Gaussian 09 GINC-KIMIK2025 CBGUSER 000281846 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.2408999999998 0 1 AuxInfo=1/0/N:15,25,24,23,21,22,19,20,9,6,5,14,13,8,11,16,10,7,12,4,18,17,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3/rA:50OONCCCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s3;s6;s7s9;s5;s8s11;s7;s10;s11;s12;s1s13;s2s14s17;s16;s16;s19;s20;s21s22;s1;s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s13;s14;s15;s15;s15;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6864.inp" -scrdir="/scratch/" chk=000281846.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281846 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R52 R53 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 15 16 16 17 19 19 20 20 21 21 22 22 23 24 24 24 25 25 25 17 24 18 25 4 6 8 5 7 26 11 27 28 9 29 30 10 13 12 31 32 10 33 34 14 12 15 16 17 35 18 36 37 38 39 19 20 18 21 40 22 41 23 42 23 43 44 45 46 47 48 49 50 1.3919 1.4546 1.389 1.4546 1.5036 1.4949 1.4995 1.5472 1.5178 1.126 1.5048 1.1059 1.1132 1.5369 1.1111 1.1111 1.4088 1.4023 1.511 1.1164 1.1141 1.5013 1.107 1.1143 1.4024 1.3456 1.494 1.4801 1.3971 1.0902 1.3973 1.0891 1.0985 1.0999 1.0987 1.4036 1.4038 1.4119 1.3974 1.0879 1.397 1.0889 1.3986 1.0885 1.3989 1.0886 1.0876 1.0931 1.096 1.0947 1.0934 1.0963 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A94 A95 17 18 4 4 6 3 3 3 5 5 7 4 4 4 11 11 27 3 3 3 9 9 29 4 4 10 3 3 3 12 12 31 6 6 6 10 10 33 7 7 9 5 5 12 8 8 11 7 7 17 10 10 18 11 11 11 37 37 38 12 12 19 1 1 13 2 2 14 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22 1 1 1 45 45 46 2 2 2 48 48 49 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 6 8 8 5 7 26 7 26 26 11 27 28 27 28 28 9 29 30 29 30 30 10 13 13 12 31 32 31 32 32 10 33 34 33 34 34 9 14 14 12 15 15 11 16 16 17 35 35 18 36 36 37 38 39 38 39 39 19 20 20 13 18 18 14 17 17 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 45 46 47 46 47 47 48 49 50 49 50 50 113.5535 114.1339 111.7708 110.6475 111.3484 105.6944 112.2769 111.3569 111.6748 108.765 107.0824 111.1879 110.2416 109.1689 111.1252 108.8279 106.134 107.3574 113.5131 108.748 110.3493 109.7404 107.1003 121.8133 118.5807 119.5525 112.0597 106.4527 113.1989 109.018 108.8113 107.091 111.5872 109.8025 109.2808 111.2882 108.4264 106.2879 120.5402 120.2554 119.1945 120.945 115.4011 123.6513 122.9593 113.5389 123.5016 120.2378 121.2014 118.5605 119.9804 121.133 118.8866 111.4385 112.6423 111.0947 106.901 107.4893 106.9899 120.1914 119.9978 119.808 116.9221 122.8772 120.0626 116.6096 123.351 119.8583 119.9358 119.7936 120.2705 119.9452 119.6854 120.3691 120.2141 119.8484 119.9375 120.2083 119.8495 119.9422 119.8886 120.0631 120.0483 109.2885 110.5805 102.2628 111.2659 111.3763 111.7077 109.0184 110.8559 102.2201 111.2174 111.4107 111.7576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D132 24 24 17 17 17 25 25 18 18 18 6 6 6 8 8 8 4 4 4 8 8 8 4 4 4 6 6 6 3 3 3 7 7 7 26 26 26 3 3 5 5 26 26 4 4 27 27 28 28 3 3 3 29 29 29 30 30 30 4 4 13 13 4 4 10 10 3 3 31 31 32 32 6 6 33 33 34 34 7 7 9 9 5 5 15 15 5 5 5 12 12 12 8 8 11 11 7 7 35 35 10 10 36 36 12 12 20 20 12 12 19 19 1 1 13 13 16 16 40 40 16 16 41 41 19 19 42 42 20 20 43 43 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 24 24 24 18 18 25 25 25 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 10 10 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 13 18 45 46 47 14 17 48 49 50 5 7 26 5 7 26 9 29 30 9 29 30 12 31 32 12 31 32 11 27 28 11 27 28 11 27 28 10 13 10 13 10 13 12 15 12 15 12 15 10 33 34 10 33 34 10 33 34 9 14 9 14 17 35 17 35 11 16 11 16 11 16 7 14 7 14 7 14 18 36 18 36 8 16 8 16 37 38 39 37 38 39 19 20 19 20 1 18 1 18 2 17 2 17 21 40 21 40 22 41 22 41 2 14 2 14 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 44 -116.9741 67.3018 67.4658 -55.3455 -174.4186 -122.3901 62.5174 69.218 -53.5313 -172.7653 -166.9377 -44.9531 75.1154 68.3539 -169.6615 -49.593 67.3937 -54.836 -173.9345 -168.2891 69.4811 -49.6174 -45.9925 -165.0895 77.5259 -170.9408 69.9621 -47.4224 -55.4741 -179.1793 64.605 -177.8448 58.4499 -57.7658 64.1942 -59.511 -175.7267 11.4458 -171.2283 129.9603 -52.7138 -111.0748 66.2511 23.2363 -157.3273 146.4366 -34.127 -97.0447 82.3917 -54.7982 -178.6782 65.1053 69.3782 -54.5018 -170.7182 -172.8279 63.2922 -52.9243 -1.3698 179.7874 -178.6704 2.4868 -179.2164 0.9845 -1.8285 178.3723 11.0156 -168.8866 128.591 -51.3111 -114.9336 65.1643 23.4274 -157.7177 146.4647 -34.6803 -96.9784 81.8766 -1.0838 178.9208 -179.9421 0.0626 -0.1256 179.7668 -179.514 0.3784 -49.3701 -169.5161 70.467 130.0492 9.9033 -110.1137 -95.0921 84.2961 85.0064 -95.6054 -176.0702 -0.2192 3.7342 179.5852 -176.2494 -0.9758 3.7461 179.0197 179.3495 -0.7939 -0.0399 179.8168 -179.3885 0.8174 0.0021 -179.792 -7.8323 177.2274 176.573 1.6327 0.0228 -179.9864 -179.8332 0.1576 0.053 -179.9369 179.8457 -0.1442 0.0322 -179.9846 -179.9586 0.0246 -0.0702 179.9466 179.9197 -0.0635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 300 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= 20100 NPrTT= 102075 LenC2= 16466 LenP2D= 50955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.84D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00415 0.00490 0.00672 0.00749 0.00889 0.00971 0.01048 0.01200 0.01330 0.01352 0.01584 0.01633 0.01808 0.01888 0.01926 0.01962 0.02038 0.02060 0.02090 0.02090 0.02092 0.02103 0.02107 0.02112 0.02113 0.02119 0.02125 0.02265 0.02714 0.03015 0.03673 0.03849 0.04113 0.04413 0.04569 0.05115 0.05495 0.05649 0.06070 0.06346 0.06535 0.06970 0.07395 0.08413 0.08754 0.09098 0.09413 0.09735 0.10047 0.10098 0.10175 0.10642 0.10662 0.10893 0.11593 0.15806 0.15872 0.15939 0.15980 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16017 0.16033 0.16066 0.16132 0.16147 0.16240 0.16615 0.17171 0.18123 0.20460 0.21517 0.21998 0.22018 0.23105 0.23432 0.24039 0.24108 0.24671 0.24867 0.24988 0.25030 0.25463 0.26512 0.27237 0.27591 0.27863 0.28240 0.29909 0.30197 0.30602 0.31044 0.31169 0.31873 0.31951 0.32044 0.32126 0.32170 0.32279 0.32454 0.32485 0.32910 0.33020 0.33135 0.33530 0.33683 0.33824 0.33939 0.34228 0.34274 0.34279 0.34325 0.34444 0.34747 0.34822 0.34917 0.34937 0.34978 0.35000 0.35061 0.35207 0.35397 0.37903 0.39265 0.41317 0.41609 0.41719 0.41964 0.44483 0.45206 0.45414 0.45719 0.45768 0.45972 0.46410 0.47314 0.48578 0.49838 0.56120 RFO step: Lambda=-1.26247900D-07. 