -2.47014 -0.38569 1.65331 -0.35303 1.73142 -2.51277 1.66989 -2.52885 -0.48985 -3.07840 0.06109 -0.00131 3.13818 3.07871 -0.06799 0.00062 3.13710 0.95716 3.03879 -1.14975 -1.17214 0.90949 3.00414 3.09515 -1.10641 0.98824 0.00128 3.14016 -3.13836 0.00052 -3.14014 0.00649 -0.00060 -3.13716 0.00016 -3.14079 -3.13646 0.00577 -0.00051 3.13984 -3.13940 0.00096 -0.00145 3.14048 3.13743 -0.00382 -0.00021 -3.14054 3.14073 0.00040 0.00156 -3.13954 3.13825 -0.00286 0.00237 -3.14056 -3.13957 0.00068 -0.00243 3.14050 3.13867 -0.00158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000017 0.008463 0.001993 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.105367e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 22 22 23 11 41 11 9 19 20 5 6 7 11 8 10 24 9 25 26 12 13 14 27 28 29 30 31 32 33 15 17 16 34 35 36 37 18 21 18 38 22 39 40 42 43 44 45 46 47 23 48 23 49 50 1.4022 0.9965 1.2539 1.4863 1.4788 1.4785 1.6014 1.5754 1.5542 1.545 1.5565 1.5513 1.1083 1.5518 1.1054 1.1028 1.4545 1.4029 1.5452 1.1046 1.1096 1.1018 1.1199 1.1043 1.1062 1.1011 1.4543 1.4391 1.4276 1.0944 1.1069 1.1056 1.1044 1.4326 1.4349 1.3918 1.0955 1.3966 1.0926 1.0966 1.1048 1.1204 1.1033 1.1044 1.1198 1.1051 1.3944 1.0969 1.4284 1.0957 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 11 9 9 19 5 5 5 6 6 7 4 4 4 8 8 10 4 4 4 9 9 25 4 4 12 5 5 5 14 14 27 3 3 3 6 6 29 5 5 5 31 31 32 1 1 2 7 7 15 7 7 16 8 8 8 35 35 36 12 12 18 13 13 18 12 12 22 15 15 16 3 3 3 42 42 43 3 3 3 45 45 46 15 15 23 17 17 23 21 21 22 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 41 19 20 20 6 7 11 7 11 11 8 10 24 10 24 24 9 25 26 25 26 26 12 13 13 14 27 28 27 28 28 6 29 30 29 30 30 31 32 33 32 33 33 2 4 4 15 17 17 16 34 34 35 36 37 36 37 37 18 21 21 18 38 38 22 39 39 16 40 40 42 43 44 43 44 44 45 46 47 46 47 47 23 48 48 23 49 49 22 50 50 108.5189 112.8908 111.8228 111.4613 108.7267 109.9934 109.7035 112.5264 105.6729 110.109 111.7975 113.9966 106.1705 110.5339 106.8306 107.0431 117.3666 107.3315 107.3312 107.9166 109.6811 106.72 121.5144 120.0036 118.3775 113.3755 109.6229 109.6363 108.4438 109.1315 106.3867 111.1264 107.7284 111.454 110.3758 109.7251 106.3037 109.5696 111.7816 111.6434 107.1792 107.2101 109.255 120.1333 112.1177 127.7206 119.1163 123.9362 116.9474 122.1832 120.3301 117.486 110.9131 110.4567 112.2111 107.6437 107.8709 107.5631 119.9809 119.9827 120.0362 120.3532 119.0805 120.5662 121.8598 120.3666 117.773 119.9888 119.0147 120.9965 109.6194 112.8715 110.2959 108.0864 107.8581 107.9565 109.6101 113.3877 109.6613 108.0068 108.1664 107.8619 121.2114 118.3317 120.4569 120.6778 119.6125 119.7096 119.3208 120.6207 120.0585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 41 41 19 19 19 20 20 20 9 9 9 20 20 20 9 9 9 19 19 19 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 6 6 11 11 5 5 6 6 7 7 4 4 4 10 10 10 24 24 24 4 4 4 8 8 8 24 24 24 4 4 4 25 25 25 26 26 26 4 4 13 13 4 4 12 12 5 5 5 27 27 27 28 28 28 7 7 17 17 7 7 15 15 7 7 34 34 12 12 21 21 12 12 18 18 13 13 38 38 12 12 39 39 15 15 48 48 17 17 49 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 22 22 22 11 11 9 9 9 9 9 9 19 19 19 19 19 19 20 20 20 20 20 20 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 2 4 6 29 30 6 29 30 42 43 44 42 43 44 45 46 47 45 46 47 8 10 24 8 10 24 8 10 24 9 25 26 9 25 26 9 25 26 12 13 12 13 12 13 1 2 1 2 1 2 14 27 28 14 27 28 14 27 28 31 32 33 31 32 33 31 32 33 3 29 30 3 29 30 3 29 30 15 17 15 17 16 34 16 34 35 36 37 35 36 37 35 36 37 18 21 18 21 22 39 22 39 18 38 18 38 16 40 16 40 23 48 23 48 15 40 15 40 23 49 23 49 22 50 22 50 21 50 21 -1.0261 -179.2334 -66.761 172.2148 55.9643 166.5921 45.568 -70.6826 176.2509 -63.2132 57.6344 -56.9101 63.6258 -175.5266 -56.5023 64.2698 -175.1069 176.0785 -63.1494 57.4739 -77.8967 48.3696 165.958 45.7322 171.9985 -70.4132 166.9913 -66.7424 50.846 -178.1514 60.2203 -54.1792 59.7453 -61.883 -176.2826 -60.45 177.9217 63.5221 68.5015 -107.7216 -170.1147 13.6622 -52.5146 131.2623 -164.5848 17.3753 78.3714 -99.6685 -43.3952 138.5649 -174.4812 -53.1477 63.2896 57.3843 178.7178 -64.8449 -58.7378 62.5957 179.033 164.0294 -77.3099 45.4163 -69.0454 49.6153 172.3416 46.9444 165.6051 -71.6686 -141.6496 -22.1939 94.6333 -20.3249 99.1308 -144.0419 95.5723 -144.972 -28.1447 -176.3658 3.5065 -0.0832 179.7891 176.3903 -3.9064 0.0497 179.753 54.8579 174.1231 -65.8642 -67.1352 52.13 172.1427 177.3672 -63.3676 56.6452 0.0689 179.9135 -179.8122 0.0324 -179.9114 0.3753 -0.0365 -179.7498 0.0008 -179.9672 -179.7105 0.3214 -0.0187 179.9032 -179.8632 0.0587 -0.0847 179.9352 179.7598 -0.2203 -0.0169 -179.9371 179.9507 0.0305 0.0902 -179.8842 179.8106 -0.1638 0.136 -179.938 -179.8843 0.0417 -0.1388 179.9348 179.8356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:14,10,19,20,8,23,22,16,21,18,17,13,6,9,5,15,12,7,11,4,3,1,2/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:50OO1NCCCC3CCCC3C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s3s6;s5;s1s2s4;s7;s7;s8;s12;s13;s12;s15s16;s3;s3;s15;s17;s21s22;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s13;s14;s14;s14;s16;s17;s18;s1;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.248302 0.000000 4.432693 4.955726 0.000000 2.453081 2.471391 3.899661 0.000000 3.789111 2.935793 5.017841 1.597248 0.000000 3.175466 3.199570 2.457094 1.578395 2.567264 0.000000 2.787409 3.679640 4.523139 1.553869 2.568326 2.619007 0.000000 5.046926 4.464126 5.398946 2.638380 1.553033 3.154237 3.057085 0.000000 3.055413 3.833254 1.460716 2.635868 3.989574 1.538750 3.197160 4.593215 0.000000 4.421455 2.802587 5.278245 2.627957 1.540503 