Gaussian 09 GINC-KIMIK2025 CBGUSER 000029165 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.2160999999998 0 1 AuxInfo=1/0/N:21,22,20,18,19,9,6,11,17,15,13,10,14,16,4,7,8,12,5,3,2,1/E:(1,2)(4,5)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48O1NNC3C3CC3C3CCCC3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s2s7;s6;s2;s9;s1s5s11;s3s10;s7;s8;s14;s15s16;s3;s3;s16;s18;s19;s6;s6;s10;s10;s9;s9;s11;s11;s13;s13;s14;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13906.inp" -scrdir="/scratch/" chk=000029165.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 000029165 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 5 8 10 13 18 19 5 6 7 12 9 23 24 8 14 15 11 27 28 13 25 26 12 29 30 31 32 16 33 17 34 17 20 35 21 36 37 22 38 39 40 41 42 43 44 45 46 47 48 1.2283 1.3682 1.3779 1.4486 1.4575 1.4642 1.4642 1.3817 1.4901 1.4235 1.4442 1.5375 1.0955 1.0966 1.3979 1.4097 1.3997 1.5363 1.0982 1.0958 1.5259 1.0893 1.097 1.528 1.096 1.0955 1.0952 1.0983 1.3995 1.0868 1.3976 1.0845 1.3931 1.4927 1.0878 1.5149 1.0972 1.0921 1.5147 1.0974 1.095 1.0954 1.0944 1.0954 1.0955 1.0944 1.0962 1.0955 1.0945 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 A93 5 5 8 13 13 18 5 5 6 2 2 4 4 4 4 9 9 23 4 4 8 2 2 7 6 6 6 11 11 27 2 2 2 13 13 25 9 9 9 12 12 29 1 1 5 3 3 3 10 10 31 7 7 16 8 8 17 14 14 17 15 15 16 3 3 3 21 21 36 3 3 3 22 22 38 16 16 16 40 40 41 18 18 18 43 43 44 19 19 19 46 46 47 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 10 10 18 19 19 6 7 7 4 12 12 9 23 24 23 24 24 8 14 14 7 15 15 11 27 28 27 28 28 13 25 26 25 26 26 12 29 30 29 30 30 5 11 11 10 31 32 31 32 32 16 33 33 17 34 34 17 20 20 16 35 35 21 36 37 36 37 37 22 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 110.0902 125.5976 124.3117 110.6299 110.6368 110.2594 122.2026 107.7479 130.0489 107.8986 127.1918 124.9086 110.1754 110.661 109.0838 109.502 109.7131 107.6629 106.8792 134.4411 118.6798 107.3817 129.9998 122.6185 112.2721 109.0005 109.6957 108.7771 109.8865 107.0618 111.9375 105.8076 107.901 115.6167 110.2517 104.8138 112.6564 110.243 109.3047 107.8535 108.3886 108.2805 124.0571 121.2561 114.6119 110.1635 111.5089 111.2996 106.3881 110.3931 106.9336 119.2812 120.085 120.6337 117.6228 122.1681 120.2084 120.7717 119.4996 119.7288 121.026 118.6847 120.2892 111.4838 111.951 111.6525 109.8894 103.9121 107.5909 111.4892 111.8468 110.4644 109.5759 105.6681 107.5395 111.1699 110.0489 111.1523 108.7064 106.9536 108.7087 111.8173 112.5268 109.6608 108.9304 107.2399 106.3897 111.9049 112.579 109.5309 109.0501 107.1685 106.3169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 8 8 10 10 5 5 10 10 5 5 5 8 8 8 18 18 18 19 19 19 13 13 13 19 19 19 13 13 13 18 18 18 6 6 7 7 5 5 5 7 7 7 5 5 6 6 2 2 4 4 4 4 4 23 23 23 24 24 24 4 4 14 14 4 4 8 8 2 2 7 7 6 6 6 27 27 27 28 28 28 2 2 2 25 25 25 26 26 26 9 9 29 29 30 30 7 7 33 33 8 8 34 34 14 14 20 20 14 14 14 17 17 17 3 3 3 36 36 36 37 37 37 3 3 3 38 38 38 39 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 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 5 5 5 5 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 5 6 6 6 6 6 6 7 7 7 7 12 12 12 12 9 9 9 9 9 9 9 9 9 8 8 8 8 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 4 12 4 12 7 15 7 15 13 25 26 13 25 26 10 31 32 10 31 32 21 36 37 21 36 37 22 38 39 22 38 39 2 12 2 12 9 23 24 9 23 24 8 14 8 14 1 11 1 11 11 27 28 11 27 28 11 27 28 2 15 2 15 16 33 16 33 17 34 17 34 12 29 30 12 29 30 12 29 30 3 31 32 3 31 32 3 31 32 1 5 1 5 1 5 17 20 17 20 16 35 16 35 15 35 15 35 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 -0.4739 179.8836 179.7816 0.1391 0.258 -179.7451 -179.9935 0.0034 -90.2922 36.4664 148.2248 89.9983 -143.2431 -31.4847 -60.0072 -177.8971 62.7845 177.5031 59.6133 -59.7051 177.2797 -59.1603 61.542 -60.0106 63.5495 -175.7482 -57.2941 65.7843 -174.469 -179.9998 -56.9213 62.8253 -179.7545 -0.1018 0.4957 -179.8516 22.9608 144.2037 -97.5287 -157.3505 -36.1076 82.16 -0.3383 179.6802 179.9382 -0.0432 0.3759 -176.5031 -179.2092 3.9118 -49.2326 71.3585 -171.7145 -171.1646 -50.5735 66.3535 70.8776 -168.5312 -51.6042 0.053 -179.9442 -179.9621 0.0407 179.9576 -0.1575 -0.0222 179.8627 179.9707 -0.3218 -0.0328 179.6747 54.6003 -65.9322 175.1591 -66.1198 173.3477 54.4389 176.9741 56.4416 -62.4671 178.9205 -60.0743 55.5984 57.6689 178.674 -65.6533 -60.9603 60.0449 175.7176 152.2008 -30.8238 -85.9049 91.0705 31.118 -151.9066 -0.0024 179.9825 -179.8866 0.0982 0.0068 -179.9237 -179.7067 0.3628 0.0103 179.9397 -179.9745 -0.0451 149.6393 -89.8669 30.6182 -30.3757 90.118 -149.3968 -48.372 74.6084 -167.19 -173.0944 -50.114 68.0876 72.0258 -164.9937 -46.7922 -47.5712 75.6724 -166.2704 -171.9362 -48.6926 69.3647 72.4732 -164.2832 -46.2259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14886 LenP2D= 46339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.63D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00234 0.00389 0.00443 0.00546 0.00632 0.00703 0.00776 0.00916 0.00935 0.01359 0.01426 0.01605 0.01618 0.01792 0.01945 0.02015 0.02038 0.02067 0.02100 0.02135 0.02143 0.02207 0.02369 0.02701 0.03233 0.03739 0.04333 0.04350 0.04460 0.04516 0.04996 0.05406 0.05458 0.05598 0.05610 0.05627 0.05672 0.05703 0.05753 0.05772 0.05906 0.06022 0.07161 0.07220 0.08014 0.08112 0.09039 0.09112 0.09461 0.09547 0.09653 0.09689 0.10603 0.12220 0.12655 0.12940 0.13009 0.13159 0.15811 0.15940 0.15980 0.16000 0.16000 0.16004 0.16007 0.16018 0.16021 0.16071 0.16213 0.16334 0.19044 0.19645 0.20102 0.20624 0.22044 0.22387 0.22534 0.23465 0.23534 0.24300 0.24632 0.24855 0.25004 0.25047 0.25659 0.25869 0.27594 0.27801 0.28800 0.29262 0.30970 0.31064 0.31575 0.32864 0.33381 0.33833 0.33888 0.33961 0.33988 0.34038 0.34068 0.34113 0.34129 0.34150 0.34170 0.34183 0.34186 0.34192 0.34199 0.34216 0.34269 0.34304 0.34308 0.34392 0.34395 0.34582 0.35026 0.35072 0.35179 0.35292 0.35480 0.36818 0.37770 0.38154 0.39170 0.39430 0.39690 0.40970 0.41584 0.43866 0.45117 0.45743 0.45942 0.46742 0.49537 0.50768 0.86266 RFO step: Lambda=-6.90863737D-08. 1 2 3 0.00166157 0.00000160 0.00000000 0.00000076 0.00000019 0.00000019 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 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 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 2.41240 2.67292 2.63664 2.78840 2.79703 2.81881 2.80675 2.67439 2.84861 2.71321 2.76164 2.92932 2.09164 2.09994 2.73026 2.69138 2.67611 2.92577 2.09289 2.09063 2.92955 2.07904 2.08544 2.90409 2.09935 2.08711 2.08881 2.10681 2.65725 2.07214 2.65364 2.06896 2.71716 2.87163 2.07364 2.91111 2.11465 2.08873 2.91185 2.11638 2.08883 2.09133 2.09157 2.08559 2.08636 2.08974 2.09037 2.08637 2.08983 2.09053 1.88280 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-0.00053 -0.00038 -0.00049 -0.00061 -0.00046 -0.00057 -0.00056 -0.00041 -0.00052 2.41246 2.67290 2.63660 2.78839 2.79705 2.81891 2.80677 2.67439 2.84864 2.71320 2.76160 2.92935 2.09164 2.09996 2.73029 2.69139 2.67614 2.92598 2.09288 2.09062 2.92955 2.07903 2.08548 2.90396 2.09935 2.08705 2.08881 2.10682 2.65722 2.07215 2.65362 2.06897 2.71721 2.87164 2.07365 2.91098 2.11473 2.08871 2.91179 2.11644 2.08882 2.09134 2.09156 2.08558 2.08638 2.08971 2.09040 2.08638 2.08984 2.09052 1.88281 2.21258 2.18670 1.96332 1.99023 1.98119 2.14015 1.86844 2.27459 1.91043 2.21063 2.16189 1.92123 1.93224 1.92017 1.92608 1.90929 1.85370 1.86599 2.33118 2.08598 1.89700 2.27111 2.11506 1.94717 1.90402 1.92222 1.90388 1.91370 1.87115 1.96526 1.89204 1.90138 1.90155 1.91073 1.89148 1.98431 1.91225 1.94826 1.87297 1.87702 1.86367 2.17463 2.11243 1.99587 1.92066 1.91454 1.95674 1.90575 1.89585 1.86905 