1 2 0.00084636 0.00000051 0.00000042 0.00000009 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 R52 R53 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 A94 A95 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 D132 2.67956 2.79939 2.67769 2.79935 2.80515 2.79318 2.78773 2.92380 2.89250 2.12682 2.87655 2.09574 2.09519 2.90484 2.11807 2.09013 2.68604 2.67759 2.88586 2.09287 2.12576 2.87387 2.09144 2.09292 2.67565 2.58731 2.86791 2.82843 2.65859 2.07022 2.65956 2.07110 2.09410 2.08147 2.09562 2.68940 2.68932 2.69215 2.66810 2.07103 2.66837 2.07191 2.67231 2.07136 2.67274 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-0.00001 0.00004 -0.00017 -0.00011 0.00173 0.00189 0.00211 0.00188 0.00204 0.00226 0.00089 0.00116 0.00084 0.00111 0.00044 0.00016 0.00037 0.00010 0.00005 0.00028 -0.00005 0.00018 0.00033 0.00033 0.00007 0.00007 -0.00022 -0.00032 0.00004 -0.00006 -0.00036 -0.00060 -0.00007 -0.00031 -0.00010 -0.00002 -0.00010 -0.00002 -0.00011 -0.00005 -0.00001 0.00005 0.00002 0.00003 -0.00006 -0.00005 0.00008 0.00007 0.00002 0.00001 2.67952 2.79950 2.67770 2.79951 2.80498 2.79291 2.78764 2.92392 2.89256 2.12685 2.87641 2.09576 2.09523 2.90491 2.11804 2.09016 2.68594 2.67765 2.88599 2.09286 2.12574 2.87381 2.09147 2.09295 2.67574 2.58731 2.86796 2.82841 2.65865 2.07017 2.65963 2.07105 2.09406 2.08153 2.09558 2.68944 2.68932 2.69205 2.66814 2.07099 2.66836 2.07187 2.67227 2.07135 2.67276 2.07126 2.07071 2.09164 2.08841 2.08036 2.09143 2.08818 2.08030 1.99430 1.99564 1.98666 1.93695 1.96599 1.86980 1.96474 1.91632 1.96185 1.87363 1.87553 1.96756 1.92016 1.89750 1.89812 1.92030 1.85700 1.90547 1.95641 1.88726 1.91852 1.92303 1.87274 2.12863 2.07873 2.07527 1.97995 1.88385 1.94856 1.90934 1.88976 1.84757 1.93120 1.92413 1.89105 1.92234 1.92008 1.87393 2.09774 2.08230 2.10314 2.10851 1.99648 2.17760 2.10948 2.00814 2.16534 2.12300 2.11291 2.04717 2.12214 2.10345 2.05759 1.91528 1.96833 1.94548 1.88846 1.85622 1.88578 2.11070 2.11555 2.05649 2.06683 2.13230 2.08343 2.07013 2.13309 2.07864 2.11530 2.07551 2.09219 2.11382 2.08734 2.08159 2.09845 2.08971 2.09500 2.09972 2.08931 2.09415 2.08252 2.10073 2.09993 1.92118 1.93706 1.84120 1.91543 1.91790 1.92999 1.92075 1.93696 1.84088 1.91583 1.91799 1.93032 -2.04457 1.13533 1.11399 -1.01005 -3.10100 -2.06766 1.12986 1.11731 -1.00688 -3.09797 -2.86922 -0.70395 1.38463 1.17434 -2.94358 -0.85499 1.14120 -0.98882 -3.04964 -2.91730 1.23587 -0.82495 -0.85127 -2.96991 1.28972 -3.10199 1.06255 -0.96100 -0.87236 -2.99428 1.26174 -3.03940 1.12187 -0.90529 1.18503 -0.93689 -2.96405 0.12194 -3.05564 2.23540 -0.94217 -1.99014 1.11547 0.28504 -2.89153 2.41940 -0.75718 -1.83619 1.27042 -0.94354 -3.07437 1.16280 1.20916 -0.92167 -2.96769 -3.01369 1.13867 -0.90735 0.01201 -3.13493 -3.09367 0.04258 -3.13322 -0.00803 -0.02650 3.09869 0.22010 -2.94351 2.32440 -0.83922 -1.95304 1.16653 0.39782 -2.73836 2.52969 -0.60649 -1.69116 1.45584 -0.01094 3.12641 3.12529 -0.02055 0.05365 -3.06386 -3.04916 0.11652 -0.81826 -2.92489 1.23340 2.28676 0.18013 -1.94477 -2.20652 0.90209 0.91226 -2.26232 -3.12618 -0.02180 0.03122 3.13560 -3.12484 -0.03740 0.02090 3.10834 3.12026 -0.00031 0.01057 -3.11000 -3.12322 0.05039 -0.01362 -3.12320 -0.04156 -3.12696 3.13870 0.05330 -0.00345 -3.13613 3.11692 -0.01576 0.00959 -3.12748 3.11927 -0.01779 -0.00097 -3.13987 3.13168 -0.00722 -0.00206 3.13684 3.13499 -0.00929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000014 0.004749 0.000846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.499852e-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 R52 R53 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 15 16 16 17 19 19 20 20 21 21 22 22 23 24 24 24 25 25 25 17 24 18 25 4 6 8 5 7 26 11 27 28 9 29 30 10 13 12 31 32 10 33 34 14 12 15 16 17 35 18 36 37 38 39 19 20 18 21 40 22 41 23 42 23 43 44 45 46 47 48 49 50 1.418 1.4814 1.417 1.4813 1.4844 1.4781 1.4752 1.5472 1.5306 1.1255 1.5222 1.109 1.1087 1.5372 1.1208 1.106 1.4214 1.4169 1.5271 1.1075 1.1249 1.5208 1.1067 1.1075 1.4159 1.3691 1.5176 1.4967 1.4069 1.0955 1.4074 1.096 1.1082 1.1015 1.109 1.4232 1.4231 1.4246 1.4119 1.0959 1.412 1.0964 1.4141 1.0961 1.4144 1.0961 1.0958 1.1069 1.1052 1.1009 1.1068 1.105 1.1009 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A94 A95 17 18 4 4 6 3 3 3 5 5 7 4 4 4 11 11 27 3 3 3 9 9 29 4 4 10 3 3 3 12 12 31 6 6 6 10 10 33 7 7 9 5 5 12 8 8 11 7 7 17 10 10 18 11 11 11 37 37 38 12 12 19 1 1 13 2 2 14 16 16 21 16 16 22 19 19 23 20 20 23 21 21 22 1 1 1 45 45 46 2 2 2 48 48 49 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 6 8 8 5 7 26 7 26 26 11 27 28 27 28 28 9 29 30 29 30 30 10 13 13 12 31 32 31 32 32 10 33 34 33 34 34 9 14 14 12 15 15 11 16 16 17 35 35 18 36 36 37 38 39 38 39 39 19 20 20 13 18 18 14 17 17 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 45 46 47 46 47 47 48 49 50 49 50 50 114.2504 114.3368 113.8187 110.9813 112.6241 107.1354 112.5613 109.7892 112.4105 107.3613 107.4594 112.7305 110.0284 108.7057 108.7433 110.0331 106.4067 109.176 112.0809 108.1297 109.9326 110.1837 107.3028 121.965 119.1022 118.9011 113.4474 107.9416 111.6389 109.4019 108.2687 105.8551 110.6487 110.2539 108.3403 110.1365 110.01 107.3771 120.1953 119.304 120.5001 120.8055 114.3928 124.768 120.8706 115.0518 124.0646 121.6435 121.0624 117.2877 121.5962 120.5177 117.8856 109.7338 112.7775 111.4539 108.2096 106.3448 108.0646 120.9459 121.2024 117.8254 118.4199 122.1748 119.3699 118.6066 122.2239 119.0926 121.199 118.9166 119.8735 121.116 119.5977 119.2611 120.2335 119.7289 120.0356 120.3042 119.7034 119.9919 119.3178 120.3596 120.3224 110.0738 110.9824 105.493 109.7528 109.8885 110.5774 110.0491 110.9824 105.4745 109.7751 109.8887 110.5964 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D131 24 24 17 17 17 25 25 18 18 18 6 6 6 8 8 8 4 4 4 8 8 8 4 4 4 6 6 6 3 3 3 7 7 7 26 26 26 3 3 5 5 26 26 4 4 27 27 28 28 3 3 3 29 29 29 30 30 30 4 4 13 13 4 4 10 10 3 3 31 31 32 32 6 6 33 33 34 34 7 7 9 9 5 5 15 15 5 5 5 12 12 12 8 8 11 11 7 7 35 35 10 10 36 36 12 12 20 20 12 12 19 19 1 1 13 13 16 16 40 40 16 16 41 41 19 19 42 42 20 20 43 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 17 17 24 24 24 18 18 25 25 25 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 10 10 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 13 18 45 46 47 14 17 48 49 50 5 7 26 5 7 26 9 29 30 9 29 30 12 31 32 12 31 32 11 27 28 11 27 28 11 27 28 10 13 10 13 10 13 12 15 12 15 12 15 10 33 34 10 33 34 10 33 34 9 14 9 14 17 35 17 35 11 16 11 16 11 16 7 14 7 14 7 14 18 36 18 36 8 16 8 16 37 38 39 37 38 39 19 20 19 20 1 18 1 18 2 17 2 17 21 40 21 40 22 41 22 41 2 14 2 14 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 -117.2041 64.9749 63.8916 -57.8118 -177.6093 -118.4973 64.7212 64.0942 -57.6206 -177.4296 -164.4359 -40.3728 79.2821 67.2739 -168.663 -49.0082 65.4048 -56.6405 -174.7109 -167.1501 70.8046 -47.2658 -48.746 -170.1477 73.9144 -177.678 60.9202 -55.0177 -49.9934 -171.5626 72.2806 -174.1487 64.2821 -51.8746 67.8846 -53.6846 -169.8414 7.0266 -175.0455 128.1206 -53.9514 -113.9707 63.9573 16.3469 -165.6654 138.6417 -43.3706 -105.1774 72.8103 -54.0486 -176.1347 66.6265 69.2824 -52.8037 -170.0426 -172.6586 65.2554 -51.9835 0.6769 -179.6236 -177.2552 2.4444 -179.5127 -0.4562 -1.5206 177.5359 12.5905 -168.6685 133.1706 -48.0883 -111.9131 66.8279 22.7796 -156.9163 144.9344 -34.7615 -96.8968 83.4073 -0.6222 179.1284 179.0764 -1.173 3.0747 -175.5485 -174.6942 6.6826 -46.982 -167.6923 70.5474 130.9139 10.2036 -111.5567 -126.4751 51.6195 52.2205 -129.6849 -179.142 -1.2583 1.7675 179.6511 -179.0429 -2.1586 1.2002 178.0845 178.7587 -0.0367 0.6016 -178.1938 -178.9345 2.9053 -0.7824 -178.9425 -2.3609 -179.1273 179.8382 3.0717 -0.1922 -179.686 178.5918 -0.9021 0.5557 -179.1885 178.722 -1.0223 -0.0568 -179.903 179.4355 -0.4107 -0.1227 179.7236 179.6208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2408999999998 AuxInfo=1/0/N:15,25,24,23,21,22,19,20,9,6,5,14,13,8,11,16,10,7,12,4,18,17,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3/rA:50OONCCCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s3;s6;s7s9;s5;s8s11;s7;s10;s11;s12;s1s13;s2s14s17;s16;s16;s19;s20;s21s22;s1;s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s13;s14;s15;s15;s15;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.935419 0.000000 6.149274 6.446745 0.000000 4.885329 5.714372 1.503608 0.000000 5.145493 6.464228 2.431733 1.547214 0.000000 6.416206 6.111273 1.494928 2.482546 3.782653 0.000000 3.671562 4.196996 2.508966 1.517821 2.536208 2.841708 0.000000 7.353044 7.888424 1.499511 2.469706 2.941526 2.472943 3.823567 0.000000 5.692006 4.873255 2.442867 2.971952 4.196752 1.536864 2.527461 3.789572 0.000000 4.190775 3.664496 2.848770 2.557908 3.705569 2.512695 1.408793 4.312238 1.501299 0.000000 6.575987 7.932530 2.828589 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2.163878 5.870600 6.241197 4.611862 2.726238 7.067063 7.228009 4.042760 2.718569 5.008831 4.015835 5.005501 9.219739 9.410023 3.674506 4.839692 4.176177 3.237497 2.358789 0.000000 7.619863 8.231758 2.159978 2.841665 3.577490 2.713623 4.154427 1.124906 4.188055 4.676471 3.182327 2.162076 5.244619 6.056623 4.559421 2.856155 6.503026 6.860409 3.712591 3.468883 4.811540 4.627154 5.200794 8.368523 9.195000 2.565258 4.327793 4.332611 2.642397 2.868653 1.781211 0.000000 6.240105 4.994686 3.421634 3.971666 5.279949 2.183040 3.394956 4.619798 1.106741 2.167146 6.161692 5.914723 4.554042 2.711413 7.595437 7.148227 4.842738 4.086949 8.289435 7.440808 9.487076 8.755161 9.701720 6.801462 6.116826 4.489726 5.989023 5.239813 2.483274 2.559747 4.740908 4.860733 0.000000 6.267836 5.360415 2.740834 3.460219 4.365727 2.158915 3.120214 4.016230 1.107525 2.166125 5.187561 5.067877 4.379799 3.022541 6.506422 6.326563 4.872521 4.310909 7.572949 6.556343 8.778335 7.916950 8.936504 7.172512 6.144854 4.337558 5.220392 4.038570 3.088736 2.445236 4.046776 4.653155 1.784277 0.000000 2.598617 4.626990 4.205229 2.755684 2.880409 4.864939 2.193093 5.123526 4.738851 3.447706 4.241311 5.125146 1.095514 3.894577 4.935506 6.506921 2.143039 3.421609 6.921568 7.666756 8.320243 8.950523 9.245951 3.648320 5.122627 2.813204 2.261602 3.244536 4.875225 5.932675 6.118089 5.340930 5.513487 5.256843 0.000000 4.633556 2.613057 4.918479 4.764350 5.809019 4.203390 3.447756 6.355797 2.768717 2.186766 7.103999 7.324400 3.895453 1.095980 8.322705 8.746362 3.424135 2.150519 9.775216 9.274253 11.101301 10.662679 11.510720 5.120479 3.681954 5.357885 6.178853 5.552745 4.436995 4.900513 6.728592 6.692170 2.548718 3.102715 4.990046 0.000000 7.183630 8.762480 4.682796 4.228309 2.718372 6.144522 5.194106 4.574792 6.630935 6.275890 2.160304 3.321477 5.433470 7.323023 1.108151 3.959457 6.628029 7.483757 4.268640 4.916914 5.378907 5.905067 6.111169 8.491093 8.910496 4.674735 2.796416 2.667726 6.718940 6.623689 5.161028 5.329324 7.733332 6.479674 4.975268 8.218059 0.000000 8.450595 10.001328 4.905122 4.742723 3.510452 6.357855 6.041780 4.244296 7.205679 7.108306 2.193349 2.733632 6.481523 8.328238 1.101464 2.684319 7.807000 8.644673 2.681262 3.658550 3.637234 4.405998 4.404972 9.639796 10.333248 4.924863 3.753527 3.838818 6.821758 6.655637 4.714444 4.823084 8.262773 7.135657 6.004960 9.198252 1.789994 0.000000 7.151934 9.080659 4.921814 4.228939 2.923404 6.356446 5.341107 4.579500 7.068751 6.618081 2.182684 3.239579 5.429168 7.705449 1.108955 3.708975 6.719867 7.763782 3.502809 4.983401 4.648131 5.845476 5.713227 8.274757 9.382886 4.229745 2.628550 3.473976 6.651493 6.924778 5.375415 4.985916 8.119213 7.184257 4.730507 8.690906 1.774667 1.789004 0.000000 8.894436 10.509237 5.027677 4.881089 4.286188 6.243305 6.343922 3.948348 7.453396 7.443653 2.992152 2.742021 6.831044 8.747000 2.925486 2.175971 8.231413 9.109175 1.095939 3.430520 2.176228 3.913377 3.441687 9.791159 11.139669 4.492188 4.446705 5.128886 6.301948 6.519774 4.546720 3.874785 8.355780 7.716709 6.299444 9.630113 4.022969 2.614542 2.852690 0.000000 10.017987 10.508076 4.071634 5.132440 4.989054 4.871343 6.473455 2.918793 6.048506 6.847090 3.894158 2.760052 7.621973 8.228015 4.616753 2.183735 8.884892 9.152852 3.435657 1.096406 3.915497 2.170122 3.438838 11.067571 11.191353 5.426731 5.937558 5.215826 5.447555 4.418641 2.214589 3.489316 6.815639 5.848119 7.696516 8.724765 5.157401 4.208044 5.515038 4.342612 0.000000 11.394725 12.957186 7.102475 7.236083 6.673169 8.196404 8.741158 5.786505 9.532769 9.737726 5.247450 4.714533 9.314555 11.090581 4.948869 3.457723 10.718211 11.548479 2.174816 3.915380 1.096115 3.436893 2.180120 12.269047 13.605886 6.858492 6.906638 7.404440 8.250107 8.220425 6.017222 5.628125 10.374187 9.721276 8.800497 11.909786 5.921959 4.179247 4.961019 2.501375 5.011599 0.000000 12.283318 12.944658 6.447877 7.397090 7.139568 7.189365 8.824402 5.125039 8.464460 9.276538 5.805934 4.717422 9.899682 10.673093 6.106248 3.456834 11.217994 11.571517 3.913653 2.174628 3.436523 1.096063 2.179814 13.299543 13.639116 7.491514 7.944574 7.461394 7.598439 6.659122 4.504681 5.352435 9.162032 8.302780 9.841067 11.176507 6.749396 5.329898 6.850384 5.009421 2.491127 4.346298 0.000000 12.889378 14.031230 7.667491 8.248668 7.814977 8.586629 9.772643 6.242348 9.958305 10.508926 6.332837 5.453468 10.618682 11.918157 6.249137 3.956946 12.012335 12.617800 3.444592 3.445270 2.183312 2.183122 1.095777 13.836990 14.715934 8.076326 8.344923 8.353083 8.789848 8.285982 6.011443 6.214364 10.720705 9.972419 10.312685 12.580775 7.069875 5.330421 6.649295 4.348261 4.342939 2.516616 2.515488 0.000000 2.131951 3.779435 6.925686 5.682006 6.309023 6.941803 4.597437 7.956793 6.465789 5.066640 7.637039 8.311277 3.458599 4.601245 8.389327 9.660367 2.746060 3.516511 10.000642 10.793549 11.354569 12.060357 12.322982 1.106873 4.455336 5.454307 5.748099 6.628758 6.565131 8.028795 8.904016 7.874727 6.709578 7.229399 3.511136 5.374211 8.464815 9.439624 8.046233 9.303441 10.786988 11.740056 12.935784 13.364642 0.000000 2.142032 2.431990 7.444908 6.360825 7.019711 7.289651 4.990408 8.681449 6.446392 5.041668 8.476200 9.158946 3.964475 4.115225 9.280710 10.596534 2.713677 2.840711 11.121366 11.613534 12.512022 12.952532 13.372465 1.105157 2.969931 6.410901 6.604576 7.079581 7.069081 8.328935 9.513335 8.748868 6.550252 7.071861 4.379170 4.635355 9.192610 10.353600 9.092186 10.525036 