Gaussian 09 GINC-KIMIK2024 CBGUSER 000211481 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 282.2307999999998 0 1 AuxInfo=1/0/N:9,10,20,23,21,22,18,19,12,15,16,13,7,11,4,17,8,5,14,6,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,19.3,20.3/rA:50ONCCCC3CC3CCC3C3CC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s2;s1s11;s12s14;s13;s16;s17;s17;s1;s18;s19;s21s22;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s2;s11;s12;s13;s13;s15;s16;s16;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15376.inp" -scrdir="/scratch/" chk=000211481.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 000211481 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 14 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 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 14 20 5 13 35 4 6 9 10 5 24 25 7 26 8 11 8 27 28 12 29 30 31 32 33 34 14 36 15 37 16 38 39 15 40 17 41 42 18 19 21 43 22 44 45 46 47 23 48 23 49 50 1.3817 1.4466 1.4924 1.494 1.0249 1.5482 1.5307 1.5418 1.5417 1.5417 1.1061 1.1044 1.5421 1.1218 1.413 1.3973 1.5022 1.1104 1.1104 1.4019 1.0943 1.0959 1.0956 1.0961 1.0958 1.094 1.4063 1.0885 1.3972 1.0905 1.5403 1.1133 1.1116 1.398 1.0831 1.5034 1.1117 1.1079 1.4038 1.4033 1.397 1.0884 1.3976 1.0876 1.0937 1.0976 1.0936 1.3988 1.0888 1.3983 1.0887 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 13 4 4 4 6 6 9 3 3 3 5 5 24 2 2 2 4 4 7 3 3 8 5 5 5 8 8 27 6 6 7 3 3 3 29 29 30 3 3 3 32 32 33 6 6 14 8 8 15 2 2 2 16 16 38 1 1 11 12 12 14 13 13 13 17 17 41 16 16 18 17 17 21 17 17 22 1 1 1 45 45 46 18 18 23 19 19 23 21 21 22 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 20 13 35 35 6 9 10 9 10 10 5 24 25 24 25 25 4 7 26 7 26 26 8 11 11 8 27 28 27 28 28 7 12 12 29 30 31 30 31 31 32 33 34 33 34 34 14 36 36 15 37 37 16 38 39 38 39 39 11 15 15 14 40 40 17 41 42 41 42 42 18 19 19 21 43 43 22 44 44 45 46 47 46 47 47 23 48 48 23 49 49 22 50 50 117.6713 113.2319 110.596 110.0866 111.4724 107.8693 109.8114 110.086 107.8865 109.7115 111.3976 109.53 109.5594 109.8044 110.5662 105.828 113.93 107.5898 107.9755 108.9743 109.366 108.893 122.1364 118.6282 119.2095 112.2048 110.4535 108.8515 108.9942 110.8834 105.2282 122.4176 119.748 117.8252 111.441 111.7599 111.3304 107.0932 107.8885 107.0909 111.3143 111.4943 111.5151 107.0267 107.7988 107.4672 119.7933 121.4844 118.7222 121.6659 119.571 118.7631 108.8531 108.3166 113.3886 109.5902 109.9265 106.6928 112.5592 125.6677 121.773 117.8082 120.1806 122.0112 110.3826 109.3601 110.4803 110.7806 110.816 104.8892 120.1537 120.3215 119.5237 120.1268 119.9241 119.9492 120.1121 120.0593 119.8286 110.3625 101.8479 110.3542 110.9799 111.8866 110.9836 120.2337 119.8355 119.9308 120.2437 119.8227 119.9336 119.7599 120.1089 120.1313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D133 D134 D135 D136 D137 20 20 14 14 14 13 13 13 35 35 35 5 5 5 35 35 35 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 24 24 24 25 25 25 2 2 2 4 4 4 26 26 26 3 3 11 11 3 3 8 8 5 5 27 27 28 28 6 6 7 7 6 6 36 36 8 8 37 37 2 2 2 38 38 38 39 39 39 1 1 11 11 13 13 41 41 42 42 16 16 19 19 16 16 18 18 17 17 43 43 17 17 44 44 18 18 48 48 19 19 49 49 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 14 14 20 20 20 5 5 5 5 5 5 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 11 15 45 46 47 4 7 26 4 7 26 16 38 39 16 38 39 5 24 25 5 24 25 5 24 25 8 11 8 11 8 11 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 2 7 26 2 7 26 2 7 26 8 27 28 8 27 28 8 27 28 7 12 7 12 14 36 14 36 6 12 6 12 6 12 15 37 15 37 1 15 1 15 14 40 14 40 17 41 42 17 41 42 17 41 42 12 40 12 40 18 19 18 19 18 19 21 43 21 43 22 44 22 44 23 48 23 48 23 49 23 49 22 50 22 50 21 50 21 50 179.6922 -0.2422 -61.9645 -179.8742 62.2153 -72.4487 166.6305 49.2452 51.647 -69.2738 173.3409 -176.4144 -57.3204 60.898 59.2124 178.3064 -63.4752 45.4857 -76.1892 168.1434 166.4543 44.7793 -70.8881 -74.0198 164.3053 48.6379 -14.7795 167.0858 -134.4443 47.421 105.8609 -72.2739 52.7239 172.5102 -67.782 174.5544 -65.6593 54.0484 -66.8653 52.921 172.6288 61.1544 -179.4091 -59.2769 -60.521 58.9155 179.0478 179.5476 -61.0159 59.1163 175.2839 -64.5708 54.3626 -63.2007 56.9446 175.878 53.2063 173.3516 -67.715 174.347 52.5146 -62.5454 50.3627 -71.4697 173.4703 -68.8657 169.3019 54.2419 2.5743 -178.5543 -179.3014 -0.43 178.7173 -1.2868 0.5269 -179.4772 -20.7737 160.3342 101.8879 -77.0041 -142.7302 38.3778 0.0896 -179.9364 179.0124 -1.0136 179.7712 -0.2915 -0.2248 179.7125 0.1498 -179.9644 -179.8244 0.0614 175.8062 53.6841 -61.2745 57.5113 -64.6109 -179.5695 -59.4458 178.4321 63.4735 179.8788 -0.0049 -0.0499 -179.9336 -86.7165 92.9016 34.5653 -145.8165 150.5604 -29.8215 179.7976 -0.2219 0.1764 -179.8431 -179.8112 0.2497 -0.1906 179.8703 -0.0647 179.9037 179.9548 -0.0768 0.0932 -179.8811 -179.9676 0.0581 -0.034 179.9294 179.9976 -0.039 0.0197 -179.9437 179.994 0.0306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93229 LenC2= 14875 LenP2D= 46003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.00D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00174 0.00226 0.00246 0.00257 0.00317 0.00456 0.00531 0.01058 0.01076 0.01328 0.01476 0.01605 0.01704 0.01927 0.02045 0.02056 0.02077 0.02085 0.02090 0.02102 0.02104 0.02107 0.02114 0.02116 0.02120 0.02133 0.02151 0.02374 0.02860 0.03065 0.03895 0.04166 0.04325 0.04668 0.04779 0.05239 0.05293 0.05369 0.05379 0.05418 0.05449 0.05463 0.05498 0.05547 0.06019 0.07086 0.08327 0.08433 0.08868 0.09092 0.09467 0.09958 0.10186 0.10590 0.12144 0.12537 0.12761 0.13089 0.14151 0.15399 0.15900 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16015 0.16026 0.16040 0.16060 0.16078 0.16151 0.16353 0.16625 0.18215 0.21349 0.21996 0.22009 0.22148 0.22411 0.22765 0.22881 0.23429 0.23743 0.24644 0.25061 0.25407 0.26981 0.27244 0.27531 0.27617 0.28433 0.28556 0.29579 0.30437 0.31066 0.31486 0.31870 0.32299 0.32315 0.32467 0.32536 0.32587 0.32682 0.32909 0.33051 0.33199 0.33531 0.34009 0.34142 0.34165 0.34193 0.34293 0.34342 0.34387 0.34407 0.34572 0.34801 0.34961 0.34991 0.35023 0.35107 0.35131 0.35318 0.35780 0.39311 0.39825 0.41401 0.41625 0.41658 0.43540 0.44173 0.45258 0.45385 0.45718 0.45847 0.46074 0.46423 0.48857 0.49958 RFO step: Lambda=-7.32089267D-08. 