2.09206 2.09726 2.09386 2.05380 2.12416 2.10523 2.08005 2.11917 2.08397 2.13943 2.07714 2.06661 1.96865 1.93375 1.88366 1.91608 1.90577 1.85176 1.97075 1.94779 1.87569 1.91499 1.89395 1.85587 1.94464 1.94428 1.94566 1.86773 1.87912 1.87872 1.92150 1.95610 1.92595 1.88276 1.89662 1.87918 1.92070 1.95156 1.92969 1.88499 1.89890 1.87637 0.01226 3.13110 3.10561 -0.05875 -0.01445 3.13247 -3.10869 0.03823 -1.49547 0.60965 2.66456 1.58985 -2.58821 -0.53330 -1.50124 2.68492 0.61080 2.49379 0.39676 -1.67736 2.63148 -1.49575 0.52463 -1.35900 0.79695 2.81734 -1.28912 0.87775 2.90603 2.71467 -1.40164 0.62664 3.13850 0.01889 -0.00515 -3.12476 0.39230 2.52658 -1.71305 -2.74672 -0.61244 1.43112 -0.00366 -3.13610 3.13567 0.00323 0.05662 -3.06073 -3.11082 0.05502 -0.86045 1.24418 -2.98980 -2.99836 -0.89373 1.15547 1.25143 -2.92713 -0.87792 0.01127 -3.13508 -3.13794 -0.00111 3.13365 -0.01151 0.00212 3.14015 3.13487 -0.00914 -0.00083 3.13835 0.97314 -1.12223 3.10032 -1.13157 3.05625 0.99561 3.10740 1.01203 -1.04861 3.03398 -1.14687 0.88582 0.93433 3.03666 -1.21383 -1.13138 0.97096 3.00365 2.61630 -0.54858 -1.54945 1.56886 0.45007 -2.71481 -0.00119 3.13953 -3.13923 0.00149 0.00181 3.14119 -3.13740 0.00198 -0.00082 -3.14021 -3.14156 0.00224 2.11743 -2.08138 0.01765 -1.02504 1.05934 -3.12482 -1.03504 1.06057 -3.12851 3.08243 -1.10514 0.98896 1.05913 -3.12844 -1.03434 -1.02049 1.07441 -3.11868 3.07794 -1.11034 0.97975 1.05698 -3.13130 -1.04120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000008 0.006878 0.001661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.300542e-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 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 5 8 10 13 18 19 5 6 7 12 9 23 24 8 14 15 11 27 28 13 25 26 12 29 30 31 32 16 33 17 34 17 20 35 21 36 37 22 38 39 40 41 42 43 44 45 46 47 48 1.2766 1.4145 1.3953 1.4756 1.4801 1.4916 1.4853 1.4152 1.5074 1.4358 1.4614 1.5501 1.1069 1.1112 1.4448 1.4242 1.4161 1.5483 1.1075 1.1063 1.5503 1.1002 1.1036 1.5368 1.1109 1.1044 1.1054 1.1149 1.4062 1.0965 1.4042 1.0948 1.4379 1.5196 1.0973 1.5405 1.119 1.1053 1.5409 1.1199 1.1054 1.1067 1.1068 1.1036 1.1041 1.1058 1.1062 1.1041 1.1059 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A92 A93 5 5 8 13 13 18 5 5 6 2 2 4 4 4 4 9 9 23 4 4 8 2 2 7 6 6 6 11 11 27 2 2 2 13 13 25 9 9 9 12 12 29 1 1 5 3 3 3 10 10 31 7 7 16 8 8 17 14 14 17 15 15 16 3 3 3 21 21 36 3 3 3 22 22 38 16 16 16 40 40 41 18 18 18 43 43 44 19 19 19 46 46 47 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 10 10 18 19 19 6 7 7 4 12 12 9 23 24 23 24 24 8 14 14 7 15 15 11 27 28 27 28 28 13 25 26 25 26 26 12 29 30 29 30 30 5 11 11 10 31 32 31 32 32 16 33 33 17 34 34 17 20 20 16 35 35 21 36 37 36 37 37 22 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 107.8765 126.7572 125.2992 112.5073 114.0339 113.5285 122.6271 107.053 130.3199 109.4595 126.6617 123.8638 110.075 110.7063 110.0196 110.3537 109.4022 106.2085 106.9145 133.5672 119.5163 108.6895 130.1239 121.1858 111.5741 109.0871 110.1349 109.082 109.6473 107.2067 112.602 108.406 108.9405 108.9506 109.4712 108.3792 113.7137 109.5842 111.6233 107.2969 107.5357 106.7653 124.6024 121.0232 114.3596 110.044 109.6866 112.1147 109.1938 108.6282 107.0915 119.866 120.1654 119.9684 117.6738 121.7055 120.6207 119.179 121.4151 119.4059 122.579 119.0112 118.4097 112.7845 110.7992 107.9337 109.7815 109.1888 106.1044 112.9077 111.6014 107.4724 109.72 108.5194 106.3346 111.4208 111.4026 111.476 107.0145 107.6635 107.6408 110.084 112.0739 110.3517 107.875 108.6751 107.6713 110.0373 111.8112 110.5701 108.0033 108.8032 107.5122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 8 8 10 10 5 5 10 10 5 5 5 8 8 8 18 18 18 19 19 19 13 13 13 19 19 19 13 13 13 18 18 18 6 6 7 7 5 5 5 7 7 7 5 5 6 6 2 2 4 4 4 4 4 23 23 23 24 24 24 4 4 14 14 4 4 8 8 2 2 7 7 6 6 6 27 27 27 28 28 28 2 2 2 25 25 25 26 26 26 9 9 29 29 30 30 7 7 33 33 8 8 34 34 14 14 20 20 14 14 14 17 17 17 3 3 3 36 36 36 37 37 37 3 3 3 38 38 38 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 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 5 5 5 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 5 5 5 5 6 6 6 6 6 6 7 7 7 7 12 12 12 12 9 9 9 9 9 9 9 9 9 8 8 8 8 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 4 12 4 12 7 15 7 15 13 25 26 13 25 26 10 31 32 10 31 32 21 36 37 21 36 37 22 38 39 22 38 39 2 12 2 12 9 23 24 9 23 24 8 14 8 14 1 11 1 11 11 27 28 11 27 28 11 27 28 2 15 2 15 16 33 16 33 17 34 17 34 12 29 30 12 29 30 12 29 30 3 31 32 3 31 32 3 31 32 1 5 1 5 1 5 17 20 17 20 16 35 16 35 15 35 15 35 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 0.7382 179.3659 177.867 -3.5054 -0.87 179.4534 -178.0514 2.2719 -85.531 35.0842 152.8282 91.1203 -148.2645 -30.5205 -86.0041 153.8488 35.0118 142.8547 22.7076 -96.1295 150.7314 -85.7492 30.0243 -77.8735 45.6459 161.4193 -73.9095 50.2367 166.4528 155.4503 -80.4036 35.8125 179.797 1.1227 -0.3097 -178.9839 22.4834 144.7611 -98.1529 -157.3829 -35.1051 81.9808 -0.2208 -179.6868 179.6614 0.1953 3.2236 -175.3827 -178.3347 3.059 -49.2981 71.2873 -171.308 -171.7841 -51.1987 66.206 71.7089 -167.7057 -50.3009 0.6791 -179.6099 -179.7655 -0.0545 179.5287 -0.6707 0.1157 179.9163 179.5892 -0.5378 -0.0528 179.8202 55.7055 -64.3578 177.5839 -64.8829 175.0538 56.9955 177.9961 57.9327 -60.1255 173.8617 -65.6935 50.7776 53.5597 174.0045 -69.5244 -64.7993 55.6456 172.1166 150.0016 -31.3371 -88.6507 90.0106 25.8836 -155.455 -0.069 179.8775 -179.87 0.0764 0.1022 179.9817 -179.7722 0.1073 -0.0426 -179.9228 -179.9901 0.1297 121.4077 -119.1612 1.1025 -58.6459 60.7851 -178.9511 -59.2967 60.7654 -179.2477 176.6218 -63.316 56.6708 60.6905 -179.2473 -59.2605 -58.4395 61.5808 -178.6592 176.3881 -63.5915 56.1684 60.593 -179.3867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.2160999999998 AuxInfo=1/0/N:21,22,20,18,19,9,6,11,17,15,13,10,14,16,4,7,8,12,5,3,2,1/E:(1,2)(4,5)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48O1NNC3C3CC3C3CCCC3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s2s7;s6;s2;s9;s1s5s11;s3s10;s7;s8;s14;s15s16;s3;s3;s16;s18;s19;s6;s6;s10;s10;s9;s9;s11;s11;s13;s13;s14;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.960021 0.000000 4.119667 3.735803 0.000000 3.628834 2.223322 5.791748 0.000000 2.362498 1.368186 4.617556 1.381743 0.000000 4.231522 3.648162 7.055347 1.490104 2.514777 0.000000 4.619451 2.236845 5.804344 1.423535 2.266019 2.641328 0.000000 4.289072 1.377919 4.616508 2.266276 2.250723 3.730424 1.397856 0.000000 3.653528 4.150334 6.996530 2.482908 2.818175 1.537545 3.846461 4.650913 0.000000 2.919521 1.448610 2.446640 3.628043 2.505547 4.983064 3.636849 2.499495 5.237875 0.000000 2.406521 3.820273 6.253578 2.883953 2.501710 2.552415 4.285575 4.705775 1.536309 4.588431 0.000000 1.228340 2.519215 4.771456 2.505757 1.444189 3.003282 3.665119 3.652976 2.550210 3.084520 1.528005 0.000000 3.404476 2.465469 1.457517 4.421246 3.343937 5.701737 4.429056 3.333622 5.746503 1.525919 5.199497 3.734062 0.000000 6.022383 3.562508 6.959369 2.612216 3.662298 3.372009 1.409659 2.415053 4.773267 4.881917 5.472095 5.029144 5.601217 0.000000 5.468100 2.517403 4.815558 3.611127 3.620165 5.026919 2.454094 1.399712 6.025541 3.096701 6.097689 4.977810 3.744815 2.829466 0.000000 6.906392 4.124684 7.091518 3.815467 4.617489 4.746551 2.423939 2.764999 6.106401 5.205555 6.696844 6.051203 5.850087 1.399487 2.429209 0.000000 6.673118 3.723788 6.151276 4.195257 4.598713 5.417743 2.801871 2.393002 6.627072 4.479412 6.955530 6.027879 5.065604 2.427803 1.397591 1.393103 0.000000 3.601175 4.190026 1.464218 6.122534 4.795621 7.245505 6.406861 