Gaussian 09 GINC-KIMIK2065 CBGUSER 000209335 EM64L-G09RevD.01 12-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:23,7,21,22,5,6,9,10,19,20,12,13,15,16,3,4,8,17,11,14,18,2,1/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:50ONCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s10;s11;s11;;s12s14;s13s14;s1s14;s1;s18;s18;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11176.inp" -scrdir="/scratch/" chk=000209335.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000209335 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 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 17 18 3 4 8 5 24 25 6 26 27 7 28 29 7 30 31 32 33 9 34 35 10 36 37 11 38 39 12 13 15 40 16 41 15 16 17 42 43 44 45 19 20 21 46 22 47 23 48 23 49 50 1.4624 1.3762 1.5008 1.5017 1.5015 1.5377 1.1122 1.1111 1.5381 1.1109 1.1116 1.5336 1.1045 1.1088 1.5336 1.1089 1.1045 1.1054 1.1061 1.5383 1.1122 1.1105 1.5357 1.1096 1.1075 1.5044 1.1087 1.1093 1.4045 1.4029 1.3954 1.0887 1.3962 1.0884 1.4029 1.4013 1.503 1.0884 1.092 1.1064 1.1049 1.3997 1.412 1.4008 1.0831 1.3898 1.0867 1.3949 1.09 1.4043 1.0901 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 3 3 4 2 2 2 5 5 24 2 2 2 6 6 26 3 3 3 7 7 28 4 4 4 7 7 30 5 5 5 6 6 32 2 2 2 9 9 34 8 8 8 10 10 36 9 9 9 11 11 38 10 10 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 1 1 1 14 14 44 1 1 19 18 18 21 18 18 22 19 19 23 20 20 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 4 8 8 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 6 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 11 38 39 38 39 39 12 13 13 15 40 40 16 41 41 16 17 17 14 42 42 14 43 43 14 44 45 44 45 45 19 20 20 21 46 46 22 47 47 23 48 48 23 49 49 22 50 50 117.8366 110.8202 110.9518 110.3141 109.899 107.7297 112.7254 109.4485 109.9229 107.0116 109.8294 112.794 107.7388 109.8635 109.3116 107.2004 111.0618 109.7181 109.24 110.613 109.5764 106.5178 111.1299 109.2062 109.6986 109.534 110.6058 106.5499 109.8094 110.1914 110.1982 110.1815 110.2105 106.1954 108.9974 108.5036 113.1897 109.1539 110.3761 106.5179 111.1467 109.4886 110.43 110.3149 110.0238 105.2776 110.6512 110.0581 110.0486 110.5543 110.164 105.2352 120.171 120.4401 119.3877 120.3925 119.851 119.755 120.3083 120.0635 119.6281 119.7926 119.4758 120.7239 119.9981 119.6315 120.3704 120.1173 120.4583 119.4203 105.0984 108.4214 108.1865 111.4683 112.7594 110.6199 125.6447 112.4454 121.9097 118.1796 121.9507 119.8697 118.4851 119.4891 122.0256 120.895 119.1968 119.9081 120.5996 119.7212 119.6791 119.9309 120.2452 119.8239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 17 17 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 2 2 2 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 38 38 39 39 10 10 13 13 10 10 12 12 11 11 40 40 11 11 41 41 16 16 17 17 15 15 17 17 15 15 15 16 16 16 1 1 20 20 1 1 19 19 18 18 46 46 18 18 47 47 19 19 48 48 20 20 49 49 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 18 18 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 14 44 45 19 20 5 24 25 5 24 25 6 26 27 6 26 27 9 34 35 9 34 35 7 28 29 7 28 29 7 28 29 7 30 31 7 30 31 7 30 31 6 32 33 6 32 33 6 32 33 5 32 33 5 32 33 5 32 33 10 36 37 10 36 37 10 36 37 11 38 39 11 38 39 11 38 39 12 13 12 13 12 13 15 40 15 40 16 41 16 41 14 42 14 42 14 43 14 43 12 42 12 42 13 43 13 43 1 44 45 1 44 45 21 46 21 46 22 47 22 47 23 48 23 48 23 49 23 49 22 50 22 50 21 50 21 50 -178.9832 -59.6817 60.3265 0.9518 -179.2005 59.9801 179.1556 -63.0104 -177.1099 -57.9344 59.8995 -59.9032 63.0077 -178.8796 176.8184 -60.2707 57.842 76.4343 -164.8057 -46.8017 -160.364 -41.604 76.4001 -57.6123 179.7871 63.365 -175.7296 61.6699 -54.7523 67.0121 -55.5884 -172.0106 57.5351 -63.4105 -179.8409 -67.0874 171.967 55.5366 175.5405 54.5949 -61.8355 55.112 176.6575 -66.474 177.1935 -61.261 55.6075 -65.6671 55.8784 172.7469 -55.1168 -176.6682 66.4618 65.6359 -55.9155 -172.7855 -177.2154 61.2332 -55.6368 173.0731 50.9488 -64.5248 54.7205 -67.4038 177.1227 -62.028 175.8477 60.3741 178.0371 55.5545 -59.979 -60.3196 177.1979 61.6644 55.4002 -67.0824 177.3841 82.6011 -96.9889 -155.2064 25.2036 -39.3151 141.0949 -179.711 -0.162 -0.1167 179.4323 -179.8929 0.2275 0.5139 -179.3657 -0.414 179.5201 -179.9635 -0.0293 -0.3795 -179.6303 179.5006 0.2498 0.5495 -179.3841 -178.4533 1.613 -0.154 179.1046 178.8362 -1.9053 -151.0359 91.7185 -33.4065 29.9707 -87.2748 147.6001 179.7846 -0.2238 -0.0496 179.942 -179.8023 0.3639 0.0519 -179.7819 0.0009 -179.9999 -179.9909 0.0083 -0.0053 -179.9746 179.8241 -0.1452 0.0442 -179.9972 -179.955 0.0036 -0.0419 179.9994 179.9274 -0.0313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 13562 LenP2D= 41590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.37D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00282 0.00310 0.00474 0.00529 0.00582 0.00670 0.00726 0.00843 0.01423 0.01480 0.01588 0.01853 0.02012 0.02029 0.02047 0.02074 0.02080 0.02088 0.02089 0.02092 0.02103 0.02103 0.02106 0.02110 0.02115 0.02118 0.02128 0.02147 0.02157 0.02883 0.03579 0.03902 0.04135 0.04190 0.04338 0.04407 0.04745 0.04886 0.04988 0.05281 0.05396 0.05530 0.05815 0.06021 0.06438 0.06642 0.07385 0.07861 0.07952 0.07987 0.08103 0.08451 0.08939 0.09023 0.09149 0.09263 0.09392 0.11492 0.11955 0.12072 0.12288 0.12826 0.12921 0.13924 0.15198 0.15817 0.15955 0.15970 0.15998 0.16000 0.16000 0.16007 0.16017 0.16041 0.16080 0.18696 0.20806 0.21557 0.21711 0.21994 0.22001 0.22015 0.22897 0.22985 0.23312 0.23776 0.24463 0.24776 0.25004 0.25849 0.27173 0.27481 0.28306 0.28458 0.28732 0.28781 0.29797 0.30137 0.31404 0.31976 0.32161 0.32333 0.32427 0.32471 0.32482 0.32565 0.32643 0.32680 0.32724 0.32728 0.32738 0.32901 0.32990 0.33079 0.33113 0.33163 0.33190 0.33213 0.33734 0.34521 0.34802 0.34820 0.34949 0.34987 0.35050 0.35204 0.35303 0.35379 0.35853 0.37787 0.40984 0.41614 0.41734 0.42009 0.44617 0.45138 0.45304 0.45593 0.45922 0.46120 0.46701 0.48850 0.51568 RFO step: Lambda=-2.63365058D-08. 