Gaussian 09 GINC-KIMIK2155 CBGUSER 000155764 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:22,21,13,14,12,20,11,8,9,6,16,19,17,15,10,18,3,7,5,4,2,1/E:(3,4)/CRV:1.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:50OOCCCCCCCC3CCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s3;s6s7;s4;s8;s4;s5;s5;s10s11;s10;s15;s2s16;s17s18;s17;s19;s20;s3;s6;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s1;s20;s21;s21;s21;s2;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28936.inp" -scrdir="/scratch/" chk=000155764.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000155764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 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 1 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 20 21 21 21 22 22 7 43 18 48 4 5 8 23 6 10 12 7 13 14 9 24 25 9 26 11 27 28 29 30 15 16 15 31 32 33 34 35 36 37 38 39 40 41 17 18 42 19 20 19 21 22 44 45 46 47 49 50 1.427 0.972 1.3628 0.9699 1.576 1.5737 1.5379 1.1042 1.5532 1.5482 1.5484 1.555 1.5431 1.556 1.5249 1.0966 1.0987 1.5241 1.0976 1.5259 1.0947 1.0939 1.0976 1.0959 1.4119 1.41 1.5072 1.0967 1.0982 1.0948 1.0881 1.0979 1.0941 1.0971 1.0898 1.0958 1.0962 1.0944 1.4075 1.3962 1.0867 1.3916 1.4645 1.3879 1.4977 1.3431 1.0875 1.0963 1.0951 1.0932 1.0844 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 7 18 4 4 4 5 5 8 3 3 3 6 6 10 3 3 3 7 7 13 4 4 4 9 9 24 1 1 1 5 5 9 3 3 3 11 11 27 6 6 6 7 7 29 4 4 15 8 8 8 15 15 31 4 4 4 33 33 34 5 5 5 36 36 37 5 5 5 39 39 40 10 10 11 10 10 18 15 15 19 2 2 16 17 17 18 17 17 22 19 19 19 45 45 46 20 20 49 1 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 43 48 5 8 23 8 23 23 6 10 12 10 12 12 7 13 14 13 14 14 9 24 25 24 25 25 5 9 26 9 26 26 11 27 28 27 28 28 7 29 30 29 30 30 15 16 16 15 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 11 17 17 18 42 42 19 20 20 16 19 19 18 21 21 22 44 44 45 46 47 46 47 47 49 50 50 108.4521 110.9356 116.88 109.8212 105.0799 114.4777 103.8116 105.4581 107.928 108.8102 114.8039 111.7254 108.8411 104.7825 108.8749 114.1996 109.3323 111.3997 106.9543 105.7878 113.6878 111.1164 109.5524 107.3617 108.5914 106.2256 110.5706 108.8212 106.4666 113.4472 109.1634 108.1082 110.3578 111.0089 112.0448 109.8082 107.6534 105.8158 111.9182 109.2387 110.8111 108.9718 110.8718 104.756 120.9426 120.9994 117.9675 114.9771 107.3927 107.8036 110.596 107.9802 107.8508 112.5687 113.2935 110.8587 107.8035 106.081 105.7542 111.8174 111.1187 113.0334 106.3669 108.1621 105.9496 111.264 111.418 112.0497 107.3023 107.9225 106.6289 122.8138 119.8505 117.2888 121.5138 120.6637 117.8165 121.0149 121.0839 117.8997 119.0377 120.9459 120.0158 119.6187 121.3436 119.0376 126.0007 115.1759 118.8221 110.8292 110.0663 114.2497 109.1545 104.4496 107.8497 120.3697 121.492 118.1383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 43 43 43 48 48 5 5 5 8 8 8 23 23 23 4 4 4 8 8 8 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 10 10 10 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 10 10 10 3 3 3 13 13 13 14 14 14 3 3 3 7 7 7 14 14 14 3 3 3 7 7 7 13 13 13 4 4 4 24 24 24 25 25 25 1 1 1 5 5 5 26 26 26 3 3 3 27 27 27 28 28 28 4 4 16 16 4 4 15 15 8 8 31 31 32 32 10 10 11 11 10 10 42 42 15 15 20 20 15 15 19 19 2 2 16 16 17 17 17 18 18 18 17 17 44 44 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 7 7 7 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 21 21 22 22 22 22 5 9 26 16 19 6 10 12 6 10 12 6 10 12 7 13 14 7 13 14 7 13 14 11 27 28 11 27 28 11 27 28 9 24 25 9 24 25 9 24 25 15 16 15 16 15 16 33 34 35 33 34 35 33 34 35 1 9 26 1 9 26 1 9 26 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 15 31 32 15 31 32 15 31 32 11 17 11 17 18 42 18 42 10 17 10 17 10 17 19 20 19 20 2 19 2 19 18 21 18 21 22 44 22 44 17 21 17 21 45 46 47 45 46 47 49 50 49 50 -74.5496 50.6849 166.9905 162.6323 -17.6536 50.2003 171.6133 -71.3631 -177.23 -55.817 61.2066 -64.2419 57.1712 174.1948 -49.675 75.5232 -166.197 179.8988 -54.903 63.3769 65.4744 -169.3275 -51.0476 64.0103 -57.9741 -176.0405 -162.1892 75.8264 -42.24 -48.7331 -170.7175 71.216 -52.4417 -173.6898 69.2441 -172.0269 66.7251 -50.3411 72.748 -48.5001 -165.5662 26.6615 -156.8695 145.7252 -37.8058 -96.5849 79.8842 -60.0791 62.5659 -178.7235 178.8565 -58.4986 60.2121 59.2164 -178.1386 -59.428 173.3826 50.8097 -69.8133 46.5647 -76.0081 163.3689 -68.5842 168.843 48.22 46.9257 165.6113 -75.4213 170.7779 -70.5364 48.4309 -73.355 45.3306 164.298 51.8916 171.5921 -69.032 -65.8423 53.8582 173.2341 175.3022 -64.9972 54.3787 57.4446 178.2141 -66.8727 -179.2328 -58.4634 56.4498 -64.7739 55.9955 170.9088 -179.7463 59.3295 -55.4628 -56.2111 -177.1353 68.0724 65.0061 -55.9181 -170.7104 -40.0363 -163.5803 80.4449 82.6539 -40.8902 -156.865 -162.5981 73.8579 -42.1169 -4.3457 178.2135 179.0811 1.6402 -177.9696 1.1166 -1.3984 177.6878 10.6086 -171.8889 132.4338 -50.0638 -109.7755 67.727 -0.9931 178.5467 -178.5731 0.9668 -179.818 0.4652 1.0708 -178.646 0.0287 -179.9017 -179.5254 0.5443 -91.0823 88.5067 88.4715 -91.9395 -179.4716 0.4604 0.2397 -179.8283 134.7217 -104.4332 17.0639 -45.209 75.636 -162.8669 179.7875 -0.187 0.212 -179.7625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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= 17766 NPrTT= 88956 LenC2= 15915 LenP2D= 50642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.89D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00223 0.00261 0.00265 0.00470 0.00567 0.00613 0.00668 0.00855 0.00975 0.01243 0.01296 0.01537 0.01683 0.01821 0.01891 0.01963 0.02033 0.02059 0.02113 0.02141 0.02239 0.02400 0.02853 0.02959 0.03180 0.03314 0.03760 0.04115 0.04357 0.04478 0.04589 0.04780 0.04890 0.05006 0.05168 0.05241 0.05250 0.05326 0.05436 0.05517 0.05574 0.05652 0.05668 0.05859 0.06313 0.06553 0.06704 0.07084 0.07231 0.07346 0.08005 0.08128 0.08225 0.08454 0.08804 0.09748 0.10228 0.11616 0.12102 0.13611 0.14142 0.14947 0.15196 0.15948 0.15977 0.15992 0.15998 0.16000 0.16000 0.16000 0.16000 0.16004 0.16009 0.16033 0.16049 0.16091 0.16109 0.16230 0.16360 0.16478 0.17391 0.18688 0.20287 0.21440 0.22269 0.22953 0.23922 0.24566 0.24960 0.25178 0.25387 0.25921 0.26625 0.27082 0.27294 0.27602 0.27835 0.28292 0.28725 0.29305 0.29485 0.30003 0.31109 0.32516 0.33258 0.33796 0.33846 0.33886 0.33927 0.33965 0.33996 0.34036 0.34068 0.34114 0.34123 0.34156 0.34201 0.34267 0.34287 0.34316 0.34332 0.34340 0.34471 0.34735 0.34875 0.35054 0.35264 0.35456 0.35498 0.35655 0.36329 0.36476 0.38051 0.41052 0.42662 0.44406 0.46584 0.48009 0.49063 0.51582 0.53111 0.53477 0.57324 RFO step: Lambda=-2.56862821D-07. 1 2 0.00076794 0.00000036 0.00000067 0.00000061 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 A95 A96 A97 A98 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 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 2.79615 1.87341 2.66912 1.86885 2.97802 2.98118 2.91512 2.10854 2.95265 2.93671 2.95227 2.96000 2.93760 2.94158 2.91797 2.09003 2.09593 2.90492 2.09303 2.91524 2.09032 2.08773 2.09059 2.09724 2.69332 2.67178 2.88876 2.09422 2.09786 2.08582 2.08216 2.08867 2.08636 2.08986 2.08611 2.09173 2.08750 2.08797 2.71757 2.65222 2.06520 2.70196 2.81358 2.68487 2.87475 2.57325 2.07823 2.09743 2.09553 2.07908 2.07083 2.07074 1.88722 1.93316 2.05149 1.91255 1.81863 1.98863 1.81564 1.85490 1.88151 1.88870 2.00758 1.93347 1.90216 1.85069 1.87980 2.00132 1.90469 1.93258 1.86810 1.87300 1.96945 1.92816 1.90021 1.89535 1.90470 1.86285 1.95590 1.93687 1.79576 1.97954 1.88474 1.90033 1.93128 1.92291 1.93538 1.91980 1.89479 1.85817 1.94953 1.91718 1.92499 1.89345 1.91796 1.85825 2.13913 2.07349 2.06976 1.99906 1.89879 1.90439 1.92297 1.89315 1.83861 1.95418 1.96562 1.90474 1.88635 1.86858 1.88051 1.93321 1.91775 1.98180 1.86902 1.87353 1.88428 1.94303 1.90596 1.95568 1.88665 1.88592 1.88444 2.11550 2.09345 2.07271 2.11484 2.12253 2.04581 2.11210 2.05816 2.11292 2.02109 2.13385 2.12824 2.04701 2.16873 2.06627 2.21546 2.02443 2.04266 1.94135 1.96531 1.94238 1.87890 1.86456 1.86640 2.11189 2.13451 2.03636 -1.29214 0.94065 2.97066 3.09132 -0.05515 0.90485 2.99686 -1.22103 -3.07167 -0.97966 1.08564 -1.09275 0.99926 3.06455 -0.89176 1.26794 -2.91395 3.11950 -1.00398 1.09731 1.10749 -3.01599 -0.91470 1.13977 -0.98708 -3.03974 -2.80434 1.35199 -0.70066 -0.81553 -2.94239 