3.067860 3.964339 2.532872 4.495474 0.000000 1.358526 1.226566 4.311976 1.557425 2.602052 2.477549 2.559688 4.001537 2.996587 3.069575 0.000000 3.183375 4.075369 5.852004 2.538801 3.114272 3.898604 1.375477 3.646137 4.472619 4.540248 3.099542 0.000000 3.555765 4.736302 4.045792 2.471113 3.552301 2.774862 1.370326 3.619030 2.940393 4.884310 3.562716 2.432897 0.000000 6.325482 5.387025 6.758572 4.006684 2.576000 4.548566 4.455520 1.525252 6.042300 2.979738 5.177280 4.770521 5.086316 0.000000 4.217816 5.434637 6.672594 3.824426 4.411003 4.996080 2.383156 4.631636 5.353605 5.892774 4.409533 1.415266 2.808550 5.683006 0.000000 4.491224 5.928244 5.145412 3.761911 4.713472 4.159354 2.367079 4.595926 4.142306 6.142878 4.729272 2.808783 1.391773 5.937576 2.432853 0.000000 3.332317 3.657189 6.649942 2.932241 3.074272 4.494088 2.448240 3.922525 5.241838 4.255627 3.039496 1.404470 3.724121 4.745402 2.432988 4.213181 0.000000 4.765297 6.217621 6.359101 4.285353 5.059265 5.084688 2.732667 5.025212 5.203699 6.566625 5.069741 2.433101 2.414086 6.199131 1.404485 1.395201 3.712350 0.000000 4.914211 4.828182 1.463109 4.328857 5.167893 2.856380 5.338987 5.668724 2.402462 4.988213 4.538022 6.630413 5.143250 6.846567 7.639741 6.373159 7.195025 7.513367 0.000000 4.997471 5.906487 1.463024 5.037166 6.322232 3.765330 5.434437 6.751092 2.402665 6.641140 5.226967 6.687377 4.803306 8.157540 7.341549 5.665306 7.558132 6.883568 2.402703 0.000000 5.117574 6.232671 8.029459 4.971678 5.355337 6.279445 3.668329 5.609022 6.673363 6.776118 5.349875 2.432921 4.212871 6.427702 1.404391 3.723903 2.788763 2.450060 8.952572 8.672221 0.000000 4.422399 4.775621 8.006201 4.327305 4.329627 5.887746 3.711206 5.042883 6.581156 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8.508538 7.947185 7.574860 6.162564 8.224883 8.462639 7.050272 0.000000 5.450492 6.022533 2.174843 5.066570 5.977331 3.540163 5.869745 6.477410 2.806840 5.769771 5.412318 7.255599 5.604101 7.718893 8.188581 6.759960 7.979335 7.953486 1.120410 2.779378 9.553778 9.344991 10.071866 6.943119 3.689693 3.365705 6.929775 5.775397 3.752820 2.597752 6.794360 5.148412 5.609909 4.703656 8.473320 8.278044 7.602558 6.851813 7.612793 8.868794 5.958828 1.801221 0.000000 5.411823 5.659107 2.129757 4.226249 4.802247 2.675823 5.053249 5.012505 2.716675 4.606890 5.010941 6.495362 4.762572 6.154194 7.438691 5.976901 7.269470 7.197906 1.103307 3.402202 8.833242 8.660510 9.374511 5.869725 2.380063 2.525861 5.545819 4.179608 3.741422 3.047121 5.564660 3.823186 4.757136 3.814915 7.008832 6.627269 6.011005 6.098370 6.931441 8.138494 6.109312 1.784767 1.798557 0.000000 4.630502 6.429475 2.121772 4.889488 6.325723 4.033130 4.625920 6.618807 2.677669 7.015915 5.310743 5.717488 3.840873 8.143415 6.064485 4.347709 6.815809 5.453325 3.398016 1.104439 7.353889 7.951134 8.198732 7.046389 4.151922 4.805422 6.447208 6.148052 2.312635 3.184974 8.088750 6.795302 7.019709 3.231876 8.739270 8.524175 8.538616 4.213064 6.955171 6.109991 5.300446 3.665333 3.797596 4.231872 0.000000 5.002619 6.510620 2.180499 5.446266 6.824875 4.287217 5.662346 7.338977 2.803092 7.145574 5.610404 6.851573 5.155780 8.810536 7.461424 5.941106 7.744545 7.044004 2.782875 1.119846 8.750365 8.961409 9.426083 7.616088 4.580122 4.684807 7.415916 6.800181 2.965007 2.721840 8.246831 6.816177 6.957588 4.433287 9.441608 9.313317 9.003223 5.904367 7.647251 7.793013 5.476022 3.104172 2.651521 3.806913 1.799584 0.000000 6.000616 7.453703 2.122914 5.834943 7.060776 4.607700 5.816214 7.189973 3.409090 7.496677 6.429831 7.080606 4.933171 8.620462 7.490216 5.509736 8.197280 6.781109 2.674991 1.105094 8.851087 9.420731 9.723833 7.951231 4.464587 5.161171 7.181942 6.477675 3.584690 3.834287 8.555653 7.017576 7.566407 4.030392 9.381735 8.921638 8.856957 5.178607 8.241264 7.419725 6.673372 2.422759 3.112986 3.668541 1.789434 1.798458 0.000000 6.214886 7.258241 8.318659 6.085958 6.542608 7.281799 4.686768 6.421882 7.562832 8.068900 6.453369 3.485107 4.879813 7.198933 2.180819 4.073493 3.920629 2.686624 9.626535 8.661710 1.096860 3.438286 2.167446 6.116445 7.368318 8.196917 5.420447 7.058456 6.720780 8.287772 8.453398 8.687631 8.420489 5.946984 6.898390 7.301998 8.249570 4.779552 5.012457 2.433690 6.745160 10.213149 10.298974 9.586117 7.819033 9.332215 9.312124 0.000000 4.936257 4.710735 8.619540 5.098214 5.092106 6.653223 4.711115 5.786850 7.330669 6.153740 4.683018 3.465132 5.909885 6.245503 3.933149 6.190662 2.159496 5.365625 9.610504 9.339438 3.426737 1.095669 2.189105 4.131185 7.174443 7.079225 5.370633 6.777011 6.801806 7.623599 6.259113 7.154947 6.140048 6.861567 5.521254 6.890661 6.984408 7.268508 2.447200 5.966077 5.023621 10.526836 9.972753 9.322202 8.816339 9.701154 10.278787 4.342974 0.000000 6.284111 6.752799 9.435754 6.413998 6.600644 7.883374 5.434308 6.844288 8.364893 7.945525 6.348767 3.980415 6.196948 7.359422 3.460689 5.882629 3.442952 4.650123 10.631737 9.942486 2.167996 2.192683 1.095436 5.816038 8.202069 8.573483 6.066115 7.741188 7.618307 8.866884 8.127777 8.807538 8.126614 7.281728 6.728871 7.688607 8.312083 6.808196 4.321966 4.785701 6.533567 11.401622 11.149505 10.467800 9.205799 10.447439 10.763019 2.508309 2.520124 0.000000 0.3302024 0.2005168 0.1727741 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= 274 276 276 276 276 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 18528 NPrTT= 93229 LenC2= 16687 LenP2D= 52327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.62D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 275 275 275 276 276 