1 2 3 0.00164036 0.00000118 0.00000000 0.00000046 0.00000006 0.00000006 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 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 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 2.78397 2.65539 2.80815 2.80988 2.80438 2.91544 2.08651 2.12537 2.91368 2.12455 2.09115 2.91974 2.09234 2.09222 2.92051 2.09227 2.09246 2.09107 2.09784 2.91542 2.09495 2.12400 2.93800 2.09079 2.09130 2.87423 2.09430 2.09417 2.67983 2.68149 2.66794 2.07336 2.66669 2.07385 2.67582 2.67562 2.86418 2.07422 2.06799 2.10137 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1.90038 1.92088 1.87155 1.93534 1.90770 1.89639 1.93244 1.91143 1.87934 1.93137 1.89714 1.90955 1.91163 1.93297 1.88012 1.91772 1.93052 1.90852 1.93057 1.90830 1.86739 1.98327 1.87277 1.94797 1.89045 1.90491 1.85924 1.94982 1.89939 1.93657 1.91860 1.89333 1.86424 1.96040 1.89857 1.89758 1.91888 1.92093 1.86480 2.11138 2.11240 2.05860 2.11202 2.08354 2.08760 2.11699 2.08093 2.08526 2.07342 2.09192 2.11710 2.10500 2.08692 2.09126 2.10027 2.10541 2.07739 1.89527 1.89614 1.91993 1.93420 1.93049 1.88762 2.17431 2.00993 2.09894 2.08114 2.11766 2.08438 2.09033 2.07051 2.12233 2.11020 2.07870 2.09429 2.10412 2.08369 2.09537 2.08164 2.10086 2.10068 -3.08445 -0.97934 1.08382 -0.03719 3.10962 1.02315 3.13254 -1.09704 -3.06050 -0.95111 1.10249 -1.02838 1.09280 -3.14075 3.04237 -1.11964 0.93000 1.21271 -2.98119 -0.95049 -2.87581 -0.78653 1.24418 -0.98543 -3.12062 1.11619 -3.08827 1.05972 -0.98665 1.15053 -0.98467 -3.03104 0.99252 -1.10739 3.12702 -1.15104 3.03224 0.98347 3.08538 0.98547 -1.06331 0.94037 3.07679 -1.15420 3.06110 -1.08566 0.96653 -1.15229 0.98413 3.03633 -0.94277 -3.07916 1.15194 1.14847 -0.98792 -3.04001 -3.06351 1.08328 -0.96881 3.03334 0.91170 -1.13465 0.95413 -1.16751 3.06933 -1.06346 3.09808 1.05173 3.12171 0.99339 -1.03126 -1.05098 3.10389 1.07924 0.98162 -1.14669 3.11184 1.52563 -1.57212 -2.64084 0.54460 -0.59127 2.59418 -3.09609 0.03801 0.00297 3.13707 3.10390 -0.04175 0.00487 -3.14078 -0.01043 3.13054 3.13868 -0.00354 -0.00535 -3.13006 3.14032 0.01561 0.00985 -3.13112 -3.09082 0.05140 -0.00206 3.12292 3.09799 -0.06021 -2.60170 1.60008 -0.49329 0.58187 -1.49954 2.69027 -3.13873 -0.00160 -0.00260 3.13452 3.13872 -0.00068 0.00210 -3.13729 0.00102 -3.14148 -3.13619 0.00449 0.00000 -3.14129 3.13933 -0.00196 0.00105 3.14121 -3.13962 0.00053 -0.00157 3.14146 3.13972 -0.00044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000006 0.006423 0.001640 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.645976e-08 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 17 18 3 4 8 5 24 25 6 26 27 7 28 29 7 30 31 32 33 9 34 35 10 36 37 11 38 39 12 13 15 40 16 41 15 16 17 42 43 44 45 19 20 21 46 22 47 23 48 23 49 50 1.4732 1.4052 1.486 1.4869 1.484 1.5428 1.1041 1.1247 1.5419 1.1243 1.1066 1.5451 1.1072 1.1072 1.5455 1.1072 1.1073 1.1065 1.1101 1.5428 1.1086 1.124 1.5547 1.1064 1.1067 1.521 1.1083 1.1082 1.4181 1.419 1.4118 1.0972 1.4112 1.0974 1.416 1.4159 1.5157 1.0976 1.0943 1.112 1.1094 1.4178 1.4179 1.4151 1.0939 1.4081 1.0945 1.4115 1.096 1.4175 1.0958 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 3 3 4 2 2 2 5 5 24 2 2 2 6 6 26 3 3 3 7 7 28 4 4 4 7 7 30 5 5 5 6 6 32 2 2 2 9 9 34 8 8 8 10 10 36 9 9 9 11 11 38 10 10 12 11 11 15 11 11 16 15 15 16 12 12 14 13 13 14 1 1 1 14 14 44 1 1 19 18 18 21 18 18 22 19 19 23 20 20 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 18 4 8 8 5 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 7 30 31 30 31 31 6 32 33 32 33 33 9 34 35 34 35 35 10 36 37 36 37 37 11 38 39 38 39 39 12 13 13 15 40 40 16 41 41 16 17 17 14 42 42 14 43 43 14 44 45 44 45 45 19 20 20 21 46 46 22 47 47 23 48 48 23 49 49 22 50 50 117.5715 111.0109 112.8562 111.5228 111.2842 108.9069 110.6633 109.5425 109.0986 107.2545 111.3211 111.1071 108.1575 108.8815 110.0583 107.2295 110.8874 109.3016 108.6571 110.7238 109.516 107.6743 110.6596 108.7006 109.4074 109.5278 110.7542 107.7192 109.876 110.6116 109.3517 110.616 109.3379 106.9894 113.6357 107.3045 111.6127 108.3125 109.1398 106.5243 111.7192 108.8309 110.9544 109.9278 108.4793 106.8093 112.319 108.7809 108.7236 109.9467 110.0642 106.8415 120.9686 121.0348 117.9508 121.0097 119.3765 119.6124 121.2933 119.2296 119.4767 118.8007 119.8553 121.3014 120.6059 119.5733 119.8208 120.3363 120.631 119.0259 108.5918 108.6396 110.011 110.8192 110.6026 108.1544 124.5735 115.1635 120.2623 119.2399 121.3306 119.4289 119.7652 118.6315 121.6031 120.9047 119.1032 119.9921 120.5577 119.3882 120.0541 119.27 120.3699 120.36 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 17 17 4 4 4 8 8 8 3 3 3 8 8 8 3 3 3 4 4 4 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 2 2 2 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 38 38 39 39 10 10 13 13 10 10 12 12 11 11 40 40 11 11 41 41 16 16 17 17 15 15 17 17 15 15 15 16 16 16 1 1 20 20 1 1 19 19 18 18 46 46 18 18 47 47 19 19 48 48 20 20 49 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 17 17 17 18 18 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 14 44 45 19 20 5 24 25 5 24 25 6 26 27 6 26 27 9 34 35 9 34 35 7 28 29 7 28 29 7 28 29 7 30 31 7 30 31 7 30 31 6 32 33 6 32 33 6 32 33 5 32 33 5 32 33 5 32 33 10 36 37 10 36 37 10 36 37 11 38 39 11 38 39 11 38 39 12 13 12 13 12 13 15 40 15 40 16 41 16 41 14 42 14 42 14 43 14 43 12 42 12 42 13 43 13 43 1 44 45 1 44 45 21 46 21 46 22 47 22 47 23 48 23 48 23 49 23 49 22 50 22 50 21 50 21 -176.6215 -56.0103 62.2058 -2.1937 178.1158 58.6075 179.4645 -62.873 -175.3501 -54.4931 63.1694 -58.9078 62.6282 -179.9371 174.3124 -64.1516 53.2831 69.4904 -170.802 -54.4511 -164.7424 -45.0348 71.3161 -56.4521 -178.7935 63.9624 -176.9355 60.7232 -56.5209 65.9362 -56.4051 -173.6493 56.8601 -63.4567 179.1611 -65.9629 173.7203 56.3381 176.7701 56.4533 -60.9289 53.8825 176.293 -66.1286 175.3925 -62.197 55.3814 -66.0205 56.39 173.9684 -54.0209 -176.4288 65.9986 65.8007 -56.6072 -174.1798 -175.5311 62.061 -55.5116 173.8054 52.2399 -65.0038 54.6719 -66.8936 175.8627 -60.9219 177.5126 60.2689 