5.327280 6.982011 2.866023 5.963951 4.552033 2.402524 7.688327 5.756170 7.991513 7.144628 0.000000 5.113438 4.867153 1.464196 6.761553 5.665079 7.958388 6.760203 5.637234 7.788439 3.754839 7.156328 5.765037 2.402606 7.839273 5.750859 7.921075 6.981831 2.402612 0.000000 8.360799 5.615394 8.500166 5.102826 6.039912 5.796595 3.790692 4.257684 7.223125 6.685526 7.970357 7.454984 7.282650 2.498812 3.789846 1.492702 2.496259 9.452438 9.261414 0.000000 4.955013 5.626305 2.462403 7.612324 6.282563 8.739354 7.845556 6.697504 8.446994 4.235250 7.354854 5.988637 3.755351 9.093134 6.964486 9.293780 8.337531 1.514859 2.884264 10.728341 0.000000 6.044817 5.127748 2.462306 6.930448 6.057746 8.181359 6.671108 5.553599 8.198362 4.251219 7.822926 6.453718 2.860808 7.541551 5.401079 7.428209 6.443676 3.758487 1.514671 8.638356 4.278686 0.000000 5.173000 4.316339 7.695564 2.138347 3.345095 1.095515 2.869137 4.132082 2.165372 5.705536 3.488114 3.957382 6.282161 3.193433 5.293148 4.574033 5.447629 8.030383 8.486830 5.424548 9.540444 8.543709 0.000000 4.666247 4.158834 7.688719 2.119291 3.072556 1.096583 3.097791 4.197107 2.168866 5.466148 2.885126 3.478370 6.393762 3.673530 5.438774 5.025425 5.757907 7.775917 8.710529 5.983668 9.230816 8.997463 1.769647 0.000000 2.303352 2.035873 2.765088 3.911751 2.630828 5.102641 4.213738 3.265916 5.175627 1.089310 4.239402 2.753550 2.225381 5.533084 4.005842 5.994314 5.360521 2.590108 4.149982 7.477962 3.920008 4.947575 5.971252 5.459578 0.000000 3.902343 2.068510 2.713442 4.242900 3.312042 5.670099 3.940952 2.631578 6.121856 1.096983 5.512553 4.045919 2.165786 5.006029 2.759124 5.066856 4.131175 3.263970 4.057902 6.490028 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4.207660 2.195805 5.841374 3.518457 4.014462 6.403287 3.206283 5.361937 4.591966 5.485457 8.169571 8.806956 5.478592 9.493494 9.220656 0.000000 4.771341 4.280213 7.820162 2.157331 3.144984 1.111241 3.147110 4.288240 2.186832 5.622504 2.901271 3.532550 6.528629 3.711262 5.531212 5.073680 5.821768 8.029111 9.014066 6.066507 9.170189 9.461436 1.773875 0.000000 2.377032 2.100673 2.669979 4.074469 2.750171 5.280469 4.366267 3.364667 5.324169 1.100180 4.363517 2.859513 2.172890 5.702980 4.118469 6.174144 5.484240 2.905398 4.113244 7.683658 3.743597 4.713247 6.152892 5.678774 0.000000 4.017115 2.110029 2.768855 4.383866 3.414955 5.829560 4.068646 2.703328 6.265178 1.103566 5.635394 4.156144 2.182127 5.148576 2.836563 5.217652 4.220108 3.751062 3.825965 6.655621 4.502852 3.812323 6.516732 6.243858 1.787145 0.000000 3.867966 4.348033 6.802802 2.837725 3.093558 2.179973 4.071466 4.812319 1.107510 5.382138 2.178258 2.866634 5.561146 4.976846 6.142170 6.255089 6.729766 6.790891 7.800875 7.404121 8.156371 8.592066 2.467509 3.089122 5.468703 6.349389 0.000000 4.575857 5.319013 8.104603 3.462012 3.925625 2.192604 4.791293 5.739249 1.106315 6.427977 2.184682 3.526790 6.913188 5.553466 7.109423 6.941914 7.595773 7.977693 9.248520 7.978471 9.199451 10.027721 2.578686 2.465194 6.331984 7.330023 1.781971 0.000000 2.939883 4.292038 6.869384 3.265291 2.999687 2.840921 4.621266 5.098414 2.187306 5.093824 1.110929 2.147338 5.915388 5.745599 6.483166 6.989393 7.280271 6.583955 8.229200 8.259391 7.540108 9.032537 3.872962 2.738228 4.653127 5.931537 3.095886 2.505821 0.000000 2.573127 4.672109 6.486894 3.914094 3.397713 3.530791 5.313145 5.656560 2.208426 5.256949 1.104450 2.145760 5.622424 6.519588 7.052902 7.750207 7.955457 5.995358 7.729640 9.069110 7.066699 8.755437 4.372709 3.901152 4.827714 6.274417 2.519698 2.547546 1.778149 0.000000 4.394042 2.815824 2.124823 4.709271 3.848314 6.050062 4.437787 3.274279 6.245961 2.179866 5.921373 4.519583 1.105353 5.436907 3.412735 5.519690 4.618161 3.380856 2.521391 6.889718 4.631470 2.762623 6.482818 6.829282 3.080625 2.480268 5.892029 7.345194 6.616731 6.363777 0.000000 2.934959 2.696258 2.162444 4.244866 3.123974 5.337988 4.541642 3.706240 5.124472 2.179539 4.599639 3.255341 1.114878 5.790598 4.435997 6.278921 5.677976 2.596022 3.078940 7.732048 4.099021 4.019466 5.912762 6.153275 2.560065 3.090052 4.732310 6.178060 5.396535 4.834195 1.785810 0.000000 6.661445 4.498772 8.075086 2.966219 4.265412 3.224234 2.190952 3.476137 4.703111 5.917704 5.628195 5.504554 6.641341 1.096530 3.976422 2.172574 3.451376 8.854644 8.891270 2.767797 10.097256 8.833601 2.760365 3.425961 6.543829 6.156590 4.921233 5.264945 5.827008 6.643344 6.384040 6.571683 0.000000 5.765058 2.893883 4.449706 4.511652 4.218815 5.995491 3.493376 2.198597 6.861787 2.965622 6.735440 5.462844 3.552656 3.974598 1.094847 3.482137 2.176418 5.731999 4.965546 4.730234 6.612592 4.361364 6.342304 6.440444 3.944720 2.339275 6.868823 7.911595 7.074583 7.557172 3.043937 4.348279 5.071108 0.000000 7.720520 4.688022 6.854610 5.319035 5.667307 6.551570 3.913624 3.410331 7.769933 5.273704 8.067319 7.100793 5.823243 3.436191 2.161172 2.184699 1.097325 8.150466 7.204882 2.729718 9.098426 6.422309 6.539283 6.891545 6.233473 4.771594 7.796416 8.689436 8.348249 9.018875 5.140686 6.421534 4.344792 2.494153 0.000000 4.038922 5.089087 2.159323 6.760082 5.458624 7.712600 7.193383 6.250224 7.164132 4.015153 6.252945 5.022107 2.963443 8.489236 6.824392 8.921351 8.155487 1.119026 2.667767 10.382478 2.189098 4.181076 8.405839 8.431870 3.795333 4.650353 6.791725 8.087355 6.946293 6.083068 3.735010 2.752280 9.282436 6.438169 8.766872 0.000000 2.598974 3.913638 2.112362 5.603913 4.207351 6.570328 6.133632 5.225637 6.113498 2.850125 5.012510 3.687131 2.497767 7.507529 5.965637 8.039230 7.342575 1.105309 3.399324 9.549397 2.171205 4.624917 7.406746 7.132921 2.266144 3.578376 5.991607 7.042910 5.527393 4.984879 3.571404 2.403609 8.285878 5.680186 8.051076 1.777671 0.000000 5.637973 5.175660 2.164497 7.003091 5.983574 8.186974 6.935387 5.832355 8.025488 4.192288 7.534627 6.187883 2.713475 7.946099 5.914776 8.009459 7.060618 2.948755 1.119939 9.305821 3.915842 2.189330 8.628605 9.033107 4.650056 4.469023 7.497775 9.063346 8.325764 7.646023 2.569857 2.963875 8.845667 5.361330 7.422255 2.725128 3.775983 0.000000 5.996422 5.844180 2.100882 7.920408 6.734244 9.156887 7.887467 6.644972 8.973902 4.543386 8.218913 6.791673 3.400967 8.978837 6.671546 9.003282 7.922327 2.542468 1.105359 10.344864 2.763329 2.162897 9.749977 9.875262 4.716117 4.610988 8.600513 10.006273 8.860427 8.290645 3.598942 3.902017 9.937398 5.939295 8.221988 2.615748 3.616178 1.781127 0.000000 9.070199 6.232908 8.928240 5.839812 6.725269 6.579042 4.506905 4.857438 7.934765 7.232377 8.714871 8.159119 7.669197 3.293658 4.202515 2.182274 2.864108 10.122599 9.272301 1.106683 11.279400 8.659253 6.119019 6.908024 8.170376 7.037283 7.894135 8.639002 9.031603 9.687987 6.958282 7.945754 3.550513 4.946317 2.767711 10.568762 9.904595 9.230765 10.356542 0.000000 9.067530 6.228928 9.219017 5.828238 6.718396 6.563614 4.496696 4.857025 8.045166 7.243350 8.679266 8.147236 8.008767 3.280821 4.212684 2.182145 2.878378 10.357561 9.754125 1.106813 11.380137 9.129476 6.272322 6.619805 8.055276 6.926403 8.244382 8.708548 8.780426 9.733699 7.462018 8.384396 3.528543 4.962762 2.794948 10.957960 10.042703 9.895783 10.797099 1.779501 0.000000 8.789417 6.202978 9.443598 5.225263 6.364730 5.639345 4.082579 4.892892 7.104190 7.435397 8.006937 7.724987 8.085784 2.662313 4.670291 2.180654 3.480132 10.467428 10.024843 1.103649 11.650419 9.616932 5.098111 5.770098 8.225200 7.380813 7.232412 7.646929 8.187765 9.024974 7.572119 8.225898 2.415245 5.626715 3.804642 10.935885 10.064776 10.000690 11.105906 1.784374 1.784221 0.000000 4.723860 5.411170 2.783294 7.458256 6.085436 8.587643 7.711575 