11.451570 13.001786 13.751029 14.444519 1.809248 0.000000 2.068254 3.926125 8.091895 6.797722 7.135224 8.232643 5.632049 9.195849 7.575428 6.083022 8.529080 9.394882 4.322275 5.410177 9.072981 10.773908 3.331219 4.067757 11.107089 11.927128 12.478245 13.214689 13.474682 1.100889 3.984963 6.752515 6.465106 7.253006 8.026146 9.322397 10.134962 9.266171 7.875714 8.164074 4.294487 6.120481 8.953731 10.163142 8.699533 10.378188 11.903693 12.845693 14.097711 14.525493 1.807263 1.813441 0.000000 3.777009 2.131541 7.167068 6.512681 6.863475 7.063276 5.087233 8.609965 5.731994 4.615150 8.340344 9.071876 4.615040 3.479389 9.084632 10.555062 3.517208 2.748004 11.429714 11.273648 12.819798 12.680325 13.403290 4.455677 1.106769 7.197802 6.819977 6.307541 7.432398 7.877129 9.142866 9.137072 5.933972 5.711262 5.388158 3.558553 8.619391 10.090209 9.292295 11.103008 10.823628 13.526759 13.290295 14.495427 5.349976 4.002292 4.940868 0.000000 2.427192 2.141910 7.438932 6.466109 6.736622 7.492288 5.051904 8.799804 6.381072 4.995764 8.251749 9.114519 4.120936 3.973991 8.877954 10.596753 2.839003 2.713123 11.277261 11.506367 12.686753 12.890870 13.441823 2.968264 1.105023 6.938907 6.413211 6.375620 7.679573 8.453265 9.513830 9.202563 6.675321 6.590290 4.636100 4.408250 8.476681 9.950277 8.867697 10.787167 11.219104 13.273276 13.618845 14.533163 4.000175 2.716511 3.234389 1.809300 0.000000 3.922385 2.067968 8.368158 7.600171 8.098198 8.127421 6.093570 9.801821 6.827993 5.638790 9.613199 10.329710 5.414509 4.332089 10.384446 11.826287 4.066472 3.330779 12.615205 12.624864 14.021860 14.030541 14.687386 3.984055 1.100859 8.090242 7.923313 7.709577 8.284273 8.996552 10.407786 10.173526 6.846927 7.019032 6.117720 4.325317 10.005446 11.431408 10.459227 12.198337 12.228648 14.669115 14.684658 15.783146 4.939972 3.234619 4.304947 1.807156 1.813515 0.000000 0.6163039 0.0871593 0.0800033 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= 280 280 281 281 281 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 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= 20100 NPrTT= 102075 LenC2= 16353 LenP2D= 50579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.06D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 279 280 280 280 280 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1056.69097288889 -1056.82298277949 -0.132009890601 -1057.02655583559 -0.203573056106 -1057.04036931686 -0.013813481262 -1057.06353211736 -0.023162800502 -1057.06420341507 -0.000671297714 -1057.06424250191 -0.000039086842 -1057.06425378866 -0.000011286742 -1057.06454712764 -0.000293338981 -1057.06456372724 -0.000016599600 -1057.06455791202 0.000005815219 -1057.06456484104 -0.000006929021 -1057.06456503838 -0.000000197340 -1057.06456503964 -0.000000001259 -1057.06456503972 -0.000000000078 -1057.06456503981 -0.000000000096 -1057.06456504 16 1.052649359708e+03 -6.673243146363e+03 2.457393157877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.58733632e-02 -1.18672350e-01 2.73497504e-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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001701633 -0.006853551 -0.008297001 0.007091502 0.002118102 0.008340352 -0.002612632 -0.000433660 0.018217808 -0.005187836 0.004841919 -0.007175283 0.006558585 0.002246672 0.000072507 -0.002218914 0.001912594 -0.013651773 -0.007644378 0.001467935 0.002932383 0.011429331 0.007320283 -0.013242572 -0.005797889 0.011740199 -0.003150432 -0.000802628 0.006031473 -0.000087236 0.007372530 -0.008208084 -0.004220415 -0.002768025 0.011271917 0.005765256 0.000046255 0.002323739 -0.001448421 -0.003099543 -0.003916854 0.001465201 -0.010922493 -0.004825581 -0.003868645 0.007594396 -0.003026968 -0.000896448 -0.009396831 -0.000350322 -0.004666040 -0.004625381 0.007651327 0.004524581 0.001098211 -0.001415498 0.003965640 0.001131904 0.003920514 -0.003391395 -0.005097739 -0.004771114 0.008522044 -0.006391435 0.004754284 -0.007681873 -0.010005170 -0.000226312 0.000970639 0.005454705 -0.008035643 -0.004816522 0.010098175 0.000720362 0.003540493 -0.003039337 0.000879313 -0.002265362 -0.002438492 -0.001650346 0.000762820 0.002096941 0.000223530 0.003502715 -0.000065436 -0.003175121 0.003998389 0.000292678 -0.003475289 -0.000372596 0.000524491 -0.003112854 0.003899342 0.001044001 0.001113325 0.004295305 0.001508451 -0.000990787 0.000723394 -0.002844003 0.000035688 0.004029828 0.000783592 -0.003075041 0.000226436 0.002366997 0.003009337 0.000322089 0.004076259 -0.001666486 -0.004548925 -0.002273565 0.000450200 0.000609254 0.002981153 -0.005440244 0.002471095 0.003647222 -0.002302218 0.003294812 0.002533710 0.001805494 -0.003751370 -0.002546301 -0.002355207 0.004056412 -0.003158208 0.001992293 -0.003652077 -0.005691637 -0.000120016 0.000466812 -0.001377036 -0.001321372 0.009101338 0.004913442 0.002872536 0.003704997 0.006396650 -0.003587326 0.006553855 0.000166957 0.001466590 -0.009081378 0.000629798 -0.004940395 -0.003367653 0.006465340 -0.002893341 -0.006702381 0.018217808 0.005054455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1057.07786143682 -1057.07789489657 -0.000033459753 -1057.07816025010 -0.000265353527 -1057.07817222158 -0.000011971487 -1057.07816853805 0.000003683528 -1057.07817408749 -0.000005549439 -1057.07817415501 -0.000000067514 -1057.07817415748 -0.000000002473 -1057.07817415751 -0.000000000035 -1057.07817415754 -0.000000000024 -1057.07817415763 -0.000000000087 -1057.07817416 11 1.051676387264e+03 -6.629976551599e+03 2.436289975988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -18.776292 -18.776288 -13.985778 -9.953506 -9.953179 -9.936576 -9.936258 -9.929756 -9.919752 -9.917939 -9.912996 -9.909453 -9.908933 -9.904650 -9.904327 -9.903942 -9.903775 -9.902594 -9.901664 -9.900014 -9.899538 -9.898590 -9.895404 -9.891962 -9.882994 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0.200379 0.203824 0.209858 0.214293 0.221070 0.223717 0.225863 0.230720 0.234085 0.237404 0.246141 0.247179 0.257117 0.257538 0.259576 0.268484 0.277430 0.277781 0.288451 0.292597 0.295664 0.298461 0.305106 0.308206 0.314416 0.316150 0.321537 0.325527 0.326830 0.333807 0.343786 0.349333 0.353970 0.360984 0.364374 0.367424 0.372890 0.375706 0.380604 0.386169 0.389535 0.392631 0.397798 0.402481 0.405643 0.412736 0.419645 0.424249 0.427899 0.436415 0.442370 0.447579 0.450190 0.457504 0.467508 0.469320 0.481593 0.483740 0.486168 0.491503 0.504828 0.510699 0.519493 0.523309 0.537439 0.542639 0.557922 0.560293 0.570352 0.582772 0.592523 0.605258 0.611407 0.612701 0.618391 0.626695 0.634450 0.637419 0.655891 0.657266 0.669249 0.692091 0.716402 0.731679 0.745250 0.757391 0.761788 0.790617 0.817682 0.832033 0.838272 0.847076 0.853968 0.860834 0.863433 0.886645 0.898877 0.908316 0.921601 0.927206 0.933102 0.946342 0.953351 0.958630 0.963531 0.971265 0.976727 0.981000 1.005596 1.018949 1.037326 1.043961 1.052619 1.059264 1.078969 1.087107 1.095769 