Gaussian 09 GINC-KIMIK2027 CBGUSER 000107885 EM64L-G09RevD.01 1-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 316.2222999999998 0 1 AuxInfo=1/0/N:25,13,14,24,23,22,21,10,8,19,17,11,18,15,7,5,16,12,9,20,6,2,3,4,1/E:(2,3)/CRV:10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,24.1/rA:53OOOO1CCCCC3CC3C3CCC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s7;s1s9;s6;s6;s10s11;s2s9;s12;s17;s16s18;s3s4s15;s18;s21;s22;s23;s24;s5;s7;s8;s8;s10;s10;s11;s13;s13;s13;s14;s14;s14;s17;s19;s21;s21;s22;s22;s2;s23;s23;s3;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-623.inp" -scrdir="/scratch/" chk=000107885.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000107885 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 16 17 17 18 18 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 12 16 45 20 48 20 6 7 8 26 13 14 9 11 27 10 28 29 12 16 15 30 31 15 32 17 33 34 35 36 37 38 20 19 18 39 19 21 40 22 41 42 23 43 44 24 46 47 25 49 50 51 52 53 1.4461 1.3674 1.3635 0.9722 1.3491 0.9811 1.2173 1.5592 1.5492 1.5408 1.1028 1.5408 1.5364 1.5135 1.5129 1.1008 1.5292 1.0947 1.0998 1.3987 1.4062 1.495 1.0947 1.0968 1.3405 1.0871 1.3993 1.096 1.0969 1.0939 1.0975 1.0934 1.0917 1.4657 1.3955 1.3931 1.0879 1.3908 1.4911 1.0876 1.5399 1.0982 1.0983 1.532 1.0974 1.0976 1.5292 1.0965 1.0967 1.5204 1.0961 1.0962 1.0947 1.0944 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A99 A100 A101 A102 6 16 20 6 6 6 7 7 8 1 1 1 5 5 13 5 5 5 9 9 11 5 5 5 10 10 28 7 7 12 8 8 8 15 15 30 7 7 15 1 1 9 6 6 6 33 33 34 6 6 6 36 36 37 10 10 11 2 2 9 12 12 18 17 17 19 16 16 18 3 3 4 18 18 18 22 22 41 21 21 21 23 23 43 22 22 22 24 24 46 23 23 23 25 25 49 24 24 24 51 51 52 1 2 3 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 10 10 10 10 10 10 11 11 11 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 12 45 48 7 8 26 8 26 26 5 13 14 13 14 14 9 11 27 11 27 27 10 28 29 28 29 29 12 16 16 15 30 31 30 31 31 15 32 32 9 17 17 33 34 35 34 35 35 36 37 38 37 38 38 11 20 20 9 19 19 18 39 39 19 21 21 18 40 40 4 15 15 22 41 42 41 42 42 23 43 44 43 44 44 24 46 47 46 47 47 25 49 50 49 50 50 51 52 53 52 53 53 116.9135 109.9801 112.0899 112.3631 116.9571 105.044 110.2664 105.3811 105.8013 109.8068 104.1988 107.2032 110.1173 117.2081 107.4812 110.4622 113.4939 106.4834 113.3991 106.4356 105.9629 114.9373 111.5899 107.2772 109.7761 107.5476 105.1312 121.6036 119.8999 118.4518 113.29 109.9909 106.8865 109.4068 110.9238 106.0755 122.8097 117.7295 119.4446 124.0347 115.4294 120.5066 110.8946 110.7933 112.3175 106.0756 108.6392 107.8724 110.1698 112.4521 112.4158 105.3156 107.1844 108.9325 124.343 118.0792 117.5745 122.8964 116.0458 120.9804 120.3392 119.6022 120.0586 119.7986 120.0712 120.1258 119.9176 120.4353 119.6364 125.9508 109.5644 124.4848 114.4193 109.4568 109.1251 109.1806 109.1985 105.0411 112.8054 109.3339 109.2322 109.5132 109.2376 106.5225 111.211 109.5553 109.4069 109.7523 109.6244 107.2032 111.4782 109.8481 109.8877 109.2429 109.0512 107.2317 111.011 110.2649 110.9847 108.0765 108.3069 108.