1.28814 -0.92036 -3.04578 1.19709 -2.98382 1.17394 -0.86638 1.26959 -0.85583 -2.89615 0.46651 -2.71868 2.52560 -0.65958 -1.69621 1.40179 -0.96454 1.16556 -3.03008 -3.07920 -0.94911 1.13844 1.12193 -3.03116 -0.94361 3.11189 0.90197 -1.20564 0.91099 -1.29892 2.87665 -1.12519 2.94808 0.84046 0.82272 2.88422 -1.28682 2.95401 -1.26768 0.84447 -1.29601 0.76549 2.87764 0.78940 2.87126 -1.32491 -1.24027 0.84160 2.92860 2.96774 -1.23358 0.85342 1.00545 3.10731 -1.13290 -3.13389 -1.03203 1.01094 -1.10944 0.99241 3.03539 3.06579 0.95010 -1.07503 -0.99749 -3.11318 1.14487 1.10130 -1.01438 -3.03951 -0.71329 -2.87351 1.41231 1.41539 -0.74483 -2.74220 -2.84098 1.28199 -0.71538 -0.07439 3.12714 3.11070 0.02905 -3.10097 0.04115 -0.00121 3.14090 0.18744 -3.01339 2.33468 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-0.00001 -0.00003 0.00004 -0.00013 -0.00016 0.00029 -0.00002 0.00006 -0.00003 0.00006 0.00019 -0.00025 0.00023 -0.00023 -0.00001 0.00000 -0.00018 0.00013 0.00005 -0.00019 0.00018 -0.00003 -0.00009 0.00011 0.00082 0.00094 0.00081 0.00042 0.00024 0.00016 0.00021 0.00034 0.00031 0.00036 0.00049 0.00030 0.00035 0.00047 -0.00004 0.00008 0.00003 -0.00015 -0.00002 -0.00007 -0.00013 0.00000 -0.00005 0.00002 -0.00002 -0.00018 0.00000 -0.00003 -0.00020 -0.00002 -0.00005 -0.00022 -0.00002 0.00013 0.00008 -0.00015 0.00000 -0.00006 -0.00014 0.00001 -0.00004 -0.00031 -0.00026 -0.00020 -0.00015 -0.00034 -0.00029 0.00106 0.00115 0.00092 0.00114 0.00123 0.00099 0.00120 0.00129 0.00106 -0.00021 -0.00020 -0.00035 -0.00016 -0.00016 -0.00030 -0.00024 -0.00024 -0.00038 0.00020 0.00015 0.00020 0.00029 0.00024 0.00028 0.00029 0.00024 0.00028 -0.00010 -0.00025 -0.00016 -0.00012 -0.00027 -0.00018 -0.00026 -0.00041 -0.00032 -0.00033 -0.00036 -0.00050 -0.00040 -0.00044 -0.00058 -0.00050 -0.00054 -0.00068 0.00032 0.00041 0.00058 0.00041 0.00050 0.00066 0.00059 0.00068 0.00084 -0.00047 -0.00056 -0.00065 -0.00030 -0.00039 -0.00048 -0.00046 -0.00055 -0.00064 -0.00015 -0.00024 -0.00020 -0.00029 0.00027 -0.00015 0.00032 -0.00010 0.00056 0.00066 0.00067 0.00077 0.00076 0.00086 0.00015 0.00053 0.00005 0.00043 -0.00038 -0.00019 0.00002 0.00021 -0.00002 -0.00019 -0.00041 -0.00058 0.00112 0.00061 0.00150 0.00099 0.00023 0.00040 0.00003 0.00020 -0.00127 -0.00133 -0.00112 -0.00145 -0.00150 -0.00130 -0.00027 0.00006 0.00025 0.00058 2.79619 1.87340 2.66893 1.86882 2.97805 2.98132 2.91515 2.10858 2.95259 2.93678 2.95225 2.95985 2.93758 2.94155 2.91792 2.09005 2.09594 2.90490 2.09303 2.91529 2.09032 2.08775 2.09064 2.09730 2.69335 2.67174 2.88869 2.09423 2.09786 2.08582 2.08223 2.08869 2.08635 2.08990 2.08611 2.09176 2.08751 2.08797 2.71738 2.65228 2.06522 2.70212 2.81346 2.68489 2.87475 2.57329 2.07830 2.09754 2.09559 2.07909 2.07082 2.07074 1.88715 1.93319 2.05134 1.91261 1.81866 1.98878 1.81558 1.85485 1.88156 1.88879 2.00753 1.93344 1.90202 1.85076 1.87986 2.00117 1.90468 1.93271 1.86802 1.87304 1.96948 1.92816 1.90034 1.89521 1.90469 1.86283 1.95596 1.93675 1.79559 1.97967 1.88481 1.90034 1.93124 1.92309 1.93549 1.91976 1.89459 1.85815 1.94967 1.91706 1.92512 1.89341 1.91795 1.85813 2.13913 2.07354 2.06972 1.99898 1.89888 1.90431 1.92302 1.89310 1.83868 1.95437 1.96558 1.90480 1.88632 1.86857 1.88031 1.93317 1.91786 1.98183 1.86895 1.87355 1.88424 1.94301 1.90598 1.95575 1.88653 1.88595 1.88447 2.11555 2.09361 2.07252 2.11484 2.12250 2.04585 2.11196 2.05800 2.11320 2.02106 2.13391 2.12821 2.04707 2.16893 2.06603 2.21569 2.02420 2.04265 1.94135 1.96513 1.94252 1.87896 1.86437 1.86658 2.11186 2.13442 2.03647 -1.29133 0.94159 2.97147 3.09174 -0.05491 0.90501 2.99708 -1.22069 -3.07136 -0.97929 1.08612 -1.09246 0.99961 3.06502 -0.89180 1.26802 -2.91392 3.11936 -1.00400 1.09724 1.10736 -3.01599 -0.91475 1.13979 -0.98710 -3.03992 -2.80433 1.35196 -0.70086 -0.81555 -2.94244 1.28792 -0.92038 -3.04565 1.19717 -2.98398 1.17393 -0.86643 1.26945 -0.85582 -2.89619 0.46620 -2.71894 2.52540 -0.65974 -1.69656 1.40149 -0.96348 1.16671 -3.02916 -3.07807 -0.94788 1.13944 1.12313 -3.02987 -0.94255 3.11168 0.90177 -1.20599 0.91083 -1.29908 2.87635 -1.12544 2.94784 0.84008 0.82293 2.88437 -1.28662 2.95430 -1.26744 0.84476 -1.29572 0.76572 2.87792 0.78930 2.87102 -1.32507 -1.24038 0.84133 2.92843 2.96748 -1.23399 0.85311 1.00513 3.10695 -1.13340 -3.13429 -1.03247 1.01037 -1.10995 0.99187 3.03471 3.06611 0.95052 -1.07445 -0.99708 -3.11268 1.14554 1.10189 -1.01370 -3.03868 -0.71377 -2.87407 1.41165 1.41508 -0.74522 -2.74268 -2.84144 1.28144 -0.71602 -0.07454 3.12690 3.11050 0.02876 -3.10069 0.04100 -0.00089 3.14080 0.18800 -3.01273 2.33535 -0.86538 -1.94353 1.13892 -0.05053 3.09717 -3.13375 0.01396 3.13020 -0.00635 -0.01149 3.13514 0.04239 -3.04650 -3.10550 0.08879 -2.35388 0.74737 0.79383 -2.38811 3.13269 -0.05840 -0.01428 3.07782 2.32780 -1.84462 0.25104 -0.76056 1.35020 -2.83732 3.13110 0.02219 0.03023 -3.07868 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000022 0.004317 0.000768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.997064e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 20 21 21 21 22 22 7 43 18 48 4 5 8 23 6 10 12 7 13 14 9 24 25 9 26 11 27 28 29 30 15 16 15 31 32 33 34 35 36 37 38 39 40 41 17 18 42 19 20 19 21 22 44 45 46 47 49 50 1.4797 0.9914 1.4124 0.989 1.5759 1.5776 1.5426 1.1158 1.5625 1.554 1.5623 1.5664 1.5545 1.5566 1.5441 1.106 1.1091 1.5372 1.1076 1.5427 1.1061 1.1048 1.1063 1.1098 1.4252 1.4138 1.5287 1.1082 1.1101 1.1038 1.1018 1.1053 1.1041 1.1059 1.1039 1.1069 1.1047 1.1049 1.4381 1.4035 1.0929 1.4298 1.4889 1.4208 1.5213 1.3617 1.0998 1.1099 1.1089 1.1002 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 7 18 4 4 4 5 5 8 3 3 3 6 6 10 3 3 3 7 7 13 4 4 4 9 9 24 1 1 1 5 5 9 3 3 3 11 11 27 6 6 6 7 7 29 4 4 15 8 8 8 15 15 31 4 4 4 33 33 34 5 5 5 36 36 37 5 5 5 39 39 40 10 10 11 10 10 18 15 15 19 2 2 16 17 17 18 17 17 22 19 19 19 45 45 46 20 20 49 1 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 43 48 5 8 23 8 23 23 6 10 12 10 12 12 7 13 14 13 14 14 9 24 25 24 25 25 5 9 26 9 26 26 11 27 28 27 28 28 7 29 30 29 30 30 15 16 16 15 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 11 17 17 18 42 42 19 20 20 16 19 19 18 21 21 22 44 44 45 46 47 46 47 47 49 50 50 108.1298 110.7617 117.542 109.5808 104.2 113.9398 104.0288 106.2778 107.8025 108.2143 115.0259 110.7795 108.9858 106.037 107.7044 114.6671 109.131 110.7285 107.0345 107.3148 112.841 110.4756 108.8742 108.5954 109.1314 106.7333 112.0646 110.9747 102.8896 113.4194 107.9877 108.8807 110.6541 110.1747 110.8889 109.9965 108.5634 106.4651 111.7 109.8464 110.2936 108.4864 109.8911 106.4697 122.5633 118.8025 118.5884 114.5376 108.7927 109.1136 110.1779 108.4696 105.3443 111.9663 112.6215 109.1334 108.0796 107.0619 107.7452 110.7647 109.8788 113.549 107.0872 107.3455 107.9615 111.3276 109.2035 112.0521 108.0974 108.0555 107.9705 121.2094 119.9458 118.7578 121.1716 121.6121 117.2164 121.0141 117.9238 121.0612 115.7996 122.2605 121.9392 117.2851 124.2592 118.3888 126.9365 115.9911 117.0358 111.2312 112.6038 111.2904 107.6533 106.8312 106.9369 121.0026 122.2983 116.6747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 43 43 43 48 48 5 5 5 8 8 8 23 23 23 4 4 4 8 8 8 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 10 10 10 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 10 10 10 3 3 3 13 13 13 14 14 14 3 3 3 7 7 7 14 14 14 3 3 3 7 7 7 13 13 13 4 4 4 24 24 24 25 25 25 1 1 1 5 5 5 26 26 26 3 3 3 27 27 27 28 28 28 4 4 16 16 4 4 15 15 8 8 31 31 32 32 10 10 11 11 10 10 42 42 15 15 20 20 15 15 19 19 2 2 16 16 17 17 17 18 18 18 17 17 44 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 7 7 7 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 21 21 22 22 22 5 9 26 16 19 6 10 12 6 10 12 6 10 12 7 13 14 7 13 14 7 13 14 11 27 28 11 27 28 11 27 28 9 24 25 9 24 25 9 24 25 15 16 15 16 15 16 33 34 35 33 34 35 33 34 35 1 9 26 1 9 26 1 9 26 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 7 29 30 7 29 30 7 29 30 6 29 30 6 29 30 6 29 30 15 31 32 15 31 32 15 31 32 11 17 11 17 18 42 18 42 10 17 10 17 10 17 19 20 19 20 2 19 2 19 18 21 18 21 22 44 22 44 17 21 17 21 45 46 47 45 46 47 49 50 49 -74.0344 53.8951 170.2064 177.1196 -3.1598 51.8442 171.7077 -69.9598 -175.9937 -56.1302 62.2023 -62.6102 57.2533 175.5858 -51.0941 72.6476 -166.9572 178.7345 -57.5238 62.8713 63.4548 -172.8035 -52.4084 65.3041 -56.5557 -174.1641 -160.6768 77.4634 -40.145 -46.7267 -168.5865 73.8051 -52.7325 -174.5105 68.5882 -170.9604 67.2616 -49.6397 72.7423 -49.0357 -165.937 26.7291 -155.7686 144.7064 -37.7914 -97.1859 80.3164 -55.264 66.7816 -173.6106 -176.4254 -54.3798 65.228 64.2819 -173.6725 -54.0646 178.298 51.6793 -69.0782 52.1961 -74.4226 164.8199 -64.4687 168.9126 48.1551 47.1386 165.2537 -73.7292 169.2525 -72.6324 48.3847 -74.2559 43.8592 164.8764 45.2292 164.5114 -75.912 -71.0621 48.22 167.7967 170.0388 -70.679 48.8976 57.6083 178.0358 -64.9103 -179.5586 -59.131 57.9228 -63.5665 56.861 173.9149 175.6568 54.437 -61.5946 -57.1522 -178.372 65.5964 63.1001 -58.1197 -174.1513 -40.8687 -164.64 80.9192 81.0957 -42.6756 -157.1164 -162.7764 73.4524 -40.9885 -4.2624 179.1718 178.2302 1.6644 -177.6723 2.3575 -0.0696 179.9602 10.7396 -172.6547 133.7675 -49.6268 -111.3995 65.2062 -2.9039 177.4247 -179.5535 0.7751 179.3686 -0.353 -0.6599 179.6185 2.4301 -174.5407 -177.9089 5.1203 -134.9317 42.7861 45.397 -136.8852 179.4763 -3.3694 -0.8201 176.3341 133.446 -105.613 14.4475 -43.4938 77.4472 -162.4923 179.4145 1.2682 1.7176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 AuxInfo=1/0/N:22,21,13,14,12,20,11,8,9,6,16,19,17,15,10,18,3,7,5,4,2,1/E:(3,4)/CRV:1.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:50OOCCCCCCCC3CCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s3;s6s7;s4;s8;s4;s5;s5;s10s11;s10;s15;s2s16;s17s18;s17;s19;s20;s3;s6;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s1;s20;s21;s21;s21;s2;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.881714 0.000000 3.812741 6.170677 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4.947782 6.469008 5.851279 0.000000 4.646395 4.566083 3.511479 2.207613 4.066892 1.105996 3.494321 4.739076 2.167191 2.876511 5.125197 2.699792 4.696261 5.453670 4.284290 2.743084 5.251211 4.072688 5.191259 6.659403 6.565590 7.662022 3.736176 0.000000 4.147813 4.892722 2.824497 2.189218 3.446113 1.109120 2.817107 4.202693 2.176472 2.711322 4.483111 3.492023 4.600104 4.482433 3.837017 2.958896 4.831430 4.161326 4.998260 6.089586 6.405872 6.931530 2.528512 1.777566 0.000000 2.036493 7.439930 2.817961 3.434425 2.179851 2.807144 1.107585 4.237912 2.166032 4.530686 5.109007 4.559416 3.496367 2.612162 5.244337 5.318332 6.484657 6.532218 7.080701 7.417406 8.536634 8.250543 2.526631 3.797501 2.619438 0.000000 5.458471 6.764653 2.186371 2.756238 3.013708 4.215999 4.378703 1.106150 4.656805 3.235896 2.184150 2.728314 3.011540 3.724699 3.016429 4.567538 4.288299 5.460848 5.384579 4.811688 6.754016 6.076299 3.067391 4.897171 4.751157 4.892682 0.000000 5.197951 7.578465 2.194428 3.520465 2.740126 4.722367 4.209338 1.104779 4.996299 3.966297 2.164615 4.103222 3.235894 2.657385 3.494255 5.379097 4.702296 6.210683 5.969822 4.938621 7.309551 5.973069 2.579756 5.649337 4.938379 4.428105 1.771113 0.000000 2.677418 6.898451 3.949355 3.540215 3.533352 2.183599 2.159950 5.457906 1.106294 4.738351 6.290637 4.147000 4.191143 4.660930 5.939557 5.018961 7.113180 6.347403 7.316262 8.359585 8.743526 9.306706 4.061611 2.495217 2.490321 2.466584 5.753079 6.008926 0.000000 2.757093 6.954052 3.367945 2.883550 2.890296 2.191965 2.180734 4.647699 1.109810 4.342112 5.700139 2.884991 2.954367 4.326183 5.495113 4.851375 6.791814 6.254172 7.137596 7.999953 8.615926 9.123389 3.960536 2.495933 3.099428 3.087217 4.629575 5.251598 1.775313 0.000000 7.266459 6.241243 3.475208 3.922401 4.768860 5.386493 6.002861 2.170138 6.276040 3.367743 1.108215 4.346523 5.250219 5.077543 2.175701 4.542035 2.783350 4.846196 4.160499 2.671927 5.252965 3.860602 3.693974 6.008649 5.531890 6.142363 2.401393 2.576904 7.276748 6.527293 0.000000 6.548590 6.186133 2.951260 3.725386 4.226169 4.877683 5.258513 2.175735 5.735972 3.223318 1.110139 4.724057 5.181589 4.257631 2.155106 4.416133 2.863760 4.796737 4.203481 2.878082 5.377358 3.725086 2.631188 5.673874 4.704282 5.101185 3.067329 2.374183 6.613501 6.264506 1.763989 0.000000 5.670604 5.744882 2.898319 2.224648 3.727552 3.523825 4.563108 2.793412 4.139243 2.780854 3.418095 1.103769 3.505239 5.002203 3.277200 3.663512 4.435160 4.689453 5.045273 5.405763 6.415165 6.741563 3.863746 3.756113 4.368249 5.258721 2.084683 3.740605 5.165564 3.827456 3.705258 4.458040 0.000000 4.409163 6.317994 2.994220 2.231357 3.178758 2.772918 3.528262 3.633378 2.837961 3.481223 4.610604 1.101833 2.783693 4.689254 4.429859 4.165709 5.698334 5.458379 6.147170 6.825390 7.587147 8.098576 3.967029 2.944212 3.839270 4.425416 3.168420 4.437230 3.789931 2.209712 5.161062 5.477483 1.785270 0.000000 5.763799 4.729522 3.578745 2.189585 4.382849 2.810571 4.632401 4.069751 3.651232 2.651647 4.463187 1.105277 4.387361 5.852931 3.739091 2.857036 4.709948 4.008027 4.833283 5.994409 6.169643 7.238023 4.320967 2.519233 3.730233 5.272364 3.678814 5.104165 4.444262 3.333944 4.957197 5.398760 1.776466 1.782702 0.000000 4.018344 8.425905 2.808921 3.636823 2.202811 4.517329 3.526351 2.746126 4.133154 4.835067 4.266315 3.413848 1.104053 2.871571 5.065020 6.076423 6.455697 7.243086 7.445431 7.072527 8.897518 8.280654 3.782221 5.280120 5.213435 4.350910 2.350460 2.722206 5.160964 3.837568 4.642131 4.861185 3.212521 3.031865 4.489804 0.000000 2.736732 9.355526 3.566966 4.427845 2.192867 4.749087 2.914305 4.071889 3.807451 5.849911 5.599048 4.412980 1.105906 2.606092 6.303819 6.982716 7.737182 8.268783 8.639614 8.448352 10.141347 9.581184 4.306608 5.550696 5.375748 3.795721 3.977653 3.917317 4.599848 3.517212 6.161404 6.000371 4.579976 3.740443 5.420425 1.777491 0.000000 3.134083 8.028573 3.051210 3.275566 2.237497 3.633641 2.775498 3.710876 2.902625 4.755686 5.120517 2.854255 1.103920 3.490284 5.459526 5.722440 6.871118 7.047306 7.582519 7.792488 9.077987 9.019505 4.016507 4.209901 4.521678 3.840703 3.376135 4.044363 3.834709 2.281153 5.695113 5.776276 3.174511 2.011725 3.764890 1.778847 1.787351 0.000000 3.528064 8.327030 2.692875 4.146772 2.213958 4.441025 2.854958 3.271415 4.203165 4.937977 4.146708 5.245803 3.485006 1.106897 4.967537 6.129011 6.174145 7.129824 7.191591 6.635040 8.584929 7.393595 2.304654 5.546920 4.272928 2.514225 4.138347 2.843978 4.854777 4.849135 4.997649 3.832040 5.465623 5.293515 6.203988 3.816231 3.689211 4.388953 0.000000 2.527749 9.460953 3.499322 4.816106 2.185067 4.931580 2.628336 4.167382 4.138652 5.983344 5.416992 5.548609 2.818358 1.104657 6.238487 7.152401 7.572801 8.322474 8.549340 8.130218 10.009586 9.010389 3.572020 5.973030 5.041996 2.736992 4.690675 3.707892 4.719224 4.508211 6.172649 5.344060 5.816374 5.233316 6.558937 3.382343 2.489043 3.742814 1.790288 0.000000 3.926262 9.057877 2.952895 4.474410 2.221568 5.141740 3.492306 2.931825 4.782534 5.403515 4.178369 5.106373 2.679149 1.104905 5.307125 6.743974 6.597360 7.779011 7.757991 6.935588 9.164878 7.856859 3.190018 6.188661 5.323278 3.694143 3.438539 2.165820 5.630102 5.057783 4.733214 4.136255 5.046913 5.011905 6.188074 2.621015 2.741673 3.767590 1.790016 1.787239 0.000000 6.477001 2.535859 4.213556 2.769558 5.332026 2.621065 5.146843 4.990129 4.083645 2.193881 4.761787 3.253162 6.040588 6.588664 3.447281 1.092858 3.911526 2.137082 3.433702 5.399679 4.663846 6.308728 4.280456 2.055532 2.751831 5.262352 5.157103 6.033155 4.473528 4.421553 5.496060 5.332102 3.959598 4.030487 2.697485 6.331614 7.040054 5.665711 6.495719 7.333865 7.158109 0.000000 0.991364 9.116667 4.181706 4.588146 2.809008 4.075776 2.021162 5.348478 2.611944 6.101420 6.680126 4.823231 2.701353 3.509661 6.955311 6.896842 8.349969 8.275389 8.960514 9.329208 10.475599 10.383346 4.617868 4.729512 4.592534 2.863603 5.474243 5.466173 2.868641 2.460511 7.500188 6.999743 5.478871 4.054664 5.565232 3.790993 2.399542 2.631906 4.230572 3.071781 4.277605 6.632380 0.000000 9.007628 5.837761 5.151138 5.276889 6.594826 6.600111 7.646259 4.104483 7.756916 4.174749 2.655947 5.772889 7.220745 6.884495 2.782136 4.884990 2.204847 4.579887 3.403118 1.099752 3.961964 2.103593 5.101762 7.049515 6.551560 7.625009 4.374280 4.523758 8.658083 8.105910 2.052055 2.791365 5.197790 6.748663 6.083725 6.669995 8.162869 7.587262 6.594520 7.988496 6.617339 5.966414 9.311291 0.000000 10.666479 2.691555 7.293968 6.365941 8.832930 7.012356 