178.8521 56.9067 -59.0938 -60.2183 177.8363 61.8359 56.2363 -65.7091 178.2905 87.3596 -90.1291 -151.3607 31.1506 -33.9295 148.5817 -177.3919 2.1766 0.1722 179.7407 177.8412 -2.3913 0.2788 -179.9537 -0.601 179.367 179.8315 -0.2004 -0.3061 -179.3411 179.927 0.8921 0.5675 -179.4005 -177.0901 2.9419 -0.1199 178.9304 177.5024 -3.4473 -149.1075 91.639 -28.2993 33.2949 -85.9586 154.1031 -179.8242 -0.0791 -0.1486 179.5966 179.8218 -0.0504 0.1168 -179.7554 0.0598 -179.9917 -179.6902 0.2582 0.0051 -179.9821 179.8733 -0.1138 0.0601 179.9794 -179.8879 0.0314 -0.0929 179.9878 179.8941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.2307999999998 AuxInfo=1/0/N:23,7,21,22,5,6,9,10,19,20,12,13,15,16,3,4,8,17,11,14,18,2,1/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:50ONCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s10;s11;s11;;s12s14;s13s14;s1s14;s1;s18;s18;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.203382 0.000000 9.160848 1.500843 0.000000 10.652894 1.501685 2.471790 0.000000 10.148171 2.487577 1.537693 2.928013 0.000000 11.533014 2.487565 2.926361 1.538135 2.509617 0.000000 11.520447 2.938444 2.532100 2.533486 1.533634 1.533619 0.000000 8.446352 1.501523 2.473614 2.464796 3.829635 3.823714 4.346628 0.000000 6.947664 2.474808 3.093538 3.784957 4.412256 4.929273 5.304300 1.538286 0.000000 6.372793 3.842674 4.503175 4.955346 5.902255 6.259531 6.730549 2.535554 1.535669 0.000000 4.914094 4.973449 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8.557912 10.418454 9.955790 10.817203 2.152693 3.273645 4.614840 4.672045 4.662862 4.317337 5.426158 6.292853 6.279356 5.657018 3.094384 2.535680 1.776792 0.000000 6.902507 4.189668 4.696296 5.164226 6.211342 6.582665 6.972517 2.770458 2.180560 1.108253 2.166031 3.420200 2.704765 4.884444 4.601089 4.096458 6.372733 8.285320 9.162891 8.965046 10.533457 10.357860 11.082429 4.374232 4.700991 5.198245 5.187843 6.757058 6.485416 6.854375 7.339011 8.027848 7.064442 3.031707 2.553776 3.098679 2.532685 0.000000 7.202556 4.138094 5.084364 5.005667 6.444861 6.378669 7.088592 2.787053 2.179763 1.108185 2.167478 2.717203 3.413687 4.888036 4.106642 4.598805 6.370333 8.580566 9.262774 9.464751 10.674214 10.843370 11.402240 4.865749 5.397391 5.328314 4.705650 7.200864 6.487114 6.414522 7.099602 8.077718 7.391363 2.503096 3.154942 2.527014 3.085216 1.779874 0.000000 5.800955 5.598516 6.413620 6.677225 7.536050 7.765097 8.418583 4.629098 3.446210 2.761320 2.177454 1.097174 3.428398 3.446028 2.174354 3.914188 4.710556 7.076741 7.525763 8.158491 8.928745 9.459477 9.812167 5.908069 7.024076 7.283692 6.375825 8.247523 7.230249 7.475808 8.606076 9.252524 8.964534 4.472220 5.298986 3.024030 4.064212 3.751679 2.522507 0.000000 4.854794 5.741024 5.713570 7.003608 7.116947 8.220074 8.242129 4.635647 3.491130 2.761129 2.176856 3.427514 1.097433 3.442401 3.908295 2.172509 4.726196 6.180545 7.231521 6.672242 8.522184 8.051894 8.892706 4.961764 5.732523 7.081247 7.257366 7.356714 7.306777 8.428156 9.126071 9.214370 8.354650 5.222846 4.459711 4.171857 3.062568 2.496954 3.736353 4.338055 0.000000 4.048669 7.696262 8.230645 8.927991 9.265643 9.905879 10.364378 6.821798 5.411936 4.731034 3.451599 2.174309 3.908450 2.180735 1.097632 3.435064 2.740982 5.087700 5.267969 6.338507 6.630325 7.499117 7.634913 7.490119 8.859891 9.547229 8.743988 9.805567 8.854046 9.548235 10.830319 11.127063 10.949524 6.857074 7.417133 4.977939 5.638438 5.552103 4.809100 2.495680 5.005868 0.000000 2.498662 7.812811 7.710589 9.187063 8.940816 10.278907 10.234535 6.838133 5.451790 4.740553 3.458549 3.911310 2.182329 2.169303 3.426559 1.094335 2.755945 3.728461 4.824135 4.246510 6.057647 5.608215 6.397065 6.781406 7.888836 9.406569 9.417866 9.081931 8.928595 10.322730 11.260543 11.108163 10.469485 7.379643 6.855225 5.757917 4.977255 4.804699 5.551306 5.008431 2.508818 4.336126 0.000000 2.110468 9.768427 9.989565 11.098025 11.152504 12.183311 12.398208 8.749195 7.281720 6.360047 4.861399 4.335380 4.319972 2.175273 3.082819 3.061143 1.111996 2.709203 2.791546 4.027325 4.138227 5.046532 5.101617 9.101713 10.377024 11.502886 11.080168 11.463432 10.915844 12.009971 13.147583 13.226165 12.807347 8.990134 9.014192 7.228212 7.159677 6.738297 6.740657 5.168535 5.146702 3.209117 3.160242 0.000000 2.125957 9.317859 9.525996 10.686588 10.512156 11.603412 11.800496 8.506940 6.983681 6.374571 4.883581 4.072881 4.601083 2.170567 2.675398 3.432281 1.109400 2.773704 2.865640 4.096456 4.222617 5.129383 5.191082 8.605000 10.083380 11.241643 10.684398 10.833378 10.115114 11.291149 12.607065 12.526057 12.341332 8.772518 8.966406 6.681422 6.853156 6.993339 6.754056 4.763686 5.558009 2.453640 3.760954 1.798905 0.000000 2.792818 11.579900 11.714591 12.958549 12.723724 13.909747 14.051234 10.709089 9.190902 8.454108 6.935989 6.247345 6.403944 4.092355 4.856426 5.058354 2.592658 2.195321 1.093886 3.457949 2.172636 3.925190 3.442572 10.757221 12.192523 13.452260 12.969877 12.965089 12.362519 13.630497 14.916858 14.784107 14.544088 10.986263 11.064369 8.983208 8.993842 8.921589 8.839916 6.962145 7.213641 4.601631 4.960063 2.312505 2.363397 0.000000 2.558816 10.740158 10.323477 12.208289 11.215247 13.021910 12.694703 10.091799 8.655450 8.321091 6.998250 7.072920 5.872869 4.794804 6.100429 4.657994 4.028656 2.166925 3.440043 1.094494 3.917823 2.189974 3.455039 9.247912 10.592978 12.522365 12.584665 11.093445 11.041788 12.948369 14.089165 13.375500 13.010382 10.768405 10.207655 8.723811 7.966029 8.507970 9.162034 8.081119 6.133910 6.530967 3.860000 4.467546 4.522075 4.350983 0.000000 4.661285 13.886573 13.901525 15.298961 14.842336 16.195951 16.233005 13.069554 11.540320 10.856594 9.335774 8.711696 8.669816 6.475699 7.322227 7.273680 4.961444 3.433728 2.170862 3.919592 1.096031 3.437004 2.177197 12.894015 14.360010 15.783703 15.366256 14.982172 14.464533 15.908442 17.229135 16.921071 16.720771 13.406531 13.392526 11.339969 11.245047 11.270296 11.294799 9.435029 9.368353 7.045746 6.941947 4.661095 