1.105458 1.109698 1.118883 1.124961 1.133735 1.145412 1.148670 1.161656 1.169338 1.175680 1.183344 1.193213 1.198984 1.208957 1.234518 1.244107 1.250791 1.275901 1.302510 1.340451 1.347758 1.355947 1.425473 1.438309 1.472369 1.491452 1.499742 1.658308 1.731825 1.766104 22.311684 22.379409 22.496846 22.518256 22.536954 22.544034 22.558092 22.582596 22.597819 22.610849 22.629997 22.641282 22.657047 22.683700 22.686160 22.697095 22.703755 22.726714 22.739685 22.781805 22.793845 22.816698 31.576385 41.557379 41.570071 29.117520 29.117677 22.048159 15.955385 15.955218 15.958531 15.958532 15.957826 15.956569 15.957993 15.954269 15.954129 15.953536 15.955700 15.955595 15.956357 15.955743 15.954612 15.954469 15.954266 15.952767 15.953039 15.955946 15.955337 15.955742 2.435088 2.617850 1.662690 1.491928 1.552298 1.478460 1.523041 1.579396 1.607778 1.599980 1.590696 1.632930 1.521445 1.623233 1.608076 1.508666 1.596815 1.493265 1.427665 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2.974310 2.971286 3.038953 2.988902 2.995023 2.944319 3.878010 5.410514 5.369583 57.407938 57.406672 57.410718 57.391721 57.397448 57.408736 57.406540 57.406002 57.407578 57.406158 57.397420 57.396046 57.398837 57.397608 57.401300 57.395692 57.390257 57.400161 57.397244 57.382644 57.398409 57.387004 80.072299 105.842634 105.840125 1.051676387264D+03 PT10442.900S 2018-04-25T12:04:53.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.290829 -0.288641 -0.135294 -0.153928 -0.551783 -0.394668 0.336466 -0.492423 -0.561016 0.314432 0.286419 0.059098 -0.530809 -0.568356 -0.844875 0.281507 0.150881 0.192749 -0.412740 -0.407283 -0.226992 -0.226863 -0.250392 -0.539295 -0.540742 0.206930 0.206492 0.248108 0.200143 0.214168 0.245266 0.206362 0.211008 0.233583 0.255775 0.265284 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5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13234 0.85941 0.94074 0.91683 1.17094 1.12126 1.13181 0.32281 0.35416 0.35008 1.13234 0.85941 0.94068 0.91638 1.00371 1.27993 1.14076 0.23694 0.43135 0.35981 1.15938 0.83084 0.82657 0.77995 0.89879 0.90243 1.21769 0.05683 0.05595 0.39238 1.17434 0.81397 0.72576 0.62098 0.86635 0.82406 0.91043 0.04501 0.02622 0.14500 1.17427 0.81402 0.72470 0.66531 0.87673 0.89622 0.90269 0.10385 0.17455 0.19272 1.17433 0.81420 0.73046 0.63280 0.88755 0.84188 0.90302 0.08679 0.11440 0.20468 1.17435 0.81378 0.74821 0.45391 0.89766 0.91437 0.78314 -0.09232 -0.21190 0.19006 1.17431 0.81404 0.73002 0.67326 0.80744 0.91601 0.92035 0.07265 0.17591 0.21593 1.17423 0.81413 0.72255 0.66168 0.87916 0.88784 0.91887 0.11786 0.17616 0.20268 1.17437 0.81382 0.74926 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0.79311 0.04038 0.12272 0.19839 1.17442 0.81417 0.75451 0.53699 0.93536 0.87550 0.79174 0.14411 0.03783 0.18179 1.17438 0.81431 0.74640 0.69539 0.85955 0.97976 0.78639 0.15464 0.20561 0.11431 1.17438 0.81431 0.74648 0.69550 0.91369 0.91714 0.79502 0.18300 0.17169 0.11906 0.50952 0.28910 0.51282 0.28685 0.50851 0.24396 0.51129 0.29373 0.51667 0.26891 0.51666 0.24725 0.50791 0.29237 0.51244 0.27588 0.50996 0.25587 0.51290 0.23495 0.51217 0.23025 0.50886 0.26383 0.51027 0.23439 0.50816 0.27187 0.51653 0.23975 0.51717 0.25108 0.51637 0.25844 0.51638 0.25997 0.51604 0.25595 0.51282 0.26664 0.50959 0.23706 0.51427 0.25823 0.51277 0.26563 0.50961 0.23669 0.51428 0.25840 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.300382 -0.301316 -0.120813 -0.152123 -0.525055 -0.390107 0.328746 -0.499908 -0.555166 0.308670 0.220450 0.125514 -0.534292 -0.564518 -0.830929 0.315296 0.165979 0.197249 -0.398992 -0.420506 -0.233774 -0.235588 -0.246408 -0.530741 -0.530259 0.201379 0.200336 0.247525 0.194976 0.214422 0.236090 0.199721 0.211678 0.234170 0.252154 0.257576 0.227317 0.255340 0.219977 0.243719 0.231742 0.225190 0.223646 0.228006 0.220545 0.253349 0.227500 0.221601 0.253703 0.227314 0.00000 3.31933317e-02 -4.26505518e-02 2.27636673e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0844 -0.1084 0.5786 0.5947 -134.4100 -139.6126 -147.4464 -4.2898 -2.6294 -5.0208 6.0797 0.8771 -6.9568 -4.2898 -2.6294 -5.0208 17.1386 20.7777 -3.1962 -16.5682 -38.0015 -12.1006 32.9118 -8.2766 6.4995 -1.2480 -13353.5910 -1934.2093 -604.4944 -351.9220 -229.1829 62.7350 -18.2109 10.2269 12.8278 -2725.4805 -2560.9698 -423.4633 -216.5455 34.2180 -9.3430 0 -1057.0781742 3.418E-9 2.396E-5 4.5200868,0.6520868,-5.1721736,-3.1893635,-1.9549027,-3.7328259 C01 [X(C22H25N1O2)] 0.0331933 -0.0426506 0.2276367 @ -0.000009381 0.000060826 -0.000038002 -0.000021585 -0.000021575 0.000040200 0.000019855 0.000048299 0.000030316 -0.000007412 0.000069001 0.000029704 -0.000065256 -0.000015059 -0.000009809 -0.000045920 -0.000075017 -0.000007437 0.000022997 0.000039054 -0.000009911 0.000022775 0.000001005 0.000041192 0.000022718 -0.000049726 0.000002485 -0.000051683 -0.000025244 -0.000002389 0.000045009 0.000022102 -0.000016129 -0.000055038 -0.000036701 0.000005636 -0.000016330 -0.000051324 0.000015089 0.000038367 0.000050720 -0.000026664 0.000070565 -0.000010663 0.000014494 0.000017279 0.000063963 -0.000022042 0.000039176 -0.000005249 0.000000726 -0.000030672 -0.000011586 0.000020315 0.000011999 -0.000032151 0.000021630 -0.000011702 0.000004025 -0.000012643 -0.000008485 -0.000004153 -0.000001413 0.000014528 0.000008142 -0.000003631 -0.000003554 -0.000014777 0.000007487 0.000025607 -0.000038040 0.000024636 0.000043002 0.000005679 -0.000049718 -0.000002499 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AuxInfo=1/0/N:15,25,24,23,21,22,19,20,9,6,5,14,13,8,11,16,10,7,12,4,18,17,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3/rA:50OONCCCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s3;s6;s7s9;s5;s8s11;s7;s10;s11;s12;s1s13;s2s14s17;s16;s16;s19;s20;s21s22;s1;s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s13;s14;s15;s15;s15;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000281846 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:15,25,24,23,21,22,19,20,9,6,5,14,13,8,11,16,10,7,12,4,18,17,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3/rA:50OONCCCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s3;s6;s7s9;s5;s8s11;s7;s10;s11;s12;s1s13;s2s14s17;s16;s16;s19;s20;s21s22;s1;s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s13;s14;s15;s15;s15;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7916.inp" -scrdir="/scratch/" chk=000281846-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 000281846 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000146 0.000033 0.044368 0.013497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.271472e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2084.9319798320 300 700 300 90 90 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 0 310.2408999999998 