6.540135 8.343609 4.011686 7.153674 5.783258 3.928911 8.991860 6.882480 9.246970 8.273653 2.181776 3.642595 10.710545 1.104057 4.464322 9.469877 8.991221 3.419693 4.072467 8.356784 9.275482 7.425636 7.212373 4.778919 4.432841 9.898533 6.261976 8.751948 3.105848 2.513339 4.530401 3.343128 11.055660 10.995628 11.391217 0.000000 5.685367 6.339693 2.825722 8.398097 7.044362 9.531935 8.608095 7.407166 9.188611 4.926288 8.116887 6.754330 4.261656 9.854162 7.652140 10.044159 9.016571 2.208256 2.964249 11.479318 1.105845 3.982504 10.312946 10.092709 4.597732 5.045825 8.997142 10.140598 8.576841 8.059442 4.919561 4.664949 10.778048 6.962028 9.422407 2.577020 3.107850 3.708319 2.194756 11.673030 11.852849 12.191976 1.786430 0.000000 4.804251 6.274415 3.476155 8.066044 6.655275 9.003322 8.555276 7.535754 8.454091 5.010420 7.209037 6.022943 4.599044 9.910250 8.076078 10.329622 9.477774 2.186783 4.162570 11.826319 1.106179 5.382020 9.880849 9.484195 4.349150 5.385152 8.355465 9.297191 7.585388 6.994105 5.521967 4.709229 10.731307 7.570419 10.048974 2.508457 2.509143 4.728379 3.654927 12.150327 12.231250 12.420486 1.795741 1.785828 0.000000 6.659888 5.414017 2.774653 7.658477 6.666654 9.093282 7.215610 5.804960 9.328566 4.173959 8.703891 7.177894 3.576422 8.078051 5.351914 7.764819 6.468473 3.988280 2.181527 8.976757 4.162856 1.104059 9.634726 9.694124 4.656235 3.652369 9.106852 10.423017 9.199224 9.077574 3.364130 4.563951 9.141445 4.374619 6.514383 4.569932 4.756479 3.105878 2.502177 8.961594 9.234806 9.885988 4.060961 3.805794 5.258745 0.000000 6.341629 4.649133 2.826548 6.677111 5.885710 8.094786 6.117103 4.802080 8.413191 3.756716 8.057839 6.603235 2.916977 6.861293 4.300342 6.523731 5.305071 4.280713 2.205356 7.691606 5.024565 1.105892 8.475759 8.809980 4.570139 3.418950 8.072049 9.516500 8.677798 8.499424 2.195804 3.797169 7.895130 3.465051 5.388807 4.668774 4.894706 2.574904 3.099686 7.567410 8.092297 8.566902 5.091330 4.865666 6.082492 1.787925 0.000000 7.463236 6.254286 3.473667 8.311740 7.414103 9.684955 7.853115 6.549273 9.843160 5.187925 9.389957 7.929835 4.139617 8.624873 6.080837 8.280965 7.052467 4.634922 2.189973 9.399401 5.041274 1.106261 10.083978 10.434087 5.800135 4.899837 9.426692 10.932907 10.049543 9.685582 3.639273 4.882524 9.644148 5.209968 7.047254 4.813416 5.531903 2.508530 2.504978 9.195356 9.790158 10.286313 5.286071 4.504262 6.050736 1.797249 1.784117 0.000000 0.3450030 0.1869607 0.1271376 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= 263 263 263 264 264 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 14777 LenP2D= 45795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.98D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -922.627739717993 -922.794633675209 -0.166893957216 -922.989126812340 -0.194493137131 -922.196808956687 0.792317855653 -923.002335120672 -0.805526163985 -923.086574640327 -0.084239519654 -923.089118309731 -0.002543669405 -923.089326312673 -0.000208002942 -923.089365674995 -0.000039362323 -923.089370118259 -0.000004443264 -923.089204243305 0.000165874954 -923.089204657365 -0.000000414060 -923.089204532045 0.000000125320 -923.089204793207 -0.000000261162 -923.089204815603 -0.000000022396 -923.089204816412 -0.000000000809 -923.089204816543 -0.000000000131 -923.089204816527 0.000000000016 -923.089204817 18 9.200015701774e+02 -5.801036139027e+03 2.130966145028e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.98200100e-01 1.07375439e-01 3.48361975e-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 8 7 7 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 0.064630340 -0.003874990 -0.011434485 0.024327535 0.022338054 -0.009784565 0.000668621 0.004091002 -0.003179273 -0.024396949 -0.011363922 0.007725532 -0.002835310 -0.008813690 0.005856096 0.000646045 -0.000696106 0.002668467 -0.026517775 -0.009455317 0.005653254 0.019467093 0.010346804 -0.004404062 -0.002542310 -0.000436738 -0.000875627 -0.005080486 0.002129232 -0.013171376 -0.003322141 0.003106068 0.008664429 -0.046634604 -0.008281647 0.006399164 -0.007667286 -0.000038555 -0.009289680 -0.000696935 -0.003299066 0.001073344 0.003873019 0.007420276 -0.002438676 -0.021128993 -0.013226325 0.009420597 0.023773239 0.008093208 -0.007124818 0.010334809 0.002656725 -0.014969996 0.001864386 0.017109915 -0.001750857 -0.005863184 0.004326733 0.003802875 0.014576222 -0.003986990 -0.001832364 -0.000872361 0.007441923 0.013245898 -0.006697517 0.001105966 0.003204353 -0.006462185 -0.004448308 -0.005510383 0.008770275 -0.005270112 0.003537470 0.002065405 0.007889958 -0.000631315 0.001791131 0.001716155 0.005649374 -0.003096352 -0.006281341 0.001097238 -0.001755918 -0.003843677 -0.007364251 0.005760326 -0.004096524 -0.001233952 0.000624604 0.005794064 0.002794904 -0.001866867 -0.012174147 0.007230776 -0.006102855 -0.001797778 0.001974844 0.006223891 0.002814036 -0.001639752 -0.001614154 0.005608515 -0.000152475 -0.001388192 -0.011228942 0.007383835 -0.010117862 -0.001277755 -0.001072966 0.002543448 -0.011977819 0.009031607 0.005220225 -0.002966166 -0.005787244 -0.000590705 0.006549793 -0.000259132 -0.006973284 0.002586011 -0.005240764 -0.005347805 -0.002654668 0.001957462 -0.001630994 0.005849882 -0.001455373 0.005440964 0.002114043 0.003889170 0.002439392 -0.004982150 -0.003976947 -0.001854119 0.002471493 -0.005316022 -0.006139397 -0.000015236 0.002797605 0.004155571 0.002928111 0.004838062 0.064630340 0.010241143 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -923.116848868672 -923.116916110005 -0.000067241333 -923.116814716543 0.000101393462 -923.116813542343 0.000001174199 -923.116815223447 -0.000001681103 -923.116815273903 -0.000000050456 -923.116815322573 -0.000000048670 -923.116815335555 -0.000000012981 -923.116815335708 -0.000000000153 -923.116815335745 -0.000000000037 -923.116815335782 -0.000000000037 -923.116815336 11 9.183495065876e+02 -5.731902878605e+03 2.097459975964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679690. IVT= 243862 IEndB= 243862 NGot= 939524096 MDV= 250017479 LenX= 250017479 LenY= 249943054 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= 37128 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.742184 -14.046895 -13.977488 -9.981771 -9.939888 -9.934826 -9.925927 -9.913270 -9.912562 -9.912084 -9.912081 -9.909170 -9.908344 -9.906936 -9.905638 -9.904770 -9.903567 -9.902930 -9.901747 -9.891022 -9.878538 -9.870794 -0.935637 -0.902845 -0.826001 -0.774682 -0.760474 -0.718940 -0.695592 -0.681160 -0.676323 -0.657770 -0.652770 -0.635894 -0.609845 -0.579831 -0.566532 -0.549170 -0.547447 -0.521686 -0.510253 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0.349520 0.354308 0.354972 0.364527 0.369082 0.378306 0.383132 0.386946 0.390560 0.396858 0.400476 0.403751 0.408090 0.415575 0.419726 0.423083 0.429190 0.441641 0.455114 0.457428 0.459651 0.467053 0.474250 0.482691 0.490799 0.495661 0.505341 0.509171 0.517259 0.524083 0.537136 0.545725 0.563062 0.575880 0.590564 0.594542 0.606331 0.609965 0.629658 0.636544 0.654918 0.677326 0.698574 0.714751 0.744330 0.764494 0.771808 0.791492 0.807146 0.820926 0.857005 0.865344 0.869679 0.882447 0.891175 0.898096 0.910356 0.920480 0.934378 0.949141 0.961710 0.967089 0.979269 0.984415 0.986166 0.999564 1.009803 1.026317 1.037626 1.054866 1.066088 1.069365 1.075577 1.086504 1.099428 1.101440 1.108583 1.110328 1.120161 1.126828 1.133851 1.147967 1.157915 1.176644 1.187860 1.198214 1.206152 1.226331 1.255781 1.270900 1.287002 1.291021 1.297701 1.338311 1.347402 1.357878 1.390374 1.407471 1.436433 1.447975 1.534721 1.586731 1.770287 22.306036 22.480417 22.513772 22.545130 22.566975 