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D155 12 12 12 6 6 45 45 48 48 7 7 7 8 8 8 26 26 26 6 6 6 8 8 8 26 26 26 6 6 6 7 7 7 26 26 26 1 1 1 5 5 5 14 14 14 1 1 1 5 5 5 13 13 13 5 5 11 11 27 27 5 5 9 9 27 27 5 5 5 28 28 28 29 29 29 7 7 16 16 7 7 12 12 8 8 30 30 31 31 7 7 32 32 1 1 9 9 10 10 11 11 2 2 9 9 12 12 39 39 17 17 21 21 17 17 17 19 19 19 18 18 18 41 41 41 42 42 42 21 21 21 43 43 43 44 44 44 22 22 22 46 46 46 47 47 47 23 23 23 49 49 49 50 50 50 1 1 1 1 1 2 2 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 6 6 6 12 12 16 16 20 20 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 15 15 15 15 15 15 15 15 15 15 17 17 17 17 20 20 20 20 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 5 13 14 9 17 9 19 4 15 1 13 14 1 13 14 1 13 14 9 11 27 9 11 27 9 11 27 10 28 29 10 28 29 10 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 12 16 12 16 12 16 15 32 15 32 15 32 15 30 31 15 30 31 15 30 31 1 17 1 17 2 19 2 19 11 20 11 20 11 20 10 20 10 20 18 39 18 39 3 4 3 4 18 40 18 40 19 21 19 21 16 40 16 40 22 41 42 22 41 42 23 43 44 23 43 44 23 43 44 24 46 47 24 46 47 24 46 47 25 49 50 25 49 50 25 49 50 51 52 53 51 52 53 51 52 53 46.5277 164.4462 -81.8063 -18.7234 163.2451 -179.3767 -2.5526 -0.0193 179.9604 -57.4604 -171.6383 65.13 173.5299 59.352 -63.8796 56.5916 -57.5863 179.182 38.8491 -89.7884 154.0216 171.2606 42.6232 -73.5668 -74.9965 156.366 40.176 76.923 -48.9003 -163.5503 -53.079 -178.9023 66.4478 -166.5535 67.6232 -47.0268 -65.1938 52.3232 173.0361 52.5109 170.028 -69.2592 -178.7432 -61.2261 59.4867 -49.7776 67.3688 -169.2495 -173.6971 -56.5507 66.8311 61.7357 178.882 -57.7362 -10.8846 166.6439 117.8042 -64.6673 -126.0872 51.4414 -17.59 163.883 -144.707 36.766 98.9059 -79.6211 35.7922 -86.9964 158.2719 162.5482 39.7595 -74.9722 -83.5843 153.6271 38.8954 -0.5137 177.4228 -178.0769 -0.1404 -1.4563 -178.128 176.1496 -0.522 -8.3351 170.9819 114.7762 -65.9068 -128.5439 50.7731 -0.547 -179.8672 177.9558 -1.3644 178.8272 -1.0881 0.7206 -179.1947 -29.3429 150.6371 150.021 -29.999 -176.2819 2.5267 0.6078 179.4164 -0.6369 -179.8726 179.278 0.0423 -0.0221 -178.8403 179.2132 0.395 89.2301 -147.877 -33.4325 -90.0031 32.8898 147.3343 -177.287 60.604 -55.6024 59.6708 -62.4383 -178.6447 -54.6642 -176.7733 67.0203 178.9542 -59.5419 57.7102 -59.0377 62.4662 179.7183 57.2727 178.7766 -63.9713 -178.4146 60.3492 -57.3934 60.1966 -61.0396 -178.7822 -57.2981 -178.5342 63.7231 60.3409 -179.9149 -60.1698 -178.0711 -58.327 61.4182 -61.1674 58.5768 178.3219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 17135 LenP2D= 52777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.49D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00235 0.00243 0.00279 0.00337 0.00376 0.00490 0.00513 0.00558 0.00732 0.01071 0.01246 0.01297 0.01466 0.01686 0.01692 0.01833 0.02083 0.02118 0.02137 0.02152 0.02181 0.02197 0.02325 0.02365 0.02857 0.03398 0.03461 0.03516 0.03550 0.03674 0.03936 0.04192 0.04610 0.04651 0.04772 0.04797 0.04865 0.04988 0.05221 0.05394 0.05425 0.05435 0.05546 0.05579 0.05610 0.05614 0.05654 0.05750 0.05776 0.05891 0.06942 0.08318 0.08430 0.08435 0.08510 0.08720 0.09316 0.09441 0.09500 0.10034 0.12205 0.12230 0.12268 0.12280 0.12905 0.14517 0.15630 0.15837 0.15920 0.15965 0.15999 0.16000 0.16000 0.16001 0.16005 0.16024 0.16052 0.16076 0.16206 0.16229 0.17315 0.18539 0.19681 0.21525 0.21691 0.21838 0.22004 0.22107 0.22528 0.23240 0.23944 0.23987 0.24288 0.24731 0.25098 0.25478 0.26133 0.26742 0.27243 0.27731 0.28518 0.28810 0.28941 0.29223 0.29482 0.29638 0.30015 0.30549 0.30735 0.31444 0.32284 0.33273 0.33409 0.33605 0.33712 0.33848 0.33898 0.33941 0.33963 0.33989 0.34001 0.34039 0.34071 0.34088 0.34109 0.34117 0.34220 0.34274 0.34277 0.34298 0.34323 0.34375 0.34581 0.34657 0.35060 0.35110 0.35244 0.35290 0.37493 0.40148 0.42007 0.44608 0.45348 0.46131 0.47329 0.48420 0.49806 0.51332 0.52537 0.52850 0.55288 0.88340 RFO step: Lambda=-5.69268405D-09. 