4.741517 2.485699 5.013781 0.000000 4.550016 13.226284 12.783190 14.700949 13.602453 15.471627 15.105492 12.600842 11.150161 10.784583 9.412415 9.349561 8.316286 6.967851 8.226333 7.030981 5.864675 3.434851 3.927234 2.167489 3.436249 1.095807 2.183114 11.696226 13.061847 15.031717 15.074310 13.426123 13.383420 15.358658 16.549426 15.736041 15.437290 13.260310 12.726647 11.166085 10.473183 10.977688 11.579179 10.315867 8.596676 8.456633 6.234179 6.048811 6.131051 5.020994 2.519515 4.346477 0.000000 5.329211 14.628266 14.390122 16.092251 15.252344 16.914478 16.725172 13.912174 12.397867 11.867681 10.386231 10.025416 9.470269 7.625812 8.718023 8.074514 6.219690 3.927684 3.450683 3.445771 2.180359 2.185696 1.094965 13.321936 14.763262 16.506417 16.322650 15.209381 14.936562 16.701504 17.984189 17.370273 17.142443 14.422153 14.136648 12.294910 11.892908 12.168038 12.494261 10.882855 9.959076 8.667114 7.461088 6.127768 6.220143 4.343893 4.363243 2.512955 2.519742 0.000000 0.6658731 0.0599533 0.0568309 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= 256 257 258 258 258 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 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= 13364 LenP2D= 41028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.03D-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= 257 257 257 257 257 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -944.680775354407 -944.815656199010 -0.134880844603 -945.070676862122 -0.255020663112 -945.069855482452 0.000821379670 -945.092315101403 -0.022459618951 -945.093282637086 -0.000967535683 -945.093330804930 -0.000048167844 -945.093343544253 -0.000012739323 -945.093276472972 0.000067071281 -945.093281840017 -0.000005367045 -945.093280258966 0.000001581051 -945.093282415370 -0.000002156404 -945.093282435917 -0.000000020547 -945.093282436325 -0.000000000409 -945.093282436384 -0.000000000058 -945.093282436410 -0.000000000027 -945.093282436 16 9.408017933744e+02 -5.602665043832e+03 2.013803855200e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264026 IEndB= 264026 NGot= 402653184 MDV= 402486739 LenX= 402486739 LenY= 402405642 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. 4.04332830e-01 -3.89216585e-01 -1.88393328e-02 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 0.009501417 -0.003766311 -0.000098764 0.008626043 -0.008326322 0.015746117 -0.008502916 -0.000094172 -0.012643068 -0.006008849 0.001395019 -0.011749572 -0.004001931 0.005093565 0.000234204 0.004323314 -0.003375474 -0.003519712 0.003544493 0.004562984 -0.001989563 -0.001001004 0.007583770 -0.016512148 0.003900125 -0.000658861 -0.000043621 0.000964478 -0.004955066 0.003340056 0.008281654 -0.007274496 0.004372431 0.003353387 -0.001430981 -0.003141892 -0.000237993 0.001270716 0.002407579 -0.006462370 -0.002759271 -0.008457497 -0.001833000 -0.000479827 -0.004028380 -0.006387934 0.003716323 0.008278823 -0.000000499 0.005890678 0.005833284 0.004076566 0.008240235 0.009278968 0.000296153 -0.002597979 -0.002300249 -0.001720722 -0.001049339 -0.001554034 -0.007664715 -0.004452406 -0.006253939 -0.004333034 0.009168591 0.006699672 -0.009488743 0.004302424 0.000919478 0.004663913 -0.000389008 0.000439343 0.003608585 -0.002860854 0.004781948 0.000900575 0.000479834 0.006138935 -0.001015291 0.001889266 0.002149993 -0.000257941 0.001344347 0.002157203 0.000174405 -0.001889689 0.000735592 -0.001422699 -0.000409263 0.001513759 0.002231330 -0.001083498 0.000732464 0.000563711 0.000908728 -0.000725449 0.000054589 -0.001266757 0.002595040 -0.000427729 0.003038320 -0.000616564 0.001351221 0.001612287 0.005211930 0.002234750 -0.001967556 0.001907120 -0.001129095 -0.002029202 0.001805840 -0.000420327 0.002251594 0.000209148 0.001117546 0.001722688 -0.001943375 0.003929064 -0.002428510 -0.003112897 0.002768755 0.000215538 0.004971805 -0.002906414 -0.000884671 -0.005224078 -0.001022909 0.000567141 -0.000071081 -0.002110945 -0.003083607 -0.002723019 0.001232440 -0.004504173 -0.003614994 0.002090327 -0.005523335 -0.004222268 0.004181500 0.000846780 0.001974755 -0.003005678 -0.001635587 -0.002301954 -0.000901424 0.003157660 0.002461174 -0.005706182 0.001917727 -0.000048540 0.016512148 0.004473533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -945.102163749735 -945.102281968445 -0.000118218710 -945.102282746075 -0.000000777630 -945.102293822018 -0.000011075943 -945.102297623084 -0.000003801066 -945.102295824088 0.000001798996 -945.102298692569 -0.000002868481 -945.102298742219 -0.000000049649 -945.102298742455 -0.000000000236 -945.102298742658 -0.000000000203 -945.102298742639 0.000000000019 -945.102298743 11 9.400631929163e+02 -5.558851180927e+03 1.992253723857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264026 IEndB= 264026 NGot= 402653184 MDV= 402486739 LenX= 402486739 LenY= 402405642 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.789636 -13.979484 -9.962576 -9.958811 -9.914306 -9.912298 -9.911050 -9.909722 -9.908128 -9.907131 -9.905687 -9.905433 -9.905144 -9.901880 -9.900675 -9.900610 -9.899984 -9.899222 -9.897487 -9.888721 -9.885767 -9.884710 -9.884351 -0.966166 -0.832614 -0.781313 -0.769899 -0.728205 -0.713080 -0.688961 -0.675412 -0.672001 -0.671195 -0.662198 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0.72381 0.62502 0.86118 0.88471 0.91338 0.07459 0.14041 0.18787 1.17429 0.81423 0.72386 0.62374 0.90247 0.85796 0.89841 0.15332 0.06840 0.17541 1.17431 0.81428 0.72430 0.61264 0.87130 0.87848 0.90327 0.11383 0.12856 0.17635 1.17436 0.81417 0.73235 0.62221 0.86082 0.85175 0.91004 0.04547 0.10807 0.20862 1.17431 0.81417 0.72662 0.61775 0.85505 0.87503 0.92310 0.06428 0.14035 0.21176 1.17426 0.81415 0.71966 0.69847 0.86322 0.88684 0.92452 0.08956 0.16088 0.23451 1.17443 0.81395 0.75673 0.40516 0.89889 0.77678 0.89553 -0.13938 0.12643 -0.21430 1.17439 0.81402 0.75012 0.55603 0.91409 0.79287 0.90578 0.12215 0.24770 0.13545 1.17439 0.81401 0.75036 0.55660 0.91342 0.78635 0.91215 0.08118 0.23197 0.19036 1.17437 0.81395 