22.570161 22.576871 22.585673 22.628518 22.636621 22.645721 22.651962 22.658984 22.665951 22.672375 22.698664 22.723966 22.773872 22.832373 31.550685 31.564271 41.582945 29.117058 22.045014 22.049653 15.955983 15.952781 15.952450 15.957161 15.957916 15.952747 15.956485 15.959202 15.954479 15.957177 15.951536 15.955307 15.958398 15.954063 15.958828 15.955991 15.956067 15.957142 15.957169 2.520754 1.902341 1.713445 1.546242 1.470039 1.479604 1.567026 1.540856 1.413613 1.611528 1.557055 1.504746 1.556056 1.477913 1.527717 1.391215 1.498133 1.451481 1.499026 1.348826 1.404410 1.342845 1.198887 1.251580 1.108434 1.132235 1.342559 1.224852 1.256639 1.154130 1.107485 1.209950 1.190485 1.183378 1.326339 1.006034 1.292098 1.744991 1.274282 1.215529 1.238084 1.170325 1.203434 1.460330 1.325948 1.287206 1.141179 1.267620 1.380235 1.321703 1.433365 1.294645 1.289302 1.319922 1.200537 1.399363 2.309991 1.519056 1.695141 1.780566 1.572450 1.560404 1.683786 1.099936 1.422018 1.114990 1.095590 1.102902 1.320930 1.082116 1.406493 1.338041 1.310946 1.352910 1.158602 1.295231 1.265646 1.166653 1.632367 1.240090 1.215455 1.145423 1.114926 1.113416 1.233414 1.079445 1.255308 1.084331 1.259242 1.372317 1.060570 1.186273 1.126860 1.256850 1.190419 1.169452 1.434947 1.326485 1.252081 1.396437 1.499007 1.499104 1.879504 1.401911 1.503656 1.347685 1.464599 1.381773 1.297568 1.549292 1.375626 1.568353 1.599393 1.324412 1.391658 1.367940 1.427088 1.551383 1.501073 1.577217 1.552054 1.612508 2.089213 1.662619 1.603541 1.709107 2.069120 2.087929 2.078859 1.929844 1.890825 1.651129 1.959906 2.118444 1.909909 2.154833 1.880104 1.806694 2.178374 2.257640 1.973075 2.163004 2.012212 2.064334 2.120874 2.132938 2.393640 1.954393 2.017203 1.803827 2.028687 1.926788 2.154005 1.955537 1.795231 2.791354 2.581505 2.084783 2.481350 1.776014 1.828462 2.512640 2.232752 2.602310 2.434602 2.457301 2.327186 2.238513 2.331574 2.570475 2.273567 2.321938 2.367026 2.664993 2.410591 2.538403 2.485409 2.843531 2.665261 2.919188 2.698377 2.744343 2.999912 2.878311 2.986812 2.915641 3.017009 2.950234 2.882524 2.977440 2.865447 2.932729 2.889240 2.766290 2.808712 2.636366 2.537701 2.708784 2.610877 2.754706 2.679381 2.637941 2.657661 2.729802 2.705700 2.678398 2.638395 2.865795 2.685796 2.708465 2.778569 2.790646 2.766995 2.952745 2.860752 2.924528 2.922735 2.759065 2.769164 2.917788 2.797220 2.855108 2.806739 2.940892 3.043730 4.006461 4.023283 5.095534 57.412819 57.417046 57.403126 57.411462 57.412787 57.411530 57.411308 57.407147 57.399366 57.383894 57.394875 57.387019 57.385165 57.386183 57.393734 57.388623 57.400417 57.389754 57.389346 80.072138 80.071279 105.841776 9.183495065876D+02 PT9442.800S Wed May 3 10:51:20 2017 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 O N N 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 -0.222484 -0.175434 -0.046022 0.197306 0.022530 -0.526984 0.146940 0.218676 -0.420938 -0.489460 -0.506087 0.100547 -0.364357 -0.602438 -0.360829 0.489036 -0.422482 -0.302666 -0.320576 -0.830018 -0.748776 -0.744507 0.227637 0.227696 0.276114 0.225864 0.219710 0.213903 0.240628 0.239759 0.236957 0.212794 0.246647 0.251042 0.239758 0.201260 0.213100 0.182161 0.228420 0.221752 0.236123 0.224509 0.229707 0.220684 0.218462 0.230672 0.224150 0.219513 0.00000 -9.93483 -9.92593 -9.91327 -9.91256 -9.91208 -9.91208 -9.90917 -9.90834 -9.90694 -9.90564 -9.90477 -9.90357 -9.90293 -9.90175 -9.89102 -9.87854 -9.87079 -0.93564 -0.90284 -0.82600 -0.77468 -0.76047 -0.71894 -0.69559 -0.68116 -0.67632 -0.65777 -0.65277 -0.63589 -0.60984 -0.57983 -0.56653 -0.54917 -0.54745 -0.52169 -0.51025 -0.49795 -0.48190 -0.45412 -0.43218 -0.42700 -0.42275 -0.42010 -0.40555 -0.39506 -0.39123 -0.38965 -0.38323 -0.38188 -0.37571 -0.37220 -0.36960 -0.36806 -0.35886 -0.35543 -0.34331 -0.33564 -0.33096 -0.32512 -0.32359 -0.31773 -0.31229 -0.30840 -0.30417 -0.30031 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0.21467 0.13403 0.23101 0.51261 0.26078 0.50962 0.26645 0.50958 0.22685 0.51429 0.25980 0.51257 0.26930 0.51399 0.27656 0.50675 0.26206 0.50913 0.24950 0.51768 0.26885 0.51276 0.25753 0.51641 0.24190 0.51518 0.24265 0.51572 0.25642 0.51328 0.29947 0.51419 0.22639 0.51296 0.29863 0.51775 0.27532 0.50846 0.26405 0.50829 0.26306 0.51169 0.26485 0.50944 0.26618 0.51262 0.28554 0.50940 0.28268 0.50914 0.26374 0.51277 0.27997 0.50950 0.28373 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 O N N 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 -0.263180 -0.192483 -0.100154 0.198379 0.051910 -0.518665 0.143664 0.218164 -0.411739 -0.441321 -0.497224 0.104089 -0.376834 -0.613708 -0.346966 0.457433 -0.352257 -0.348688 -0.329292 -0.825173 -0.672767 -0.675146 0.226608 0.223924 0.263560 0.225913 0.218126 0.209450 0.231190 0.241377 0.213471 0.229708 0.241690 0.242174 0.227864 0.187253 0.259422 0.188410 0.206923 0.227489 0.228645 0.223467 0.224377 0.201846 0.207919 0.227119 0.207264 0.206770 0.00000 -9.17719525e-01 2.77996087e-01 4.99791677e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3326 0.7066 1.2703 2.7485 -125.0495 -124.2281 -135.3998 7.2436 2.0914 -1.0162 3.1763 3.9977 -7.1740 7.2436 2.0914 -1.0162 -67.8949 -5.8932 -17.3355 -55.2479 10.5385 18.0672 -6.8774 -7.7752 0.6860 -1.0158 -7088.7281 -3696.1339 -469.6525 -72.0657 84.4941 -27.5415 -154.5611 73.1051 -141.0031 -1811.1679 -1336.4465 -726.3989 -22.7716 46.0327 -3.1052 0 -923.1168153 5.424E-9 2.133E-5 2.3614794,2.9722048,-5.3336842,5.3854482,1.5548765,-0.7555334 C01 [X(C19H26N2O1)] -0.9177195 0.2779961 0.4997917 @ 0.000019106 0.000016729 -0.000001557 0.000033305 -0.000022293 0.000139235 -0.000012635 0.000010655 0.000004957 -0.000019188 0.000023038 -0.000013025 -0.000023413 -0.000012397 -0.000083307 0.000008652 -0.000002549 0.000000605 0.000010741 -0.000003512 0.000011053 0.000015869 -0.000012640 -0.000059781 -0.000034147 0.000006678 0.000030617 -0.000029080 0.000008186 -0.000025836 0.000083543 -0.000012153 -0.000072980 -0.000022709 -0.000021705 0.000057898 0.000010984 0.000004133 -0.000001615 -0.000004748 0.000015157 0.000005739 -0.000010180 0.000012768 0.000006684 -0.000016416 -0.000025994 0.000001566 0.000014510 0.000002298 -0.000006232 0.000038523 -0.000001756 -0.000015347 -0.000012570 -0.000004996 -0.000007435 -0.000005509 -0.000001499 0.000005215 -0.000031185 0.000011654 0.000029629 0.000002090 -0.000021908 0.000001457 0.000001269 -0.000003533 -0.000004267 0.000005107 -0.000006584 -0.000007271 0.000000449 -0.000002334 -0.000009005 0.000007320 0.000007839 -0.000007944 0.000002954 -0.000001853 -0.000004476 0.000004011 -0.000001097 -0.000005154 -0.000027772 0.000003865 0.000008858 -0.000007050 0.000007432 -0.000000844 -0.000018278 -0.000001932 -0.000000123 0.000004832 0.000009789 -0.000007182 0.000000936 -0.000006227 -0.000001545 -0.000000017 0.000001663 0.000001998 -0.000001048 -0.000000501 0.000004336 0.000001760 -0.000006102 0.000008445 -0.000006229 0.000012585 0.000011969 0.000006946 -0.000004303 0.000012440 0.000001330 0.000007479 -0.000005257 -0.000003368 -0.000000992 -0.000000585 0.000003289 -0.000002928 -0.000000474 -0.000000612 -0.000002604 -0.000003226 0.000012246 -0.000000594 -0.000008792 -0.000006967 0.000003496 0.000000064 0.000009196 -0.000002722 -0.000002248 0.000000542 0.000014985 0.000002798 -0.000002525 0.000005546 0.000002801 -0.000003862 0.000001735 0.000007146 272.2160999999998 AuxInfo=1/0/N:21,22,20,18,19,9,6,11,17,15,13,10,14,16,4,7,8,12,5,3,2,1/E:(1,2)(4,5)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48O1NNC3C3CC3C3CCCC3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s2s7;s6;s2;s9;s1s5s11;s3s10;s7;s8;s14;s15s16;s3;s3;s16;s18;s19;s6;s6;s10;s10;s9;s9;s11;s11;s13;s13;s14;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000029165 