1 2 0.00058398 0.00000020 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 A99 A100 A101 A102 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 D155 2.86619 2.65098 2.67101 1.86833 2.67042 1.88051 2.37519 2.95233 2.93826 2.93196 2.09696 2.90289 2.91558 2.88635 2.87369 2.10497 2.92523 2.08897 2.09468 2.68079 2.67841 2.86909 2.09279 2.08956 2.58128 2.07198 2.67648 2.08665 2.08533 2.08587 2.08670 2.08258 2.08263 2.80736 2.66414 2.66570 2.06827 2.68208 2.87549 2.07579 2.93728 2.09516 2.09234 2.91905 2.09569 2.09471 2.92126 2.09876 2.09826 2.91804 2.09625 2.09582 2.09087 2.08924 2.09101 2.03377 1.93013 1.88701 1.95865 2.03270 1.81256 1.91322 1.86871 1.86589 1.86113 1.79737 1.85374 1.94844 2.04239 1.93927 1.94038 1.97285 1.87406 1.97814 1.85408 1.83382 2.01379 1.92844 1.85934 1.91596 1.88588 1.85218 2.12447 2.11787 2.03775 1.95845 1.94440 1.91225 1.90710 1.90984 1.82709 2.16458 2.04095 2.07672 2.13711 2.02247 2.12330 1.93731 1.91242 1.93564 1.88835 1.89875 1.89013 1.89845 1.95242 1.94604 1.88735 1.88986 1.88789 2.14768 2.08507 2.05037 2.01889 2.12714 2.13704 2.10290 2.06717 2.11308 2.07375 2.10967 2.09952 2.09150 2.09957 2.09212 2.10594 1.94951 2.22772 1.97207 1.91961 1.91546 1.89351 1.89731 1.86247 1.96751 1.90643 1.90311 1.91307 1.91549 1.85476 1.97559 1.90954 1.90853 1.90673 1.90621 1.85323 1.97125 1.90559 1.90495 1.91185 1.91246 1.85404 1.93713 1.94616 1.93729 1.88129 1.87791 1.88128 0.88131 2.93439 -1.30902 -0.34909 2.81911 -3.12404 0.00128 0.00123 3.13877 -1.07239 -3.02300 0.99843 2.98576 1.03516 -1.22660 0.93994 -1.01067 3.01076 0.71833 -1.52939 2.73950 3.00558 0.75786 -1.25643 -1.25962 2.77584 0.76156 1.27850 -0.90747 -2.91188 -0.96867 3.12854 1.12413 -2.98846 1.10876 -0.89565 -1.17486 0.90970 2.99542 0.81565 2.90020 -1.29726 3.13023 -1.06840 1.01732 -0.99876 1.08489 -3.08162 -3.07356 -0.98990 1.12678 0.94355 3.02720 -1.13930 -0.15153 2.90288 2.09337 -1.13541 -2.18498 0.86943 -0.32705 2.86139 -2.55515 0.63329 1.71115 -1.38360 0.67555 -1.46916 2.80065 2.86795 0.72324 -1.29013 -1.40264 2.73583 0.72246 -0.04751 3.06595 -3.10573 0.00773 0.04866 -3.07657 3.10721 -0.01801 -0.19205 2.96193 1.97357 -1.15564 -2.31852 0.83545 0.02736 -3.12638 3.12122 -0.03253 3.11754 -0.03282 0.00233 3.13516 0.01046 -3.13553 -3.11943 0.01776 -3.10613 0.03656 0.01809 -3.12241 -0.00273 -3.12069 -3.13532 0.02990 -0.00714 3.13336 3.11096 -0.03172 1.70754 -2.45696 -0.41305 -1.41008 0.70861 2.75252 3.13763 1.00642 -1.01362 1.00426 -1.12695 3.13619 -1.01476 3.13722 1.11717 -3.13884 -1.00803 1.01493 -1.01137 1.11944 -3.14079 1.01940 -3.13297 -1.11001 -3.13975 1.01186 -1.00786 1.01106 -1.12052 -3.14024 -1.00903 -3.14061 1.12285 1.04559 -3.13984 -1.04198 -3.10954 -1.01178 1.08608 -1.08208 1.01568 3.11353 0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 0.00001 0.00010 0.00011 0.00011 0.00008 0.00010 0.00009 0.00010 0.00011 0.00011 -0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00004 -0.00005 0.00001 -0.00006 -0.00008 -0.00008 -0.00011 -0.00008 -0.00010 0.00000 0.00003 0.00001 0.00004 0.00000 0.00003 -0.00001 0.00002 -0.00022 -0.00020 -0.00024 -0.00022 0.00005 0.00005 -0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00076 0.00074 0.00072 0.00075 0.00074 0.00072 -0.00015 -0.00013 -0.00014 -0.00014 -0.00011 -0.00013 -0.00012 -0.00010 -0.00011 0.00014 0.00014 0.00014 0.00013 0.00013 0.00014 0.00012 0.00013 0.00013 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 2.86633 2.65094 2.67099 1.86834 2.67050 1.88051 2.37513 2.95230 2.93827 2.93197 2.09696 2.90288 2.91556 2.88636 2.87369 2.10497 2.92523 2.08898 2.09468 2.68081 2.67841 2.86908 2.09280 2.08956 2.58128 2.07198 2.67649 2.08665 2.08533 2.08588 2.08670 2.08259 2.08263 2.80740 2.66414 2.66570 2.06827 