0.75307 0.42075 0.88092 0.80514 0.90622 -0.13927 0.15007 -0.19099 1.17438 0.81403 0.74901 0.55925 0.91274 0.79044 0.91100 0.10841 0.23018 0.18280 1.17438 0.81399 0.75034 0.56853 0.92100 0.78564 0.90606 0.09436 0.22311 0.14681 1.17437 0.81407 0.74155 0.68397 0.91040 0.79170 0.89933 0.12663 0.10960 0.17954 1.17447 0.81405 0.77858 0.29164 0.76642 0.89388 0.86820 -0.02348 -0.02160 0.07719 1.17432 0.81418 0.74774 0.51868 0.90679 0.88300 0.84782 0.00502 0.21512 0.23361 1.17435 0.81413 0.74998 0.54718 0.92865 0.86079 0.83722 0.09774 0.15905 0.21279 1.17442 0.81412 0.75456 0.53475 0.91422 0.86095 0.82463 0.07398 0.09873 0.17635 1.17443 0.81417 0.75748 0.51298 0.90684 0.86963 0.82343 -0.02736 0.17897 0.18742 1.17439 0.81420 0.75247 0.52672 0.92831 0.85808 0.82543 0.14096 0.09379 0.14234 0.51909 0.26927 0.50976 0.32642 0.51017 0.32521 0.51761 0.27278 0.51398 0.29500 0.51211 0.28245 0.51217 0.28358 0.51398 0.29579 0.51567 0.27153 0.51307 0.29922 0.51622 0.28257 0.51079 0.31797 0.51171 0.26321 0.51570 0.26725 0.51289 0.28395 0.51316 0.28438 0.51630 0.25091 0.51630 0.25184 0.51642 0.25754 0.51332 0.23004 0.51089 0.26820 0.51394 0.26488 0.51732 0.23358 0.51199 0.23879 0.51626 0.26107 0.51601 0.25745 0.51578 0.25685 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 -0.285739 -0.067261 -0.354576 -0.364523 -0.399500 -0.392081 -0.397320 -0.327840 -0.402418 -0.566077 0.505783 -0.412592 -0.410769 0.425778 -0.432246 -0.384218 -0.431156 0.380635 -0.346301 -0.381866 -0.226726 -0.198003 -0.256694 0.211644 0.163828 0.164622 0.209606 0.191025 0.205441 0.204250 0.190234 0.212806 0.187712 0.201213 0.171239 0.225079 0.217051 0.203165 0.202466 0.232794 0.231856 0.226035 0.256643 0.220912 0.221180 0.249101 0.249229 0.222668 0.226545 0.227365 0.00000 3.25600241e-01 -4.42320004e-01 -2.37834070e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8276 -1.1243 -0.0605 1.3973 -124.3049 -136.2958 -135.2497 1.0364 7.2669 7.8484 7.6453 -4.3457 -3.2996 1.0364 7.2669 7.8484 -98.9735 13.6983 -19.3548 -21.1543 -1.4979 -18.3416 -23.0720 -4.3484 -6.2225 -29.1492 -21141.4913 -1864.5492 -618.9512 -318.5597 415.0051 -224.0327 -55.2359 231.4329 -82.3395 -3919.1670 -3924.8855 -390.5769 183.5378 3.4602 -67.1286 0 -945.1022987 3.608E-9 1.074E-5 5.6840706,-3.2309119,-2.4531587,0.7705463,5.4027253,5.835072 C01 [X(C21H27N1O1)] 0.3256002 -0.44232 -0.0237834 @ 0.000019409 -0.000009930 0.000047991 -0.000023210 -0.000019557 -0.000010414 0.000002495 0.000021588 0.000008919 0.000011440 0.000007145 -0.000002695 -0.000012774 0.000007698 -0.000002346 0.000004310 -0.000007165 -0.000011409 0.000014694 0.000003267 0.000011675 -0.000003540 -0.000000339 -0.000008644 0.000006996 0.000015606 0.000003508 -0.000007531 -0.000003625 0.000003948 0.000010794 -0.000013581 -0.000017174 0.000001743 0.000007279 0.000010716 -0.000015827 0.000003477 -0.000001763 -0.000015988 -0.000005142 -0.000023533 0.000006403 0.000003830 0.000012011 0.000017790 -0.000003308 0.000012349 0.000035828 -0.000011516 -0.000017787 -0.000046237 0.000038134 -0.000027394 -0.000006958 -0.000010089 0.000003436 0.000021001 -0.000012443 -0.000017044 0.000006676 -0.000001008 0.000005064 -0.000020352 -0.000008018 0.000000386 0.000008461 0.000007492 0.000007835 0.000003020 -0.000001845 0.000000665 -0.000000367 -0.000002496 0.000001251 -0.000000917 -0.000001181 0.000005169 0.000003519 0.000000971 -0.000000248 0.000004027 -0.000003108 0.000002127 0.000000446 -0.000004169 0.000003300 -0.000001450 0.000000287 0.000005752 0.000000371 0.000003235 0.000003724 -0.000003538 -0.000002112 -0.000002890 -0.000005436 -0.000003434 -0.000003958 0.000002878 -0.000003235 -0.000002769 -0.000000850 -0.000001308 0.000001186 0.000001472 -0.000002068 0.000000985 -0.000003638 -0.000002649 0.000001406 -0.000001538 0.000002946 -0.000000668 -0.000000201 0.000003720 -0.000002340 -0.000003509 0.000000108 -0.000002035 0.000000440 -0.000001206 -0.000001088 0.000001871 0.000000392 0.000001273 0.000001581 -0.000001651 -0.000002663 0.000008319 -0.000005070 0.000000634 -0.000018012 0.000003117 0.000006097 -0.000007352 0.000008919 -0.000000521 -0.000005661 0.000003748 -0.000000236 0.000002099 0.000000551 -0.000000274 0.000004574 -0.000001110 0.000000621 0.000002229 -0.000001147 -0.000002136 282.2307999999998 AuxInfo=1/0/N:23,7,21,22,5,6,9,10,19,20,12,13,15,16,3,4,8,17,11,14,18,2,1/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:50ONCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s10;s11;s11;;s12s14;s13s14;s1s14;s1;s18;s18;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000209335 EM64L-G09RevD.01 12-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:23,7,21,22,5,6,9,10,19,20,12,13,15,16,3,4,8,17,11,14,18,2,1/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:50ONCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s10;s11;s11;;s12s14;s13s14;s1s14;s1;s18;s18;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6699.inp" -scrdir="/scratch/" chk=000209335-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000209335 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| 0.000212 0.000048 0.095995 0.024506 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.392007e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1681.4319665434 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:23,7,21,22,5,6,9,10,19,20,12,13,15,16,3,4,8,17,11,14,18,2,1/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:50ONCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s10;s11;s11;;s12s14;s13s14;s1s14;s1;s18;s18;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.431303 0.000000 9.351294 1.486009 0.000000 10.866451 1.486927 2.450234 0.000000 10.379126 2.500558 1.542783 2.926863 0.000000 11.801923 2.501086 2.930463 1.541855 2.529693 0.000000 11.763462 2.953785 2.543055 2.539139 1.545061 1.545468 0.000000 8.620214 1.484014 2.474601 2.456082 3.838304 3.825381 4.362747 0.000000 7.105756 2.533429 3.114078 3.833451 4.465464 5.008208 5.370963 1.542773 0.000000 6.544272 3.898667 4.550833 4.992027 5.974366 