AuxInfo=1/0/N:15,25,24,23,21,22,19,20,9,6,5,14,13,8,11,16,10,7,12,4,18,17,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3/rA:50OONCCCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s3;s6;s7s9;s5;s8s11;s7;s10;s11;s12;s1s13;s2s14s17;s16;s16;s19;s20;s21s22;s1;s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s13;s14;s15;s15;s15;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.935682 0.000000 6.222662 6.528969 0.000000 4.964845 5.795951 1.484419 0.000000 5.262398 6.534276 2.439410 1.547210 0.000000 6.466015 6.194609 1.478088 2.482014 3.782028 0.000000 3.741605 4.265523 2.507960 1.530645 2.557823 2.834708 0.000000 7.398813 7.948076 1.475202 2.438833 2.933118 2.457346 3.804287 0.000000 5.779995 4.976503 2.457697 2.996679 4.215312 1.537175 2.550987 3.784460 0.000000 4.259739 3.741346 2.861768 2.582018 3.726078 2.514843 1.421393 4.306645 1.520787 0.000000 6.727105 8.026081 2.835788 2.555586 1.522203 4.302250 3.913917 2.520386 5.112504 4.968486 0.000000 7.601572 8.601389 2.510218 2.856214 2.515215 3.830716 4.358896 1.527133 4.959731 5.185657 1.369144 0.000000 2.426672 3.757316 3.817558 2.541695 3.064085 4.224454 1.416921 4.973707 3.842754 2.444330 4.530307 5.256100 0.000000 3.755943 2.428613 4.275672 3.869283 4.870564 3.810866 2.448503 5.722304 2.550156 1.415894 6.230854 6.562940 2.799693 0.000000 7.357027 8.976831 4.330091 3.913282 2.555083 5.804436 5.108339 3.954228 6.520975 6.249461 1.517634 2.558827 5.439799 7.408073 0.000000 9.034185 10.091160 3.849660 4.324433 3.924510 5.003928 5.840201 2.551098 6.261114 6.629115 2.531893 1.496743 6.715129 8.022558 3.076374 0.000000 1.417962 2.488005 4.972008 3.851440 4.397559 5.106252 2.465474 6.241295 4.362848 2.842534 5.894810 6.621993 1.406867 2.441313 6.747859 8.094657 0.000000 2.488282 1.416971 5.159258 4.379407 5.154576 4.944288 2.849276 6.562056 3.853771 2.464457 6.632939 7.189690 2.444338 1.407381 7.633990 8.678487 1.424623 0.000000 9.514938 10.894759 4.959019 5.130517 4.603708 6.127570 6.649815 3.698437 7.406078 7.607449 3.170629 2.540944 7.323011 8.969787 3.238076 1.423170 8.729221 9.479889 0.000000 10.115439 10.884759 4.426249 5.255847 4.982291 5.366865 6.709403 3.098823 6.634827 7.274534 3.679242 2.544116 7.740495 8.678800 4.208760 1.423125 9.073453 9.493981 2.437516 0.000000 10.916466 12.292349 6.227246 6.512860 5.997715 7.309336 8.038542 4.874148 8.645983 8.949709 4.533985 3.841527 8.732345 10.328302 4.417615 2.469944 10.138595 10.876329 1.411898 2.819324 0.000000 11.444388 12.283746 5.811644 6.612351 6.292724 6.684500 8.088188 4.436275 7.994896 8.668493 4.902632 3.843136 9.085861 10.076650 5.170572 2.469021 10.436974 10.888882 2.817624 1.412042 2.441070 0.000000 11.814939 12.939099 6.593920 7.158327 6.729793 7.557328 8.681415 5.181116 8.912286 9.428151 5.257189 4.357712 9.533215 10.834971 5.265104 2.861169 10.924540 11.525696 2.450280 2.451474 1.414123 1.414354 0.000000 1.481372 3.123930 7.166727 5.937975 6.444719 7.210318 4.703780 8.311230 6.537561 5.066596 7.864149 8.633395 3.485894 4.395771 8.558739 10.038543 2.435273 3.107527 10.457033 11.139385 11.840097 12.448050 12.775356 0.000000 3.120860 1.481350 7.361966 6.565739 7.011487 7.222290 5.079312 8.786399 5.967974 4.712255 8.525238 9.264073 4.402821 3.498093 9.289165 10.759559 3.106900 2.435616 11.547867 11.569643 12.953914 12.973246 13.620278 3.521791 0.000000 5.135362 6.219595 2.145089 1.125462 2.167887 2.912143 2.154821 2.614333 3.674726 3.244584 2.845419 2.998213 2.838816 4.443603 4.140202 4.309126 4.159680 4.830035 4.879210 5.372447 6.240541 6.634459 7.012129 5.909875 7.097942 0.000000 4.720592 6.461861 3.407678 2.190686 1.109017 4.641134 2.848049 3.869352 4.972452 4.195467 2.152190 3.315848 2.817604 5.150832 2.679484 4.597463 4.121297 5.137055 4.993857 5.796895 6.381276 7.027714 7.284881 5.893188 6.849581 2.456500 0.000000 5.269053 6.302104 2.772101 2.173348 1.108729 4.025256 2.729858 3.493559 4.143346 3.658584 2.168565 3.144186 3.236312 4.683484 2.922182 4.509435 4.379533 4.988517 5.328685 5.376304 6.672140 6.709217 7.276518 6.583195 6.610807 3.080410 1.775896 0.000000 6.440690 6.260606 2.164847 2.759747 4.228671 1.120834 3.056012 2.844041 2.189501 2.846814 4.743352 4.228903 4.291572 4.018675 6.252329 5.327433 5.142963 5.042980 6.283106 5.797140 7.444805 7.040314 7.784058 6.986101 7.430951 2.760417 4.923227 4.688323 0.000000 7.544857 7.103306 2.103690 3.414164 4.535334 1.106048 3.902467 2.593716 2.181625 3.472868 4.782410 4.058233 5.307124 4.685160 6.261061 4.995269 6.170308 5.913646 6.221248 5.061309 7.266993 6.302143 7.309051 8.292597 8.117013 3.827943 5.492211 4.712237 1.793610 0.000000 8.292015 8.572619 2.099845 3.379545 3.826314 2.694862 4.602257 1.107501 4.006947 4.846622 3.301403 2.163877 5.870600 6.241197 4.611862 2.726237 7.067063 7.228009 4.042760 2.718568 5.008831 4.015835 5.005501 9.219739 9.410023 3.674505 4.839691 4.176177 3.237497 2.358789 0.000000 7.619863 8.231757 2.159978 2.841664 3.577490 2.713623 4.154426 1.124906 4.188055 4.676471 3.182327 2.162076 5.244618 6.056623 4.559422 2.856155 6.503026 6.860409 3.712591 3.468883 4.811541 4.627154 5.200795 8.368523 9.195000 2.565257 4.327793 4.332610 2.642396 2.868653 1.781211 0.000000 6.240104 4.994685 3.421633 3.971666 5.279948 2.183040 3.394955 4.619797 1.106740 2.167145 6.161693 5.914722 4.554042 2.711412 7.595437 7.148227 4.842738 4.086949 8.289434 7.440807 9.487076 8.755161 9.701720 6.801462 6.116826 4.489726 5.989022 5.239813 2.483274 2.559747 4.740908 4.860732 0.000000 6.267836 5.360415 2.740834 3.460219 4.365728 2.158914 3.120214 4.016229 1.107525 2.166125 5.187562 5.067876 4.379800 3.022542 6.506422 6.326563 4.872521 4.310911 7.572948 6.556342 8.778335 7.916949 8.936503 7.172512 6.144855 4.337558 5.220392 4.038570 3.088736 2.445235 4.046776 4.653154 1.784277 0.000000 2.598617 4.626990 4.205228 2.755684 2.880409 4.864939 2.193093 5.123526 4.738851 3.447706 4.241311 5.125145 1.095513 3.894577 4.935506 6.506920 2.143038 3.421609 6.921567 7.666756 8.320243 8.950523 9.245950 3.648320 5.122628 2.813204 2.261602 3.244536 4.875225 5.932675 6.118089 5.340929 5.513486 5.256843 0.000000 4.633555 2.613056 4.918479 4.764351 5.809019 4.203390 3.447755 6.355796 2.768717 2.186766 7.104000 7.324400 3.895453 1.095979 8.322706 8.746361 3.424134 2.150519 9.775216 9.274253 11.101302 10.662679 11.510720 5.120479 3.681954 5.357885 6.178853 5.552745 4.436995 4.900514 6.728592 6.692170 2.548718 3.102715 4.990045 0.000000 7.183629 8.762480 4.682796 4.228309 2.718372 6.144523 5.194106 4.574792 6.630935 6.275890 2.160304 3.321477 5.433470 7.323023 1.108150 3.959457 6.628029 7.483757 4.268640 4.916914 5.378907 5.905067 6.111168 8.491093 8.910496 4.674735 2.796416 2.667726 6.718940 6.623689 5.161028 5.329324 7.733332 6.479674 4.975268 8.218059 0.000000 8.450595 10.001328 4.905122 4.742722 3.510452 6.357855 6.041780 4.244297 7.205679 7.108306 2.193349 2.733633 6.481523 8.328238 1.101465 2.684319 7.807000 8.644673 2.681263 3.658550 3.637235 4.405997 4.404972 9.639796 10.333249 4.924862 3.753527 3.838817 6.821758 6.655638 4.714444 