2.68208 2.87549 2.07579 2.93726 2.09517 2.09234 2.91907 2.09570 2.09471 2.92126 2.09877 2.09826 2.91806 2.09625 2.09582 2.09087 2.08924 2.09101 2.03375 1.93015 1.88701 1.95866 2.03269 1.81259 1.91319 1.86872 1.86588 1.86109 1.79733 1.85368 1.94849 2.04242 1.93931 1.94037 1.97284 1.87406 1.97816 1.85407 1.83384 2.01378 1.92843 1.85934 1.91596 1.88589 1.85219 2.12446 2.11786 2.03777 1.95843 1.94439 1.91227 1.90711 1.90984 1.82709 2.16460 2.04093 2.07673 2.13713 2.02247 2.12327 1.93731 1.91244 1.93562 1.88836 1.89874 1.89013 1.89845 1.95243 1.94603 1.88735 1.88988 1.88786 2.14767 2.08511 2.05034 2.01889 2.12715 2.13703 2.10291 2.06718 2.11306 2.07375 2.10968 2.09951 2.09150 2.09956 2.09213 2.10595 1.94947 2.22776 1.97210 1.91959 1.91546 1.89349 1.89732 1.86246 1.96750 1.90644 1.90313 1.91306 1.91550 1.85476 1.97560 1.90954 1.90853 1.90673 1.90621 1.85324 1.97125 1.90559 1.90494 1.91186 1.91246 1.85404 1.93712 1.94616 1.93728 1.88129 1.87791 1.88129 0.88134 2.93445 -1.30897 -0.34909 2.81911 -3.12415 0.00111 0.00123 3.13878 -1.07244 -3.02301 0.99829 2.98575 1.03518 -1.22671 0.93992 -1.01065 3.01065 0.71836 -1.52936 2.73952 3.00559 0.75786 -1.25644 -1.25962 2.77583 0.76153 1.27840 -0.90755 -2.91197 -0.96875 3.12848 1.12406 -2.98853 1.10870 -0.89571 -1.17488 0.90970 2.99542 0.81559 2.90017 -1.29730 3.13029 -1.06832 1.01740 -0.99888 1.08479 -3.08175 -3.07358 -0.98992 1.12673 0.94338 3.02705 -1.13949 -0.15149 2.90288 2.09339 -1.13542 -2.18493 0.86944 -0.32702 2.86140 -2.55512 0.63331 1.71117 -1.38359 0.67565 -1.46905 2.80076 2.86803 0.72334 -1.29004 -1.40254 2.73594 0.72257 -0.04755 3.06592 -3.10573 0.00774 0.04864 -3.07652 3.10716 -0.01800 -0.19211 2.96185 1.97348 -1.15574 -2.31860 0.83535 0.02737 -3.12636 3.12123 -0.03250 3.11753 -0.03279 0.00232 3.13518 0.01024 -3.13573 -3.11967 0.01754 -3.10608 0.03660 0.01807 -3.12243 -0.00272 -3.12069 -3.13535 0.02987 -0.00713 3.13337 3.11097 -0.03171 1.70829 -2.45622 -0.41233 -1.40933 0.70935 2.75324 3.13748 1.00629 -1.01376 1.00412 -1.12707 3.13606 -1.01488 3.13712 1.11707 -3.13870 -1.00789 1.01508 -1.01124 1.11957 -3.14065 1.01952 -3.13285 -1.10988 -3.13973 1.01188 -1.00785 1.01107 -1.12051 -3.14023 -1.00902 -3.14060 1.12286 1.04556 -3.13987 -1.04201 -3.10956 -1.01180 1.08606 -1.08210 1.01566 3.11352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000003 0.003271 0.000584 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.124552e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 14 15 16 17 17 18 18 19 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 12 16 45 20 48 20 6 7 8 26 13 14 9 11 27 10 28 29 12 16 15 30 31 15 32 17 33 34 35 36 37 38 20 19 18 39 19 21 40 22 41 42 23 43 44 24 46 47 25 49 50 51 52 53 1.5167 1.4028 1.4134 0.9887 1.4131 0.9951 1.2569 1.5623 1.5549 1.5515 1.1097 1.5361 1.5429 1.5274 1.5207 1.1139 1.548 1.1054 1.1085 1.4186 1.4174 1.5183 1.1075 1.1057 1.366 1.0964 1.4163 1.1042 1.1035 1.1038 1.1042 1.1021 1.1021 1.4856 1.4098 1.4106 1.0945 1.4193 1.5216 1.0985 1.5543 1.1087 1.1072 1.5447 1.109 1.1085 1.5459 1.1106 1.1103 1.5442 1.1093 1.1091 1.1064 1.1056 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A99 A100 A101 A102 6 16 20 6 6 6 7 7 8 1 1 1 5 5 13 5 5 5 9 9 11 5 5 5 10 10 28 7 7 12 8 8 8 15 15 30 7 7 15 1 1 9 6 6 6 33 33 34 6 6 6 36 36 37 10 10 11 2 2 9 12 12 18 17 17 19 16 16 18 3 3 4 18 18 18 22 22 41 21 21 21 23 23 43 22 22 22 24 24 46 23 23 23 25 25 49 24 24 24 51 51 52 1 2 3 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 10 10 10 10 10 10 11 11 11 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 