1 2 3 0.01544095 0.00018872 0.00000002 0.00011358 0.00000007 0.00000007 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 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 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1.94148 1.95235 1.93257 1.88190 1.91367 1.93810 1.90159 1.89557 1.98652 1.90600 1.89155 1.88148 1.92581 1.86894 2.00423 1.90532 1.86033 1.89104 1.90051 1.90030 2.13101 2.07912 2.07243 1.97093 1.88421 1.91017 1.91114 1.93018 1.85292 2.13480 2.07253 2.07584 1.91782 1.95779 1.93618 1.87605 1.88979 1.88387 1.94911 1.93582 1.92422 1.87470 1.89026 1.88766 2.12383 2.11283 2.04653 2.13901 2.07102 2.07316 1.92738 1.88414 1.99341 1.90426 1.89344 1.85854 2.01299 2.17645 2.09374 2.06477 2.09366 2.12474 1.95762 1.88094 1.89317 1.94000 1.92130 1.86779 2.10722 2.11016 2.06520 2.11117 2.08116 2.09084 2.11134 2.08263 2.08918 1.94551 1.83595 1.94477 1.91329 1.90941 1.91359 2.09660 2.09247 2.09410 2.09640 2.09303 2.09374 2.08565 2.09881 2.09872 -3.13765 0.00608 -1.07222 3.13867 1.06641 -1.18124 2.97479 0.92489 1.09293 -1.03422 -3.08413 -2.96367 -0.88323 1.18004 1.05043 3.13087 -1.08905 0.76695 -1.33630 2.91658 2.89046 0.78721 -1.24309 -1.33186 2.84807 0.81777 -0.22785 2.95232 -2.31796 0.86220 1.87816 -1.22486 0.94702 3.03278 -1.14210 3.06709 -1.13034 0.97797 -1.12545 0.96031 3.06862 1.05223 -3.14046 -1.05008 -1.06534 1.02515 3.11553 3.10457 -1.08812 1.00226 3.04178 -1.10653 0.95788 -1.12444 1.01044 3.07485 0.91095 3.04583 -1.17295 3.05695 0.94155 -1.06795 0.86283 -1.25257 3.02112 -1.20171 2.96607 0.95657 0.03907 -3.10979 -3.14095 -0.00663 3.11628 -0.02702 0.01196 -3.13135 -0.37096 2.77791 1.72910 -1.40521 -2.51817 0.63071 -0.00309 3.13569 3.13149 -0.01292 3.13615 -0.00747 -0.00380 3.13577 0.00761 -3.14108 -3.13116 0.00333 3.12233 0.98140 -1.03504 1.05413 -1.08679 -3.10324 -0.96391 -3.10483 1.16191 3.13703 0.00267 -0.00233 -3.13669 -1.62171 1.48221 0.48541 -2.69386 2.55182 -0.62745 3.10465 -0.04259 -0.00021 3.13572 -3.10439 0.04586 0.00041 -3.13252 -0.00061 3.13587 -3.13651 -0.00003 0.00021 -3.13692 3.13311 -0.00402 0.00123 3.13817 -3.13525 0.00170 -0.00103 -3.13798 3.13610 -0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.078515 0.015452 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.223239e-06 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 22 23 14 20 5 13 35 4 6 9 10 5 24 25 7 26 8 11 8 27 28 12 29 30 31 32 33 34 14 36 15 37 16 38 39 15 40 17 41 42 18 19 21 43 22 44 45 46 47 23 48 23 49 50 1.4084 1.4631 1.483 1.4761 1.0312 1.5589 1.5471 1.5556 1.5602 1.551 1.1114 1.1077 1.5394 1.1086 1.4294 1.4142 1.5245 1.1131 1.1054 1.4148 1.1067 1.1046 1.1052 1.1049 1.105 1.1068 1.4123 1.0947 1.4109 1.0974 1.5522 1.1078 1.1176 1.4154 1.094 1.5207 1.1052 1.1091 1.4191 1.4193 1.4133 1.0974 1.4133 1.0976 1.108 1.1001 1.108 1.4144 1.0961 1.4143 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 5 5 13 4 4 4 6 6 9 3 3 3 5 5 24 2 2 2 4 4 7 3 3 8 5 5 5 8 8 27 6 6 7 3 3 3 29 29 30 3 3 3 32 32 33 6 6 14 8 8 15 2 2 2 16 16 38 1 1 11 12 12 14 13 13 13 17 17 41 16 16 18 17 17 21 17 17 22 1 1 1 45 45 46 18 18 23 19 19 23 21 21 22 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 20 13 35 35 6 9 10 9 10 10 5 24 25 24 25 25 4 7 26 7 26 26 8 11 11 8 27 28 27 28 28 7 12 12 29 30 31 30 31 31 32 33 34 33 34 34 14 36 36 15 37 37 16 38 39 38 39 39 11 15 15 14 40 40 17 41 42 41 42 42 18 19 19 21 43 43 22 44 44 45 46 47 46 47 47 23 48 48 23 49 49 22 50 50 117.2622 117.0308 111.2371 111.8696 110.7319 107.8218 109.6542 111.0412 108.9519 108.6034 113.8228 109.2034 108.3797 107.8015 110.3426 107.0762 114.8448 109.1621 106.5849 108.3509 108.8922 108.8737 122.0999 119.1253 118.7389 112.9243 107.9617 109.4421 109.5013 110.5917 106.1628 122.3133 118.7492 118.9362 109.8827 112.1728 110.9345 107.491 108.2766 107.9386 111.6765 110.9125 110.2523 107.4128 108.3047 108.1517 121.6866 121.057 117.2563 122.5564 118.6602 118.7832 110.4396 107.9416 114.2244 109.0914 108.4922 106.4856 115.336 124.7 119.9639 118.3013 119.9584 121.739 112.1554 107.732 108.507 111.1608 110.0866 107.0148 120.6937 120.9475 118.3248 120.9642 119.2421 119.7928 120.9709 119.3244 119.7028 111.4691 105.193 111.4273 109.6221 109.4024 109.6399 120.1261 119.8924 119.9808 120.1165 119.9191 119.9639 119.4974 120.2526 120.2495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D132 D133 D134 D135 D136 20 20 14 14 14 13 13 13 35 35 35 5 5 5 35 35 35 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 24 24 24 25 25 25 2 2 2 4 4 4 26 26 26 3 3 11 11 3 3 8 8 5 5 27 27 28 28 6 6 7 7 6 6 36 36 8 8 37 37 2 2 2 38 38 38 39 39 39 1 1 11 11 13 13 41 41 42 42 16 16 19 19 16 16 18 18 17 17 43 43 17 17 44 44 18 18 48 48 19 19 49 1 1 1 1 1 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 14 14 20 20 20 5 5 5 5 5 5 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 11 15 45 46 47 4 7 26 4 7 26 16 38 39 16 38 39 5 24 25 5 24 25 5 24 25 8 11 8 11 8 11 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 2 7 26 2 7 26 2 7 26 8 27 28 8 27 28 8 27 28 7 12 7 12 14 36 14 36 6 12 6 12 6 12 15 37 15 37 1 15 1 15 14 40 14 40 17 41 42 17 41 42 17 41 42 12 40 12 40 18 19 18 19 18 19 21 43 21 43 22 44 22 44 23 48 23 48 23 49 23 49 22 50 22 50 21 50 21 -179.7534 0.3603 -61.4579 179.8095 61.0774 -67.6271 170.4895 53.0498 62.6826 -59.2008 -176.6405 -169.5748 -50.3941 67.8198 60.4115 179.5922 -62.1939 43.9191 -76.5896 167.0901 165.5827 45.074 -71.2463 -76.3411 163.1502 46.8299 -13.0369 169.17 -132.788 49.4189 107.6414 -70.1517 54.2867 173.7929 -65.4097 175.7583 -64.7356 56.0618 -64.4632 55.043 175.8404 60.3262 -179.8975 -60.131 -61.0115 58.7648 178.5312 177.9153 -62.3084 57.4581 174.2894 -63.3881 54.889 -64.418 57.9044 176.1816 52.1957 174.5181 -67.2048 175.1717 53.9651 -61.17 49.4461 -71.7605 173.1044 -68.8428 169.9506 54.8155 2.2398 -178.1826 -179.9589 -0.3812 178.5525 -1.5458 0.6846 -179.4137 -21.2693 159.1538 99.0604 -80.5164 -144.2909 36.1322 -0.1747 179.6674 179.4174 -0.7405 179.6813 -0.4266 -0.2239 179.6682 0.435 -179.9693 -179.407 0.1888 178.7684 56.1253 -59.4058 60.2873 -62.3558 -177.8869 -55.3324 -177.9755 66.4934 179.747 0.1588 -0.1344 -179.7226 -91.4553 86.3872 29.2244 -152.9331 147.626 -34.5315 177.8895 -2.4572 -0.0085 179.6447 -177.8675 2.6274 0.0249 -179.4801 -0.0353 179.6674 -179.6866 0.0161 0.0023 -179.7315 179.5055 -0.2283 0.0625 179.8067 -179.64 