9.203833 7.111940 8.542263 4.865028 5.899397 6.698558 9.543969 9.696698 4.582033 4.090029 3.404529 2.740377 2.183806 3.965006 1.109914 4.176976 7.178760 6.761155 6.872870 9.147401 7.256079 8.019012 9.084676 8.888084 5.947511 6.258157 6.626861 7.772984 6.204712 9.364334 10.629051 9.422594 9.373980 10.701795 9.887120 4.756592 10.909187 4.742993 0.000000 10.488925 3.113560 7.189130 6.496232 8.721738 7.011496 9.017624 7.096700 8.534749 4.962783 5.769076 7.214482 9.680545 9.376332 4.540986 4.309798 3.266687 2.989000 2.200148 3.633076 1.108908 3.394503 6.805376 6.933241 6.602217 8.749780 7.503364 7.884329 9.003755 9.085407 5.974211 5.810146 7.241212 8.282095 6.899254 9.577491 10.711190 9.712757 8.862288 10.365605 9.626159 5.050494 10.887805 4.652406 1.791111 0.000000 10.680286 3.966211 7.042125 6.472533 8.619486 7.346075 9.204676 6.585669 8.827917 4.936708 5.165501 6.967547 9.394302 9.238385 4.160560 4.623331 2.744119 3.434750 2.177169 2.636218 1.100201 2.552110 6.837989 7.358431 7.131234 9.076025 6.838539 7.326593 9.479624 9.246338 5.048292 5.333462 6.724232 8.068741 6.739824 9.093056 10.444608 9.470337 8.833944 10.298455 9.290741 5.542433 10.999585 3.427914 1.774688 1.775091 0.000000 9.783687 0.988955 6.927516 5.778029 8.342294 5.981285 8.370861 7.183651 7.505676 4.436554 6.223239 6.235327 9.150816 9.338912 4.717301 3.228151 3.948961 1.990810 2.537177 5.008706 2.397108 5.338715 6.743102 5.540241 5.755261 8.264795 7.408826 8.168824 7.843697 7.916030 6.603376 6.576326 6.501443 7.212857 5.606952 9.205894 10.204393 8.914334 9.005009 10.233308 9.747337 3.508805 10.042920 5.888984 2.036273 2.461419 3.470411 0.000000 10.674454 6.609883 6.976447 7.147589 8.408719 8.227856 9.297136 6.131084 9.465385 5.882798 4.618720 7.906449 9.277558 8.475294 4.568138 6.294652 3.534305 5.608672 4.229333 2.142968 4.080522 1.095838 6.600100 8.665931 7.897771 9.029258 6.624979 6.396529 10.232236 9.997916 4.274744 4.241605 7.481096 8.910692 8.136702 8.822578 10.165824 9.720305 7.923901 9.543703 8.276557 7.369284 11.130614 2.426542 5.026299 4.290040 3.289647 6.352983 0.000000 10.126173 5.178952 6.596956 6.509683 8.088976 7.321275 8.693684 6.142951 8.675994 5.106562 4.637364 7.433847 9.125564 8.326734 4.068741 5.195874 2.854245 4.344689 3.069792 2.156291 2.837723 1.095791 6.078881 7.643801 6.846905 8.329406 6.739421 6.611576 9.301606 9.307687 4.686229 4.277622 7.251762 8.470529 7.516582 8.872183 10.059284 9.457449 7.692767 9.361474 8.372527 6.193180 10.630284 3.101123 3.911732 2.714782 2.442610 4.872630 1.865412 0.000000 0.5526406 0.1695983 0.1428507 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= 266 266 267 267 267 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 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= 17766 NPrTT= 88956 LenC2= 15851 LenP2D= 50273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.15D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 267 267 267 267 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -927.585619919637 -927.746352209411 -0.160732289774 -928.070323726425 -0.323971517014 -928.076009195744 -0.005685469319 -928.086439445959 -0.010430250215 -928.087615803155 -0.001176357196 -928.087649988399 -0.000034185244 -928.087657089425 -0.000007101026 -928.087457519476 0.000199569949 -928.087457499208 0.000000020267 -928.087458151431 -0.000000652223 -928.087458581143 -0.000000429712 -928.087458607279 -0.000000026136 -928.087458608012 -0.000000000733 -928.087458608223 -0.000000000211 -928.087458608233 -0.000000000010 -928.087458608233 0.000000000000 -928.087458608 17 9.244439528028e+02 -6.014994448006e+03 2.234948536499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741511625. IVT= 252146 IEndB= 252146 NGot= 2818572288 MDV= 2087687492 LenX= 2087687492 LenY= 2087610875 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.64762349e-01 -4.31236819e-01 -3.70077193e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 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 1 -0.026916110 -0.005159364 0.020879908 -0.000740699 0.035281527 -0.000101918 -0.002437232 -0.000202841 -0.003626219 0.001566926 0.001821671 0.000198995 0.002640582 -0.010599996 0.000863612 0.004546493 0.001739233 -0.000495401 0.014769831 0.002724462 -0.010691954 -0.003199653 0.004006097 -0.000025740 0.004939297 0.001818321 0.002756211 -0.002950743 0.001548168 0.001639094 -0.006739601 -0.000918625 -0.001048421 -0.000511394 0.001270974 -0.004111195 -0.003394196 0.002699725 0.000020959 0.002644210 0.001697544 0.000399957 -0.005061336 -0.005456045 -0.001335033 -0.009507734 0.005962614 -0.002232361 -0.006569333 0.004107634 0.003328751 -0.023079326 -0.009709612 -0.002152760 0.018414947 -0.010687556 -0.001294009 -0.000191828 -0.009364812 -0.007058081 0.007730462 0.003286553 -0.003916368 0.001830565 -0.004317614 0.003311017 0.002578361 0.001095712 0.007079494 0.005424980 0.004838191 -0.002746305 0.003119994 -0.001830657 0.006070497 -0.000771859 -0.002873589 0.005881352 -0.001615709 0.003022709 -0.007225969 -0.005506386 -0.005050255 0.002449255 -0.002598878 0.003154314 0.005184269 -0.002638181 -0.001139516 -0.009825094 0.007156117 -0.005484220 -0.000753570 0.003209618 -0.006098712 0.003987718 0.001925076 -0.005311219 -0.002503972 -0.010099309 -0.000677678 -0.001511081 0.004725932 0.004361620 0.002040842 0.004399335 -0.003141224 -0.002844904 -0.005086424 -0.002925126 0.003224016 0.002715743 0.008099628 -0.006855933 0.004313610 -0.000652598 0.006445879 -0.005421355 0.004162540 0.000109917 0.002529852 -0.005443423 -0.003924586 -0.002067573 0.004907316 0.001528205 -0.006067026 0.005010924 -0.013710951 0.003671749 -0.005880743 -0.008715397 0.004967513 0.008142182 -0.002426032 0.006940674 0.000616146 0.007795393 -0.002051306 -0.006186336 0.002187245 0.016281140 -0.000430470 0.004449058 0.003889487 -0.007096439 0.001578452 -0.001709304 0.001262865 0.007723156 0.035281527 0.006816418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -928.105891403414 -928.105902569771 -0.000011166357 -928.105902297234 0.000000272537 -928.105902679099 -0.000000381865 -928.105902686886 -0.000000007787 -928.105902689625 -0.000000002739 -928.105902689840 -0.000000000215 -928.105902689819 0.000000000021 -928.105902690 8 9.232117357256e+02 -5.971008070066e+03 2.213612709887e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741511625. IVT= 252146 IEndB= 252146 NGot= 2818572288 MDV= 2087687492 LenX= 2087687492 LenY= 2087610875 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.784237 -18.749610 -9.955165 -9.938380 -9.914962 -9.913670 -9.912300 -9.909990 -9.908788 -9.905258 -9.904093 -9.900681 -9.898509 -9.897323 -9.894907 -9.890867 -9.890729 -9.890231 -9.887248 -9.881705 -9.879448 -9.871911 -0.961487 -0.916909 -0.789880 -0.763318 -0.724767 -0.718111 -0.704094 -0.682629 -0.672965 -0.649156 -0.621044 -0.618098 -0.606023 -0.599848 -0.562551 -0.557912 -0.541420 -0.517814 -0.506210 -0.489429 -0.475011 -0.457326 -0.437364 -0.429408 -0.420002 -0.414878 -0.410837 -0.403154 -0.391458 -0.388544 -0.383725 -0.373372 -0.370849 -0.367063 -0.356513 -0.350993 -0.349229 -0.343161 -0.336680 -0.335660 -0.330495 -0.329813 -0.322253 -0.318514 -0.312644 -0.307536 -0.301242 -0.297964 -0.292381 -0.287725 -0.284769 -0.273370 -0.268959 -0.262991 -0.250271 -0.245857 -0.240493 -0.207253 -0.201483 -0.182334 -0.056369 -0.019420 0.001634 0.036163 0.042117 0.071399 0.078896 0.091433 0.093542 0.095856 0.100255 0.103777 0.112617 0.115017 0.120433 0.122280 0.124956 0.127405 0.135241 0.137782 0.142419 0.144373 0.149198 0.150586 0.158703 0.160298 0.160463 0.164824 0.166392 0.175078 0.179280 0.184675 0.188313 0.192221 0.193062 0.202664 0.204393 0.207171 0.213567 0.218527 0.223141 0.223800 0.229248 0.233094 0.248100 0.251850 0.255096 0.258389 0.268709 0.273096 0.278148 0.280275 0.291999 0.298218 0.301967 0.304999 0.313141 0.317959 0.323795 0.325994 0.333571 0.335549 0.336952 0.348998 0.356385 0.361040 0.370740 0.375877 0.377868 0.379359 0.387260 0.392956 0.399620 0.402156 0.409584 0.413080 0.422921 0.427235 0.431707 0.434710 0.435062 0.445611 0.458395 0.465360 0.473989 0.476295 0.485797 0.496281 0.505198 0.513367 0.517746 0.522245 0.532645 0.540720 0.543296 0.558520 0.567520 0.576021 0.585753 0.591920 0.607182 0.616499 0.620434 0.624148 0.630068 0.658876 0.665209 0.677853 