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 12 45 48 7 8 26 8 26 26 5 13 14 13 14 14 9 11 27 11 27 27 10 28 29 28 29 29 12 16 16 15 30 31 30 31 31 15 32 32 9 17 17 33 34 35 34 35 35 36 37 38 37 38 38 11 20 20 9 19 19 18 39 39 19 21 21 18 40 40 4 15 15 22 41 42 41 42 42 23 43 44 43 44 44 24 46 47 46 47 47 25 49 50 49 50 50 51 52 53 52 53 53 116.5266 110.5885 108.1179 112.2225 116.4651 103.8523 109.6192 107.0695 106.9074 106.6348 102.9816 106.2116 111.6376 117.0205 111.112 111.1757 113.0361 107.3758 113.3393 106.2311 105.07 115.3817 110.4912 106.5321 109.7762 108.053 106.1222 121.7233 121.3449 116.7547 112.2111 111.4058 109.5636 109.2688 109.4256 104.6844 124.0216 116.9378 118.9875 122.4471 115.8788 121.656 110.9997 109.5736 110.9042 108.1945 108.7903 108.2963 108.7729 111.8657 111.4998 108.1369 108.2811 108.168 123.0528 119.4659 117.4777 115.6739 121.8762 122.4431 120.4873 118.4404 121.0704 118.817 120.8753 120.2938 119.8339 120.2964 119.8696 120.6617 111.6987 127.6392 112.9911 109.9854 109.7476 108.49 108.7081 106.7117 112.7301 109.2306 109.0404 109.6111 109.7497 106.2701 113.1932 109.4086 109.351 109.2474 109.2177 106.1824 112.9445 109.1823 109.1455 109.5411 109.5758 106.2284 110.9895 111.5068 110.9983 107.79 107.5961 107.7896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D154 12 12 12 6 6 45 45 48 48 7 7 7 8 8 8 26 26 26 6 6 6 8 8 8 26 26 26 6 6 6 7 7 7 26 26 26 1 1 1 5 5 5 14 14 14 1 1 1 5 5 5 13 13 13 5 5 11 11 27 27 5 5 9 9 27 27 5 5 5 28 28 28 29 29 29 7 7 16 16 7 7 12 12 8 8 30 30 31 31 7 7 32 32 1 1 9 9 10 10 11 11 2 2 9 9 12 12 39 39 17 17 21 21 17 17 17 19 19 19 18 18 18 41 41 41 42 42 42 21 21 21 43 43 43 44 44 44 22 22 22 46 46 46 47 47 47 23 23 23 49 49 49 50 50 1 1 1 1 1 2 2 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 6 6 6 12 12 16 16 20 20 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 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 15 15 15 15 15 15 15 15 15 15 17 17 17 17 20 20 20 20 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 5 13 14 9 17 9 19 4 15 1 13 14 1 13 14 1 13 14 9 11 27 9 11 27 9 11 27 10 28 29 10 28 29 10 28 29 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 12 16 12 16 12 16 15 32 15 32 15 32 15 30 31 15 30 31 15 30 31 1 17 1 17 2 19 2 19 11 20 11 20 11 20 10 20 10 20 18 39 18 39 3 4 3 4 18 40 18 40 19 21 19 21 16 40 16 40 22 41 42 22 41 42 23 43 44 23 43 44 23 43 44 24 46 47 24 46 47 24 46 47 25 49 50 25 49 50 25 49 50 51 52 53 51 52 53 51 52 50.4951 168.1284 -75.0014 -20.0016 161.5232 -178.9944 0.0734 0.0706 179.8384 -61.4436 -173.205 57.2059 171.0714 59.31 -70.2791 53.8545 -57.9069 172.504 41.1573 -87.6278 156.962 172.2072 43.4221 -71.9881 -72.1708 159.0441 43.6339 73.2526 -51.9941 -166.8384 -55.5009 179.2524 64.4081 -171.226 63.5274 -51.3169 -67.3146 52.1218 171.6248 46.7331 166.1694 -74.3276 179.3488 -61.2148 58.2882 -57.225 62.1595 -176.5636 -176.1018 -56.7173 64.5596 54.0615 173.446 -65.2771 -8.6818 166.323 119.9412 -65.054 -125.1904 49.8144 -18.7384 163.9455 -146.399 36.2848 98.0417 -79.2745 38.7063 -84.1767 160.4656 164.3214 41.4384 -73.9193 -80.3655 156.7515 41.3938 -2.7224 175.6659 -177.9452 0.4431 2.7877 -176.2743 178.0299 -1.0321 -11.0035 169.7061 113.0772 -66.2132 -132.8416 47.868 1.5679 -179.1286 178.8325 -1.8639 178.6217 -1.8804 0.1334 179.6312 0.5995 -179.6527 -178.73 1.0177 -177.9683 2.0946 1.0362 -178.9009 -0.1562 -178.8024 -179.6408 1.7131 -0.4092 179.5282 178.2451 -1.8175 97.8347 -140.7735 -23.6661 -80.7915 40.6003 157.7077 179.7729 57.6634 -58.0764 57.5398 -64.5697 179.6905 -58.1414 