6.325812 6.800666 2.563697 1.554722 0.000000 5.070663 5.085475 5.540715 6.323275 6.881283 7.543243 7.903766 3.920961 2.554717 1.520977 0.000000 4.837539 5.788308 6.387887 6.996057 7.584727 8.116508 8.598833 4.756876 3.384953 2.558153 1.418106 0.000000 4.211489 5.866531 6.004065 7.173442 7.354175 8.364264 8.502634 4.761456 3.411339 2.559741 1.418981 2.431231 0.000000 2.427214 7.611060 7.830514 8.963905 8.990640 10.021093 10.224630 6.648537 5.150251 4.383730 2.863347 2.456385 2.452421 0.000000 3.693008 7.020784 7.474639 8.296052 8.601480 9.343112 9.727973 6.069301 4.616583 3.858970 2.463155 1.411812 2.810881 1.415983 0.000000 2.827186 7.090178 7.154304 8.450249 8.404844 9.564296 9.648374 6.076199 4.640476 3.861890 2.466786 2.817043 1.411154 1.415879 2.437512 0.000000 1.473211 9.047674 9.199927 10.423737 10.287230 11.425727 11.578775 8.140521 6.626769 5.898857 4.378136 3.839657 3.849090 1.515659 2.537515 2.555736 0.000000 1.405170 10.801290 10.676299 12.245930 11.651874 13.146678 13.066841 10.018934 8.502262 7.943844 6.462467 6.158559 5.590158 3.739423 4.923447 4.193016 2.461945 0.000000 2.499102 11.764323 11.761742 13.183143 12.740842 14.101130 14.124205 10.941195 9.413584 8.758509 7.241621 6.716879 6.531687 4.389402 5.364159 5.132285 2.895277 1.417754 0.000000 2.383116 11.331390 11.026248 12.798185 11.937621 13.638969 13.403462 10.631262 9.149290 8.713482 7.302769 7.190679 6.271292 4.801215 6.064793 4.941924 3.733379 1.417890 2.458979 0.000000 3.764021 13.107801 13.045899 14.540227 13.983259 15.426879 15.396837 12.314478 10.785557 10.154716 8.641063 8.130373 7.880477 5.796961 6.772821 6.472164 4.309314 2.443896 1.415124 2.823576 0.000000 3.686321 12.717888 12.386326 14.188905 13.255537 15.002936 14.737737 12.036367 10.551940 10.110921 8.687035 8.518392 7.662942 6.108510 7.331966 6.319199 4.904816 2.444504 2.831441 1.408123 2.440912 0.000000 4.234579 13.555552 13.342422 15.015703 14.231149 15.856243 15.692157 12.824680 11.309595 10.773508 9.292031 8.942091 8.384116 6.537413 7.646680 6.987243 5.146677 2.832718 2.458985 2.453921 1.411472 1.417509 0.000000 8.343335 2.119115 1.104135 3.401069 2.176905 3.927394 3.497505 2.675680 2.720714 4.157494 4.896892 5.744971 5.218993 6.956009 6.708793 6.269803 8.272490 9.646137 10.758352 9.959302 12.019897 11.310315 12.281473 0.000000 9.737687 2.157013 1.124699 2.745765 2.186458 3.358516 2.832288 2.779677 3.590398 4.819047 5.891999 6.913886 6.210715 8.260700 8.019215 7.424910 9.648274 11.062983 12.199166 11.349269 13.474009 12.709913 13.718943 1.794645 0.000000 11.270920 2.163081 2.750485 1.124265 3.353713 2.182480 2.824306 2.771022 4.264484 5.264850 6.673691 7.512089 7.403803 9.396613 8.831253 8.742134 10.880077 12.657457 13.642219 13.158735 14.996276 14.555280 15.429381 3.752261 2.566191 0.000000 11.048892 2.112113 3.396828 1.106590 3.926688 2.184545 3.501083 2.631003 3.986861 4.937005 6.306557 6.841960 7.318607 8.994909 8.190016 8.596089 10.464228 12.437503 13.283499 13.098688 14.665893 14.494100 15.237329 4.216374 3.742502 1.795973 0.000000 10.509440 3.449066 2.176092 3.923335 1.107220 3.499750 2.196331 4.642410 5.127631 6.603639 7.400956 8.176533 7.685036 9.337943 9.098743 8.665579 10.571038 11.730639 12.889411 11.885033 14.077556 13.165762 14.216009 2.510176 2.485182 4.161453 4.968942 0.000000 10.134184 2.770993 2.167680 3.344594 1.107157 2.814954 2.180814 4.118020 4.510090 6.063484 6.832771 7.346638 7.388539 8.764211 8.292661 8.336976 10.002407 11.377988 12.408870 11.707850 13.639535 13.004372 13.924498 2.472853 3.094501 4.044334 4.160798 1.787762 0.000000 11.646692 2.767941 3.343209 2.167452 2.813347 1.107183 2.181344 4.101802 5.067868 6.421918 7.524742 7.915210 8.434634 9.861009 9.089941 9.551838 11.217639 12.967667 13.859741 13.510022 15.177689 14.855631 15.650998 4.156118 4.044668 3.091907 2.481408 3.837228 2.646022 0.000000 12.838265 3.450631 3.928712 2.176691 3.500046 1.107283 2.197124 4.625212 5.929536 7.146261 8.440101 9.013711 9.296539 10.997908 10.281957 10.535469 12.423289 14.194049 15.134080 14.704468 16.471790 16.074995 16.921223 4.971289 4.169275 2.481939 2.521354 4.357556 3.838008 1.788345 0.000000 12.516698 3.950322 3.507610 3.504629 2.194398 2.194813 1.106547 5.400733 6.331301 7.800569 8.843248 9.462523 9.441608 11.054906 10.543857 10.531028 12.364071 13.786874 14.840968 14.089560 16.086421 15.395482 16.355338 4.343697 3.847711 3.839424 4.350112 2.560610 2.505140 2.507143 2.560656 0.000000 12.167208 3.382948 2.831782 2.826021 2.180899 2.181078 1.110127 4.606810 5.735618 7.065961 8.241506 9.077342 8.745518 10.648878 10.236029 9.947213 12.030023 13.479356 14.584154 13.765934 15.855420 15.106175 16.108659 3.837130 2.662886 2.651876 3.838050 2.499760 3.093722 3.094162 2.501234 1.781767 0.000000 9.100242 2.100001 3.401971 2.555499 4.599063 3.991908 4.868274 1.108600 2.164234 2.742093 4.172375 4.816143 5.223707 6.958133 6.203451 6.527853 8.457072 10.501627 11.319276 11.227115 12.717088 12.630065 13.328750 3.714974 3.717708 2.931476 2.242958 5.512117 4.792426 4.180785 4.627041 5.867785 5.146853 0.000000 8.869032 2.166645 2.725764 2.837252 4.190391 4.266859 4.634047 1.123971 2.186446 2.811808 4.214211 5.277835 4.824736 6.975696 6.564648 6.207724 8.473747 10.263691 11.244249 10.803499 12.602873 12.208598 13.053636 2.979352 2.555912 2.689574 3.140044 4.838228 4.712554 4.780594 4.953677 5.729624 4.609744 1.789163 0.000000 7.062301 2.725004 3.428550 4.021771 4.515532 4.992410 5.447827 2.169369 1.106396 2.194047 2.811590 3.177055 3.837214 5.088081 4.352671 4.862076 6.498770 8.430497 9.260739 9.145969 10.630700 10.526206 11.213142 3.009051 4.171435 4.699538 4.069074 5.254692 4.290531 4.807965 5.952027 6.296023 6.007610 2.528573 3.097022 0.000000 6.684476 2.854412 2.868742 4.275312 4.216102 5.304387 5.347250 2.196822 1.106666 2.175449 2.757837 3.741984 3.162721 5.016162 4.759094 4.323366 6.431323 8.058566 9.089941 8.557911 10.418454 9.955790 10.817203 2.152693 3.273646 4.614840 4.672045 4.662862 4.317337 5.426158 6.292853 