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -981.661600855645 -981.840012634786 -0.178411779141 -982.023518622525 -0.183505987739 -980.196661450827 1.826857171697 -981.914422431325 -1.717760980498 -982.157362713728 -0.242940282403 -982.160410405051 -0.003047691323 -982.161661564394 -0.001251159343 -982.162009994829 -0.000348430435 -982.162021423926 -0.000011429097 -982.162040109678 -0.000018685752 -982.162039149253 0.000000960425 -982.162040743044 -0.000001593792 -982.162040765229 -0.000000022185 -982.162040852299 -0.000000087069 -982.162040853963 -0.000000001664 -982.162040854068 -0.000000000106 -982.162040854097 -0.000000000029 -982.162040854079 0.000000000018 -982.162040854 19 9.786858300055e+02 -6.400902808909e+03 2.382859386549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05189389e-02 4.94158811e-01 1.47923333e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 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 1 1 1 1 1 1 1 1 -0.008864960 0.031210718 -0.005746923 0.008052362 -0.030494199 0.029511396 0.007117433 0.001162936 -0.011115237 -0.005315469 -0.004550882 -0.005681797 0.012766205 -0.011045007 0.002291166 -0.012421561 0.006681418 0.009412466 0.077341232 -0.032631835 0.008920856 0.001323535 0.006083315 0.004912847 0.006088837 -0.008655097 0.005092738 0.004687345 -0.011355456 -0.007298011 -0.004552074 0.001676279 -0.033642000 -0.015564458 -0.000459796 0.006156466 -0.009502926 0.010285444 -0.022619452 0.000441080 -0.002298147 -0.003670017 -0.010971878 0.006686445 -0.003372766 -0.022457705 0.018949778 -0.009010964 -0.021357802 -0.012171049 0.023168924 0.009828248 0.018658175 -0.012442397 0.014486312 -0.002136830 -0.013061367 0.002241504 0.004913500 -0.009356607 -0.022006056 -0.003167888 0.007035672 0.015441209 -0.013103238 0.005417688 -0.017025013 0.018365136 -0.009874137 -0.011952018 0.006272510 0.005578745 -0.002513410 0.001620464 -0.005622310 0.002123043 -0.003901607 0.001682138 -0.003450281 0.007898877 -0.000105802 0.007666107 0.003890410 -0.002679365 -0.005994315 0.002598711 -0.005103301 -0.002264278 -0.002356609 0.016066814 -0.003773517 -0.004070258 -0.007530990 0.008324383 0.000109109 -0.002292919 0.001114319 0.007884488 0.008160751 0.008248576 -0.006427982 0.005038027 -0.005835159 -0.003804135 0.003546076 -0.002572679 0.000102028 -0.006723521 0.003034639 -0.005790455 0.001432548 0.001602709 0.005414158 -0.003423243 0.009490570 -0.002513135 -0.001480465 -0.005959713 0.002776711 -0.000297593 0.001604195 -0.003607611 0.011504656 0.004962926 0.004094641 -0.000714364 -0.001883616 -0.004191526 0.014324467 -0.004173950 -0.004892204 -0.000837144 -0.005369019 0.003725197 -0.001102449 0.001595252 0.002538577 0.015079511 0.005702570 -0.000816112 -0.001674307 -0.001677974 0.005437559 -0.002784794 -0.001248280 -0.004880018 0.003606864 -0.006576479 0.000284491 0.001323427 0.077341232 0.011828856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -982.203864993549 -982.203912696251 -0.000047702703 -982.203962144111 -0.000049447860 -982.203957261220 0.000004882891 -982.203963645823 -0.000006384602 -982.203963707514 -0.000000061691 -982.203963823708 -0.000000116194 -982.203963837636 -0.000000013929 -982.203963837856 -0.000000000219 -982.203963837984 -0.000000000129 -982.203963837987 -0.000000000002 -982.203963838 11 9.771240481767e+02 -6.351421201607e+03 2.359104109562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 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= 40470 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V -18.809002 -18.766631 -13.989723 -10.036887 -9.939928 -9.917553 -9.916498 -9.914328 -9.911909 -9.908925 -9.907862 -9.905078 -9.904732 -9.904685 -9.904449 -9.902711 -9.902256 -9.901944 -9.899612 -9.896385 -9.883664 -9.876097 -9.871181 -1.017892 -0.934736 -0.833715 -0.795594 -0.761788 -0.738110 -0.703092 -0.691650 -0.669328 -0.654427 -0.646926 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1.03697 0.50124 0.36431 0.24975 1.13252 0.85914 0.97335 0.85984 1.02240 1.12993 1.22843 0.37443 0.29080 0.35799 1.15943 0.83089 0.83341 0.74025 0.96207 0.89568 1.14239 0.13179 0.05155 0.35419 1.17437 0.81370 0.71560 0.64708 0.86492 0.88281 0.82473 0.01436 -0.00849 -0.03780 1.17438 0.81400 0.72196 0.60824 0.90158 0.82318 0.86527 0.08296 0.01106 0.01614 1.17428 0.81401 0.71922 0.70088 0.83700 0.90438 0.91992 0.12613 0.13051 0.24035 1.17439 0.81375 0.74733 0.45767 0.88899 0.85578 0.82907 -0.21949 -0.02148 0.10560 1.17429 0.81418 0.72248 0.63459 0.91469 0.88953 0.85183 0.18510 0.10990 0.08573 1.17434 0.81413 0.72755 0.65829 0.87702 0.89172 0.85727 0.13358 0.12298 0.12442 1.17422 0.81427 0.72087 0.73025 0.89153 0.88477 0.93816 0.19937 0.19246 0.26056 1.17472 0.81364 0.80547 0.31313 0.69413 0.79229 0.91913 0.21156 0.06145 0.15094 1.17434 0.81367 0.74652 0.51872 0.90708 0.86549 0.83216 -0.07081 -0.03448 0.08273 1.17435 0.81394 0.74962 0.58853 0.95012 0.85778 0.81873 0.22000 0.08541 0.15451 1.17425 0.81434 0.72277 0.70269 0.91062 0.88407 0.90790 0.22489 0.17102 0.21600 1.17435 0.81378 0.75386 0.46171 0.91468 0.86348 0.82805 -0.15008 -0.10698 0.05823 1.17439 0.81407 0.75056 0.55014 0.91891 0.86764 0.82725 0.00664 0.17842 0.21303 1.17435 0.81392 0.75253 0.54879 0.92654 0.87449 0.82320 0.04364 0.20463 0.19121 1.17437 0.81397 0.75103 0.58392 0.92789 0.86644 0.82143 0.18258 0.16977 0.18860 1.17429 0.81432 0.73342 0.69281 0.84179 0.90223 0.93143 0.13431 0.18395 0.21895 1.17430 0.81431 0.73452 0.68448 0.93757 0.81159 0.92300 0.22243 0.10567 0.21164 1.17438 0.81397 0.75195 0.56470 0.90833 0.87667 0.82733 0.09772 0.21189 0.21637 1.17440 0.81408 