179.7492 64.0094 -179.8422 -57.7558 58.1514 -57.9474 64.139 -179.9538 58.4075 -179.5061 -63.5989 -179.8943 57.9754 -57.7462 57.9293 -64.201 -179.9226 -57.8134 -179.9437 64.3347 59.9078 -179.8995 -59.7012 -178.1634 -57.9707 62.2276 -61.9986 58.1941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 316.2222999999998 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5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.0952 -0.3684 1.4724 1.5207 -130.6410 -144.3432 -152.5532 -10.5760 2.3705 5.1767 11.8715 -1.8308 -10.0407 -10.5760 2.3705 5.1767 195.0949 43.6437 9.8279 8.7262 28.9167 -7.4640 15.9465 -8.3328 18.6608 1.2392 -13810.8720 -2243.8940 -776.4912 419.5116 -197.1817 -15.6011 68.9044 18.0687 10.4940 -2679.7363 -2592.6143 -535.1597 13.6783 18.0015 -11.5376 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:25,13,14,24,23,22,21,10,8,19,17,11,18,15,7,5,16,12,9,20,6,2,3,4,1/E:(2,3)/CRV:10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,24.1/rA:53OOOO1CCCCC3CC3C3CCC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s7;s1s9;s6;s6;s10s11;s2s9;s12;s17;s16s18;s3s4s15;s18;s21;s22;s23;s24;s5;s7;s8;s8;s10;s10;s11;s13;s13;s13;s14;s14;s14;s17;s19;s21;s21;s22;s22;s2;s23;s23;s3;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4628544 0.0871628 0.0783033 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= 283 284 284 284 285 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 17001 LenP2D= 52247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.98D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 283 283 283 283 283 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1115.87444419860 -1116.08737324006 -0.212929041460 -1116.32736059273 -0.239987352673 -1114.87250086920 1.454859723534 -1116.28958899242 -1.417088123224 -1116.46324836565 -0.173659373228 -1116.46352400440 -0.000275638747 -1116.46404495776 -0.000520953361 -1116.46414325525 -0.000098297495 -1116.46412649068 0.000016764574 -1116.46413423299 -0.000007742306 -1116.46413043483 0.000003798153 -1116.46413608584 -0.000005651009 -1116.46413628493 -0.000000199084 -1116.46413628937 -0.000000004445 -1116.46413628995 -0.000000000576 -1116.46413629003 -0.000000000083 -1116.46413629003 0.000000000002 -1116.46413629 18 1.112489185071e+03 -7.062164896017e+03 2.604128277224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.74610031e-02 -1.44948143e-01 5.79273983e-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 51 52 53 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010762563 -0.014846212 0.001051615 0.039432853 0.009806586 0.017668908 0.039996142 -0.003799310 0.010002354 -0.007961385 0.046238003 -0.039073664 -0.002400295 0.001011235 0.002034786 0.032329339 -0.018103734 -0.002433737 0.002393833 -0.002553602 0.000759882 -0.004445406 0.000796155 0.000570202 0.018918601 0.013818845 0.007478311 0.001643913 -0.008442612 0.006649355 -0.018461303 -0.002936326 0.002402483 -0.016462014 0.009065224 -0.002336099 -0.005456603 -0.001958378 0.003314079 -0.002627868 0.007690771 -0.004859686 0.008197205 -0.006166439 0.002854160 -0.024774223 -0.012987816 -0.010798132 -0.004838290 -0.007140171 -0.003226626 -0.006769244 -0.003006226 -0.003414431 -0.002927378 -0.000202845 -0.001505343 -0.021173019 -0.031621564 0.022471984 -0.008840747 0.001504979 -0.007511655 0.002019701 0.000850214 -0.004473212 0.006240530 -0.001969803 0.007877317 -0.001290332 0.001395021 -0.005046152 -0.005782892 -0.001017884 0.003023980 -0.004251480 -0.004722695 0.001311717 -0.000062334 0.003475266 0.007314127 0.000571118 -0.006841661 -0.000897850 -0.001708942 