6.279356 5.657019 3.094384 2.535680 1.776792 0.000000 6.902508 4.189668 4.696296 5.164226 6.211341 6.582664 6.972517 2.770457 2.180559 1.108253 2.166031 3.420200 2.704765 4.884444 4.601089 4.096459 6.372733 8.285320 9.162891 8.965046 10.533456 10.357860 11.082428 4.374231 4.700991 5.198245 5.187843 6.757058 6.485416 6.854374 7.339010 8.027848 7.064443 3.031707 2.553776 3.098678 2.532685 0.000000 7.202556 4.138094 5.084365 5.005667 6.444860 6.378669 7.088592 2.787053 2.179763 1.108185 2.167478 2.717203 3.413687 4.888036 4.106642 4.598805 6.370333 8.580566 9.262774 9.464751 10.674214 10.843370 11.402240 4.865749 5.397392 5.328314 4.705650 7.200864 6.487114 6.414522 7.099602 8.077719 7.391363 2.503097 3.154943 2.527014 3.085217 1.779874 0.000000 5.800955 5.598517 6.413620 6.677225 7.536050 7.765097 8.418583 4.629098 3.446210 2.761321 2.177454 1.097174 3.428398 3.446029 2.174355 3.914188 4.710556 7.076742 7.525763 8.158492 8.928745 9.459477 9.812167 5.908070 7.024077 7.283692 6.375825 8.247524 7.230249 7.475808 8.606076 9.252524 8.964535 4.472221 5.298986 3.024030 4.064213 3.751680 2.522507 0.000000 4.854793 5.741024 5.713571 7.003608 7.116946 8.220074 8.242129 4.635647 3.491130 2.761129 2.176856 3.427515 1.097434 3.442401 3.908295 2.172510 4.726196 6.180545 7.231521 6.672241 8.522183 8.051893 8.892705 4.961764 5.732523 7.081247 7.257367 7.356714 7.306778 8.428156 9.126072 9.214370 8.354651 5.222847 4.459711 4.171857 3.062569 2.496954 3.736353 4.338056 0.000000 4.048669 7.696262 8.230645 8.927991 9.265643 9.905879 10.364378 6.821798 5.411936 4.731034 3.451599 2.174309 3.908450 2.180735 1.097632 3.435064 2.740982 5.087700 5.267969 6.338507 6.630325 7.499117 7.634913 7.490119 8.859892 9.547230 8.743988 9.805568 8.854047 9.548235 10.830319 11.127063 10.949525 6.857074 7.417134 4.977940 5.638438 5.552103 4.809100 2.495681 5.005868 0.000000 2.498662 7.812811 7.710588 9.187063 8.940815 10.278906 10.234535 6.838132 5.451789 4.740553 3.458549 3.911310 2.182329 2.169303 3.426559 1.094335 2.755945 3.728462 4.824135 4.246510 6.057648 5.608215 6.397065 6.781406 7.888836 9.406568 9.417866 9.081930 8.928594 10.322730 11.260543 11.108162 10.469485 7.379643 6.855225 5.757917 4.977254 4.804699 5.551306 5.008432 2.508818 4.336126 0.000000 2.110468 9.768427 9.989566 11.098025 11.152503 12.183311 12.398208 8.749194 7.281719 6.360047 4.861399 4.335380 4.319972 2.175273 3.082820 3.061143 1.111996 2.709204 2.791546 4.027325 4.138227 5.046532 5.101617 9.101713 10.377025 11.502886 11.080168 11.463433 10.915844 12.009970 13.147583 13.226165 12.807347 8.990134 9.014191 7.228213 7.159677 6.738297 6.740657 5.168536 5.146702 3.209117 3.160242 0.000000 2.125957 9.317859 9.525997 10.686589 10.512156 11.603412 11.800497 8.506939 6.983681 6.374571 4.883582 4.072881 4.601084 2.170567 2.675398 3.432282 1.109400 2.773704 2.865640 4.096456 4.222617 5.129383 5.191082 8.605000 10.083381 11.241644 10.684399 10.833379 10.115114 11.291149 12.607065 12.526057 12.341332 8.772518 8.966406 6.681423 6.853156 6.993339 6.754056 4.763686 5.558010 2.453640 3.760955 1.798905 0.000000 2.792818 11.579900 11.714591 12.958549 12.723723 13.909746 14.051234 10.709088 9.190901 8.454108 6.935989 6.247345 6.403944 4.092355 4.856426 5.058353 2.592658 2.195321 1.093886 3.457949 2.172636 3.925190 3.442572 10.757221 12.192523 13.452260 12.969877 12.965089 12.362519 13.630497 14.916858 14.784107 14.544088 10.986263 11.064368 8.983209 8.993842 8.921589 8.839916 6.962145 7.213641 4.601630 4.960064 2.312505 2.363396 0.000000 2.558816 10.740158 10.323477 12.208290 11.215247 13.021910 12.694703 10.091799 8.655449 8.321092 6.998251 7.072921 5.872869 4.794804 6.100429 4.657994 4.028657 2.166926 3.440044 1.094494 3.917823 2.189974 3.455039 9.247912 10.592979 12.522365 12.584666 11.093446 11.041788 12.948369 14.089165 13.375500 13.010382 10.768406 10.207655 8.723812 7.966029 8.507970 9.162035 8.081120 6.133910 6.530967 3.860001 4.467547 4.522076 4.350983 0.000000 4.661284 13.886573 13.901525 15.298961 14.842336 16.195951 16.233005 13.069554 11.540319 10.856593 9.335774 8.711695 8.669816 6.475699 7.322226 7.273679 4.961445 3.433728 2.170862 3.919593 1.096031 3.437005 2.177197 12.894015 14.360010 15.783702 15.366256 14.982172 14.464533 15.908441 17.229135 16.921071 16.720771 13.406531 13.392526 11.339970 11.245047 11.270296 11.294799 9.435029 9.368353 7.045746 6.941948 4.661095 4.741517 2.485699 5.013782 0.000000 4.550016 13.226285 12.783190 14.700949 13.602453 15.471627 15.105492 12.600841 11.150161 10.784583 9.412415 9.349561 8.316286 6.967851 8.226333 7.030981 5.864676 3.434851 3.927234 2.167489 3.436250 1.095807 2.183114 11.696227 13.061847 15.031717 15.074310 13.426123 13.383420 15.358658 16.549426 15.736040 15.437290 13.260311 12.726646 11.166085 10.473183 10.977689 11.579179 10.315867 8.596676 8.456633 6.234179 6.048811 6.131051 5.020995 2.519515 4.346478 0.000000 5.329211 14.628267 14.390122 16.092251 15.252344 16.914478 16.725172 13.912174 12.397867 11.867681 10.386231 10.025416 9.470270 7.625812 8.718023 8.074514 6.219690 3.927684 3.450683 3.445771 2.180359 2.185696 1.094966 13.321936 14.763263 16.506416 16.322650 15.209381 14.936562 16.701504 17.984189 17.370273 17.142443 14.422153 14.136647 12.294911 11.892908 12.168038 12.494261 10.882855 9.959076 8.667114 7.461088 6.127768 6.220144 4.343893 4.363243 2.512955 2.519742 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:23,7,21,22,5,6,9,10,19,20,12,13,15,16,3,4,8,17,11,14,18,2,1/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:50ONCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s2;s8;s9;s10;s11;s11;;s12s14;s13s14;s1s14;s1;s18;s18;s19;s20;s21s22;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s13;s15;s16;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6658732 0.0599533 0.0568309 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= 13364 LenP2D= 41028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 8.03D-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= 