0.75191 0.54909 0.91913 0.86503 0.82524 0.05449 0.14103 0.21597 1.17440 0.81413 0.75290 0.54227 0.93095 0.85807 0.81999 0.14890 0.06549 0.14320 0.51735 0.27115 0.51125 0.25500 0.51786 0.21920 0.51506 0.25270 0.51479 0.29298 0.51471 0.21149 0.51242 0.29406 0.51229 0.26325 0.51286 0.27983 0.50894 0.22274 0.51494 0.19000 0.51035 0.27710 0.51099 0.27295 0.51318 0.26262 0.51665 0.25478 0.51965 0.23201 0.51602 0.24573 0.47260 0.15274 0.51326 0.26480 0.50833 0.30390 0.51661 0.24098 0.51333 0.25532 0.50896 0.30201 0.51325 0.26702 0.51625 0.24609 0.51652 0.25403 0.51615 0.25475 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O 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 H H H H H H H H -0.407372 -0.228837 -0.101652 0.108708 -0.018779 -0.566657 0.368385 -0.382336 -0.381306 -0.806451 0.063549 0.164569 -0.412982 -0.728542 0.388901 -0.301053 -0.353296 -0.479998 -0.627511 -0.619516 -0.443333 -0.310373 -0.250311 0.211497 0.233743 0.262932 0.232236 0.192229 0.273800 0.193523 0.224455 0.207313 0.268323 0.295065 0.212551 0.216061 0.224203 0.228572 0.248339 0.238251 0.374655 0.221941 0.187766 0.242404 0.231358 0.189032 0.219736 0.237662 0.229448 0.229099 0.00000 3.34123566e-01 5.08666128e-01 -4.99939265e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8493 1.2929 -0.1271 1.5521 -124.8310 -140.0278 -137.4638 0.1243 -0.8773 1.7304 9.2765 -5.9203 -3.3563 0.1243 -0.8773 1.7304 -55.8409 58.9366 31.7103 -21.4738 30.6384 13.2530 -13.7924 31.8270 -27.6935 17.0067 -5096.3645 -2863.1461 -1500.7597 -46.4223 -64.1055 -23.6235 -20.8029 33.1961 43.5085 -1335.8163 -1191.1558 -783.0170 -52.9427 16.0810 5.8588 0 -982.2039638 6.27E-9 1.47E-5 6.8968817,-4.4015747,-2.495307,0.0923896,-0.6522389,1.2864862 C01 [X(C20H27N1O2)] 0.3341236 0.5086661 -0.0499939 @ -0.000006013 0.000015687 0.000004211 0.000003058 0.000016437 0.000006303 -0.000037861 0.000073154 -0.000024236 0.000035062 0.000021683 0.000004480 -0.000013187 0.000016077 0.000006451 -0.000026041 -0.000041605 0.000000842 0.000007854 -0.000002611 0.000008401 -0.000030844 -0.000009779 -0.000004469 -0.000012389 -0.000005573 0.000025493 0.000019145 0.000016004 0.000006133 -0.000024850 -0.000018103 -0.000004187 -0.000011015 0.000012168 -0.000004868 0.000011623 0.000017644 0.000005964 0.000001388 0.000013603 0.000008167 0.000028353 -0.000000262 0.000002262 0.000034481 -0.000003756 -0.000000827 0.000005184 0.000000304 0.000011906 -0.000019166 -0.000018763 0.000003053 0.000013493 0.000010310 -0.000013525 0.000018476 -0.000020303 0.000003078 -0.000006528 0.000005827 -0.000000006 0.000012848 0.000004707 -0.000005021 0.000003818 0.000003987 -0.000003560 0.000014632 -0.000020039 -0.000017530 -0.000010620 0.000024697 0.000007722 -0.000015862 0.000001087 -0.000003210 0.000005546 -0.000025404 -0.000001080 0.000006230 -0.000009397 0.000005163 0.000027786 -0.000011566 -0.000021811 -0.000006264 0.000014249 0.000022541 -0.000006942 -0.000023892 0.000013356 -0.000003501 -0.000002762 -0.000010540 -0.000011867 -0.000026360 -0.000017359 -0.000018537 -0.000001401 0.000007393 -0.000002092 -0.000003223 0.000004343 -0.000006736 -0.000007585 0.000010417 0.000004228 0.000001437 0.000012882 -0.000007511 -0.000004512 -0.000002539 -0.000013502 0.000013193 0.000003995 0.000009865 -0.000003996 -0.000000235 -0.000002086 0.000002155 -0.000014061 0.000014980 -0.000012262 -0.000004886 -0.000002388 -0.000008990 -0.000001708 0.000013514 0.000018616 -0.000002411 0.000003601 -0.000018807 -0.000011899 -0.000004306 -0.000001595 -0.000016158 -0.000002929 -0.000007596 -0.000005761 0.000002198 -0.000003287 0.000002129 -0.000000299 0.000007803 0.000001964 0.000005974 0.000002601 0.000003237 286.2194999999998 AuxInfo=1/0/N:14,10,19,20,8,23,22,16,21,18,17,13,6,9,5,15,12,7,11,4,3,1,2/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:50OO1NCCCC3CCCC3C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s3s6;s5;s1s2s4;s7;s7;s8;s12;s13;s12;s15s16;s3;s3;s15;s17;s21s22;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s13;s14;s14;s14;s16;s17;s18;s1;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000023146 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:14,10,19,20,8,23,22,16,21,18,17,13,6,9,5,15,12,7,11,4,3,1,2/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:50OO1NCCCC3CCCC3C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s3s6;s5;s1s2s4;s7;s7;s8;s12;s13;s12;s15s16;s3;s3;s15;s17;s21s22;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s13;s14;s14;s14;s16;s17;s18;s1;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19185.inp" -scrdir="/scratch/" chk=000023146-Freq.chk nprocshared=8 mem=31GB #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 000023146 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 16 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000278 0.000046 0.079425 0.022713 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.872226e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2032.9891489045 284 660 284 85 85 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:14,10,19,20,8,23,22,16,21,18,17,13,6,9,5,15,12,7,11,4,3,1,2/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:50OO1NCCCC3CCCC3C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s3s6;s5;s1s2s4;s7;s7;s8;s12;s13;s12;s15s16;s3;s3;s15;s17;s21s22;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s13;s14;s14;s14;s16;s17;s18;s1;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302929 0.000000 4.384454 5.489734 0.000000 2.446333 2.515882 3.850642 0.000000 3.816179 2.921763 5.018016 1.601374 0.000000 3.071902 3.359305 2.505934 1.575408 2.581905 