0.1043 -0.0462 -179.7905 179.6875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:9,10,20,23,21,22,18,19,12,15,16,13,7,11,4,17,8,5,14,6,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,19.3,20.3/rA:50ONCCCC3CC3CCC3C3CC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s2;s1s11;s12s14;s13;s16;s17;s17;s1;s18;s19;s21s22;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s2;s11;s12;s13;s13;s15;s16;s16;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.847829 0.000000 4.832419 3.900292 0.000000 6.128439 2.543735 1.548187 0.000000 6.420494 1.492399 2.552510 1.541692 0.000000 3.621219 4.337296 1.530653 2.544540 2.890755 0.000000 5.662587 2.448714 3.033226 2.510138 1.542073 2.555229 0.000000 4.160524 3.801834 2.576913 2.879330 2.526983 1.413013 1.502237 0.000000 5.014047 5.035739 1.541787 2.497772 3.871048 2.518126 4.286035 3.723018 0.000000 5.224868 4.453665 1.541672 2.528146 3.154580 2.483782 3.916114 3.483978 2.521362 0.000000 2.318923 5.731579 2.518921 3.831490 4.275189 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4.063848 5.145661 5.755165 4.465207 6.671782 6.332740 1.107829 7.625334 7.488618 2.182050 2.794296 3.206001 3.781770 9.992014 4.373567 4.812603 5.062057 4.163996 3.093291 2.400446 4.578670 4.174104 5.597991 6.610853 6.234131 3.916038 5.517318 4.332396 2.981697 7.141039 6.525113 0.000000 9.150754 2.186705 4.410841 3.019867 2.927836 5.457766 4.345219 5.424462 5.172621 4.643710 6.799907 6.748854 1.117572 7.896593 7.885642 2.181415 2.749499 3.776220 3.099158 10.342771 4.786282 4.270875 4.994736 3.373343 2.366763 3.202712 4.510321 4.797082 4.796361 6.160126 5.495337 4.510225 5.743181 4.305157 2.534050 7.165201 7.036148 1.782954 0.000000 2.801966 7.152139 5.502311 6.259118 5.964280 3.956039 4.706945 3.459968 6.231435 6.155162 3.451087 2.174624 8.434738 2.197631 1.094023 9.566342 10.891748 11.409352 11.782043 2.595771 12.693673 13.030434 13.456778 6.382937 7.304037 6.055659 5.061642 4.767025 7.307036 6.182176 6.098244 6.054506 5.990826 7.243183 7.336160 4.333830 2.485646 8.405847 8.872286 0.000000 10.441564 2.679308 6.474974 5.108913 4.028515 6.951002 4.855245 6.294148 7.606812 6.711923 8.333876 7.245985 2.162317 9.068900 8.592576 1.105198 2.178844 2.710543 3.434857 11.361942 4.106563 4.618185 4.890351 5.401039 4.979912 4.125892 4.990126 4.612091 7.524448 8.574448 7.805490 6.150468 7.768835 6.706881 3.008131 8.996790 7.074709 2.499801 3.081173 9.359542 0.000000 10.638901 2.719115 6.344463 4.814382 4.166254 7.007557 5.057317 6.494715 7.175200 6.840391 8.420842 7.576401 2.175372 9.274772 8.908478 1.109112 2.168210 3.408382 2.720711 11.645345 4.594889 4.109507 4.878967 4.801550 4.572692 4.630722 4.881776 5.141730 6.956885 8.232728 7.219711 6.552215 7.938868 6.708019 2.519266 9.006913 7.505179 3.088714 2.538101 9.744525 1.780160 0.000000 11.738957 4.571930 7.680172 6.524378 5.585308 8.340726 6.667421 7.907221 8.842135 7.417327 9.632239 8.893831 3.500957 10.453558 10.126772 2.754171 2.177047 1.097367 3.432150 12.717583 2.177816 3.917494 3.442966 7.098981 6.110660 5.238196 7.076350 6.396683 8.606739 9.692081 9.296764 6.720787 8.403633 7.203922 5.188075 10.151973 8.825622 3.098720 4.129376 10.916285 2.493176 3.725490 0.000000 12.017872 4.551710 7.249236 5.806714 5.713867 8.313685 6.932484 8.179565 7.741832 7.525220 9.665543 9.439917 3.430028 10.748357 10.656888 2.761260 2.178301 3.432897 1.097608 13.192746 3.917490 2.177034 3.442440 5.823355 5.112535 6.062739 6.813341 7.245164 7.168830 8.762325 7.902055 7.430489 8.605337 7.021446 4.450635 10.010070 9.573426 4.097225 2.963261 11.602278 3.761648 2.525745 4.340291 0.000000 2.134194 8.968311 6.556441 7.690542 7.623591 5.155596 6.631720 5.209556 7.073926 6.828424 4.092032 4.224807 10.092119 2.777715 2.873716 11.363014 12.564042 12.974991 13.432525 1.107963 14.163539 14.584763 14.931143 7.965752 8.613304 7.504600 7.143001 6.768016 8.138960 6.653440 7.130800 6.813030 6.282037 7.893617 9.281216 4.495675 4.748470 9.897234 10.433088 2.384740 11.209480 11.658508 12.470825 13.308163 0.000000 2.048070 9.926048 6.975546 8.272017 8.521156 5.739034 7.639457 6.132790 7.107285 7.290441 4.431343 5.362635 11.006112 3.331093 3.961277 12.363280 13.527848 14.032974 14.261623 1.100148 15.178650 15.390659 15.827692 8.452410 9.135864 8.489570 8.048603 7.985952 8.147651 6.479203 7.104454 7.525897 6.592295 8.262422 10.169291 4.462924 6.052156 10.867602 11.185361 3.689445 12.344268 12.601508 13.632131 14.051086 1.804598 0.000000 2.133680 9.030761 6.557934 7.622879 7.733494 5.147613 6.624609 5.204807 6.795345 7.192668 4.087146 4.224123 10.256907 2.774374 2.872595 11.505778 12.786096 13.378232 13.541536 1.107965 14.611155 14.761068 15.267533 7.647082 8.607092 7.869744 6.868577 6.922659 7.894558 6.414011 6.583635 7.377017 6.737551 8.218552 9.149029 4.492529 4.752635 10.252503 10.510331 2.390282 11.435052 11.634860 12.972062 13.272954 1.808530 1.804797 0.000000 13.740945 6.767919 9.454466 8.368560 7.709282 10.338523 8.956355 10.111616 10.447173 8.975222 11.579501 11.185530 5.455848 12.524720 12.352166 4.731973 3.454177 2.177879 3.916036 14.808688 1.096145 3.438351 2.179784 8.969281 7.710711 7.309276 9.371551 8.794838 10.006062 11.244027 11.003775 8.365316 9.906504 8.513709 7.338296 11.945290 11.213075 5.028176 5.689368 13.191950 4.804228 5.540746 2.504850 5.013604 14.583838 15.657071 15.146905 0.000000 13.977411 6.752658 9.104382 7.818515 7.800893 10.313964 9.153771 10.324007 9.529406 9.061441 11.604356 11.622938 5.408804 12.769424 12.788622 4.735504 3.454607 3.916299 2.178181 15.216522 3.438271 1.096175 2.179595 7.993868 6.942381 7.919594 9.172650 9.429227 8.794693 10.448721 9.849058 8.943204 10.075015 8.356160 6.834807 11.821598 11.809704 5.696930 4.905539 13.763541 5.569850 4.815357 5.013647 2.503924 15.304352 16.020777 15.403162 4.346367 0.000000 14.759192 7.635117 10.074059 8.913649 8.626378 11.201458 10.003698 11.156921 10.751645 9.706983 12.458783 12.383279 6.194631 13.564176 13.539624 5.469365 3.949205 3.444536 3.444393 15.952133 2.182472 2.182407 1.095869 9.346206 8.062038 8.438551 10.249665 10.076910 10.093228 11.584112 11.248489 9.354761 10.663527 9.030327 7.993818 12.697078 12.520770 6.067049 5.997268 14.471828 5.966747 5.955290 4.349016 4.348253 15.884368 16.758052 16.254499 2.514246 