257 258 258 258 258 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -944.711337224088 -944.836750506220 -0.125413282132 -945.078638338033 -0.241887831813 -945.077752313166 0.000886024867 -945.101133591192 -0.023381278026 -945.102195246394 -0.001061655202 -945.102247579156 -0.000052332763 -945.102260783847 -0.000013204691 -945.102247841609 0.000012942238 -945.102253094396 -0.000005252787 -945.102251694940 0.000001399456 -945.102253572402 -0.000001877462 -945.102253594426 -0.000000022024 -945.102253594877 -0.000000000451 -945.102253594892 -0.000000000015 -945.102253594904 -0.000000000012 -945.102253595 16 9.400634741924e+02 -5.558851681333e+03 1.992253987003e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264502 IEndB= 264502 NGot= 402653184 MDV= 402486263 LenX= 402486263 LenY= 402405166 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= 402652396 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= 590000000 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= 1.68D-14 1.00D-09 XBig12= 4.65D+02 9.75D+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= 1.34D+02 2.26D+00. 150 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 4.36D-01 7.66D-02. 150 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.33D-04 8.38D-04. 77 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 2.19D-08 1.26D-05. 4 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.88D-12 1.05D-07. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 1.21D-15 2.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 683 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.586 -21.561 202.078 10.704 28.575 173.492 498.509 -42.429 354.992 33.922 88.046 335.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6016.200S 2017-11-12T10:55:22.000+01:00 -18.78963 -13.97946 -9.96257 -9.95881 -9.91431 -9.91229 -9.91105 -9.90972 -9.90812 -9.90712 -9.90568 -9.90543 -9.90514 -9.90188 -9.90067 -9.90062 -9.89999 -9.89921 -9.89749 -9.88872 -9.88577 -9.88471 -9.88435 -0.96617 -0.83261 -0.78132 -0.76989 -0.72820 -0.71308 -0.68896 -0.67541 -0.67200 -0.67120 -0.66220 -0.63039 -0.59648 -0.56105 -0.55252 -0.55074 -0.54621 -0.53053 -0.51815 -0.50907 -0.48321 -0.48114 -0.45115 -0.43667 -0.43263 -0.42767 -0.41507 -0.41049 -0.40343 -0.39915 -0.39205 -0.39128 -0.38675 -0.37466 -0.37180 -0.36893 -0.36392 -0.36156 -0.35044 -0.33940 -0.33536 -0.33150 -0.32243 -0.32200 -0.31259 -0.30862 -0.30071 -0.29651 -0.29478 -0.29117 -0.28389 -0.27807 -0.27420 -0.27352 -0.26499 -0.26085 -0.22534 -0.22317 -0.21078 -0.19157 -0.15666 -0.03872 -0.03594 -0.03330 -0.02380 0.05456 0.07996 0.08399 0.08846 0.09298 0.09689 0.10174 0.10423 0.10520 0.10867 0.11156 0.11826 0.12912 0.13146 0.13465 0.13618 0.14063 0.14202 0.14558 0.15120 0.15814 0.15914 0.16504 0.16597 0.16880 0.17274 0.17667 0.17933 0.18369 0.18909 0.19199 0.19741 0.20367 0.20509 0.20911 0.20984 0.21243 0.21641 0.21833 0.22442 0.22903 0.23771 0.23961 0.24854 0.25273 0.25652 0.25813 0.26778 0.27306 0.27847 0.28231 0.28851 0.29095 0.29892 0.30143 0.30505 0.31430 0.32089 0.32655 0.33510 0.33713 0.34430 0.34876 0.35148 0.35348 0.35825 0.36169 0.36444 0.36843 0.37179 0.37590 0.37938 0.38372 0.38555 0.39483 0.39628 0.40240 0.40342 0.40804 0.41116 0.41119 0.41901 0.42748 0.42903 0.43463 0.43742 0.44299 0.44941 0.45515 0.46072 0.46906 0.47679 0.47905 0.48555 0.48700 0.49138 0.50481 0.51588 0.52032 0.54389 0.55434 0.55835 0.57881 0.59456 0.60151 0.60524 0.62105 0.63098 0.63719 0.64397 0.65465 0.66732 0.69713 0.71299 0.72054 0.73290 0.76157 0.77525 0.79340 0.83418 0.84493 0.84913 0.85999 0.87114 0.87806 0.89302 0.90598 0.91811 0.93342 0.93976 0.95044 0.95945 0.96527 0.96749 0.97883 1.00211 1.00725 1.01073 1.01455 1.02166 1.02995 1.04618 1.04800 1.05749 1.07977 1.10048 1.10292 1.11266 1.12410 1.12966 1.14205 1.15427 1.16144 1.17264 1.17718 1.18270 1.19552 1.20401 1.20963 1.22529 1.28602 1.29033 1.29969 1.31157 1.36607 1.39625 1.41536 1.44010 1.46596 1.49479 1.49570 1.59810 1.81033 22.28014 22.36393 22.48922 22.52504 22.53162 22.55509 22.56319 22.58213 22.59206 22.60247 22.62001 22.63293 22.66188 22.67412 22.67726 22.67818 22.68254 22.68728 22.72778 22.77235 22.79446 31.56617 41.56916 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 -0.285737 -0.067205 -0.354431 -0.364735 -0.399644 -0.391946 -0.397364 -0.327903 -0.402444 -0.566040 0.505759 -0.412581 -0.410829 0.425875 -0.432286 -0.384274 -0.431055 0.380682 -0.346337 -0.381935 -0.226722 -0.197916 -0.256705 0.211598 0.163804 0.164670 0.209661 0.191063 0.205458 0.204210 0.190217 0.212827 0.187714 0.201246 0.171288 0.225079 0.217067 0.203158 0.202449 0.232803 0.231891 0.226040 0.256638 0.220895 0.221146 0.249055 0.249247 0.222678 0.226500 0.227371 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 -0.285737 -0.067205 0.020971 0.009595 -0.003124 0.002480 0.003177 0.044632 0.039702 -0.160433 0.505759 -0.179777 -0.178938 0.425875 -0.206246 -0.127636 0.010986 0.380682 -0.097282 -0.132687 -0.004044 0.028584 -0.029334 0.00000 3.17182088e-01 -4.45116519e-01 6.00835531e-02 3.40585531e+02 -2.15614140e+01 2.02077870e+02 1.07042208e+01 2.85751875e+01 1.73492069e+02 -9.1647 -3.4305 -0.0015 -0.0010 0.0009 1.1076 5.2185 17.2816 20.9892 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 -6.5433 17.0439 20.9360 25.3305 36.7750 56.2976 63.4505 84.9668 99.5776 117.3064 152.3518 168.9556 203.1507 225.6275 235.1699 251.0911 267.0224 300.9302 333.8672 348.6549 384.9656 402.9662 411.4664 415.5341 445.1704 448.5783 466.3931 496.4666 503.6181 545.1925 562.3255 608.5882 614.2489 637.2468 691.9780 720.9127 747.8872 756.7468 757.4552 778.1265 805.0711 808.8071 817.8460 823.1734 843.6407 849.4668 853.5750 858.1984 862.1585 887.8117 909.1834 951.1680 959.6227 959.8699 971.8304 977.1081 981.3018 985.3422 991.8977 1010.6203 1016.0716 1022.7627 1026.6755 1041.5198 1050.8574 1059.7321 1082.9107 1084.2342 1108.1115 1123.1247 1125.3759 1152.0044 1155.0964 1165.2079 1166.8193 1178.3903 1188.7606 1201.7843 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