0.000000 2.803621 3.658765 4.161647 1.554201 2.584933 2.602602 0.000000 5.009030 4.461335 5.312116 2.615016 1.556528 3.258923 2.936547 0.000000 2.944749 4.054600 1.486304 2.671607 4.029043 1.551778 3.207012 4.684486 0.000000 4.532893 3.042733 5.384917 2.644130 1.551283 2.986981 3.984827 2.554048 4.459859 0.000000 1.402183 1.253854 4.514004 1.545018 2.572900 2.486780 2.540428 3.948714 3.068064 3.174295 0.000000 3.225506 3.994179 5.545843 2.625752 3.259719 3.965566 1.454542 3.606530 4.519989 4.744330 3.090451 0.000000 3.711449 4.888650 3.605737 2.562105 3.565386 2.886752 1.402919 3.444135 3.134909 4.867134 3.697683 2.454300 0.000000 6.327241 5.379065 6.746773 4.007767 2.592121 4.665907 4.370960 1.545237 6.154470 3.043909 5.143667 4.754467 4.915257 0.000000 4.363678 5.417684 6.269332 3.946937 4.553948 5.102002 2.507880 4.546672 5.458682 6.085123 4.479571 1.454347 2.829213 5.594372 0.000000 4.724448 6.090995 4.639709 3.894048 4.764854 4.306671 2.477823 4.411362 4.374213 6.165231 4.904848 2.855493 1.427573 5.723186 2.445894 0.000000 3.325814 3.486268 6.518455 3.074085 3.360139 4.612481 2.554153 4.050884 5.298360 4.662828 2.999273 1.439060 3.801362 4.913519 2.466353 4.292072 0.000000 4.994342 6.311212 5.871922 4.430304 5.166083 5.223087 2.878135 4.880720 5.383222 6.679747 5.219278 2.499935 2.446009 6.024846 1.432580 1.391756 3.786132 0.000000 5.359371 6.001795 1.478758 4.600138 5.466590 3.043617 5.244554 5.741153 2.470967 5.436925 5.246228 6.677876 4.810199 7.006292 7.522803 5.921338 7.534567 7.179032 0.000000 4.928053 6.443044 1.478527 4.973384 6.306005 3.818326 5.019653 6.620412 2.455394 6.769087 5.422922 6.261710 4.314714 8.099560 6.780498 5.040250 7.294134 6.234438 2.443900 0.000000 5.278584 6.186445 7.666576 5.126905 5.562451 6.414131 3.822049 5.590956 6.787049 7.066294 5.427444 2.501978 4.264129 6.405553 1.434920 3.754117 2.823854 2.483782 8.927115 8.123028 0.000000 4.447649 4.591457 7.838766 4.470350 4.623134 6.006670 3.828368 5.177319 6.630756 5.875776 4.278683 2.478568 4.931470 5.808829 2.837481 5.119224 1.396648 4.269963 8.904768 8.522573 2.436245 0.000000 5.325205 5.861135 8.355961 5.346114 5.602047 6.799437 4.338873 5.864421 7.292770 6.989772 5.359907 2.885046 5.128812 6.507590 2.465123 4.910587 2.454941 3.765793 9.541415 8.902136 1.394356 1.428417 0.000000 3.913243 2.796184 5.937264 2.186598 1.108278 3.503804 2.860838 2.156391 4.821739 2.154659 2.683841 3.015015 4.064226 2.788926 4.320029 5.095270 2.682496 5.201573 6.485113 7.137503 5.087661 3.794826 4.889534 0.000000 4.044137 4.311266 2.487273 2.177498 2.770328 1.105436 2.827966 2.880624 2.164583 3.236347 3.443254 4.248274 2.717991 4.269911 5.212927 4.056441 5.080202 5.119611 2.905938 3.895333 6.583037 6.449533 7.111487 3.809028 0.000000 3.513984 3.187762 3.053869 2.175597 2.717818 1.102814 3.525961 3.590594 2.185615 2.504483 2.704290 4.778984 3.965463 4.777199 6.026698 5.390484 5.183539 6.263001 3.106680 4.400285 7.273769 6.570189 7.512734 3.648564 1.771902 0.000000 4.988609 4.835972 5.459702 2.792631 2.190383 3.633587 2.489610 1.104616 4.854005 3.510572 4.144947 2.933205 2.871297 2.165171 3.625563 3.573960 3.598049 3.899199 6.126492 6.622498 4.663018 4.621389 5.087313 2.499416 3.246450 4.226398 0.000000 5.305908 4.951820 4.672028 2.876968 2.194284 2.951004 3.261402 1.109630 4.320893 2.833787 4.336814 4.244377 3.388167 2.177829 5.107186 4.414915 4.905195 5.167106 4.953694 6.028235 6.293287 6.106321 6.726214 3.081950 2.250122 3.280170 1.772864 0.000000 2.477204 4.144027 2.102508 2.724283 4.269573 2.193792 2.769686 4.905896 1.101849 5.001289 3.000054 3.919213 2.643306 6.432072 4.705095 3.707390 4.791485 4.605952 3.396510 2.567542 5.996643 6.036692 6.567294 4.890994 2.774143 3.036967 4.841259 4.697820 0.000000 2.884070 3.861335 2.163565 3.217238 4.527574 2.198952 3.996518 5.430767 1.119941 4.694622 3.111211 5.181356 4.150240 6.828555 6.218448 5.379517 5.737664 6.286263 2.731165 2.829241 7.462807 7.042775 7.825368 5.242528 3.027377 2.356808 5.709167 5.135846 1.777970 0.000000 5.429268 3.704559 6.455064 3.573114 2.184836 4.068111 4.764745 2.865184 5.557958 1.104285 4.034186 5.315191 5.693099 2.762660 6.610019 6.901124 5.052014 7.295687 6.456092 7.853993 7.453251 6.109225 7.250718 2.396765 4.215851 3.593050 3.846408 3.311798 6.065397 5.790042 0.000000 5.058985 3.850468 4.957590 3.059914 2.214439 2.844916 4.376247 2.743785 4.298305 1.106214 3.814340 5.366169 4.981187 3.256962 6.632729 6.309893 5.516745 7.020992 4.770070 6.407159 7.736663 6.788045 7.813274 3.084652 2.842285 2.223577 3.780943 2.578518 5.021351 4.576965 1.778980 0.000000 4.119998 2.329509 5.450325 2.809033 2.208789 3.104127 4.297761 3.520769 4.365671 1.101054 2.784556 5.013096 5.288557 4.094603 6.435433 6.634537 4.768924 7.119271 5.482653 6.748673 7.374403 5.968866 7.190401 2.587762 3.669647 2.426674 4.366295 3.799708 4.917882 4.340512 1.775179 1.799821 0.000000 4.038349 5.154124 2.681799 2.763126 3.774395 2.453949 2.171736 3.605058 2.561910 4.826645 3.980856 3.457396 1.094370 5.100289 3.922708 2.162801 4.714531 3.415414 3.825630 3.507812 5.357504 5.928337 6.207473 4.512674 2.050919 3.520471 3.286529 3.214277 2.350587 3.669887 5.734236 4.704441 5.253359 0.000000 6.387555 5.282711 7.465322 4.285229 2.820052 5.232422 4.583321 2.198650 6.703753 3.347608 5.191311 4.645914 5.342925 1.106901 5.480400 6.073453 4.516584 6.136443 7.822194 8.776870 6.075090 5.219427 5.969881 2.563006 5.017939 5.340645 2.562897 3.105200 6.875503 7.312130 2.872171 3.860834 4.258738 5.712447 0.000000 7.149243 6.401188 7.195438 4.797604 3.543627 5.358879 