2.513894 0.000000 0.7714056 0.0782361 0.0751248 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= 261 261 262 263 264 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93229 LenC2= 14786 LenP2D= 45610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.27D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 263 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -944.671963783144 -944.823588417093 -0.151624633949 -945.080756419753 -0.257168002660 -945.081592907146 -0.000836487393 -945.101570907051 -0.019977999906 -945.102115286788 -0.000544379736 -945.102129274838 -0.000013988051 -945.102136351685 -0.000007076846 -945.102103731844 0.000032619841 -945.102103748591 -0.000000016747 -945.102104135860 -0.000000387270 -945.102104285893 -0.000000150033 -945.102104303885 -0.000000017993 -945.102104304224 -0.000000000339 -945.102104304319 -0.000000000095 -945.102104304320 0.000000000000 -945.102104304 16 9.409860095939e+02 -5.804254413155e+03 2.114572606501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.71026131e-01 2.40309469e-02 1.68306509e-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 7 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 1 1 -0.008611647 0.003543584 -0.006875548 0.004048408 -0.005128032 -0.020220396 0.001360263 0.006181519 0.000302906 -0.000208839 -0.003360698 -0.002303719 0.003097263 -0.002787932 0.012440213 0.004723369 0.005238940 -0.001345328 0.008772075 -0.004124572 -0.001014837 0.002122713 -0.004487252 0.005830091 -0.003444258 0.001116051 -0.001970716 0.000565374 -0.001810503 -0.003789293 0.001658217 -0.004107438 0.004135072 -0.000345151 -0.002319655 0.002014989 -0.006655495 -0.006860711 0.010208815 0.001075893 0.010275664 -0.010642262 -0.002917945 -0.003484219 0.002999186 -0.000389362 -0.005005417 0.005570683 -0.003603294 0.000152818 0.010479704 -0.001493829 -0.003650420 -0.000245252 -0.000718574 0.002917659 0.000262166 -0.004040987 0.008166529 -0.009921824 0.003828258 -0.008826639 -0.005568682 0.003829501 0.010325329 -0.002372619 0.007785610 0.001078264 -0.005993685 -0.001030121 -0.001043856 0.004316859 0.000502937 0.000074593 -0.003231113 0.001223821 0.005203892 0.008218466 0.003573901 0.003066181 -0.000634874 -0.000544068 0.002481689 -0.001174133 0.006476354 0.003835275 -0.003149233 -0.004164106 0.000727662 -0.004036247 -0.001182104 0.001512239 0.006260203 0.001978937 -0.005218273 -0.000323679 -0.005601231 -0.000495852 -0.002419989 0.005582534 0.005984779 -0.003122789 -0.001437727 0.003871657 0.005372559 -0.003004156 0.000533266 -0.001779358 0.002446424 -0.002298318 0.002997713 -0.000199263 0.002062537 0.003593927 0.001794767 0.002600870 -0.001175509 -0.005325030 -0.004594616 0.002756114 -0.003035140 0.001357649 -0.004294209 -0.001691953 0.002806664 -0.001964221 -0.002319576 -0.004963764 0.001890139 -0.002723307 0.004383873 0.003676872 -0.001095535 -0.009451352 0.001375405 -0.006119386 -0.004909422 0.002874515 -0.003804196 -0.001872950 0.008652187 0.002326389 -0.003968380 -0.002312893 0.002306792 0.004642209 -0.000980851 0.004626479 0.000628879 -0.003365523 0.020220396 0.004726739 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -945.111755875954 -945.112069526675 -0.000313650721 -945.112069834172 -0.000000307497 -945.112002360357 0.000067473815 -945.112001453684 0.000000906673 -945.112002947327 -0.000001493643 -945.112003011671 -0.000000064344 -945.112003032658 -0.000000020987 -945.112003032996 -0.000000000338 -945.112003033203 -0.000000000207 -945.112003033189 0.000000000014 -945.112003033 11 9.400875685098e+02 -5.762302629304e+03 2.094101630776e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|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 1.13233 0.85936 0.94496 0.90170 0.98330 1.22075 1.22466 0.18385 0.39958 0.42053 1.15934 0.83095 0.82784 0.79114 0.90622 1.18840 0.95447 0.08555 0.38851 0.14972 1.17437 0.81387 0.72088 0.55315 0.85661 0.85530 0.85561 0.04884 -0.03190 -0.04132 1.17431 0.81408 0.72023 0.66336 0.87576 0.87835 0.90188 0.15302 0.11960 0.18245 1.17436 0.81406 0.72692 0.56524 0.80388 0.89450 0.88635 0.01103 0.11609 0.12569 1.17441 0.81375 0.74960 0.46936 0.90120 0.82616 0.84755 -0.08090 0.06020 -0.10472 1.17425 0.81408 0.72115 0.67273 0.86563 0.92595 0.88765 0.12984 0.26408 0.16745 1.17435 0.81387 0.74827 0.44305 0.89417 0.84447 0.85433 -0.05228 0.00110 -0.03146 1.17427 0.81423 0.72514 0.71535 0.91360 0.86449 0.92096 0.20189 0.15379 0.25749 1.17428 0.81423 0.72512 0.71289 0.91954 0.91496 0.86279 0.23375 0.22661 0.15986 1.17429 0.81395 0.74411 0.57043 0.91194 0.85478 0.87841 0.12863 0.21057 0.26584 1.17437 0.81397 0.74827 0.57516 0.90835 0.84612 0.86215 0.06998 0.19652 0.21802 1.17435 0.81423 0.73276 0.62538 0.81388 0.93492 0.87263 0.02628 0.25339 0.13424 1.17446 0.81393 0.77298 0.33632 0.77474 0.88339 0.87285 -0.03403 0.05325 0.05388 1.17430 0.81409 0.74321 0.54995 0.92145 0.85769 0.86144 0.10441 0.21083 0.16074 1.17426 0.81413 0.72133 0.69574 0.85625 0.93595 0.88439 0.08356 0.24488 0.16023 1.17443 0.81398 0.75717 0.39429 0.84933 0.90967 0.81266 -0.01265 -0.23472 0.04108 1.17440 0.81405 0.75217 0.55131 0.85951 0.92560 0.82444 0.14478 0.19903 0.17031 1.17440 0.81405 0.75172 0.55088 0.86023 0.91681 0.83304 0.15313 0.13944 0.21503 1.17435 0.81432 0.74805 0.68472 0.82861 0.87670 0.92951 0.14684 0.14863 0.18428 1.17442 0.81415 0.75561 0.51989 0.85609 0.92141 0.82453 0.11321 0.06344 0.18481 1.17442 0.81415 0.75556 0.51951 0.85468 0.92861 0.81893 0.10323 0.12608 0.13387 1.17442 0.81418 0.75455 0.53335 0.86837 0.90487 0.82973 0.18314 -0.01373 0.19523 0.51294 0.29659 0.51534 0.27350 0.51859 0.25140 0.51096 0.28371 0.51253 0.24388 0.51099 0.27874 0.51324 0.27288 0.51087 0.26571 0.51257 0.26367 0.51204 0.26185 0.51148 0.27691 0.50643 0.26300 0.51379 0.23372 0.51708 0.25099 0.51567 0.26355 0.51483 0.28970 0.51597 0.24383 0.51121 0.26055 0.51279 0.29258 0.51618 0.24995 0.51645 0.25399 0.51191 0.26968 0.51333 0.24438 0.51192 0.26961 0.51635 0.26037 0.51642 0.26083 0.51609 0.25729 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 N 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 H H -0.271045 -0.282141 0.194591 -0.483041 -0.118112 0.343390 -0.622810 0.310123 -0.741206 -0.744026 -0.552949 -0.412919 -0.382062 0.298240 -0.398121 -0.570742 0.494747 -0.415606 -0.408741 -0.535999 -0.227565 -0.229046 -0.244115 0.190468 0.211158 0.230009 0.205328 0.243588 0.210271 0.213880 0.223421 0.223756 0.226113 0.211606 0.230561 0.252486 0.231927 0.220784 0.195473 0.240193 0.228239 0.194630 0.233873 0.229567 0.218408 0.242287 0.218473 0.223282 0.222755 0.226619 0.00000 -3.21452610e-01 -1.95159484e-02 2.68495334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8171 -0.0496 0.6824 1.0657 -128.4618 -131.5160 -137.5057 11.3401 -9.6409 -0.4280 4.0327 0.9785 -5.0112 11.3401 -9.6409 -0.4280 -126.4941 -44.0784 3.7253 15.7870 -85.0284 -12.3569 9.0983 -14.6273 3.3476 25.7362 -15010.3422 -1269.5763 -1135.4709 -77.9451 -347.1965 -726.2854 226.1551 398.9533 233.5908 -2668.4149 -2923.5340 -385.8438 2.6073 87.4322 -265.5618 0 -945.112003 4.632E-9 8.553E-6 2.9981864,0.7274886,-3.725675,8.4310559,-7.1677646,-0.3182431 C01 [X(C21H27N1O1)] -0.3214526 -0.0195159 0.2684953 @ -0.000010466 0.000008814 -0.000009127 0.000002516 -0.000009901 -0.000004514 0.000002367 0.000005739 -0.000013720 0.000000019 -0.000014746 -0.000002376 -0.000012988 -0.000002549 -0.000010037 -0.000008619 0.000002664 0.000004121 -0.000005223 -0.000011769 -0.000007259 0.000003762 -0.000008256 0.000018607 -0.000009560 0.000016007 0.000007182 0.000002833 0.000004074 0.000016841 0.000013621 -0.000014042 0.000015307 -0.000011380 -0.000000217 -0.000006460 0.000009043 0.000009975 -0.000025553 -0.000012387 0.000018061 -0.000012006 0.000022821 -0.000002197 0.000010731 0.000007170 -0.000020145 0.000022665 0.000003407 0.000007887 0.000012672 0.000013507 -0.000001533 -0.000012612 0.000005939 -0.000020637 -0.000001760 0.000002183 0.000005421 -0.000008690 -0.000004232 0.000000829 -0.000003926 -0.000001349 0.000004056 0.000014895 -0.000008379 -0.000004729 -0.000009090 -0.000003259 -0.000003545 0.000012581 0.000002076 -0.000003256 -0.000005800 -0.000008208 0.000001791 -0.000010871 0.000002420 0.000004106 -0.000002117 -0.000005873 -0.000000507 -0.000003697 0.000008104 0.000007127 0.000002457 -0.000001194 0.000001408 0.000002355 0.000002035 0.000000652 0.000008507 0.000008759 -0.000007530 0.000003204 -0.000007281 0.000004174 0.000000331 0.000004894 0.000011808 0.000001380 0.000004208 0.000010776 0.000016472 -0.000005224 0.000006945 -0.000006337 0.000002132 -0.000006848 -0.000000184 -0.000005012 0.000007155 0.000005644 0.000000906 -0.000001290 0.000003292 -0.000001205 -0.000005966 0.000001384 0.000002925 -0.000004179 -0.000009337 0.000000679 0.000000757 -0.000015853 -0.000004661 -0.000007476 0.000002580 -0.000014904 0.000010044 -0.000001924 0.000001863 -0.000006467 -0.000000155 0.000002723 0.000006344 -0.000003127 0.000001656 0.000001749 0.000011143 0.000000832 -0.000003448 -0.000005606 -0.000000951 0.000003460 -0.000002857 0.000006954 -0.000000588 0.000000646 282.2307999999998 AuxInfo=1/0/N:9,10,20,23,21,22,18,19,12,15,16,13,7,11,4,17,8,5,14,6,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,19.3,20.3/rA:50ONCCCC3CC3CCC3C3CC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s2;s1s11;s12s14;s13;s16;s17;s17;s1;s18;s19;s21s22;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s2;s11;s12;s13;s13;s15;s16;s16;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000211481 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:9,10,20,23,21,22,18,19,12,15,16,13,7,11,4,17,8,5,14,6,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,19.3,20.3/rA:50ONCCCC3CC3CCC3C3CC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s2;s1s11;s12s14;s13;s16;s17;s17;s1;s18;s19;s21s22;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s2;s11;s12;s13;s13;s15;s16;s16;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2672.inp" -scrdir="/scratch/" chk=000211481-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 000211481 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 14 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 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 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 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| 0.000382 0.000073 0.085694 0.024509 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.411828e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1783.0014125060 284 660 284 84 84 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 0 282.2307999999998 AuxInfo=1/0/N:9,10,20,23,21,22,18,19,12,15,16,13,7,11,4,17,8,5,14,6,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,19.3,20.3/rA:50ONCCCC3CC3CCC3C3CC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s2;s1s11;s12s14;s13;s16;s17;s17;s1;s18;s19;s21s22;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s2;s11;s12;s13;s13;s15;s16;s16;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.968993 0.000000 4.930871 3.940194 0.000000 6.230438 2.556920 1.558903 0.000000 6.541282 1.482982 2.605599 1.551041 0.000000 3.706427 4.379532 1.547144 2.555660 2.935785 0.000000 5.772485 2.463272 3.066917 2.505787 1.539408 2.587799 0.000000 4.248124 3.836380 2.605190 2.885023 2.553828 1.429361 1.524479 0.000000 5.152890 5.068006 1.555605 2.516841 3.919219 2.557692 4.319749 3.764570 0.000000 5.323479 4.518367 1.560220 2.549627 3.245376 2.529008 3.995688 3.555560 2.530367 0.000000 2.383407 5.788758 2.554082 3.867660 4.335018 1.414166 3.865712 2.446783 3.017746 3.159941 0.000000 3.753675 4.981113 3.886210 4.296166 3.835736 2.447453 2.532346 1.414794 4.897558 4.712126 2.789813 0.000000 9.009597 1.476127 4.574029 3.189363 2.523473 5.357352 3.832200 5.068094 5.596038 4.798113 6.737860 6.287761 0.000000 1.408374 6.602184 3.870545 5.017107 5.198776 2.468368 4.367293 2.843801 4.368943 4.441268 1.412348 2.426439 7.696057 0.000000 2.501340 6.270755 4.408378 5.202750 5.008142 2.862226 3.852857 2.477996 5.170405 5.102070 2.448496 1.410861 7.511766 1.415446 0.000000 10.396747 2.487656 6.083400 4.640844 3.858394 6.774185 4.912788 6.305509 7.060773 6.345419 8.173745 7.407367 1.552167 9.046383 8.716159 0.000000 11.536908 3.842886 7.019640 5.646509 5.061536 7.896262 6.278056 7.587279 7.906818 7.047535 9.263085 8.746595 2.549904 10.229908 10.007531 1.520692 0.000000 12.083183 4.688686 7.736231 6.502208 5.774730 8.558959 6.980298 8.234828 8.750374 7.521503 9.877437 9.327286 3.414106 10.801103 10.560814 2.555284 1.419104 0.000000 12.234646 4.676348 7.497457 6.106544 5.843482 8.542628 