4.823085 8.262772 7.135657 6.004960 9.198252 1.789994 0.000000 7.151934 9.080659 4.921815 4.228939 2.923405 6.356447 5.341108 4.579500 7.068752 6.618082 2.182684 3.239580 5.429168 7.705450 1.108955 3.708975 6.719868 7.763783 3.502809 4.983401 4.648131 5.845475 5.713227 8.274758 9.382887 4.229746 2.628551 3.473976 6.651494 6.924779 5.375415 4.985916 8.119214 7.184258 4.730508 8.690907 1.774667 1.789004 0.000000 8.894436 10.509236 5.027678 4.881089 4.286188 6.243306 6.343922 3.948349 7.453396 7.443653 2.992152 2.742021 6.831043 8.747000 2.925487 2.175971 8.231412 9.109175 1.095939 3.430520 2.176229 3.913377 3.441687 9.791159 11.139669 4.492187 4.446705 5.128886 6.301949 6.519774 4.546720 3.874786 8.355779 7.716709 6.299444 9.630113 4.022969 2.614543 2.852690 0.000000 10.017987 10.508076 4.071634 5.132440 4.989054 4.871342 6.473454 2.918793 6.048506 6.847090 3.894158 2.760052 7.621972 8.228015 4.616754 2.183735 8.884892 9.152852 3.435657 1.096406 3.915497 2.170122 3.438838 11.067571 11.191353 5.426731 5.937558 5.215826 5.447555 4.418641 2.214589 3.489316 6.815638 5.848118 7.696515 8.724765 5.157400 4.208043 5.515038 4.342613 0.000000 11.394725 12.957186 7.102476 7.236083 6.673169 8.196404 8.741158 5.786506 9.532769 9.737726 5.247450 4.714533 9.314554 11.090581 4.948869 3.457723 10.718211 11.548479 2.174816 3.915381 1.096115 3.436893 2.180120 12.269047 13.605887 6.858492 6.906637 7.404440 8.250108 8.220426 6.017222 5.628126 10.374187 9.721276 8.800497 11.909786 5.921960 4.179248 4.961019 2.501375 5.011599 0.000000 12.283317 12.944658 6.447877 7.397089 7.139567 7.189365 8.824401 5.125039 8.464460 9.276538 5.805934 4.717422 9.899681 10.673092 6.106248 3.456834 11.217994 11.571517 3.913653 2.174628 3.436523 1.096063 2.179814 13.299543 13.639116 7.491513 7.944573 7.461393 7.598439 6.659122 4.504681 5.352435 9.162032 8.302779 9.841067 11.176506 6.749395 5.329898 6.850384 5.009421 2.491127 4.346298 0.000000 12.889378 14.031230 7.667491 8.248667 7.814977 8.586629 9.772643 6.242348 9.958306 10.508926 6.332837 5.453469 10.618682 11.918158 6.249137 3.956947 12.012335 12.617800 3.444593 3.445271 2.183311 2.183122 1.095778 13.836989 14.715935 8.076326 8.344923 8.353083 8.789849 8.285982 6.011444 6.214364 10.720705 9.972419 10.312685 12.580775 7.069876 5.330421 6.649294 4.348261 4.342939 2.516616 2.515489 0.000000 2.131951 3.779435 6.925686 5.682006 6.309024 6.941804 4.597438 7.956793 6.465790 5.066640 7.637040 8.311277 3.458599 4.601245 8.389328 9.660367 2.746060 3.516510 10.000642 10.793549 11.354569 12.060357 12.322982 1.106873 4.455336 5.454308 5.748100 6.628758 6.565131 8.028796 8.904016 7.874727 6.709578 7.229400 3.511137 5.374211 8.464815 9.439624 8.046234 9.303441 10.786989 11.740057 12.935784 13.364643 0.000000 2.142032 2.431990 7.444907 6.360826 7.019711 7.289652 4.990408 8.681449 6.446392 5.041668 8.476201 9.158946 3.964476 4.115225 9.280711 10.596534 2.713677 2.840711 11.121366 11.613534 12.512023 12.952531 13.372465 1.105158 2.969931 6.410901 6.604576 7.079581 7.069081 8.328935 9.513335 8.748868 6.550251 7.071861 4.379170 4.635354 9.192610 10.353600 9.092187 10.525037 11.451570 13.001786 13.751029 14.444519 1.809248 0.000000 2.068254 3.926126 8.091894 6.797722 7.135224 8.232643 5.632049 9.195849 7.575428 6.083022 8.529080 9.394882 4.322274 5.410177 9.072981 10.773907 3.331219 4.067756 11.107088 11.927128 12.478245 13.214688 13.474681 1.100888 3.984963 6.752515 6.465106 7.253006 8.026146 9.322397 10.134961 9.266171 7.875714 8.164075 4.294487 6.120481 8.953731 10.163142 8.699533 10.378187 11.903692 12.845693 14.097710 14.525492 1.807262 1.813442 0.000000 3.777008 2.131540 7.167068 6.512681 6.863475 7.063276 5.087232 8.609965 5.731994 4.615150 8.340344 9.071876 4.615041 3.479389 9.084631 10.555061 3.517207 2.748003 11.429713 11.273647 12.819798 12.680324 13.403289 4.455677 1.106768 7.197802 6.819977 6.307541 7.432398 7.877129 9.142866 9.137072 5.933972 5.711263 5.388158 3.558553 8.619391 10.090209 9.292295 11.103008 10.823628 13.526759 13.290295 14.495427 5.349975 4.002292 4.940868 0.000000 2.427192 2.141911 7.438931 6.466109 6.736622 7.492288 5.051904 8.799804 6.381072 4.995764 8.251749 9.114518 4.120936 3.973991 8.877953 10.596752 2.839003 2.713122 11.277260 11.506366 12.686753 12.890869 13.441822 2.968265 1.105023 6.938907 6.413211 6.375620 7.679573 8.453265 9.513829 9.202563 6.675321 6.590290 4.636100 4.408249 8.476680 9.950277 8.867697 10.787167 11.219103 13.273275 13.618844 14.533162 4.000175 2.716512 3.234389 1.809300 0.000000 3.922385 2.067968 8.368157 7.600171 8.098198 8.127421 6.093570 9.801821 6.827993 5.638790 9.613199 10.329710 5.414510 4.332089 10.384446 11.826287 4.066472 3.330779 12.615204 12.624863 14.021861 14.030541 14.687386 3.984056 1.100859 8.090242 7.923314 7.709577 8.284273 8.996552 10.407785 10.173525 6.846927 7.019033 6.117720 4.325317 10.005446 11.431408 10.459227 12.198337 12.228648 14.669115 14.684658 15.783146 4.939972 3.234619 4.304948 1.807155 1.813516 0.000000 C22H25NO2 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 0 310.2408999999998 AuxInfo=1/0/N:15,25,24,23,21,22,19,20,9,6,5,14,13,8,11,16,10,7,12,4,18,17,3,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3/rA:50OONCCCC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s3;s6;s7s9;s5;s8s11;s7;s10;s11;s12;s1s13;s2s14s17;s16;s16;s19;s20;s21s22;s1;s2;s4;s5;s5;s6;s6;s8;s8;s9;s9;s13;s14;s15;s15;s15;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6163038 0.0871593 0.0800033 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= 20100 NPrTT= 102075 LenC2= 16353 LenP2D= 50579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.06D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 279 280 280 280 280 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1056.72786067303 -1056.84814101066 -0.120280337628 -1057.03849577016 -0.190354759498 -1057.05137576331 -0.012879993159 -1057.07701477469 -0.025639011379 -1057.07786617751 -0.000851402815 -1057.07790994674 -0.000043769231 -1057.07792658896 -0.000016642223 -1057.07814535524 -0.000218766282 -1057.07816079271 -0.000015437469 -1057.07815449754 0.000006295177 -1057.07816214359 -0.000007646051 -1057.07816235023 -0.000000206640 -1057.07816235193 -0.000000001704 -1057.07816235195 -0.000000000019 -1057.07816235202 -0.000000000074 -1057.07816235207 -0.000000000045 -1057.07816235 17 1.051676419337e+03 -6.629976438430e+03 2.436289876910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 939524096 MDV= 939338287 LenX= 939338287 LenY= 939247846 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523292 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 5.73D+02 1.16D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.49D+02 2.08D+00. 150 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 4.91D-01 7.57D-02. 150 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 2.36D-04 1.24D-03. 89 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 3.33D-08 1.25D-05. 