4.908290 2.191856 6.777163 4.079718 6.055561 5.257870 5.208949 1.105585 5.858355 5.809812 5.579326 6.108651 7.464404 8.508650 6.638539 6.379400 6.878225 3.766827 4.783465 5.575973 2.458018 2.543006 7.017965 7.555335 3.823707 4.134905 5.153122 5.375098 1.785886 0.000000 6.735350 5.529021 6.933340 4.418783 2.924013 4.844456 5.083043 2.213037 6.381834 2.777684 5.457262 5.610383 5.638933 1.104355 6.569043 6.582209 5.689316 6.996484 6.966242 8.357852 7.418138 6.640586 7.458322 3.249068 4.463201 4.712561 3.100343 2.525413 6.824753 6.948645 2.285722 2.804806 3.830841 5.665824 1.787479 1.782914 0.000000 5.574939 7.024039 4.694223 4.742807 5.610831 4.869439 3.453879 5.109129 4.766279 6.928942 5.811828 3.950662 2.181361 6.388390 3.445556 1.095504 5.387564 2.165135 5.946765 4.916860 4.645845 6.189732 5.887207 6.051739 4.463704 5.955273 4.313409 4.917564 4.155848 5.812396 7.688410 6.931669 7.436024 2.465159 6.852749 6.346954 7.208900 0.000000 3.001891 2.535335 6.409012 2.735419 2.863544 4.275370 2.815836 3.904758 5.084621 3.921224 2.351404 2.203240 4.201700 4.706409 3.469660 4.973790 1.092569 4.691875 7.271310 7.293158 3.915600 2.136916 3.429254 2.090054 4.877255 4.635338 3.755168 4.768575 4.755609 5.369394 4.288901 4.868282 3.873609 4.946500 4.294745 5.541493 5.308108 6.053110 0.000000 5.983721 7.365030 6.740166 5.526670 6.217686 6.282803 3.974672 5.828173 6.363447 7.740795 6.285603 3.487846 3.447882 6.869823 2.186000 2.170551 4.651101 1.096554 8.069535 6.964199 2.697608 4.888781 4.088663 6.211257 6.126759 7.335662 4.794647 6.098365 5.546283 7.271747 8.318487 8.071191 8.203971 4.324527 6.951867 6.833993 7.880671 2.513569 5.630341 0.000000 0.996500 2.352353 5.139830 3.307274 4.518737 3.903489 3.746269 5.829345 3.702330 5.061028 1.961309 3.965798 4.693445 7.058686 5.068341 5.644810 3.779765 5.805352 6.025765 5.575395 5.805428 4.718309 5.670478 4.484020 4.934286 4.160097 5.856368 6.180702 3.291583 3.379948 5.890928 5.656655 4.468335 5.024645 7.029010 7.938486 7.412704 6.499036 3.341121 6.748417 0.000000 6.356883 7.079581 2.122345 5.525773 6.332679 3.996918 6.013576 6.402083 3.419929 6.333321 6.283852 7.452033 5.372900 7.617253 8.167272 6.324340 8.413525 7.656519 1.104774 2.669845 9.592781 9.768505 10.311533 7.379950 3.645248 4.124934 6.737032 5.506502 4.213705 3.760522 7.308126 5.579698 6.474077 4.312159 8.508538 7.947185 7.574860 6.162564 8.224883 8.462640 7.050272 0.000000 5.450492 6.022533 2.174843 5.066570 5.977332 3.540163 5.869745 6.477411 2.806841 5.769771 5.412318 7.255599 5.604101 7.718894 8.188582 6.759960 7.979335 7.953486 1.120410 2.779378 9.553778 9.344991 10.071866 6.943120 3.689693 3.365705 6.929775 5.775397 3.752820 2.597752 6.794360 5.148412 5.609910 4.703656 8.473320 8.278044 7.602559 6.851813 7.612792 8.868794 5.958828 1.801221 0.000000 5.411823 5.659107 2.129757 4.226250 4.802248 2.675823 5.053249 5.012505 2.716676 4.606890 5.010942 6.495363 4.762572 6.154194 7.438692 5.976901 7.269470 7.197906 1.103307 3.402202 8.833242 8.660510 9.374511 5.869726 2.380063 2.525861 5.545819 4.179608 3.741423 3.047122 5.564659 3.823185 4.757136 3.814916 7.008832 6.627269 6.011005 6.098370 6.931441 8.138495 6.109312 1.784766 1.798557 0.000000 4.630503 6.429476 2.121772 4.889489 6.325724 4.033131 4.625920 6.618807 2.677669 7.015916 5.310744 5.717489 3.840874 8.143415 6.064485 4.347710 6.815809 5.453325 3.398016 1.104439 7.353890 7.951134 8.198732 7.046390 4.151923 4.805423 6.447208 6.148052 2.312635 3.184974 8.088750 6.795302 7.019710 3.231876 8.739270 8.524175 8.538616 4.213064 6.955172 6.109991 5.300446 3.665334 3.797596 4.231873 0.000000 5.002619 6.510620 2.180499 5.446266 6.824875 4.287217 5.662346 7.338977 2.803092 7.145574 5.610405 6.851573 5.155779 8.810536 7.461425 5.941106 7.744545 7.044004 2.782874 1.119846 8.750366 8.961409 9.426084 7.616089 4.580121 4.684807 7.415916 6.800180 2.965007 2.721840 8.246831 6.816177 6.957589 4.433287 9.441608 9.313316 9.003224 5.904367 7.647251 7.793014 5.476022 3.104172 2.651520 3.806913 1.799585 0.000000 6.000616 7.453702 2.122914 5.834943 7.060776 4.607700 5.816214 7.189973 3.409090 7.496677 6.429831 7.080606 4.933171 8.620462 7.490217 5.509736 8.197280 6.781108 2.674991 1.105094 8.851087 9.420730 9.723833 7.951232 4.464587 5.161171 7.181941 6.477675 3.584689 3.834286 8.555653 7.017576 7.566407 4.030392 9.381735 8.921638 8.856957 5.178607 8.241263 7.419726 6.673372 2.422759 3.112986 3.668542 1.789433 1.798458 0.000000 6.214887 7.258241 8.318659 6.085958 6.542608 7.281799 4.686769 6.421882 7.562831 8.068900 6.453369 3.485108 4.879814 7.198933 2.180819 4.073493 3.920629 2.686624 9.626535 8.661711 1.096860 3.438286 2.167446 6.116445 7.368318 8.196918 5.420447 7.058456 6.720780 8.287773 8.453398 8.687631 8.420489 5.946984 6.898390 7.301998 8.249570 4.779553 5.012457 2.433690 6.745160 10.213149 10.298974 9.586118 7.819033 9.332216 9.312124 0.000000 4.936257 4.710735 8.619539 5.098213 5.092106 6.653222 4.711115 5.786849 7.330668 6.153740 4.683018 3.465131 5.909884 6.245502 3.933149 6.190661 2.159496 5.365624 9.610503 9.339437 3.426736 1.095669 2.189104 4.131184 7.174443 7.079225 5.370632 6.777010 6.801806 7.623599 6.259113 7.154947 6.140048 6.861566 5.521254 6.890661 6.984408 7.268507 2.447199 5.966076 5.023621 10.526836 9.972753 9.322202 8.816338 9.701153 10.278786 4.342973 0.000000 6.284112 6.752798 9.435754 6.413998 6.600644 7.883374 5.434309 6.844287 8.364892 7.945525 6.348767 3.980415 6.196949 7.359422 3.460689 5.882629 3.442952 4.650123 10.631736 9.942486 2.167996 2.192683 1.095436 5.816037 8.202069 8.573483 6.066114 7.741188 7.618308 8.866884 8.127777 8.807538 8.126614 7.281728 6.728871 7.688607 8.312083 6.808196 4.321966 4.785701 6.533567 11.401622 11.149505 10.467800 9.205800 10.447439 10.763019 2.508309 2.520124 0.000000 C20H27NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:14,10,19,20,8,23,22,16,21,18,17,13,6,9,5,15,12,7,11,4,3,1,2/E:(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:50OO1NCCCC3CCCC3C3C3CC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s3s6;s5;s1s2s4;s7;s7;s8;s12;s13;s12;s15s16;s3;s3;s15;s17;s21s22;s5;s6;s6;s8;s8;s9;s9;s10;s10;s10;s13;s14;s14;s14;s16;s17;s18;s1;s19;s19;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3302025 0.2005168 0.1727742 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= 18528 NPrTT= 93229 LenC2= 16687 LenP2D= 52327. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.62D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 275 275 275 275 276 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -981.736002967285 -981.900086424998 -0.164083457713 -982.039535626629 -0.139449201631 -980.803664765723 1.235870860905 -982.072620806309 -1.268956040586 -982.201394964786 -0.128774158477 -982.202711571503 -0.001316606717 -982.203738831563 -0.001027260059 -982.203833417246 -0.000094585684 -982.203841882382 -0.000008465136 -982.203964231013 -0.000122348631 -982.203963398873 0.000000832141 -982.203964773315 -0.000001374443 -982.203964921585 -0.000000148270 -982.203964985057 -0.000000063472 -982.203964989558 -0.000000004501 -982.203964989812 -0.000000000254 -982.203964989865 -0.000000000053 -982.203964989888 -0.000000000023 -982.203964990 19 9.771241018457e+02 -6.351421453146e+03 2.359104237406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830770175. IVT= 265070 IEndB= 265070 NGot= 4160749568 MDV= 3341553814 LenX= 3341553814 LenY= 3341472717 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= 40470 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 4160748780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830519637. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 5.13D+02 1.17D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.35D+02 2.35D+00. 150 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 4.54D-01 6.67D-02. 150 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.16D-04 7.33D-04. 78 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.77D-08 1.51D-05. 5 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 1.87D-12 1.37D-07. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 1.62D-15 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 685 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.125 -4.472 224.893 20.390 27.097 189.061 493.708 -0.073 424.019 70.207 106.142 352.150 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5037.100S 2017-04-28T04:52:39.000+02:00 -18.80900 -18.76663 -13.98972 -10.03689 -9.93993 -9.91756 -9.91649 -9.91433 -9.91191 -9.90893 -9.90786 -9.90507 -9.90473 -9.90468 -9.90444 -9.90271 -9.90226 -9.90194 -9.89962 -9.89638 -9.88366 -9.87610 -9.87118 -1.01789 -0.93474 -0.83371 -0.79559 -0.76179 -0.73811 -0.70309 -0.69165 -0.66933 -0.65443 -0.64693 -0.63439 -0.62805 -0.58511 -0.57726 -0.56191 -0.54972 -0.54194 -0.52495 -0.51356 -0.48394 -0.46649 -0.45467 -0.44376 -0.42804 -0.42675 -0.41964 -0.41309 -0.40874 -0.39830 -0.39727 -0.38831 -0.38568 -0.37674 -0.36863 -0.36598 -0.35755 -0.35321 -0.35075 -0.34319 -0.34129 -0.33378 -0.33257 -0.32667 -0.32168 -0.31955 -0.31624 -0.30851 -0.30765 -0.29724 -0.29127 -0.28892 -0.28280 -0.27706 -0.27158 -0.26978 -0.26472 -0.24911 -0.22805 -0.21945 -0.19035 -0.16202 -0.06915 -0.05485 -0.03937 -0.00791 0.03659 0.04851 0.07006 0.08514 0.09311 0.09583 0.10144 0.10347 0.10946 0.11245 0.11474 0.11786 0.12760 0.13012 0.13283 0.13323 0.13769 0.14239 0.14692 0.14959 0.15493 0.15613 0.16102 0.16392 0.16826 0.17226 0.17459 0.18272 0.18642 0.19096 0.19319 0.19797 0.20491 0.20582 0.21099 0.21498 0.21806 0.22552 0.23245 0.23995 0.24594 0.24786 0.25209 0.25443 0.25676 0.26655 0.26909 0.27618 0.28073 0.28278 0.28564 0.29403 0.29889 0.30341 0.31288 0.31685 0.32542 0.32697 0.33001 0.33395 0.34379 0.34643 0.35013 0.35876 0.36312 0.36637 0.37021 0.37553 0.37661 0.38415 0.39054 0.39524 0.39799 0.40141 0.40558 0.41645 0.42377 0.42757 0.43311 0.44104 0.44853 0.45562 0.45861 0.46310 0.47119 0.47957 0.48324 0.49256 0.49801 0.50698 0.51107 0.53000 0.53940 0.54920 0.56384 0.57515 0.58069 0.59222 0.60561 0.60950 0.61638 0.62174 0.62712 0.64466 0.65494 0.66486 0.67238 0.67505 0.69439 0.70207 0.71298 0.73838 0.74550 0.77276 0.78630 0.80643 0.82838 0.83777 0.84479 0.84874 0.86724 0.89445 0.89870 0.90566 0.91844 0.93193 0.94100 0.96221 0.97166 0.98312 0.98961 0.99775 1.01251 1.02576 1.03601 1.03876 1.04888 1.05179 1.06354 1.08042 1.09158 1.10040 1.10565 1.12061 1.12546 1.12884 1.13593 1.14586 1.16134 1.16843 1.18231 1.20168 1.22139 1.23092 1.24180 1.24806 1.25448 1.27506 1.28831 1.31348 1.33478 1.34139 1.38424 1.40607 1.41957 1.47964 1.50174 1.51656 1.54850 1.58911 1.70277 1.81300 22.31387 22.47653 22.48424 22.52723 22.54750 22.57940 22.59575 22.60018 22.60919 22.63769 22.63978 22.67707 22.68579 22.69759 22.70876 22.72082 22.74366 22.76406 22.78505 22.81392 31.53815 41.49486 41.58180 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O 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 H H H H H H H H -0.407399 -0.228859 -0.101624 0.108632 -0.018739 -0.566967 0.368461 -0.382296 -0.381103 -0.806425 0.063677 0.164605 -0.412976 -0.728564 0.388825 -0.301011 -0.353274 -0.480019 -0.627625 -0.619503 -0.443322 -0.310350 -0.250313 0.211463 