7.122535 8.381477 8.142216 7.579725 9.894119 9.622631 3.371960 10.960874 10.848400 2.558648 1.419282 2.437105 0.000000 1.463080 8.973917 6.267018 7.465368 7.601111 4.918027 6.638024 5.153194 6.556058 6.677984 3.720129 4.296501 10.104779 2.451908 2.887598 11.419780 12.625479 13.138273 13.397317 0.000000 13.220783 6.003194 8.775520 7.601477 7.020248 9.711673 8.300953 9.498819 9.697824 8.425391 10.994295 10.628449 4.641080 11.979999 11.821944 3.858368 2.464780 1.413318 2.819913 14.321110 0.000000 13.359538 5.993495 8.565025 7.264873 7.076956 9.697087 8.421147 9.626448 9.151162 8.477328 11.009146 10.889130 4.610031 12.124460 12.080085 3.860673 2.465007 2.820142 1.413307 14.559579 2.443515 0.000000 13.825939 6.563701 9.156711 7.943981 7.598235 10.237403 8.949948 10.137239 9.884918 8.871531 11.523908 11.352365 5.137608 12.602132 12.533565 4.373524 2.853340 2.450410 2.450252 14.997523 1.414376 1.414342 0.000000 6.449730 2.832076 2.192055 1.111386 2.166775 2.932971 2.693416 3.129352 2.619577 3.494427 4.178430 4.445866 3.620813 5.243032 5.364666 4.883863 5.976211 7.000224 6.303027 7.637549 8.122099 7.527768 8.359368 0.000000 7.088040 2.779537 2.178585 1.107729 2.197124 3.492177 3.477808 3.948117 2.825261 2.658897 4.704640 5.362899 2.861605 5.948553 6.236030 4.331002 5.085705 5.946891 5.390435 8.384486 6.917444 6.443877 7.140800 1.784731 0.000000 6.539647 2.089704 2.804122 2.179067 1.108634 3.126821 2.168637 2.866691 4.280253 2.886554 4.402085 4.045510 2.698239 5.252922 5.117606 4.065563 5.094032 5.551412 6.002722 7.597666 6.744094 7.121044 7.450281 3.081620 2.569481 0.000000 6.227794 2.636783 3.579971 2.816791 2.160016 3.167926 1.113121 2.167035 4.542043 4.762365 4.393260 2.977481 4.083592 4.845783 4.276409 4.985533 6.424340 7.293523 7.150343 7.043345 8.631393 8.510378 9.177120 2.546126 3.779067 3.071249 0.000000 6.241961 2.715240 4.025046 3.469902 2.173627 3.424668 1.105449 2.175193 5.368455 4.719838 4.574471 2.698666 4.055632 4.847459 4.083523 4.917719 6.310390 6.862179 7.319313 6.940525 8.224745 8.610773 9.015532 3.736306 4.333057 2.462027 1.773730 0.000000 6.211136 5.161519 2.194463 2.699301 4.221917 3.514688 4.932127 4.635527 1.106689 2.801138 4.076310 5.868012 5.416543 5.451829 6.235129 6.846361 7.519824 8.391388 7.592908 7.631881 9.226171 8.504229 9.281099 2.815028 2.561279 4.564391 5.120102 5.973732 0.000000 4.626834 6.043463 2.221921 3.502516 4.793719 2.874223 5.077120 4.247544 1.104568 2.757083 2.803251 5.190086 6.563138 4.119048 5.169952 8.061848 8.870697 9.637533 9.122316 6.069075 10.546327 10.076201 10.753044 3.692399 3.795071 5.002753 5.386928 6.073768 1.783153 0.000000 5.210978 5.200824 2.206804 2.808273 4.157236 2.786795 4.298180 3.770859 1.105208 3.505806 3.235433 4.799285 5.899347 4.407577 5.088387 7.265444 8.224115 9.185292 8.418653 6.522375 10.194777 9.507828 10.345618 2.460959 3.295216 4.748587 4.259844 5.390676 1.792596 1.787050 0.000000 5.602670 4.175035 2.220015 2.816078 2.949970 2.800707 3.722542 3.450471 3.511048 1.104865 3.549040 4.534802 4.435735 4.627652 5.056534 5.930482 6.640323 6.958568 7.350966 6.838858 7.900795 8.249186 8.503475 3.879361 2.971546 2.252472 4.656553 4.220838 3.804945 3.799795 4.383403 0.000000 4.726174 5.562398 2.210418 3.520863 4.219159 2.770831 4.732991 3.973325 2.798485 1.104959 2.869942 4.908761 5.893798 4.094849 4.990530 7.437641 8.125470 8.543746 8.654035 6.102984 9.408867 9.509160 9.864877 4.354558 3.701293 3.828355 5.513910 5.425415 3.204906 2.570263 3.795743 1.781106 0.000000 6.313310 4.710129 2.203359 2.793653 3.675906 3.498463 4.712413 4.499526 2.748915 1.106794 4.155522 5.738005 4.673300 5.488500 6.179916 6.196417 6.693280 7.172669 7.068562 7.702725 7.941595 7.847211 8.257857 3.712071 2.444090 3.347157 5.388051 5.459622 2.562028 3.041221 3.790585 1.792720 1.791066 0.000000 8.230085 1.031204 4.285490 2.820330 2.090574 4.679173 2.680517 4.083255 5.199056 5.131985 6.080553 5.174648 2.091973 6.858427 6.481625 2.725384 4.145094 5.189354 4.788246 9.206807 6.490939 6.174100 6.914119 2.676273 3.112695 2.968761 2.404243 3.037912 5.288032 6.237246 5.122329 4.949624 6.157345 5.314849 0.000000 2.534154 6.450280 2.763246 4.263365 4.996750 2.189841 4.771024 3.450935 2.785997 3.108824 1.094668 3.883819 7.244655 2.146887 3.421245 8.739441 9.718178 10.329531 10.249836 3.993884 11.360666 11.287860 11.812014 4.600328 4.919604 5.010979 5.281995 5.543511 3.769086 2.189648 3.166696 3.733067 2.531647 3.959960 6.758934 0.000000 4.655429 5.062726 4.767939 4.908097 4.165494 3.438174 2.704377 2.166887 5.840706 5.589363 3.887236 1.097450 6.438580 3.419002 2.164711 7.375211 8.777767 9.328567 9.732695 4.955551 10.677857 11.033515 11.467629 4.994832 5.967889 4.405193 3.005771 2.482435 6.761178 6.222225 5.680590 5.283474 5.879122 6.580995 5.198491 4.981188 0.000000 8.895673 2.100889 4.590683 3.460436 2.699548 5.362596 4.063848 5.145661 5.755165 4.465207 6.671783 6.332740 1.107830 7.625334 7.488618 2.182050 2.794296 3.206001 3.781769 9.992014 4.373567 4.812603 5.062057 4.163996 3.093291 2.400446 4.578670 4.174105 5.597992 6.610854 6.234132 3.916039 5.517319 4.332396 2.981697 7.141039 6.525113 0.000000 9.150754 2.186705 4.410840 3.019866 2.927837 5.457766 4.345219 5.424462 5.172620 4.643710 6.799907 6.748854 1.117571 7.896593 7.885642 2.181415 2.749500 3.776221 3.099158 10.342771 4.786283 4.270876 4.994737 3.373343 2.366763 3.202711 4.510321 4.797082 4.796360 6.160126 5.495337 4.510225 5.743181 4.305156 2.534050 7.165200 7.036148 1.782954 0.000000 2.801966 7.152140 5.502311 6.259118 5.964280 3.956039 4.706945 3.459968 6.231435 6.155162 3.451086 2.174624 8.434738 2.197631 1.094023 9.566342 10.891748 11.409352 11.782043 2.595771 12.693673 13.030434 13.456779 6.382937 7.304037 6.055659 5.061642 4.767024 7.307036 6.182176 6.098244 6.054507 5.990826 7.243184 7.336160 4.333831 2.485645 8.405848 8.872286 0.000000 10.441564 2.679308 6.474974 5.108913 4.028515 6.951003 4.855245 6.294149 7.606812 6.711923 8.333876 7.245985 2.162318 9.068901 8.592576 1.105198 2.178843 2.710542 3.434857 11.361942 4.106563 4.618185 4.890351 5.401039 4.979913 4.125892 4.990127 4.612091 7.524448 8.574449 7.805491 6.150469 7.768835 6.706881 3.008132 8.996790 7.074709 2.499801 3.081174 9.359542 0.000000 10.638901 2.719115 6.344463 4.814382 