0.687004 0.696838 0.726931 0.742099 0.763072 0.766266 0.788794 0.831036 0.851731 0.860028 0.874399 0.877745 0.892486 0.901424 0.910288 0.914962 0.929800 0.938587 0.948094 0.966655 0.974697 0.976792 0.983622 1.012005 1.014397 1.026236 1.040751 1.060714 1.067026 1.075240 1.085817 1.101788 1.106086 1.121082 1.123513 1.136507 1.149613 1.152339 1.165242 1.168918 1.176085 1.180745 1.186970 1.192918 1.203112 1.220517 1.244309 1.253904 1.272791 1.274783 1.292185 1.314777 1.320834 1.344157 1.345180 1.367727 1.412945 1.446632 1.474192 1.505643 1.527277 1.584600 1.739420 1.775219 22.337551 22.509664 22.511338 22.574286 22.594446 22.612759 22.621100 22.630976 22.650558 22.668250 22.682210 22.686646 22.693722 22.703615 22.718345 22.741686 22.752172 22.769519 22.814916 22.857166 41.530288 41.546914 29.116917 29.118103 15.955117 15.959403 15.958591 15.954622 15.954137 15.954914 15.959308 15.953499 15.953937 15.955782 15.956104 15.957616 15.956464 15.957156 15.955800 15.952117 15.956175 15.955811 15.955307 15.955772 2.568125 2.506114 1.421590 1.418196 1.458547 1.455803 1.479759 1.484652 1.493646 1.610731 1.481178 1.376827 1.417574 1.464452 1.412104 1.491454 1.511580 1.459464 1.550884 1.341970 1.459675 1.258582 1.224356 1.297267 1.108276 1.150795 1.122947 1.138706 1.173639 1.144162 1.004056 1.186465 1.222499 1.113441 1.253557 1.141380 1.242804 1.079118 1.227958 1.390553 1.336275 1.283643 1.309477 1.478355 1.373486 1.272218 1.452563 1.354220 1.464181 1.303640 1.411977 1.560621 1.378877 1.392944 1.589960 1.541386 1.429829 2.151334 1.238663 1.584689 1.352645 1.599905 1.514853 1.503756 1.406107 1.203523 1.145783 1.381263 1.228853 1.124289 1.240744 1.255494 1.373167 1.136831 1.327604 1.113134 1.219642 1.131371 1.047721 1.286297 1.162559 1.190664 1.318680 1.476925 1.523836 1.564830 1.342418 1.290870 1.218396 1.085831 1.278313 1.067609 1.378399 1.329216 1.230883 1.425131 1.346589 1.321938 1.467764 1.413662 1.290376 1.237858 1.299091 1.467501 1.544457 1.559711 1.460931 1.461755 1.593802 1.759474 1.468579 1.630298 1.643892 1.546829 1.388224 1.450475 1.521466 1.679277 1.542358 1.554774 1.754945 1.583864 1.788844 1.641259 1.780882 2.047013 1.892194 1.723370 1.711938 1.989007 1.809249 2.322633 1.769103 1.914702 2.165221 2.374246 2.151170 1.987030 2.156689 2.235117 1.909076 1.878168 2.199698 2.225020 2.292647 2.207921 1.905635 1.968660 2.100808 1.861904 1.972952 2.174530 2.141195 1.876612 2.024139 1.977396 2.169696 1.894539 2.545026 2.069589 2.245249 2.198911 2.169648 2.918583 2.426499 2.112589 2.068665 2.336152 2.607130 2.085733 2.250923 2.274855 2.119314 2.207770 2.385765 2.563734 2.519281 2.542069 2.579685 2.673221 2.798625 2.819167 2.954165 2.900937 2.900712 2.848328 2.871163 2.972106 3.026547 2.915052 3.006939 2.728954 2.927125 2.886017 2.784758 2.656543 2.747972 2.772160 2.887388 2.700781 2.885303 2.736350 2.675283 2.732930 2.781816 2.812688 2.713127 2.694841 2.759932 2.815079 2.734563 2.686141 2.810567 2.831797 2.965557 2.828694 3.016007 3.080105 2.780891 2.783672 2.711605 2.846142 2.880702 2.895905 2.868683 3.209899 3.099453 3.070457 3.328907 3.279576 5.020928 4.891237 57.411276 57.396494 57.414183 57.414404 57.409857 57.403204 57.402074 57.401843 57.400009 57.399419 57.400083 57.404400 57.395000 57.385584 57.379742 57.401016 57.400520 57.399870 57.406015 57.390648 105.845464 105.846189 9.232117357256D+02 PT11305.700S 2017-08-31T16:52:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O 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 H -0.425018 -0.410708 -0.070120 0.221824 0.338316 -0.483026 -0.159625 -0.570836 -0.532612 0.366772 -0.529235 -0.826505 -0.865692 -0.801578 0.059379 -0.640668 0.131338 0.135503 0.085131 -0.244366 -0.868868 -0.563190 0.191383 0.200889 0.224553 0.234088 0.223915 0.220118 0.231572 0.202042 0.222550 0.236822 0.236068 0.224283 0.235123 0.250594 0.236993 0.212275 0.210349 0.252458 0.212310 0.253252 0.338470 0.240868 0.223606 0.240675 0.275736 0.368058 0.222471 0.232264 0.00000 -9.91367 -9.91230 -9.90999 -9.90879 -9.90526 -9.90409 -9.90068 -9.89851 -9.89732 -9.89491 -9.89087 -9.89073 -9.89023 -9.88725 -9.88171 -9.87945 -9.87191 -0.96149 -0.91691 -0.78988 -0.76332 -0.72477 -0.71811 -0.70409 -0.68263 -0.67296 -0.64916 -0.62104 -0.61810 -0.60602 -0.59985 -0.56255 -0.55791 -0.54142 -0.51781 -0.50621 -0.48943 -0.47501 -0.45733 -0.43736 -0.42941 -0.42000 -0.41488 -0.41084 -0.40315 -0.39146 -0.38854 -0.38372 -0.37337 -0.37085 -0.36706 -0.35651 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0.56752 0.57602 0.58575 0.59192 0.60718 0.61650 0.62043 0.62415 0.63007 0.65888 0.66521 0.67785 0.68700 0.69684 0.72693 0.74210 0.76307 0.76627 0.78879 0.83104 0.85173 0.86003 0.87440 0.87775 0.89249 0.90142 0.91029 0.91496 0.92980 0.93859 0.94809 0.96666 0.97470 0.97679 0.98362 1.01200 1.01440 1.02624 1.04075 1.06071 1.06703 1.07524 1.08582 1.10179 1.10609 1.12108 1.12351 1.13651 1.14961 1.15234 1.16524 1.16892 1.17609 1.18075 1.18697 1.19292 1.20311 1.22052 1.24431 1.25390 1.27279 1.27478 1.29219 1.31478 1.32083 1.34416 1.34518 1.36773 1.41294 1.44663 1.47419 1.50564 1.52728 1.58460 1.73942 1.77522 22.33755 22.50966 22.51134 22.57429 22.59445 22.61276 22.62110 22.63098 22.65056 22.66825 22.68221 22.68665 22.69372 22.70361 22.71834 22.74169 22.75217 22.76952 22.81492 22.85717 41.53029 41.54691 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 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0.05244 0.00840 -0.00102 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|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 1.13236 0.85943 0.94625 0.91807 1.00269 1.31943 1.11083 0.30332 0.51341 0.33404 1.13230 0.85945 0.94746 0.89884 1.03822 1.11181 1.30481 0.24048 0.36997 0.52651 1.17435 0.81395 0.71421 0.65421 0.85569 0.85654 0.89293 0.00036 0.00484 0.11395 1.17437 0.81374 0.71277 0.63604 0.85071 0.86455 0.85099 -0.03140 -0.01677 -0.06691 1.17440 0.81386 0.71913 0.54609 0.85124 0.85833 0.84834 -0.00976 -0.05538 -0.08203 1.17430 0.81412 0.72061 0.66322 0.86208 0.89287 0.90219 0.08061 0.15028 0.20258 1.17449 0.81394 0.73842 0.58210 0.69253 0.89576 0.93888 0.02518 0.05326 0.23569 1.17424 0.81409 0.71631 0.67369 0.86699 0.89913 0.90561 0.12316 0.18768 0.18935 1.17427 0.81412 0.72016 0.64187 0.87004 0.88578 0.91349 0.13313 0.15194 0.20078 1.17440 0.81367 0.74768 0.46882 0.89744 0.91435 0.76709 -0.13256 -0.20899 0.21139 1.17425 0.81411 0.71927 0.65805 0.87388 0.88645 0.91598 0.11702 0.16901 0.21794 1.17425 0.81414 0.72056 0.74105 0.92504 0.91858 0.86265 0.22994 0.25393 0.15795 1.17423 0.81423 0.71890 0.74228 0.91237 0.91792 0.88167 0.23525 0.26364 0.17439 1.17425 0.81420 0.72308 0.72772 0.92736 0.87939 0.89848 0.26036 0.17142 0.21757 1.17435 0.81373 0.74382 0.47352 0.89963 0.89962 0.78692 -0.08349 0.00879 0.22067 1.17427 0.81394 0.74400 0.56559 0.90719 0.94617 0.79942 0.15864 0.21638 0.26650 1.17435 0.81379 0.74669 0.49854 0.91404 0.89421 0.79164 -0.12889 -0.11289 0.21065 1.17443 0.81383 0.76508 0.38129 0.91848 0.80059 0.81837 0.05503 -0.02266 0.20692 1.17432 0.81390 0.74212 0.43077 0.88529 0.90201 0.81226 -0.06073 -0.07632 0.25202 1.17443 0.81398 0.75575 0.51377 0.83220 0.89614 0.86612 0.13085 0.08842 0.12738 1.17418 0.81430 0.71750 0.75120 0.87426 0.94272 0.91724 0.15515 0.30179 0.21955 1.17444 0.81418 0.75402 0.60442 0.82546 0.91682 0.86553 0.20681 0.22649 0.19881 0.51400 0.29646 0.51723 0.28446 0.51254 0.26627 0.51881 0.26025 0.51673 0.26834 0.51627 0.26585 0.51202 0.26203 0.51448 0.29339 0.51480 0.27576 0.51123 0.25448 0.51293 0.25972 0.51684 0.26788 0.51194 0.25292 0.51280 0.24401 0.51067 0.25997 0.51537 0.27632 0.51203 0.27816 0.50768 0.23846 0.51293 0.27888 0.51436 0.23406 0.49062 0.17683 0.51649 0.28498 0.50966 0.27336 0.50741 0.25665 0.50701 0.21764 0.48492 0.15217 0.51293 0.27228 0.51402 0.25893 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O 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 H -0.439832 -0.429851 -0.081028 0.211907 0.335777 -0.462855 -0.150259 -0.550261 -0.505582 0.346704 -0.545954 -0.798081 -0.834870 -0.793843 0.062437 -0.592094 0.197886 0.088635 0.124362 -0.199047 -0.867892 -0.586992 0.189534 0.198317 0.221189 0.220944 0.214931 0.217878 0.225947 0.192130 0.209436 0.234291 0.227346 0.215282 0.235139 0.243190 0.229359 0.208310 0.209808 0.253859 