0.233813 0.262972 0.232230 0.192216 0.273767 0.193493 0.224446 0.207307 0.268314 0.295073 0.212552 0.216066 0.224204 0.228548 0.248313 0.238255 0.374656 0.221964 0.187777 0.242435 0.231351 0.189024 0.219730 0.237670 0.229431 0.229100 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 23 O O N C C C C C C C C C C C C C C C C C C C C -0.032743 -0.228859 -0.101624 0.108632 0.192724 -0.070182 0.368461 0.042150 0.086157 -0.106357 0.063677 0.164605 -0.117903 -0.075743 0.388825 -0.072463 -0.104962 -0.241765 0.024551 0.020602 -0.205652 -0.080918 -0.021214 0.00000 -3.55137362e-01 -4.94799629e-01 -4.26489021e-02 2.77124756e+02 -4.47166016e+00 2.24892881e+02 2.03900193e+01 2.70972458e+01 1.89060503e+02 -6.1504 -1.1789 -0.0006 -0.0005 -0.0005 10.9082 26.3215 43.4851 52.8502 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0053 43.4484 52.8322 62.9607 67.8578 72.8924 75.5387 106.0350 133.8738 150.5342 169.0081 177.9284 190.3837 202.8867 213.9231 228.7508 235.6636 255.2402 268.8157 280.5848 284.5994 309.7296 316.4081 340.0737 349.1600 365.2990 385.3077 426.3640 435.1772 443.1073 448.7558 478.0621 483.9395 520.0798 525.7101 562.1500 598.7631 604.6992 618.0783 662.0912 666.2402 724.3784 750.0493 765.8677 777.3630 786.1175 792.2242 799.9030 814.6693 828.5022 850.7789 879.7699 897.7662 931.7144 946.9305 956.8407 966.1056 977.3861 989.2693 992.1744 998.7338 1011.4335 1023.2043 1033.0084 1035.6365 1043.6017 1064.3395 1077.2180 1080.1272 1093.2654 1100.1069 1127.4858 1135.5718 1142.5125 1153.1783 1164.9445 1173.2010 1182.0018 1193.5197 1232.3343 1234.8238 1250.7345 1262.0845 1266.2524 1272.7771 1280.1844 1302.2475 1314.3662 1315.4564 1323.9865 1346.7214 1370.2581 1381.3057 1384.2888 1390.7229 1401.9643 1410.5504 1418.7460 1442.4511 1443.4749 1456.4637 1460.3733 1463.0363 1466.1723 1473.7775 1475.9232 1479.8760 1482.2435 1484.5639 1486.2078 1491.9640 1506.1320 1517.4843 1586.3088 1601.3588 1627.7916 1631.7520 2848.5352 2849.5712 2867.7557 2968.3168 2975.4579 2984.9869 2998.7187 3006.5697 3019.1230 3026.7446 3044.8127 3064.3760 3067.5595 3071.8922 3076.1594 3079.9914 3082.2685 3085.0979 3109.2536 3119.7068 3121.2975 3133.0426 3135.8601 3153.9769 3155.4043 3174.5029 3498.9868 4.0004 3.7540 4.1376 3.5412 2.9124 4.1819 2.4534 3.3861 4.9434 3.7929 3.5017 3.9145 3.8348 2.7403 1.6947 1.3155 1.0772 2.2306 1.7084 2.2868 2.3996 2.2770 3.1841 2.4344 3.7173 2.1632 3.4916 2.8171 3.1467 2.5110 3.2010 3.2898 3.0395 6.5219 5.2974 3.1439 1.4646 2.9797 3.2610 3.6105 4.2777 3.5005 1.2519 2.7304 1.5309 4.6511 2.1478 3.5787 1.6138 2.2600 2.2521 1.6847 2.8967 2.0317 1.5450 1.2781 1.5056 2.5440 1.7176 1.4343 1.3842 2.8118 2.4167 1.5752 2.3570 2.6909 2.2836 2.1086 2.5777 1.5378 2.0379 2.7893 1.7176 1.7549 1.5042 1.9928 1.5413 1.1763 1.7798 1.4202 2.0399 1.8637 1.4554 1.9953 1.6737 1.7803 1.3486 1.2751 1.3391 1.3334 1.3946 2.2612 1.2874 1.2241 1.1990 2.7790 3.9767 1.1447 1.1753 2.3089 1.7001 1.0827 1.1416 1.1037 1.0526 1.0516 1.0704 1.0655 1.0584 1.0567 1.0884 1.0506 3.5957 6.8248 4.9964 7.4736 6.8784 1.0588 1.0670 1.0602 1.0661 1.0360 1.0408 1.0790 1.0611 1.0728 1.0719 1.0953 1.0939 1.0980 1.0966 1.0992 1.0971 1.0991 1.1003 1.0976 1.0864 1.0858 1.0899 1.0922 1.0990 1.0969 1.0949 1.0638 0.0016 0.0042 0.0068 0.0083 0.0079 0.0131 0.0082 0.0224 0.0522 0.0506 0.0589 0.0730 0.0819 0.0665 0.0457 0.0406 0.0352 0.0856 0.0727 0.1061 0.1145 0.1287 0.1878 0.1659 0.2670 0.1701 0.3054 0.3017 0.3511 0.2905 0.3798 0.4430 0.4194 1.0393 0.8626 0.5854 0.3094 0.6419 0.7340 0.9325 1.1187 1.0822 0.4149 0.9436 0.5451 1.6935 0.7942 1.3491 0.6310 0.9140 0.9604 0.7682 1.3756 1.0391 0.8162 0.6895 0.8280 1.4319 0.9904 0.8319 0.8135 1.6948 1.4907 0.9904 1.4894 1.7267 1.5242 1.4416 1.7718 1.0829 1.4531 2.0891 1.3050 1.3496 1.1786 1.5934 1.2499 0.9683 1.4937 1.2708 1.8326 1.7178 1.3659 1.8850 1.5974 1.7191 1.3474 1.2978 1.3653 1.3772 1.4902 2.5015 1.4473 1.3820 1.3663 3.2182 4.6617 1.3575 1.4408 2.8344 2.1249 1.3604 1.4397 1.3978 1.3470 1.3497 1.3811 1.3793 1.3744 1.3752 1.4274 1.4041 4.8784 10.1186 7.5489 11.6675 10.7906 5.0619 5.1049 5.1373 5.5346 5.4043 5.4637 5.7165 5.6511 5.7612 5.7859 5.9828 6.0522 6.0876 6.0968 6.1286 6.1320 6.1523 6.1701 6.2521 6.2299 6.2328 6.3034 6.3278 6.4411 6.4349 6.5011 7.6733 0.8572 0.2551 0.2731 0.0304 0.2348 0.3919 0.2203 0.0354 0.1801 0.2561 0.1504 0.4656 0.1747 2.2412 0.8331 0.2065 0.2603 0.8514 0.7820 1.6167 1.6383 3.6481 3.9939 0.5805 2.4059 6.2563 4.0589 1.2105 1.5252 6.2598 2.5453 0.1471 4.5747 1.1975 1.5776 19.1106 86.3611 10.7768 25.7018 2.1344 8.3168 30.5986 9.6940 1.1349 2.8687 0.8982 55.4469 3.0702 54.0978 17.1564 12.7700 13.9825 2.1728 23.9538 12.0875 19.6788 8.0669 12.0685 8.3548 0.2757 0.8306 54.7746 48.9654 11.4201 4.7908 1.8213 7.9663 14.2327 103.4376 12.2012 9.4294 21.4242 6.1345 3.2751 2.5646 6.6400 3.7668 1.1255 9.0101 1.1158 4.5774 1.5727 2.5025 6.9157 5.4971 9.0770 20.6816 1.0996 1.8348 1.6321 3.6697 6.8290 4.5972 10.5544 26.1660 4.4104 8.1931 4.2158 2.9751 6.2758 7.4140 12.2858 0.8204 8.2823 4.1408 13.4186 2.8603 19.5193 5.9434 19.2473 4.6629 13.6343 12.7629 10.7488 12.6102 129.7408 51.9129 65.9143 44.6689 263.1523 15.5043 35.2449 29.9433 18.7312 11.7681 34.2657 45.2512 7.8782 2.0686 29.9563 47.5319 13.5967 70.3291 47.9084 38.0235 10.0521 1.3053 5.0799 11.6982 13.2385 23.1170 40.1677 11.5925 24.5130 8 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 1 1 1 1 1 1 1 1 -0.03 0.08 0.06 0.11 0.07 0.01 0.12 -0.05 -0.06 0.00 0.04 0.04 0.00 0.03 0.02 -0.01 0.06 0.08 -0.04 0.02 0.04 -0.02 0.01 0.02 -0.01 0.04 0.04 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