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.2160999999998 0 1 AuxInfo=1/0/N:21,22,20,18,19,9,6,11,17,15,13,10,14,16,4,7,8,12,5,3,2,1/E:(1,2)(4,5)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48O1NNC3C3CC3C3CCCC3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s2s7;s6;s2;s9;s1s5s11;s3s10;s7;s8;s14;s15s16;s3;s3;s16;s18;s19;s6;s6;s10;s10;s9;s9;s11;s11;s13;s13;s14;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14963.inp" -scrdir="/scratch/" chk=000029165-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000029165 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000051 0.079847 0.024941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.107989e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1792.9765848108 272 632 272 81 81 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 48 48 48 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 0 272.2160999999998 AuxInfo=1/0/N:21,22,20,18,19,9,6,11,17,15,13,10,14,16,4,7,8,12,5,3,2,1/E:(1,2)(4,5)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48O1NNC3C3CC3C3CCCC3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s2s7;s6;s2;s9;s1s5s11;s3s10;s7;s8;s14;s15s16;s3;s3;s16;s18;s19;s6;s6;s10;s10;s9;s9;s11;s11;s13;s13;s14;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.032681 0.000000 4.103684 3.800585 0.000000 3.715369 2.310255 5.903376 0.000000 2.425742 1.414451 4.675986 1.415227 0.000000 4.318593 3.749965 7.157518 1.507418 2.564299 0.000000 4.711232 2.307826 5.951113 1.435771 2.292610 2.671065 0.000000 4.367561 1.395252 4.743744 2.314287 2.271344 3.798213 1.444791 0.000000 3.718835 4.244078 7.052669 2.505863 2.861430 1.550132 3.882366 4.714211 0.000000 3.010945 1.475558 2.483333 3.741379 2.583775 5.111432 3.737187 2.550158 5.355125 0.000000 2.452253 3.880259 6.279220 2.893415 2.519925 2.562220 4.305905 4.742652 1.548251 4.683366 0.000000 1.276585 2.569985 4.796586 2.538397 1.461399 3.042915 3.703142 3.691040 2.583124 3.170880 1.536778 0.000000 3.448037 2.517706 1.480125 4.525109 3.404900 5.808594 4.543716 3.418966 5.828098 1.550253 5.260602 3.790715 0.000000 6.127211 3.644929 7.140365 2.628398 3.702736 3.394761 1.424218 2.478579 4.806632 4.995585 5.496743 5.078002 5.736007 0.000000 5.577074 2.549284 5.013250 3.663499 3.663179 5.096205 2.492347 1.416138 6.098433 3.163172 6.154377 5.042648 3.868763 2.879895 0.000000 7.033363 4.212632 7.323699 3.847489 4.673069 4.780132 2.449538 2.836507 6.152266 5.330500 6.738782 6.119961 6.013041 1.406159 2.492746 0.000000 6.775344 3.760886 6.361292 4.223406 4.630363 5.460527 2.816467 2.413405 6.676452 4.551787 6.992204 6.079359 5.192601 2.452793 1.404248 1.437859 0.000000 3.651967 4.466350 1.491649 6.342441 4.987743 7.405581 6.698633 5.651919 7.013850 3.226355 6.017480 4.655148 2.471054 8.008409 6.178159 8.389162 7.555469 0.000000 5.477080 4.939109 1.485269 6.994673 5.887900 8.267895 6.881481 5.645664 8.188358 3.735765 7.556135 6.111220 2.487468 7.930510 5.652638 7.939059 6.880551 2.489963 0.000000 8.519668 5.731848 8.756812 5.172877 6.130945 5.868617 3.855371 4.355303 7.306371 6.831537 8.048594 7.558021 7.466190 2.552260 3.863917 1.519603 2.553870 9.870269 9.271604 0.000000 4.681429 5.613819 2.525451 7.584369 6.196390 8.658044 7.911350 6.786568 8.274339 4.248808 7.129156 5.796866 3.784616 9.216163 7.194205 9.523343 8.589226 1.540491 3.201195 10.998064 0.000000 6.471875 5.234668 2.522307 7.364284 6.416904 8.757160 6.949185 5.609823 8.932650 4.110296 8.420948 6.934336 3.162764 7.803251 5.230652 7.540320 6.319878 3.821205 1.540884 8.750023 4.323081 0.000000 5.275538 4.429334 7.818322 2.162708 3.404950 1.106850 2.900395 4.207660 2.195805 5.841373 3.518457 4.014462 6.403287 3.206282 5.361937 4.591966 5.485456 8.169570 8.806955 5.478592 9.493493 9.220656 0.000000 4.771341 4.280213 7.820161 2.157331 3.144984 1.111241 3.147110 4.288241 2.186832 5.622504 2.901271 3.532551 6.528629 3.711262 5.531212 5.073680 5.821767 8.029111 9.014066 6.066507 9.170189 9.461436 1.773875 0.000000 2.377032 2.100673 2.669979 4.074469 2.750172 5.280469 4.366267 3.364667 5.324168 1.100181 4.363517 2.859513 2.172890 5.702981 4.118470 6.174144 5.484241 2.905398 4.113244 7.683658 3.743596 4.713248 6.152892 5.678774 0.000000 4.017116 2.110029 2.768855 4.383866 3.414955 5.829560 4.068646 2.703328 6.265177 1.103566 5.635395 4.156144 2.182127 5.148576 2.836563 5.217652 4.220108 3.751062 3.825965 6.655621 4.502853 3.812323 6.516731 6.243858 1.787146 0.000000 3.867966 4.348033 6.802802 2.837725 3.093557 2.179973 4.071466 4.812319 1.107511 5.382137 2.178258 2.866635 5.561146 4.976846 6.142171 6.255089 6.729765 6.790891 7.800874 7.404121 8.156371 8.592066 2.467509 3.089122 5.468703 6.349389 0.000000 4.575857 5.319013 8.104602 3.462013 3.925625 2.192604 4.791293 5.739249 1.106316 6.427977 2.184682 3.526791 6.913189 5.553466 7.109423 6.941915 7.595773 7.977694 9.248520 7.978471 9.199451 10.027722 2.578687 2.465194 6.331984 7.330023 1.781972 0.000000 2.939883 4.292039 6.869384 3.265291 2.999686 2.840921 4.621266 5.098415 2.187305 5.093824 1.110929 2.147338 5.915388 5.745599 6.483166 6.989393 7.280271 6.583956 8.229200 8.259392 7.540108 9.032537 3.872962 2.738228 4.653127 5.931538 3.095886 2.505821 0.000000 2.573126 4.672109 6.486893 3.914093 3.397712 3.530791 5.313144 5.656560 2.208426 5.256949 1.104450 2.145759 5.622424 6.519588 7.052902 7.750207 7.955456 5.995358 7.729639 9.069110 7.066699 8.755437 4.372708 3.901152 4.827713 6.274417 2.519698 2.547546 1.778149 0.000000 4.394042 2.815823 2.124822 4.709272 3.848315 6.050063 4.437787 3.274278 6.245960 2.179865 5.921373 4.519583 1.105352 5.436908 3.412736 5.519691 4.618161 3.380855 2.521391 6.889719 4.631470 2.762623 6.482818 6.829283 3.080625 2.480268 5.892029 7.345195 6.616731 6.363777 0.000000 2.934959 2.696258 2.162444 4.244866 3.123974 5.337988 4.541642 3.706240 5.124472 2.179539 4.599639 3.255341 1.114878 5.790598 4.435997 6.278921 5.677976 2.596022 3.078939 7.732048 4.099021 4.019466 5.912762 6.153275 2.560066 3.090052 4.732310 6.178060 5.396535 4.834195 1.785810 0.000000 6.661444 4.498772 8.075086 2.966219 4.265412 3.224234 2.190952 3.476137 4.703111 5.917704 5.628195 5.504554 6.641341 1.096529 3.976422 2.172574 3.451375 8.854644 8.891270 2.767797 10.097256 8.833602 2.760365 3.425960 6.543829 6.156590 4.921233 5.264945 5.827008 6.643344 6.384040 6.571683 0.000000 5.765058 2.893884 4.449706 4.511652 4.218815 5.995492 3.493376 2.198596 6.861787 2.965622 6.735441 5.462844 3.552656 3.974599 1.094847 3.482137 2.176418 5.732000 4.965547 4.730233 6.612593 4.361365 6.342304 6.440444 3.944721 2.339275 6.868823 7.911595 7.074584 7.557171 3.043937 4.348279 5.071108 0.000000 7.720520 4.688022 6.854610 5.319035 5.667307 6.551570 3.913624 3.410330 7.769933 5.273704 8.067319 7.100793 5.823243 3.436191 2.161171 2.184699 1.097325 8.150466 7.204882 2.729717 9.098426 6.422309 6.539282 6.891545 6.233474 4.771594 7.796416 8.689436 8.348249 9.018874 5.140686 6.421534 4.344792 2.494153 0.000000 4.038923 5.089087 2.159323 6.760083 5.458624 7.712601 7.193383 6.250224 7.164132 4.015153 6.252946 5.022107 2.963443 8.489237 6.824392 8.921352 8.155487 1.119026 2.667767 10.382478 2.189098 4.181076 8.405839 8.431871 3.795333 4.650353 6.791726 8.087356 6.946294 6.083068 3.735009 2.752281 9.282437 6.438169 8.766872 0.000000 2.598975 3.913638 2.112361 5.603913 4.207351 6.570328 6.133632 5.225637 6.113498 2.850125 5.012511 3.687131 2.497767 7.507529 5.965638 8.039230 7.342575 1.105309 3.399323 9.549397 2.171204 4.624917 7.406745 