0.208184 0.251575 0.332547 0.198531 0.216988 0.235932 0.275343 0.362906 0.214788 0.227053 0.00000 8.77386357e-01 -4.12064649e-01 -5.35044553e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2301 -1.0474 -1.3599 2.8142 -129.2361 -133.7844 -136.5313 -2.7001 12.8097 0.2772 3.9478 -0.6005 -3.3473 -2.7001 12.8097 0.2772 182.2770 -7.8868 3.7077 8.3744 27.0596 -35.5770 19.5628 2.7787 -5.6963 9.6314 -7428.5471 -2189.9965 -690.1693 161.1022 349.1964 -52.1527 6.7582 -87.8490 -0.0960 -1538.6408 -1440.0770 -481.1181 -34.6317 -21.2965 19.5105 0 -928.1059027 6.774E-9 3.197E-5 2.9351132,-0.4464621,-2.4886512,-2.0074646,9.5237272,0.2061182 C01[X(C20H28O2)] 0.8773864 -0.4120646 -0.5350446 @ 0.000009594 0.000027819 0.000032369 -0.000053765 -0.000095879 -0.000040109 0.000037096 -0.000036961 -0.000035092 -0.000019870 0.000015414 0.000010786 -0.000054317 0.000044462 0.000031548 -0.000002497 -0.000022354 -0.000013182 0.000007174 -0.000036428 -0.000044873 -0.000048443 0.000052486 -0.000001393 0.000050961 -0.000017222 0.000004937 0.000015302 0.000025952 -0.000016091 0.000055879 -0.000019608 0.000009495 0.000018562 -0.000038680 0.000023791 0.000026045 0.000006169 0.000010247 0.000006751 0.000015340 -0.000028643 0.000051594 0.000014562 0.000019817 -0.000033264 -0.000022327 0.000014865 -0.000065714 -0.000163305 -0.000006988 0.000123044 0.000135145 0.000037092 0.000003037 0.000003528 -0.000023603 -0.000038022 0.000105135 -0.000010073 -0.000009093 0.000013392 0.000023022 0.000041223 -0.000064724 0.000028441 -0.000002311 0.000001338 0.000020860 -0.000002488 0.000014012 -0.000009798 -0.000001982 0.000014153 0.000010088 -0.000016853 0.000005051 0.000013497 0.000005800 -0.000011022 -0.000006368 0.000012541 -0.000020612 0.000004131 0.000001133 0.000022560 0.000014328 -0.000021954 0.000014855 -0.000021295 0.000014151 -0.000009917 -0.000000859 -0.000012439 0.000001313 0.000010218 -0.000004250 0.000000630 -0.000014310 -0.000025152 0.000016270 -0.000007550 0.000001615 0.000011543 -0.000011294 -0.000002702 -0.000004265 -0.000000244 -0.000016893 -0.000000393 -0.000005826 0.000003543 0.000012502 -0.000006841 0.000000159 0.000010157 0.000020426 -0.000004816 0.000012849 0.000018329 -0.000002551 -0.000003570 0.000003416 -0.000001048 0.000003973 -0.000003044 0.000001772 -0.000003088 -0.000016363 -0.000035993 -0.000026316 -0.000007573 0.000018627 0.000014845 -0.000031717 -0.000003710 0.000006358 0.000020815 0.000011781 -0.000000847 -0.000026438 -0.000001287 -0.000004049 -0.000000079 -0.000011798 -0.000006057 -0.000005298 -0.000024168 -0.000014188 0.000012427 272.21279999999985 AuxInfo=1/0/N:22,21,13,14,12,20,11,8,9,6,16,19,17,15,10,18,3,7,5,4,2,1/E:(3,4)/CRV:1.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:50OOCCCCCCCC3CCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s3;s6s7;s4;s8;s4;s5;s5;s10s11;s10;s15;s2s16;s17s18;s17;s19;s20;s3;s6;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s1;s20;s21;s21;s21;s2;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000155764 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:22,21,13,14,12,20,11,8,9,6,16,19,17,15,10,18,3,7,5,4,2,1/E:(3,4)/CRV:1.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:50OOCCCCCCCC3CCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s3;s6s7;s4;s8;s4;s5;s5;s10s11;s10;s15;s2s16;s17s18;s17;s19;s20;s3;s6;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s1;s20;s21;s21;s21;s2;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31261.inp" -scrdir="/scratch/" chk=000155764-Freq.chk nprocshared=12 mem=21GB #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 000155764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 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 1 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000231 0.000055 0.059806 0.020115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.067933e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1906.0777395170 276 640 276 82 82 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 0 272.21279999999985 AuxInfo=1/0/N:22,21,13,14,12,20,11,8,9,6,16,19,17,15,10,18,3,7,5,4,2,1/E:(3,4)/CRV:1.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:50OOCCCCCCCC3CCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s3;s6s7;s4;s8;s4;s5;s5;s10s11;s10;s15;s2s16;s17s18;s17;s19;s20;s3;s6;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s1;s20;s21;s21;s21;s2;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.886911 0.000000 3.876729 6.174324 0.000000 4.444084 4.934777 1.575902 0.000000 2.526691 7.529827 1.577571 2.696540 0.000000 3.857229 5.055887 2.535828 1.562473 3.056802 0.000000 1.479659 7.495561 2.538730 3.050079 1.566364 2.550029 0.000000 5.133532 6.559463 1.542614 2.548050 2.615984 3.904768 3.950033 0.000000 2.486122 6.566450 2.946102 2.588185 2.594333 1.544122 1.537216 4.414322 0.000000 5.865992 3.704009 2.535646 1.554043 4.001572 2.565006 4.410944 2.923946 3.947332 0.000000 6.370546 5.760792 2.537387 3.055332 3.940422 4.423797 5.048360 1.542681 5.330460 2.574105 0.000000 4.996356 5.379245 2.647103 1.562274 3.376700 2.543681 3.858090 3.127396 3.176420 2.489412 3.801831 0.000000 2.948193 8.311354 2.636701 3.391587 1.554511 3.904407 2.567809 3.159135 3.231344 4.795466 4.667784 3.347074 0.000000 2.997235 8.602588 2.553700 4.006413 1.556620 4.378689 2.510998 3.102211 3.906385 5.049815 4.315877 4.822828 2.505978 0.000000 6.660230 4.232436 2.896350 2.613542 4.471967 3.835324 5.216760 2.583680 5.085754 1.425241 1.528668 3.424337 5.273593 5.188126 0.000000 6.681380 2.385438 3.820880 2.555617 5.164010 2.930881 5.257879 4.335895 4.459872 1.413848 3.856165 3.205538 5.938674 6.290931 2.441058 0.000000 8.022329 3.753194 4.310761 3.925505 5.886767 4.975460 6.560155 3.905724 6.349361 2.479039 2.553464 4.633217 6.707764 6.513077 1.438079 2.819885 0.000000 8.018520 1.412440 4.957731 3.861463 6.404507 4.298341 6.573077 5.209235 5.838339 2.454167 4.350670 4.437449 7.210855 7.402626 2.822751 1.403492 2.434230 0.000000 8.652812 2.481104 5.197783 4.439516 6.751857 5.191227 7.176126 5.077070 6.694355 2.886932 3.879611 5.063820 7.581765 7.540987 2.496265 2.469446 1.429815 1.420774 0.000000 8.963739 5.019214 5.161188 5.120884 6.681864 6.273851 7.543338 4.402930 7.550145 3.821765 2.870934 5.795994 7.477561 7.037970 2.508030 4.307759 1.488883 3.815547 2.541239 0.000000 10.156118 2.902498 6.696924 5.954817 8.258169 6.652254 8.678340 6.475162 8.173457 4.404684 5.161085 6.496867 9.081149 8.988940 3.917746 3.837060 2.609115 2.527459 1.521253 3.056528 0.000000 9.932805 5.549572 6.243146 6.266317 7.732950 7.276757 8.516445 5.558521 8.574881 4.926908 4.018792 7.070065 8.649757 7.940350 3.692803 5.244604 2.551017 4.535902 3.175527 1.361707 3.162420 0.000000 4.087662 6.046162 1.115790 2.142696 2.141755 2.705369 2.712461 2.142324 3.250302 2.660003 2.620865 3.539779 3.526453 2.636931 2.888988 3.831463 4.150150 4.841929 5.014695 4.947782 6.469008 5.851280 0.000000 4.646395 4.566083 3.511479 2.207612 4.066892 1.105996 3.494321 4.739075 2.167191 2.876512 5.125197 2.699792 4.696260 5.453670 4.284290 2.743084 5.251212 4.072688 5.191259 6.659403 6.565590 7.662022 3.736176 0.000000 4.147813 4.892722 2.824496 2.189218 3.446112 1.109120 2.817106 4.202692 2.176472 2.711322 4.483110 3.492023 4.600104 4.482433 3.837017 2.958896 4.831430 4.161326 4.998260 6.089586 6.405872 6.931530 2.528512 1.777566 0.000000 2.036493 7.439931 2.817961 3.434426 2.179851 2.807145 1.107585 4.237912 2.166032 4.530687 5.109008 4.559416 3.496367 2.612162 5.244338 5.318332 6.484658 6.532218 7.080701 7.417406 8.536634 8.250543 2.526632 3.797501 2.619438 0.000000 5.458471 6.764654 2.186371 2.756238 3.013708 4.215999 4.378703 1.106150 4.656805 3.235897 2.184150 2.728314 3.011540 3.724698 3.016429 4.567539 4.288300 5.460848 5.384580 4.811688 6.754016 6.076299 3.067390 4.897171 4.751157 4.892682 0.000000 5.197951 7.578465 2.194429 3.520465 2.740127 4.722367 4.209338 1.104779 4.996298 3.966297 2.164615 4.103222 3.235893 2.657385 3.494254 5.379097 4.702296 6.210683 5.969822 4.938621 7.309551 5.973069 2.579755 5.649337 4.938379 4.428105 1.771112 0.000000 2.677418 6.898451 3.949355 3.540215 3.533352 2.183599 2.159950 5.457906 1.106294 4.738351 6.290637 4.147000 4.191143 4.660930 5.939557 5.018961 7.113180 6.347402 7.316261 8.359584 8.743526 