0.002559543 0.005407046 0.003970347 -0.002761669 -0.007523806 0.006199881 0.003792182 -0.001472191 -0.003222532 0.004968972 -0.001910655 -0.001095906 -0.000916609 0.006728699 -0.002102419 0.000067681 -0.005569721 0.005584112 0.000474653 -0.000282752 -0.003360047 -0.006087194 -0.000587639 0.001489685 0.007759825 0.000906942 0.006847858 0.000068364 0.001116726 -0.000097368 -0.004308277 -0.002333402 -0.003440030 0.007231855 0.000298379 -0.002727051 0.006965684 -0.000605144 -0.002654627 -0.005286442 -0.003985976 0.001116190 0.004066726 0.005976804 0.001892299 -0.006250681 0.002476939 -0.006980632 0.011334439 0.001367526 -0.002249512 0.007280465 -0.003457851 -0.001258120 -0.004294183 -0.006782055 0.007264805 0.007817026 -0.005629667 0.002205528 0.004051535 0.006610981 0.003329418 -0.006454705 0.003346445 -0.001561585 -0.004039656 -0.005896916 -0.007284618 -0.001620681 0.003562606 -0.002612594 0.006246127 -0.002969984 0.046238003 0.010003368 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1116.49116328494 -1116.49117775530 -0.000014470368 -1116.49117766587 0.000000089437 -1116.49117778169 -0.000000115818 -1116.49117778473 -0.000000003040 -1116.49117778710 -0.000000002376 -1116.49117778722 -0.000000000118 -1116.49117778726 -0.000000000045 -1116.49117779 8 1.110875515290e+03 -7.005136122654e+03 2.576612644236e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801195 -18.793937 -18.776925 -18.753015 -10.025808 -9.966404 -9.965286 -9.956827 -9.920678 -9.918791 -9.912963 -9.912678 -9.912108 -9.908782 -9.902230 -9.901770 -9.897542 -9.895128 -9.889670 -9.889370 -9.888340 -9.887187 -9.887174 -9.883170 -9.879302 -1.003662 -0.970392 -0.954544 -0.922163 -0.782054 -0.774702 -0.731519 -0.726625 -0.710931 -0.684378 -0.681315 -0.658089 -0.649051 -0.625576 -0.608994 -0.602495 -0.572443 -0.563811 -0.552210 -0.541771 -0.526204 -0.512325 -0.491565 -0.481017 -0.463024 -0.451252 -0.446482 -0.433970 -0.420130 -0.415839 -0.408115 -0.403477 -0.399930 -0.391631 -0.380863 -0.379821 -0.377483 -0.373292 -0.369230 -0.362658 -0.361071 -0.352585 -0.348536 -0.342891 -0.342735 -0.338379 -0.333710 -0.330142 -0.323758 -0.320149 -0.315033 -0.314160 -0.309454 -0.305252 -0.302717 -0.286538 -0.283388 -0.282008 -0.280129 -0.274153 -0.268839 -0.267605 -0.258910 -0.245441 -0.223539 -0.221984 -0.195879 -0.183546 -0.078414 -0.027373 -0.018393 0.027712 0.032223 0.046328 0.058449 0.067497 0.084817 0.087675 0.092656 0.096037 0.101501 0.105446 0.108033 0.112254 0.126597 0.128165 0.130763 0.137770 0.140445 0.141620 0.144641 0.145817 0.153721 0.157345 0.159905 0.161057 0.162993 0.167536 0.169868 0.173490 0.175907 0.179767 0.181217 0.182201 0.182945 0.186395 0.189707 0.198804 0.204210 0.212215 0.212858 0.219440 0.227722 0.230972 0.231861 0.234731 0.238798 0.244272 0.245786 0.247516 0.255439 0.259181 0.267069 0.275033 0.277762 0.284719 0.285808 0.293505 0.298439 0.300404 0.304895 0.311641 0.316100 0.318809 0.327028 0.328354 0.331064 0.342108 0.347474 0.355364 0.359607 0.363239 0.368196 0.370124 0.375234 0.387769 0.391034 0.397508 0.405235 0.407897 0.409934 0.414075 0.417032 0.426828 0.432385 0.434133 0.437126 0.445456 0.449420 0.459678 0.461324 0.472019 0.474983 0.481916 0.486356 0.497522 0.502051 0.507450 0.520304 0.523128 0.531036 0.542586 0.549496 0.563474 0.572807 0.581432 0.585979 0.594669 0.601915 0.607470 0.622629 0.631995 0.652298 0.654775 0.662758 0.676908 0.684542 0.693375 0.715962 0.740350 0.749490 0.762514 0.774739 0.785684 0.800355 0.803680 0.818770 0.835831 0.846702 0.856731 0.862240 0.880229 0.887591 0.895736 0.913318 0.921407 