7.132921 2.266144 3.578377 5.991607 7.042910 5.527394 4.984879 3.571404 2.403610 8.285878 5.680187 8.051076 1.777672 0.000000 5.637973 5.175659 2.164497 7.003090 5.983574 8.186974 6.935387 5.832354 8.025487 4.192288 7.534627 6.187883 2.713475 7.946099 5.914776 8.009459 7.060617 2.948755 1.119939 9.305821 3.915842 2.189330 8.628604 9.033106 4.650055 4.469022 7.497774 9.063346 8.325764 7.646023 2.569857 2.963874 8.845666 5.361330 7.422255 2.725127 3.775983 0.000000 5.996422 5.844179 2.100882 7.920408 6.734244 9.156887 7.887467 6.644971 8.973902 4.543386 8.218913 6.791673 3.400967 8.978837 6.671546 9.003283 7.922327 2.542468 1.105359 10.344864 2.763329 2.162897 9.749976 9.875262 4.716117 4.610988 8.600513 10.006273 8.860427 8.290645 3.598942 3.902017 9.937398 5.939296 8.221988 2.615747 3.616178 1.781127 0.000000 9.070200 6.232908 8.928240 5.839813 6.725270 6.579043 4.506905 4.857438 7.934766 7.232377 8.714871 8.159120 7.669197 3.293658 4.202515 2.182274 2.864108 10.122600 9.272302 1.106683 11.279400 8.659253 6.119020 6.908024 8.170377 7.037283 7.894136 8.639003 9.031603 9.687987 6.958283 7.945754 3.550513 4.946318 2.767711 10.568763 9.904595 9.230765 10.356542 0.000000 9.067531 6.228928 9.219017 5.828239 6.718397 6.563615 4.496697 4.857025 8.045167 7.243350 8.679266 8.147237 8.008767 3.280821 4.212684 2.182145 2.878378 10.357561 9.754126 1.106813 11.380137 9.129476 6.272323 6.619805 8.055276 6.926403 8.244382 8.708549 8.780427 9.733699 7.462018 8.384397 3.528543 4.962762 2.794948 10.957961 10.042703 9.895783 10.797099 1.779501 0.000000 8.789416 6.202978 9.443597 5.225262 6.364730 5.639344 4.082579 4.892891 7.104189 7.435397 8.006936 7.724987 8.085783 2.662313 4.670290 2.180654 3.480131 10.467427 10.024842 1.103649 11.650418 9.616932 5.098111 5.770097 8.225200 7.380812 7.232412 7.646929 8.187765 9.024973 7.572119 8.225897 2.415244 5.626714 3.804641 10.935884 10.064776 10.000689 11.105905 1.784374 1.784221 0.000000 4.723860 5.411171 2.783295 7.458256 6.085437 8.587643 7.711575 6.540135 8.343609 4.011686 7.153674 5.783257 3.928912 8.991861 6.882481 9.246971 8.273654 2.181777 3.642596 10.710546 1.104057 4.464323 9.469876 8.991221 3.419693 4.072468 8.356785 9.275483 7.425637 7.212373 4.778919 4.432842 9.898533 6.261977 8.751949 3.105849 2.513339 4.530402 3.343128 11.055661 10.995628 11.391217 0.000000 5.685367 6.339693 2.825723 8.398097 7.044362 9.531935 8.608095 7.407165 9.188611 4.926287 8.116887 6.754330 4.261656 9.854162 7.652140 10.044159 9.016570 2.208256 2.964249 11.479317 1.105845 3.982504 10.312945 10.092709 4.597731 5.045824 8.997142 10.140598 8.576841 8.059442 4.919560 4.664948 10.778048 6.962028 9.422407 2.577020 3.107849 3.708319 2.194756 11.673030 11.852848 12.191975 1.786430 0.000000 4.804251 6.274415 3.476155 8.066044 6.655275 9.003323 8.555276 7.535754 8.454091 5.010420 7.209037 6.022942 4.599044 9.910250 8.076078 10.329622 9.477774 2.186783 4.162569 11.826319 1.106178 5.382020 9.880848 9.484195 4.349149 5.385152 8.355465 9.297191 7.585388 6.994105 5.521966 4.709229 10.731307 7.570419 10.048974 2.508457 2.509142 4.728379 3.654927 12.150327 12.231250 12.420485 1.795741 1.785828 0.000000 6.659888 5.414017 2.774653 7.658477 6.666654 9.093282 7.215609 5.804959 9.328565 4.173959 8.703891 7.177894 3.576421 8.078051 5.351914 7.764820 6.468473 3.988280 2.181526 8.976757 4.162855 1.104058 9.634725 9.694124 4.656235 3.652368 9.106852 10.423017 9.199223 9.077573 3.364129 4.563951 9.141444 4.374619 6.514383 4.569932 4.756478 3.105877 2.502177 8.961594 9.234806 9.885987 4.060961 3.805793 5.258744 0.000000 6.341630 4.649133 2.826548 6.677111 5.885710 8.094787 6.117103 4.802079 8.413191 3.756716 8.057840 6.603235 2.916977 6.861294 4.300342 6.523732 5.305071 4.280713 2.205357 7.691606 5.024565 1.105892 8.475758 8.809980 4.570140 3.418950 8.072049 9.516501 8.677799 8.499424 2.195804 3.797169 7.895131 3.465051 5.388807 4.668774 4.894707 2.574904 3.099686 7.567410 8.092297 8.566901 5.091331 4.865666 6.082491 1.787924 0.000000 7.463237 6.254286 3.473668 8.311740 7.414104 9.684956 7.853115 6.549273 9.843160 5.187926 9.389958 7.929835 4.139617 8.624874 6.080837 8.280966 7.052467 4.634922 2.189973 9.399401 5.041275 1.106261 10.083979 10.434088 5.800136 4.899838 9.426692 10.932908 10.049543 9.685582 3.639273 4.882524 9.644148 5.209968 7.047254 4.813416 5.531903 2.508530 2.504978 9.195357 9.790158 10.286313 5.286072 4.504262 6.050736 1.797249 1.784118 0.000000 C19H26N2O 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 0 272.2160999999998 AuxInfo=1/0/N:21,22,20,18,19,9,6,11,17,15,13,10,14,16,4,7,8,12,5,3,2,1/E:(1,2)(4,5)/CRV:9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48O1NNC3C3CC3C3CCCC3CC3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s4;s2s7;s6;s2;s9;s1s5s11;s3s10;s7;s8;s14;s15s16;s3;s3;s16;s18;s19;s6;s6;s10;s10;s9;s9;s11;s11;s13;s13;s14;s15;s17;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3450030 0.1869607 0.1271376 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= 17020 NPrTT= 85618 LenC2= 14777 LenP2D= 45795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.98D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 264 264 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -922.679624256346 -922.832626104786 -0.153001848440 -922.971681022676 -0.139054917890 -920.255390751073 2.716290271602 -922.748072431930 -2.492681680857 -923.084203820980 -0.336131389050 -923.103037661253 -0.018833840272 -923.115797915930 -0.012760254678 -923.116796922447 -0.000999006517 -923.116855649082 -0.000058726635 -923.116863648376 -0.000007999294 -923.116807632049 0.000056016327 -923.116807938552 -0.000000306503 -923.116807887403 0.000000051150 -923.116808118001 -0.000000230598 -923.116808155188 -0.000000037187 -923.116808157724 -0.000000002536 -923.116808157837 -0.000000000113 -923.116808157845 -0.000000000008 -923.116808158 19 9.183494802151e+02 -5.731902794295e+03 2.097459921111e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680146. IVT= 244318 IEndB= 244318 NGot= 939524096 MDV= 250017023 LenX= 250017023 LenY= 249942598 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= 37128 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699449831. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 7.12D+02 1.60D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 3.53D+02 4.34D+00. 144 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.01D+00 7.67D-02. 144 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 3.71D-04 1.07D-03. 74 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 2.29D-08 1.04D-05. 8 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.62D-12 8.26D-08. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 9.57D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.74D-15 Solved reduced A of dimension 660 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.663 -35.468 282.159 12.283 4.307 139.143 546.955 -103.444 529.342 41.361 9.786 236.