9.306706 4.061611 2.495216 2.490321 2.466584 5.753079 6.008926 0.000000 2.757092 6.954053 3.367945 2.883549 2.890295 2.191965 2.180734 4.647698 1.109811 4.342113 5.700139 2.884991 2.954367 4.326183 5.495113 4.851376 6.791814 6.254172 7.137596 7.999953 8.615926 9.123389 3.960536 2.495934 3.099428 3.087217 4.629574 5.251597 1.775313 0.000000 7.266459 6.241244 3.475208 3.922402 4.768861 5.386493 6.002861 2.170138 6.276040 3.367743 1.108216 4.346524 5.250218 5.077543 2.175701 4.542036 2.783351 4.846196 4.160499 2.671926 5.252965 3.860602 3.693974 6.008649 5.531890 6.142364 2.401394 2.576904 7.276748 6.527293 0.000000 6.548590 6.186133 2.951260 3.725386 4.226169 4.877682 5.258513 2.175734 5.735971 3.223317 1.110139 4.724057 5.181589 4.257631 2.155106 4.416133 2.863760 4.796737 4.203481 2.878082 5.377358 3.725087 2.631188 5.673874 4.704282 5.101185 3.067330 2.374183 6.613501 6.264506 1.763989 0.000000 5.670604 5.744882 2.898319 2.224648 3.727551 3.523825 4.563108 2.793412 4.139243 2.780855 3.418094 1.103769 3.505239 5.002202 3.277199 3.663513 4.435160 4.689452 5.045273 5.405762 6.415164 6.741563 3.863746 3.756113 4.368248 5.258722 2.084682 3.740604 5.165564 3.827456 3.705258 4.458039 0.000000 4.409163 6.317994 2.994220 2.231356 3.178758 2.772918 3.528262 3.633378 2.837960 3.481224 4.610604 1.101833 2.783693 4.689254 4.429859 4.165709 5.698335 5.458379 6.147170 6.825390 7.587147 8.098576 3.967029 2.944212 3.839270 4.425417 3.168420 4.437230 3.789930 2.209712 5.161063 5.477484 1.785271 0.000000 5.763799 4.729522 3.578746 2.189585 4.382849 2.810571 4.632401 4.069751 3.651232 2.651647 4.463188 1.105277 4.387361 5.852931 3.739091 2.857037 4.709949 4.008027 4.833283 5.994408 6.169643 7.238024 4.320968 2.519233 3.730234 5.272365 3.678814 5.104165 4.444263 3.333944 4.957197 5.398760 1.776466 1.782702 0.000000 4.018344 8.425905 2.808922 3.636823 2.202811 4.517328 3.526351 2.746126 4.133154 4.835067 4.266316 3.413848 1.104053 2.871571 5.065020 6.076424 6.455698 7.243086 7.445431 7.072527 8.897518 8.280654 3.782221 5.280120 5.213435 4.350910 2.350460 2.722206 5.160964 3.837568 4.642131 4.861185 3.212521 3.031865 4.489804 0.000000 2.736732 9.355526 3.566966 4.427845 2.192866 4.749087 2.914305 4.071889 3.807451 5.849911 5.599048 4.412980 1.105906 2.606092 6.303818 6.982716 7.737183 8.268783 8.639614 8.448352 10.141346 9.581184 4.306607 5.550696 5.375747 3.795721 3.977653 3.917317 4.599848 3.517212 6.161404 6.000370 4.579976 3.740444 5.420425 1.777491 0.000000 3.134083 8.028573 3.051211 3.275565 2.237496 3.633640 2.775499 3.710876 2.902625 4.755686 5.120517 2.854255 1.103921 3.490284 5.459526 5.722440 6.871118 7.047306 7.582519 7.792488 9.077987 9.019505 4.016506 4.209901 4.521678 3.840704 3.376135 4.044363 3.834709 2.281152 5.695113 5.776276 3.174511 2.011725 3.764890 1.778847 1.787351 0.000000 3.528063 8.327031 2.692875 4.146772 2.213958 4.441024 2.854958 3.271415 4.203164 4.937977 4.146708 5.245803 3.485006 1.106896 4.967537 6.129011 6.174146 7.129824 7.191591 6.635040 8.584929 7.393595 2.304654 5.546920 4.272927 2.514225 4.138347 2.843978 4.854777 4.849134 4.997649 3.832040 5.465623 5.293515 6.203988 3.816231 3.689211 4.388953 0.000000 2.527750 9.460954 3.499322 4.816106 2.185068 4.931580 2.628336 4.167381 4.138651 5.983344 5.416991 5.548609 2.818358 1.104657 6.238486 7.152401 7.572801 8.322474 8.549339 8.130217 10.009585 9.010388 3.572020 5.973030 5.041995 2.736992 4.690675 3.707892 4.719224 4.508211 6.172649 5.344060 5.816374 5.233316 6.558937 3.382343 2.489043 3.742814 1.790288 0.000000 3.926262 9.057877 2.952895 4.474410 2.221568 5.141739 3.492306 2.931826 4.782533 5.403515 4.178368 5.106373 2.679148 1.104905 5.307125 6.743975 6.597360 7.779011 7.757991 6.935588 9.164878 7.856860 3.190017 6.188661 5.323277 3.694143 3.438539 2.165821 5.630101 5.057782 4.733214 4.136255 5.046913 5.011905 6.188074 2.621015 2.741672 3.767591 1.790015 1.787238 0.000000 6.477000 2.535859 4.213555 2.769558 5.332026 2.621065 5.146842 4.990128 4.083645 2.193881 4.761787 3.253161 6.040587 6.588664 3.447281 1.092857 3.911526 2.137082 3.433701 5.399679 4.663845 6.308727 4.280456 2.055532 2.751832 5.262353 5.157103 6.033155 4.473527 4.421553 5.496060 5.332102 3.959598 4.030486 2.697485 6.331614 7.040054 5.665711 6.495719 7.333865 7.158109 0.000000 0.991364 9.116667 4.181706 4.588146 2.809007 4.075776 2.021162 5.348478 2.611943 6.101420 6.680126 4.823231 2.701353 3.509662 6.955311 6.896842 8.349969 8.275388 8.960513 9.329207 10.475598 10.383346 4.617868 4.729511 4.592533 2.863603 5.474243 5.466173 2.868641 2.460510 7.500188 6.999742 5.478871 4.054664 5.565233 3.790993 2.399542 2.631906 4.230571 3.071782 4.277605 6.632380 0.000000 9.007628 5.837762 5.151138 5.276889 6.594826 6.600111 7.646259 4.104482 7.756916 4.174748 2.655947 5.772889 7.220744 6.884494 2.782136 4.884990 2.204847 4.579887 3.403118 1.099752 3.961964 2.103594 5.101762 7.049515 6.551559 7.625010 4.374280 4.523758 8.658083 8.105910 2.052055 2.791365 5.197790 6.748663 6.083725 6.669995 8.162868 7.587262 6.594520 7.988495 6.617339 5.966413 9.311291 0.000000 10.666480 2.691555 7.293969 6.365941 8.832930 7.012356 9.203834 7.111940 8.542263 4.865028 5.899397 6.698558 9.543969 9.696698 4.582034 4.090029 3.404529 2.740377 2.183807 3.965006 1.109915 4.176976 7.178761 6.761156 6.872870 9.147402 7.256080 8.019013 9.084676 8.888085 5.947512 6.258158 6.626861 7.772985 6.204712 9.364335 10.629052 9.422594 9.373981 10.701795 9.887121 4.756593 10.909187 4.742994 0.000000 10.488924 3.113561 7.189129 6.496232 8.721738 7.011496 9.017623 7.096700 8.534748 4.962782 5.769075 7.214482 9.680544 9.376332 4.540986 4.309797 3.266686 2.989000 2.200148 3.633076 1.108908 3.394502 6.805376 6.933241 6.602217 8.749780 7.503364 7.884328 9.003755 9.085407 5.974211 5.810146 7.241211 8.282095 6.899253 9.577490 10.711190 9.712756 8.862288 10.365604 9.626159 5.050494 10.887804 4.652406 1.791110 0.000000 10.680286 3.966211 7.042125 6.472534 8.619486 7.346075 9.204675 6.585668 8.827916 4.936707 5.165502 6.967547 9.394302 9.238384 4.160561 4.623331 2.744119 3.434750 2.177169 2.636218 1.100201 2.552109 6.837989 7.358431 7.131234 9.076026 6.838539 7.326592 9.479623 9.246338 5.048292 5.333462 6.724231 8.068741 6.739824 9.093056 10.444608 9.470337 8.833944 10.298455 9.290741 5.542432 10.999584 3.427915 1.774688 1.775090 0.000000 9.783687 0.988955 6.927516 5.778030 8.342294 5.981286 8.370861 7.183651 7.505677 4.436555 6.223239 6.235327 9.150817 9.338913 4.717302 3.228151 3.948962 1.990811 2.537178 5.008707 2.397108 5.338715 6.743103 5.540241 5.755262 8.264796 7.408827 8.168824 7.843697 7.916031 6.603377 6.576327 6.501443 7.212857 5.606952 9.205894 10.204393 8.914334 9.005010 10.233309 9.747338 3.508806 10.042920 5.888984 2.036273 2.461419 3.470411 0.000000 10.674454 6.609883 6.976447 7.147589 8.408719 8.227856 9.297136 6.131084 9.465385 5.882798 4.618720 7.906449 9.277558 8.475294 4.568138 6.294652 3.534304 5.608672 4.229333 2.142968 4.080522 1.095838 6.600101 8.665931 7.897771 9.029259 6.624980 6.396529 10.232235 9.997916 4.274744 4.241605 7.481095 8.910692 8.136702 8.822578 10.165824 9.720306 7.923901 9.543703 8.276557 7.369284 11.130614 2.426542 5.026300 4.290040 3.289646 6.352983 0.000000 10.126173 5.178952 6.596956 6.509683 8.088976 7.321274 8.693683 6.142950 8.675993 5.106562 4.637363 7.433847 9.125563 8.326733 4.068741 5.195874 2.854244 4.344689 3.069792 2.156292 2.837723 1.095790 6.078881 7.643801 6.846904 8.329406 6.739421 6.611575 9.301605 9.307686 4.686229 4.277622 7.251761 8.470529 7.516582 8.872183 10.059284 9.457449 7.692767 9.361473 8.372527 6.193179 10.630284 3.101124 3.911732 2.714782 2.442610 4.872630 1.865412 0.000000 C20H28O2 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 0 272.21279999999985 AuxInfo=1/0/N:22,21,13,14,12,20,11,8,9,6,16,19,17,15,10,18,3,7,5,4,2,1/E:(3,4)/CRV:1.