6 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 3.51D-12 2.17D-07. 2 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 2.79D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 697 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.501 17.325 241.153 -15.664 10.319 154.216 565.891 42.385 485.221 -35.824 32.948 270.777 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8089.600S 2018-04-25T12:38:54.000+02:00 -18.77629 -18.77629 -13.98578 -9.95351 -9.95318 -9.93658 -9.93626 -9.92976 -9.91975 -9.91794 -9.91300 -9.90945 -9.90894 -9.90465 -9.90433 -9.90394 -9.90378 -9.90259 -9.90166 -9.90002 -9.89954 -9.89859 -9.89540 -9.89196 -9.88299 -0.95789 -0.93824 -0.85058 -0.77873 -0.77378 -0.73980 -0.70883 -0.70443 -0.68031 -0.67178 -0.66559 -0.64999 -0.62867 -0.62122 -0.60668 -0.57769 -0.56113 -0.55062 -0.54193 -0.53786 -0.52847 -0.48790 -0.47181 -0.46276 -0.45093 -0.44051 -0.43186 -0.42779 -0.41218 -0.40792 -0.40368 -0.40190 -0.39835 -0.39327 -0.38764 -0.38108 -0.37677 -0.37439 -0.37352 -0.37138 -0.36749 -0.36116 -0.35359 -0.34300 -0.33849 -0.32994 -0.32561 -0.31974 -0.31842 -0.31117 -0.30783 -0.30300 -0.29706 -0.29436 -0.28274 -0.27312 -0.26756 -0.24155 -0.23121 -0.22361 -0.22201 -0.20285 -0.19102 -0.18856 -0.16141 -0.04556 -0.03544 -0.03428 -0.02648 0.00774 0.03639 0.06009 0.07754 0.08545 0.08881 0.09526 0.09773 0.10641 0.10799 0.11390 0.11646 0.12339 0.12449 0.13166 0.13289 0.13340 0.13950 0.14334 0.14607 0.15393 0.15610 0.16056 0.16478 0.16788 0.16941 0.17313 0.17652 0.17765 0.18075 0.18201 0.18711 0.19185 0.19313 0.20038 0.20382 0.20985 0.21429 0.22107 0.22372 0.22586 0.23072 0.23409 0.23741 0.24614 0.24718 0.25712 0.25753 0.25958 0.26849 0.27743 0.27778 0.28845 0.29259 0.29567 0.29846 0.30511 0.30821 0.31442 0.31615 0.32153 0.32552 0.32683 0.33380 0.34378 0.34934 0.35397 0.36098 0.36437 0.36743 0.37289 0.37571 0.38060 0.38617 0.38954 0.39263 0.39780 0.40248 0.40564 0.41273 0.41965 0.42425 0.42790 0.43641 0.44237 0.44757 0.45018 0.45750 0.46750 0.46931 0.48159 0.48374 0.48616 0.49149 0.50482 0.51070 0.51948 0.52329 0.53744 0.54263 0.55792 0.56029 0.57036 0.58277 0.59252 0.60525 0.61141 0.61270 0.61839 0.62669 0.63445 0.63742 0.65589 0.65726 0.66924 0.69209 0.71641 0.73168 0.74525 0.75739 0.76178 0.79062 0.81768 0.83204 0.83827 0.84707 0.85396 0.86083 0.86343 0.88665 0.89888 0.90832 0.92160 0.92720 0.93310 0.94634 0.95335 0.95863 0.96354 0.97127 0.97672 0.98100 1.00559 1.01895 1.03732 1.04395 1.05261 1.05926 1.07897 1.08711 1.09577 1.10545 1.10969 1.11888 1.12495 1.13374 1.14541 1.14867 1.16166 1.16933 1.17568 1.18334 1.19321 1.19899 1.20896 1.23452 1.24410 1.25080 1.27590 1.30250 1.34045 1.34775 1.35594 1.42547 1.43830 1.47237 1.49145 1.49974 1.65830 1.73182 1.76610 22.31168 22.37941 22.49684 22.51826 22.53695 22.54403 22.55809 22.58260 22.59782 22.61085 22.63000 22.64128 22.65705 22.68370 22.68616 22.69709 22.70375 22.72671 22.73968 22.78181 22.79384 22.81670 31.57639 41.55738 41.57007 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.300380 -0.301342 -0.120714 -0.152265 -0.525005 -0.390165 0.328663 -0.499943 -0.555235 0.308809 0.220512 0.125441 -0.534372 -0.564540 -0.830915 0.315303 0.165941 0.197398 -0.398947 -0.420520 -0.233753 -0.235602 -0.246414 -0.530726 -0.530226 0.201403 0.200339 0.247524 0.194973 0.214439 0.236097 0.199734 0.211691 0.234189 0.252175 0.257580 0.227311 0.255333 0.219967 0.243697 0.231732 0.225181 0.223650 0.228008 0.220541 0.253340 0.227500 0.221591 0.253699 0.227306 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 24 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.300380 -0.301342 -0.120714 0.049138 -0.077142 0.019246 0.328663 -0.064112 -0.109355 0.308809 0.220512 0.125441 -0.282197 -0.306960 -0.128305 0.315303 0.165941 0.197398 -0.155250 -0.188788 -0.008572 -0.011952 -0.018406 0.170655 0.172369 0.00000 -3.36589846e-02 -5.05923669e-02 -2.26055619e-01 3.72500857e+02 1.73252178e+01 2.41153405e+02 -1.56644660e+01 1.03185943e+01 1.54216371e+02 -9.7255 -0.0005 0.0007 0.0009 3.2860 6.1177 24.1471 33.5781 50.5309 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 23.9700 33.2533 50.5278 58.3892 68.0131 82.3622 105.8169 112.8001 131.2694 151.1154 159.4423 168.9652 174.9314 186.1288 199.9610 206.2770 208.2118 245.3413 273.9147 280.2578 284.7699 310.8821 335.2752 364.9639 387.8887 395.5146 405.4953 411.2079 427.9294 465.5202 490.9777 493.9647 514.2009 534.4539 544.5876 580.6719 617.6706 629.3798 645.4587 683.6825 703.4390 707.0310 715.3558 721.5377 741.5059 745.1034 771.6094 830.1777 852.5910 877.7750 887.9124 899.1882 909.1548 917.9776 931.8243 954.7630 963.9175 973.6244 976.1405 982.4187 989.7411 992.7615 1005.0819 1028.7766 1039.0154 1048.6242 1073.2872 1080.1831 1083.5123 1102.9816 1115.1174 1118.2482 1138.9182 1149.6907 1155.8679 1156.9692 1171.2373 1174.9758 1184.6335 1188.8695 1196.6660 1209.7144 1218.2183 1223.0864 1244.4622 1256.5376 1268.8695 1274.8107 1305.1899 1313.5822 1319.6398 1326.1054 1335.0831 1363.0774 1369.6366 1370.9176 1385.5396 1394.8401 1397.6902 1426.1541 1430.9298 1441.1313 1445.0601 1446.3611 1458.0370 1458.6308 1459.9927 1465.2417 1470.3659 1478.4255 1479.7688 1481.4197 1488.1699 1490.7370 1570.8432 1579.8649 1609.0232 1619.2560 1680.3999 2788.6138 2798.4307 2848.6816 2957.6438 2967.8326 2968.8778 2970.7786 2981.1711 2994.8645 3016.5381 3024.7745 3026.8089 3038.7890 3064.8906 3066.9256 3096.5586 3117.8135 3118.3800 3118.4540 3123.5802 3137.0901 3138.4237 3143.5517 3145.9306 3162.3874 4.5633 3.8948 4.2362 3.5856 3.9727 3.3280 2.7327 3.3597 3.3382 2.6553 1.3053 1.1547 1.3574 2.5287 3.1504 2.9750 2.7720 2.3705 3.0601 4.4406 3.6408 3.2493 3.8291 2.8728 4.4419 5.1297 2.8479 3.4928 3.7215 3.7052 3.8241 3.6060 3.6009 3.2477 4.2375 3.5489 6.0150 4.1479 5.4690 5.4588 1.9839 3.0747 4.1934 5.1798 3.2305 2.8232 2.0225 3.8925 1.2528 1.7877 1.6075 2.1384 2.2052 1.6545 2.2382 5.1611 1.9084 1.6753 1.7763 2.9714 5.0972 1.3187 2.0737 2.1034 1.7573 2.0482 1.9477 2.4289 4.0054 2.6308 1.2418 1.2412 2.4918 1.4439 2.0159 1.4897 1.0559 1.7114 2.1720 1.1321 1.2922 1.5571 1.7436 1.3303 1.5168 2.1348 1.6633 3.7570 1.5276 1.4103 1.5418 1.7028 1.5996 2.1557 6.0939 4.8905 1.6477 1.4321 1.9050 1.1778 2.2638 1.0999 1.1335 1.3151 1.0958 1.0633 1.0602 1.0669 1.0563 1.0573 1.1125 2.3164 1.0574 3.1202 8.6114 5.8446 6.1284 7.1797 7.3209 1.0785 1.0714 1.0709 1.0409 1.0574 1.0311 1.0311 1.0607 1.0836 1.0998 1.0961 1.0876 1.1008 1.1035 1.1037 1.0963 1.1026 1.1020 1.0855 1.0870 1.0920 1.0912 1.0911 1.0962 1.1016 0.0015 0.0025 0.0064 0.0072 0.0108 0.0133 0.0180 0.0252 0.0339 0.0357 0.0196 0.0194 0.0245 0.0516 0.0742 0.0746 0.0708 0.0841 0.1353 0.2055 0.1740 0.1850 0.2536 0.2255 0.3938 0.4728 0.2759 0.3480 0.4015 0.4731 0.5431 0.5184 0.5610 0.5466 0.7404 0.7050 1.3521 0.9681 1.3424 1.5033 0.5784 0.9056 1.2643 1.5888 1.0465 0.9235 0.7095 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