4.166255 7.007557 5.057317 6.494716 7.175200 6.840391 8.420843 7.576401 2.175373 9.274773 8.908478 1.109112 2.168210 3.408382 2.720711 11.645345 4.594890 4.109508 4.878967 4.801550 4.572692 4.630722 4.881776 5.141730 6.956885 8.232729 7.219712 6.552216 7.938868 6.708019 2.519266 9.006913 7.505179 3.088715 2.538102 9.744525 1.780160 0.000000 11.738956 4.571930 7.680172 6.524378 5.585308 8.340726 6.667421 7.907221 8.842134 7.417328 9.632239 8.893831 3.500958 10.453559 10.126772 2.754171 2.177047 1.097367 3.432151 12.717582 2.177816 3.917495 3.442966 7.098981 6.110660 5.238196 7.076350 6.396683 8.606739 9.692081 9.296764 6.720787 8.403633 7.203921 5.188075 10.151972 8.825622 3.098720 4.129377 10.916285 2.493175 3.725490 0.000000 12.017872 4.551710 7.249236 5.806714 5.713868 8.313685 6.932484 8.179566 7.741832 7.525221 9.665544 9.439918 3.430028 10.748358 10.656889 2.761260 2.178302 3.432898 1.097608 13.192746 3.917490 2.177035 3.442440 5.823355 5.112535 6.062740 6.813342 7.245164 7.168830 8.762325 7.902055 7.430490 8.605337 7.021446 4.450635 10.010070 9.573427 4.097225 2.963261 11.602278 3.761649 2.525745 4.340292 0.000000 2.134194 8.968312 6.556441 7.690542 7.623591 5.155596 6.631720 5.209556 7.073927 6.828424 4.092031 4.224808 10.092119 2.777715 2.873716 11.363015 12.564042 12.974991 13.432525 1.107962 14.163539 14.584763 14.931143 7.965752 8.613304 7.504600 7.143001 6.768016 8.138960 6.653440 7.130800 6.813031 6.282037 7.893617 9.281215 4.495675 4.748470 9.897234 10.433088 2.384740 11.209480 11.658508 12.470825 13.308164 0.000000 2.048071 9.926048 6.975546 8.272018 8.521156 5.739034 7.639458 6.132790 7.107286 7.290441 4.431342 5.362635 11.006112 3.331092 3.961278 12.363280 13.527848 14.032974 14.261622 1.100149 15.178651 15.390660 15.827693 8.452410 9.135864 8.489570 8.048603 7.985952 8.147651 6.479203 7.104455 7.525897 6.592295 8.262423 10.169290 4.462925 6.052156 10.867602 11.185361 3.689445 12.344269 12.601508 13.632131 14.051086 1.804597 0.000000 2.133680 9.030761 6.557935 7.622879 7.733494 5.147613 6.624608 5.204806 6.795346 7.192667 4.087146 4.224122 10.256907 2.774373 2.872595 11.505778 12.786096 13.378232 13.541536 1.107966 14.611155 14.761068 15.267533 7.647082 8.607092 7.869744 6.868577 6.922659 7.894558 6.414012 6.583635 7.377017 6.737551 8.218553 9.149028 4.492529 4.752634 10.252503 10.510330 2.390281 11.435052 11.634859 12.972062 13.272954 1.808529 1.804798 0.000000 13.740945 6.767919 9.454466 8.368560 7.709282 10.338524 8.956355 10.111616 10.447172 8.975222 11.579501 11.185530 5.455849 12.524720 12.352165 4.731974 3.454177 2.177880 3.916037 14.808688 1.096145 3.438351 2.179784 8.969281 7.710711 7.309276 9.371552 8.794838 10.006063 11.244027 11.003776 8.365317 9.906505 8.513708 7.338297 11.945290 11.213076 5.028176 5.689369 13.191950 4.804227 5.540746 2.504850 5.013605 14.583838 15.657072 15.146905 0.000000 13.977411 6.752657 9.104383 7.818515 7.800894 10.313965 9.153771 10.324007 9.529406 9.061442 11.604357 11.622939 5.408804 12.769425 12.788623 4.735504 3.454607 3.916300 2.178182 15.216523 3.438272 1.096175 2.179596 7.993868 6.942381 7.919595 9.172650 9.429227 8.794694 10.448722 9.849059 8.943205 10.075016 8.356160 6.834808 11.821598 11.809705 5.696930 4.905540 13.763542 5.569850 4.815357 5.013648 2.503924 15.304353 16.020777 15.403162 4.346368 0.000000 14.759192 7.635116 10.074059 8.913649 8.626379 11.201458 10.003698 11.156921 10.751644 9.706983 12.458784 12.383279 6.194631 13.564177 13.539624 5.469366 3.949206 3.444536 3.444393 15.952133 2.182472 2.182406 1.095869 9.346206 8.062038 8.438550 10.249665 10.076911 10.093228 11.584112 11.248489 9.354761 10.663527 9.030327 7.993818 12.697077 12.520771 6.067049 5.997268 14.471828 5.966747 5.955290 4.349016 4.348253 15.884369 16.758053 16.254499 2.514247 2.513894 0.000000 C21H27NO 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 0 282.2307999999998 AuxInfo=1/0/N:9,10,20,23,21,22,18,19,12,15,16,13,7,11,4,17,8,5,14,6,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,16.3,17.3,19.3,20.3/rA:50ONCCCC3CC3CCC3C3CC3C3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s5;s6s7;s3;s3;s6;s8;s2;s1s11;s12s14;s13;s16;s17;s17;s1;s18;s19;s21s22;s4;s4;s5;s7;s7;s9;s9;s9;s10;s10;s10;s2;s11;s12;s13;s13;s15;s16;s16;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7714056 0.0782361 0.0751248 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 93229 LenC2= 14786 LenP2D= 45610. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.27D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 262 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -944.705011508260 -944.847127949746 -0.142116441486 -945.092116132136 -0.244988182390 -945.091431601074 0.000684531063 -945.111145340560 -0.019713739487 -945.111787294850 -0.000641954289 -945.111802272990 -0.000014978141 -945.111809197590 -0.000006924600 -945.111886204248 -0.000077006658 -945.111886226921 -0.000000022672 -945.111886586365 -0.000000359444 -945.111886719265 -0.000000132900 -945.111886736265 -0.000000017000 -945.111886736671 -0.000000000406 -945.111886736727 -0.000000000056 -945.111886736732 -0.000000000005 -945.111886737 16 9.400881090333e+02 -5.762303336638e+03 2.094101928362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769607. IVT= 264502 IEndB= 264502 NGot= 939524096 MDV= 120328910 LenX= 120328910 LenY= 120247813 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830519798. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 4.34D+02 9.58D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.36D+02 2.70D+00. 150 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 4.31D-01 4.89D-02. 150 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.09D-04 1.05D-03. 78 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 1.29D-08 9.08D-06. 5 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.08D-12 6.38D-08. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 9.71D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 685 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.853 -25.324 208.481 0.207 -5.473 175.651 475.753 -46.255 399.986 1.766 -14.811 329.686 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5307.300S 2017-11-19T17:28:21.000+01:00 -18.78440 -13.97417 -9.95407 -9.94614 -9.92116 -9.91642 -9.91488 -9.91069 -9.90435 -9.90289 -9.90264 -9.90167 -9.90039 -9.89998 -9.89993 -9.89810 -9.89649 -9.89451 -9.88990 -9.88959 -9.88412 -9.87877 -9.87859 -0.95924 -0.82128 -0.77865 -0.77244 -0.73611 -0.71140 -0.69582 -0.66926 -0.66735 -0.66135 -0.63534 -0.62036 -0.61124 -0.59817 -0.55747 -0.55135 -0.54143 -0.53272 -0.51891 -0.51283 -0.48408 -0.45709 -0.45499 -0.43551 -0.42808 -0.41910 -0.40794 -0.40673 -0.40421 -0.39886 -0.39254 -0.38309 -0.37942 -0.37287 -0.37041 -0.36683 -0.36573 -0.35739 -0.34862 -0.34082 -0.33579 -0.33139 -0.32498 -0.32133 -0.31235 -0.30827 -0.30452 -0.30306 -0.30104 -0.29200 -0.28868 -0.27842 -0.27746 -0.27133 -0.26254 -0.25639 -0.22174 -0.21397 -0.21119 -0.18077 -0.16280 -0.03388 -0.03246 -0.03170 -0.01470 0.04937 0.06971 0.08150 0.09025 0.09409 0.09518 0.09818 0.10049 0.10412 0.11158 0.11512 0.11542 0.12317 0.13130 0.13350 0.13625 0.14109 0.14397 0.14789 0.15550 0.15700 0.15910 0.16371 0.16819 0.17065 0.17195 0.17631 0.17991 0.18354 0.18454 0.19132 0.19450 0.19879 0.20069 0.20423 0.20787 0.21152 0.21884 0.22827 0.23332 0.23523 0.23981 0.24447 0.24734 0.25493 0.25901 0.26584 0.27068 0.28088 0.28502 0.28925 0.29284 0.29571 0.30031 0.30488 0.30927 0.31405 0.31912 0.32154 0.32954 0.33327 0.33599 0.34308 0.35288 0.35491 0.36195 0.36706 0.37296 0.37435 0.38124 0.38833 0.39235 0.39503 0.39732 0.40247 0.40724 0.41313 0.41464 0.41601 0.42018 0.42768 0.42807 0.43038 0.43923 0.44652 0.44803 0.46109 0.46554 0.46985 0.47791 0.48291 0.49289 0.49528 0.50668 0.51230 0.52639 0.54158 0.55186 0.56044 0.56844 0.58672 0.59015 0.61458 0.62368 0.63163 0.63218 0.63657 0.63813 0.65647 0.66781 0.69453 0.70573 0.73246 0.74387 0.75013 0.75795 0.76236 0.77871 0.80137 0.80372 0.82948 0.84129 0.84584 0.87091 0.90112 0.90702 0.90854 0.91853 0.92271 0.94105 0.94953 0.95846 0.95960 0.99339 1.00059 1.00606 1.01546 1.03245 1.03493 1.04712 1.04920 1.05877 1.07187 1.07717 1.09413 1.10048 1.10590 1.11679 1.11877 1.12901 1.14836 1.15375 1.15600 1.16094 1.18346 1.20132 1.21891 1.22853 1.24808 1.25406 1.27607 1.29589 1.31238 1.34525 1.35899 1.36741 1.38105 1.45622 1.49082 1.49632 1.52794 1.66620 1.79449 22.32276 22.34499 22.51728 22.52489 22.54592 22.55734 22.57549 22.58853 22.61195 22.61951 22.64605 22.65198 22.67271 22.67906 22.68090 22.70486 22.73185 22.73942 22.76985 22.78124 22.81661 31.56344 41.56676 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 N 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 H H -0.271109 -0.282190 0.195531 -0.483355 -0.118083 0.342946 -0.622961 0.310304 -0.741337 -0.744116 -0.552702 -0.413002 -0.381970 0.298514 -0.398295 -0.570803 0.494660 -0.415553 -0.408795 -0.535997 -0.227493 -0.229056 -0.244090 0.190508 0.211170 0.230018 0.205324 0.243626 0.210252 0.213877 0.223428 0.223694 0.226064 0.211562 0.230559 0.252398 0.231901 0.220772 0.195485 0.240195 0.228279 0.194616 0.233873 0.229583 0.218393 0.242284 0.218469 0.223259 0.222764 0.226599 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N C C C C C C C C C C C C C C C C C C C C C -0.271109 -0.051631 0.195531 -0.081677 0.111936 0.342946 -0.174011 0.310304 -0.093780 -0.082795 -0.300305 -0.181101 0.034287 0.298514 -0.158101 -0.147907 0.494660 -0.181680 -0.179212 0.143148 -0.004234 -0.006292 -0.017491 0.00000 3.34525435e-01 -1.63822285e-01 -1.92258445e-01 3.24853288e+02 -2.53235081e+01 2.08481454e+02 2.06778809e-01 -5.47310280e+00 1.75651269e+02 -17.5377 -8.5988 -3.6329 -0.0006 -0.0005 0.0008 14.0346 21.7691 26.7595 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 11.5829 20.8506 26.5862 41.5936 66.4803 76.4870 89.3802 108.5917 120.8840 147.8721 156.5472 177.0410 197.9362 206.1942 234.3146 246.6389 252.8546 266.0174 293.6220 303.0735 342.2062 346.2492 354.2162 377.8564 382.9549 404.3654 410.0776 459.9741 472.4685 484.4303 502.8292 532.6681 539.3814 569.0053 605.5367 617.3370 622.6502 651.7997 690.6179 705.7797 731.6790 759.4712 761.9254 799.4818 801.5060 817.3505 822.9624 854.2419 876.6573 885.5450 890.3159 902.7073 917.2046 927.8836 937.2870 953.7973 975.5295 989.9646 991.2789 992.9859 1001.2825 1004.7237 1021.8867 1025.7348 1035.2862 1058.4533 1070.6953 1094.1159 1110.5914 1111.4461 1121.2242 1133.2915 1141.1123 1158.7433 1167.9364 1171.3853 1186.0732 1186.5657 1196.5598 1211.9947 1215.6904 1225.9843 1234.4936 1254.7755 1272.2355 1285.0184 1287.7966 1296.7428 1311.5080 1326.5910 1334.8817 1351.9210 1372.0797 1375.8298 1381.7760 1381.9382 1393.6008 1415.1264 1435.7094 1439.1272 1449.6806 1455.8454 1459.2899 1463.4325 1465.1522 1471.0602 1474.1894 1475.9766 1480.3201 1483.7785 1484.5976 1492.7764 1493.6496 1576.4868 1592.5356 1614.2136 1623.2930 2875.7594 2932.0478 2954.6418 2954.9590 2970.0669 2974.6891 2978.5068 2989.0695 3008.1428 3024.2778 3036.5163 3040.2153 3055.4369 3063.9146 3069.3052 3074.3531 3080.4432 3112.4064 3114.8043 3115.2833 3120.8813 3130.3498 3141.7486 3149.6610 3160.7299 3163.0642 3411.8164 4.2075 3.8405 4.7607 3.9157 3.0711 3.0753 4.0035 2.5895 2.3898 2.8815 3.6901 4.6391 2.0138 1.3289 1.1925 1.1372 2.8223 2.8539 3.1845 2.8825 2.4181 3.7048 2.9122 2.4325 3.8616 2.8247 3.2698 2.5680 3.6217 3.4911 3.3447 3.8053 2.5704 3.7813 4.3752 6.3405 3.9401 1.4665 5.7656 1.7377 3.0214 2.0952 3.3419 1.1757 1.4133 3.6490 2.9335 1.2458 1.8074 2.9508 1.6275 2.2683 1.4682 1.5101 1.3758 1.9525 1.3864 5.1958 1.5672 1.3236 1.7735 4.4440 2.1546 2.1965 2.7924 2.2348 2.1493 1.5646 2.0701 1.2607 1.7920 2.9831 1.5646 1.3247 1.3165 1.0554 2.0079 1.1176 1.9734 2.6273 2.3495 2.6687 1.8254 1.4432 1.7530 1.2381 1.4972 1.5168 1.4279 1.2558 1.4383 1.4158 1.6438 1.5853 2.1207 7.0098 1.2273 3.2375 1.1914 2.1622 1.0988 1.2221 1.0934 1.0578 1.0507 1.0716 1.0739 1.1363 1.0709 2.0750 1.1387 1.0905 2.3307 7.1194 6.0520 6.1691 6.8064 1.0699 1.0686 1.0386 1.0563 1.0353 1.0361 1.0650 1.0817 1.0858 1.0981 1.0930 1.1037 1.0995 1.0996 1.0987 1.0999 1.0994 1.0868 1.0890 1.0867 1.0990 1.0909 1.0959 1.0903 1.1015 1.0936 1.0736 0.0003 0.0010 0.0020 0.0040 0.0080 0.0106 0.0188 0.0180 0.0206 0.0371 0.0533 0.0857 0.0465 0.0333 0.0386 0.0408 0.1063 0.1190 0.1618 0.1560 0.1668 0.2617 0.2153 0.2046 0.3337 0.2721 0.3240 0.3201 0.4763 0.4827 0.4982 0.6361 0.4406 0.7213 0.9452 1.4237 0.9000 0.3671 1.6202 0.5100 0.9530 0.7120 1.1431 0.4428 0.5349 1.4363 1.1706 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