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:50OOCCCCCCCC3CCCCC3C3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s3;s6s7;s4;s8;s4;s5;s5;s10s11;s10;s15;s2s16;s17s18;s17;s19;s20;s3;s6;s6;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s1;s20;s21;s21;s21;s2;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5526406 0.1695983 0.1428507 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= 17766 NPrTT= 88956 LenC2= 15851 LenP2D= 50273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 2.15D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 266 267 267 267 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -927.637278312241 -927.779478149104 -0.142199836863 -928.084162192015 -0.304684042911 -928.092376632296 -0.008214440281 -928.104567618323 -0.012190986027 -928.105957140368 -0.001389522045 -928.106005228553 -0.000048088185 -928.106013812794 -0.000008584241 -928.105908321510 0.000105491284 -928.105909063785 -0.000000742275 -928.105909041602 0.000000022183 -928.105909384468 -0.000000342866 -928.105909401012 -0.000000016544 -928.105909401942 -0.000000000930 -928.105909402142 -0.000000000200 -928.105909402123 0.000000000019 -928.105909402 16 9.232117555522e+02 -5.971008029614e+03 2.213612625143e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741512089. IVT= 252610 IEndB= 252610 NGot= 2818572288 MDV= 2087687028 LenX= 2087687028 LenY= 2087610411 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= 38226 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= 2818571508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273981. 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= 38226 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= 1.59D-14 1.00D-09 XBig12= 4.05D+02 1.09D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 9.10D+01 2.70D+00. 150 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 2.19D-01 3.15D-02. 150 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 5.40D-05 4.47D-04. 71 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 5.55D-09 8.29D-06. 4 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 7.12D-13 1.14D-07. 2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 8.60D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 677 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.789 8.474 227.950 -16.623 -3.935 154.652 447.455 20.392 433.951 -43.346 -7.703 282.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5418.700S 2017-08-31T16:59:44.000+02:00 -18.78424 -18.74961 -9.95517 -9.93838 -9.91497 -9.91367 -9.91230 -9.90999 -9.90878 -9.90526 -9.90410 -9.90069 -9.89851 -9.89732 -9.89491 -9.89087 -9.89073 -9.89023 -9.88725 -9.88170 -9.87945 -9.87190 -0.96149 -0.91691 -0.78988 -0.76332 -0.72477 -0.71811 -0.70409 -0.68263 -0.67297 -0.64916 -0.62105 -0.61810 -0.60602 -0.59985 -0.56255 -0.55791 -0.54142 -0.51781 -0.50621 -0.48943 -0.47501 -0.45733 -0.43736 -0.42941 -0.42000 -0.41488 -0.41084 -0.40315 -0.39146 -0.38854 -0.38373 -0.37337 -0.37085 -0.36706 -0.35651 -0.35099 -0.34923 -0.34316 -0.33668 -0.33566 -0.33050 -0.32981 -0.32225 -0.31852 -0.31264 -0.30754 -0.30124 -0.29796 -0.29238 -0.28773 -0.28477 -0.27337 -0.26896 -0.26299 -0.25027 -0.24586 -0.24049 -0.20725 -0.20149 -0.18234 -0.05637 -0.01942 0.00163 0.03616 0.04212 0.07140 0.07889 0.09143 0.09354 0.09585 0.10026 0.10378 0.11262 0.11502 0.12043 0.12228 0.12496 0.12740 0.13525 0.13778 0.14242 0.14437 0.14920 0.15058 0.15870 0.16030 0.16046 0.16482 0.16639 0.17508 0.17928 0.18468 0.18832 0.19222 0.19306 0.20266 0.20439 0.20717 0.21357 0.21853 0.22315 0.22380 0.22925 0.23310 0.24810 0.25185 0.25509 0.25839 0.26871 0.27310 0.27814 0.28028 0.29200 0.29821 0.30197 0.30500 0.31314 0.31796 0.32379 0.32599 0.33357 0.33555 0.33695 0.34900 0.35638 0.36104 0.37074 0.37587 0.37787 0.37936 0.38726 0.39295 0.39961 0.40215 0.40957 0.41308 0.42293 0.42723 0.43170 0.43471 0.43506 0.44561 0.45840 0.46537 0.47399 0.47629 0.48580 0.49629 0.50520 0.51337 0.51773 0.52225 0.53265 0.54073 0.54329 0.55852 0.56752 0.57602 0.58576 0.59192 0.60718 0.61651 0.62042 0.62414 0.63007 0.65887 0.66521 0.67786 0.68700 0.69684 0.72693 0.74209 0.76307 0.76626 0.78880 0.83103 0.85174 0.86002 0.87441 0.87775 0.89249 0.90142 0.91028 0.91496 0.92980 0.93859 0.94808 0.96665 0.97470 0.97680 0.98362 1.01200 1.01439 1.02623 1.04075 1.06071 1.06702 1.07524 1.08581 1.10179 1.10609 1.12108 1.12351 1.13650 1.14961 1.15232 1.16524 1.16892 1.17609 1.18074 1.18696 1.19291 1.20312 1.22051 1.24430 1.25391 1.27279 1.27478 1.29218 1.31477 1.32083 1.34415 1.34518 1.36773 1.41294 1.44663 1.47419 1.50564 1.52728 1.58460 1.73941 1.77522 22.33755 22.50966 22.51134 22.57428 22.59445 22.61275 22.62110 22.63097 22.65056 22.66825 22.68221 22.68665 22.69372 22.70361 22.71835 22.74168 22.75217 22.76952 22.81491 22.85716 41.53028 41.54692 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O 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 H -0.439813 -0.429847 -0.081251 0.211830 0.336144 -0.462777 -0.150392 -0.550161 -0.505629 0.346884 -0.545891 -0.798009 -0.834931 -0.793887 0.062181 -0.592038 0.197875 0.088603 0.124389 -0.198960 -0.867920 -0.587047 0.189561 0.198304 0.221173 0.220948 0.214921 0.217857 0.225960 0.192148 0.209429 0.234284 0.227345 0.215256 0.235130 0.243185 0.229330 0.208299 0.209806 0.253846 0.208178 0.251573 0.332550 0.198511 0.216995 0.235944 0.275350 0.362908 0.214798 0.227056 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.107263 -0.066939 0.108310 0.211830 0.336144 -0.043300 0.070556 -0.117382 -0.087521 0.346884 -0.102178 -0.120277 -0.154116 -0.122057 0.062181 -0.340465 0.197875 0.088603 0.124389 -0.000449 -0.139631 -0.145194 0.00000 8.67530406e-01 4.14689879e-01 5.49094571e-01 2.87789456e+02 8.47357353e+00 2.27949857e+02 -1.66229269e+01 -3.93502442e+00 1.54652074e+02 -11.2094 -9.2643 -0.0002 0.0001 0.0002 4.2141 34.1149 44.2344 86.4932 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 33.7646 44.1001 86.4142 96.6536 106.1913 129.0447 139.5810 151.7442 170.5599 188.0243 212.9610 225.8770 233.1026 246.0701 257.7871 263.7729 267.4416 289.0357 290.6508 297.7956 303.8955 306.2810 324.0291 326.7121 337.2806 358.8767 376.9010 391.0984 416.9372 421.2679 430.7871 468.1767 488.5672 498.1055 507.2995 524.0071 547.9655 591.8825 627.9724 645.9513 663.1129 678.1113 696.8091 726.0146 749.0887 763.1463 818.5977 836.4992 848.6323 876.7070 879.1542 916.1599 927.7983 931.8863 938.2322 939.6512 974.2593 980.7486 982.3932 990.4558 996.9826 1015.8640 1017.7351 1027.5459 1039.1068 1039.4496 1060.8403 1091.2114 1098.6713 1111.2483 1130.3492 1145.0172 1153.9633 1169.0731 1170.5001 1192.0927 1202.7820 1212.5997 1219.7222 1235.7511 1241.9539 1251.0558 1276.4910 1284.3941 1303.4578 1308.5063 1321.8388 1326.9208 1337.7531 1339.9440 1353.5643 1358.5139 1369.7460 1372.1953 1374.1397 1384.8675 1391.1014 1398.0318 1404.8760 1438.3847 1448.3518 1459.1855 1461.6253 1465.2005 1466.6834 1472.2340 1475.5464 1480.2853 1485.3381 1488.1990 1491.0920 1498.2030 1502.0076 1576.2129 1613.3079 1635.5310 2915.7795 2948.4010 2954.4654 2971.2750 2973.2395 2975.8530 2982.9295 2987.6131 2992.3452 3005.9887 3007.4724 3013.3924 3038.5878 3044.5345 3050.3631 3064.9471 3068.8741 3076.7275 3079.9267 3082.4453 3084.2676 3098.7835 3100.2739 3101.7695 3167.5046 3200.7264 3551.3267 3582.7289 3.5887 4.1155 3.1685 3.4506 2.4129 2.4861 1.6623 1.8508 2.0102 1.6365 2.7070 2.0506 2.2458 1.8434 1.4531 1.5049 2.8935 1.6590 2.4564 3.1813 2.0816 2.3051 1.2691 2.3583 2.5596 2.5281 2.7210 3.1413 2.7542 3.6221 3.7291 3.2586 3.2646 3.5825 2.7227 3.2271 2.5012 2.6734 3.4532 3.2150 4.1007 2.6091 3.4483 2.9370 3.0128 3.2345 2.4202 2.0759 2.3366 2.1478 1.6298 2.0043 1.9128 2.0466 1.5726 1.4251 1.6752 2.5115 2.0555 1.3284 1.3314 1.9202 1.7845 1.6946 1.7063 1.7907 2.0791 2.1878 2.4613 2.2552 1.6650 1.6809 1.3568 2.4227 2.5770 1.4460 1.9891 1.9162 1.9329 2.6279 1.7283 1.8401 1.5924 2.5762 1.5689 1.3946 1.3968 1.4079 1.5245 1.3819 1.5155 1.4330 3.4465 1.2526 1.2454 1.2850 1.5597 1.2116 1.6537 1.4346 1.5533 1.0713 1.1086 1.6247 1.0729 1.0814 1.1649 1.0674 1.0566 1.0746 1.0873 1.0628 1.0625 6.5595 6.5138 4.6894 1.0814 1.0418 1.0615 1.0363 1.0646 1.0603 1.0374 1.0703 1.0422 1.0827 1.0837 1.0975 1.0954 1.1012 1.1003 1.0987 1.0982 1.0976 1.0985 1.0984 1.0756 1.0818 1.0972 1.0838 1.0901 1.1149 1.0656 1.0651 0.0024 0.0047 0.0139 0.0190 0.0160 0.0244 0.0191 0.0251 0.0345 0.0341 0.0723 0.0616 0.0719 0.0658 0.0569 0.0617 0.1219 0.0817 0.1223 0.1662 0.1133 0.1274 0.0785 0.1483 0.1716 0.1918 0.2277 0.2831 0.2821 0.3787 0.4077 0.4208 0.4591 0.5237 0.4128 0.5221 0.4425 0.5518 0.8023 0.7904 1.0624 0.7069 0.9865 0.9121 0.9961 1.1099 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