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5261.800S Wed May 3 11:13:38 2017 -18.74217 -14.04690 -13.97749 -9.98177 -9.93989 -9.93482 -9.92594 -9.91328 -9.91256 -9.91209 -9.91207 -9.90917 -9.90834 -9.90693 -9.90564 -9.90477 -9.90357 -9.90293 -9.90176 -9.89102 -9.87854 -9.87080 -0.93564 -0.90285 -0.82600 -0.77468 -0.76048 -0.71894 -0.69559 -0.68116 -0.67632 -0.65777 -0.65277 -0.63589 -0.60985 -0.57983 -0.56653 -0.54917 -0.54745 -0.52169 -0.51025 -0.49795 -0.48190 -0.45412 -0.43219 -0.42700 -0.42275 -0.42010 -0.40555 -0.39506 -0.39123 -0.38965 -0.38323 -0.38188 -0.37571 -0.37221 -0.36961 -0.36806 -0.35886 -0.35543 -0.34331 -0.33564 -0.33095 -0.32512 -0.32359 -0.31773 -0.31229 -0.30840 -0.30417 -0.30030 -0.29684 -0.29360 -0.28947 -0.28311 -0.27853 -0.27327 -0.24514 -0.20044 -0.19396 -0.18154 -0.15163 -0.08728 -0.02471 -0.01184 0.04475 0.07628 0.08136 0.08550 0.08876 0.09494 0.10082 0.10533 0.10855 0.11039 0.11133 0.11794 0.12430 0.12664 0.13560 0.13819 0.14382 0.14888 0.15011 0.15399 0.15748 0.16322 0.16424 0.16840 0.17303 0.17578 0.17708 0.17943 0.18150 0.18287 0.18658 0.19139 0.19343 0.19602 0.20079 0.20577 0.21242 0.21462 0.22169 0.22797 0.23442 0.23832 0.24155 0.24641 0.25042 0.26227 0.26576 0.26916 0.27246 0.27708 0.28091 0.28350 0.28693 0.29720 0.30161 0.30810 0.30976 0.31067 0.31554 0.32300 0.33281 0.34171 0.34668 0.34952 0.35430 0.35498 0.36452 0.36907 0.37832 0.38312 0.38695 0.39055 0.39685 0.40049 0.40375 0.40808 0.41559 0.41972 0.42309 0.42919 0.44167 0.45513 0.45744 0.45966 0.46706 0.47425 0.48270 0.49080 0.49565 0.50532 0.50917 0.51725 0.52407 0.53714 0.54572 0.56308 0.57588 0.59051 0.59452 0.60634 0.60993 0.62965 0.63655 0.65491 0.67731 0.69856 0.71472 0.74432 0.76448 0.77181 0.79147 0.80716 0.82089 0.85699 0.86530 0.86966 0.88245 0.89117 0.89809 0.91034 0.92047 0.93437 0.94912 0.96171 0.96710 0.97928 0.98441 0.98618 0.99956 1.00980 1.02631 1.03764 1.05488 1.06609 1.06936 1.07558 1.08650 1.09943 1.10145 1.10858 1.11032 1.12018 1.12684 1.13384 1.14797 1.15794 1.17666 1.18785 1.19820 1.20615 1.22634 1.25581 1.27090 1.28699 1.29100 1.29770 1.33829 1.34740 1.35789 1.39037 1.40748 1.43644 1.44799 1.53474 1.58673 1.77029 22.30604 22.48042 22.51377 22.54512 22.56697 22.57016 22.57687 22.58567 22.62852 22.63662 22.64572 22.65196 22.65898 22.66595 22.67238 22.69866 22.72397 22.77387 22.83238 31.55068 31.56427 41.58295 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 O N N 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 -0.263197 -0.192417 -0.100234 0.198576 0.051791 -0.518823 0.143629 0.218045 -0.411398 -0.441266 -0.497471 0.104197 -0.376872 -0.613803 -0.346839 0.457367 -0.352178 -0.348652 -0.329140 -0.825163 -0.672906 -0.675173 0.226595 0.223938 0.263524 0.225925 0.218086 0.209418 0.231256 0.241386 0.213456 0.229733 0.241679 0.242166 0.227836 0.187282 0.259404 0.188370 0.206889 0.227485 0.228644 0.223469 0.224426 0.201872 0.207946 0.227123 0.207252 0.206770 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 N C C C C C C C C C C C C C C C C C C C -0.263197 -0.192417 -0.100234 0.198576 0.051791 -0.068291 0.143629 0.218045 0.016106 0.048183 -0.024830 0.104197 0.066317 -0.372124 -0.104673 0.457367 -0.124343 0.098033 0.066120 -0.145565 -0.038662 -0.034029 0.00000 9.17191297e-01 -3.50666160e-01 4.52683824e-01 2.90662535e+02 -3.54682653e+01 2.82159497e+02 1.22831822e+01 4.30716712e+00 1.39142832e+02 -9.6107 -7.1165 -0.0006 0.0005 0.0007 5.5591 19.4865 29.0399 36.8821 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 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 19.2421 28.9569 36.8521 60.7066 68.2167 78.8578 80.6453 85.6245 92.3731 127.9075 147.3049 161.0719 179.9101 205.9112 227.9262 238.8164 255.3964 274.3119 290.8647 311.5837 313.6068 323.2413 336.5238 368.3174 404.7009 424.4414 434.2829 443.4733 460.3228 476.5817 492.8822 552.8448 569.5015 588.7068 608.3970 623.9083 669.1078 700.1859 729.8547 752.5558 765.0488 774.6636 795.4315 803.3883 804.8396 812.3322 853.5323 871.9101 886.3726 895.8833 915.5661 946.3610 947.6040 989.5244 995.7748 1012.7395 1034.4834 1045.7228 1048.0696 1053.4176 1062.8473 1073.5769 1078.9693 1084.1702 1097.2972 1121.9297 1136.2562 1145.2401 1170.9623 1186.3474 1190.7538 1209.4576 1224.4402 1237.1865 1255.3971 1264.2287 1282.3636 1293.8056 1298.3293 1304.7672 1312.0789 1325.2235 1337.2415 1349.6635 1361.8503 1369.1066 1381.3420 1383.2070 1386.6813 1389.5091 1398.2675 1400.2995 1428.9921 1442.2869 1450.9842 1458.9978 1461.8678 1463.4983 1466.4462 1469.6063 1471.3052 1471.9567 1473.5801 1479.9625 1482.9479 1488.5309 1495.3998 1499.7843 1521.0771 1566.7631 1574.3513 1632.7111 2853.2801 2867.3083 2908.6937 2949.8052 2967.8008 2972.1857 2978.3685 2978.7673 2989.0364 3020.1090 3030.2833 3034.3622 3037.4255 3039.8495 3048.1587 3050.5821 3062.6973 3070.0067 3071.9236 3081.3386 3087.8670 3089.0181 3113.4028 3119.9121 3127.3378 3149.0680 3.4174 4.0367 4.2309 3.0435 3.3078 1.8203 1.5829 2.0537 3.1411 3.3253 2.8962 1.9864 2.2179 1.4580 2.3957 1.8035 2.0970 1.8689 3.2381 2.3520 3.5070 4.0333 3.3132 3.4327 3.2328 3.7381 3.0409 3.3421 3.0526 2.9781 3.3535 4.7876 3.8155 3.7895 3.8434 3.4869 5.4036 4.5063 2.7449 2.7279 3.1219 1.6084 1.1322 1.3010 1.4452 3.3147 1.5813 2.4335 1.4622 2.4290 1.9914 2.3921 1.3860 2.2794 2.0628 2.2398 3.0673 2.5383 1.5332 2.1983 1.9203 2.6763 1.9440 2.1247 2.2570 1.7524 1.2684 1.5053 1.6554 1.4935 2.4684 2.2836 2.4262 1.3509 2.0106 1.7126 1.1851 1.2162 1.2912 1.4505 1.3872 1.4290 1.7003 1.6593 1.3749 1.8319 1.2365 1.2353 1.5671 1.3416 1.6399 2.5525 2.4277 1.4829 1.5172 1.1626 1.0696 1.0755 1.3905 1.0480 1.8353 1.1696 1.0745 1.0447 1.0713 1.0742 1.0890 2.7989 5.3151 6.8416 7.9157 7.1780 1.0719 1.0714 1.0692 1.0662 1.0663 1.0373 1.0357 1.0357 1.0622 1.0919 1.0868 1.0841 1.0795 1.0793 1.0977 1.1013 1.0956 1.0983 1.0978 1.0983 1.1001 1.1003 1.1022 1.0879 1.0917 1.0963 0.0007 0.0020 0.0034 0.0066 0.0091 0.0067 0.0061 0.0089 0.0158 0.0321 0.0370 0.0304 0.0423 0.0364 0.0733 0.0606 0.0806 0.0829 0.1614 0.1345 0.2032 0.2483 0.2211 0.2744 0.3120 0.3968 0.3379 0.3873 0.3811 0.3985 0.4800 0.8621 0.7291 0.7738 0.8382 0.7997 1.4254 1.3017 0.8615 0.9102 1.0766 0.5687 0.4221 0.4948 0.5516 1.2887 0.6788 1.0900 0.6769 1.1487 0.9835 1.2623 0.7333 1.3150 1.2051 1.3535 1.9340 1.6354 0.9923 1.4372 1.2781 1.8174 1.3334 1.4715 1.6012 1.2996 0.9648 1.1633 1.3373 1.2385 2.0621 1.9682 2.1431 1.2183 1.8669 1.6127 1.1482 1.1995 1.2824 1.4549 1.4070 1.4786 1.7914 1.7809 1.5023 2.0232 1.3900 1.3925 1.7755 1.5261 1.8891 2.9489 2.9209 1.8175 1.8820 1.4581 1.3467 1.3572 1.7617 1.3335 2.3408 1.4930 1.3746 1.3482 1.3881 1.4023 1.4348 3.7094 7.2454 9.8950 11.5596 11.2738 5.1418 5.1898 5.3297 5.4659 5.5337 5.3991 5.4128 5.4146 5.5914 5.8680 5.8800 5.8812 5.8677 5.8760 6.0090 6.0384 6.0552 6.0990 6.1039 6.1441 6.1804 6.1856 6.2949 6.2390 6.2906 6.4054 0.1423 0.4545 1.5641 0.1874 0.2934 1.7973 0.1183 0.1767 1.9726 1.8944 1.0283 0.9141 2.8409 1.0208 0.9033 0.4782 1.5898 1.1193 8.5695 0.0801 0.6964 1.0770 2.5591 1.5393 7.2087 4.8708 6.1992 3.6363 2.4916 1.8876 9.7198 6.6100 2.3014 3.7222 5.9116 10.3016 1.8023 5.3670 2.1815 4.2303 1.3133 7.9783 5.4534 6.5241 41.8266 6.8866 0.5484 20.4097 7.0855 6.7807 0.5365 15.7194 1.5496 2.8181 3.7129 11.9019 4.9071 5.7355 10.9897 1.6211 35.2293 24.7237 30.4818 4.0394 44.0601 5.0056 7.5560 3.3541 16.5113 17.3880 11.4312 54.3382 7.9354 6.3819 0.7161 47.9530 14.3737 23.3476 7.1917 16.3856 5.7797 5.6404 7.0103 12.9876 1.5803 13.7328 5.3268 18.1117 6.0165 18.3401 10.6641 86.5549 37.7022 4.0319 11.1694 9.3280 10.0996 1.7126 24.3147 13.3760 43.6998 42.9941 2.0478 4.3821 10.3454 13.6846 8.2302 52.4687 12.0111 98.7628 345.3153 1.0730 64.4002 134.3265 69.5423 32.0334 13.6034 56.6847 38.6221 27.4666 37.2790 36.8838 9.9097 20.7081 11.0294 20.5829 22.5305 57.6130 22.3567 42.5912 81.3882 18.0493 38.2604 45.0982 4.1106 9.0067 19.5255 18.2527 8 7 7 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 0.02 0.04 -0.02 -0.01 0.03 0.00 0.01 -0.03 0.01 0.01 0.02 -0.02 0.01 0.03 -0.02 0.02 0.01 -0.05 -0.01 0.01 0.01 -0.02 0.02 0.02 0.04 0.04 -0.08 -0.01 0.03 0.00 0.04 0.03 -0.08 0.02 0.03 -0.04 0.01 -0.05 0.00 -0.02 0.00 0.03 -0.03 0.01 0.05 -0.04 -0.01 0.06 -0.04 0.00 0.07 0.00 -0.02 0.15 0.03 -0.12 -0.08 -0.05 -0.02 0.08 -0.04 0.06 0.19 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