0.941347 0.947699 0.955018 0.974148 0.991107 0.999122 1.009190 1.011390 1.014843 1.023063 1.032434 1.034730 1.060981 1.070195 1.072331 1.081295 1.083609 1.084825 1.098401 1.114061 1.121686 1.136212 1.146345 1.148299 1.151021 1.159167 1.171555 1.185725 1.191090 1.202808 1.214131 1.229778 1.234261 1.248934 1.261516 1.277589 1.314833 1.327286 1.337999 1.362903 1.375678 1.399169 1.425368 1.493452 1.499716 1.558752 1.592979 1.726454 1.739335 1.860674 22.324056 22.406914 22.509370 22.523718 22.565995 22.571536 22.602489 22.605984 22.608412 22.642918 22.651927 22.656271 22.668954 22.679786 22.685294 22.701484 22.703398 22.728040 22.746752 22.770577 22.811656 41.471059 41.523063 41.552959 41.607840 29.116282 29.116868 29.115694 29.117220 15.956790 15.961022 15.955220 15.954602 15.956377 15.954161 15.953507 15.955550 15.957190 15.952742 15.957330 15.956574 15.953190 15.956719 15.958128 15.953044 15.958952 15.955128 15.958257 15.954954 15.957742 2.502023 2.572271 2.461745 2.849262 1.516756 1.469664 1.453421 1.548397 1.423263 1.538983 1.421641 1.727742 1.559287 1.352261 1.460999 1.636408 1.533227 1.648952 1.643314 1.484398 1.592717 1.192403 1.611694 1.436251 1.366153 1.398815 1.217481 1.353712 1.171684 1.118505 1.577036 1.634069 1.428210 1.251498 1.271732 1.209511 1.447783 1.197563 1.250392 1.273823 1.181460 1.361431 1.261258 1.393239 1.335761 1.484728 1.409008 1.617831 1.375335 1.393159 1.360973 1.339590 1.455061 1.648800 1.570631 1.171191 1.335122 1.333134 1.381468 1.029308 1.721278 2.153581 1.851046 1.751092 2.364807 1.501489 1.567186 1.740501 1.841391 1.597404 1.690400 1.684316 1.693120 1.574569 2.188868 1.247744 1.180019 0.954477 1.321942 1.282056 1.332562 1.158677 1.252921 1.230009 1.319075 1.270674 1.268263 1.455058 1.857000 1.285264 1.154241 1.154075 1.403084 1.141488 1.165335 1.395966 1.594620 1.262212 1.616897 1.372746 1.256798 0.874322 1.273540 1.334923 1.374737 1.671887 1.459311 1.320377 1.516794 1.366938 1.318830 1.429264 1.571815 1.718592 1.459945 1.473704 1.693261 1.405263 1.478163 1.546648 1.493126 1.332269 1.523437 1.240262 1.645749 1.526342 1.578750 1.654875 1.366737 1.322826 1.380407 1.448260 1.503860 1.554109 1.541154 1.497508 1.683835 1.637534 1.839910 1.508345 1.884149 1.773019 1.743256 1.949900 1.818845 1.912274 2.037762 2.065482 2.039704 2.063274 2.049224 2.093660 2.081764 2.484000 2.093043 2.232949 2.128437 1.867585 2.518791 2.422564 1.826643 2.054470 2.085052 1.886501 1.911311 2.355798 2.386308 2.134448 2.202479 1.909999 1.798648 2.109717 1.833749 2.136245 2.455901 2.345547 2.291475 2.367778 2.290370 2.398855 2.443576 2.682273 1.881766 2.379782 2.500644 2.268161 2.049434 2.103876 2.181217 2.126071 2.395186 2.375867 2.452901 2.535484 2.547266 2.561219 2.571784 2.544934 2.947984 3.083579 2.462440 2.771448 2.898012 2.930012 2.961727 2.983190 2.906494 2.975316 2.904278 3.030156 2.888794 2.711554 2.957339 2.887635 2.942902 2.793396 2.934471 2.947901 2.867335 2.830494 2.758401 2.871677 2.644735 2.587364 2.784180 2.692803 2.849816 2.703539 2.878914 2.734447 2.847630 2.750870 2.903572 2.587839 2.856920 2.905298 2.838028 2.736445 2.734244 2.814927 2.956427 2.860484 2.949556 2.910170 2.880240 2.928644 2.883310 3.030267 2.947310 2.942410 2.912127 3.354241 4.691722 5.124978 5.096413 5.473215 57.409202 57.406379 57.417906 57.419829 57.409268 57.406701 57.407655 57.402900 57.407269 57.400871 57.393631 57.393697 57.393966 57.381818 57.379065 57.381065 57.400522 57.397217 57.395395 57.399642 57.386113 105.853058 105.845356 105.841813 105.839861 1.110875515290D+03 PT11156.300S Tue Aug 1 01:31:44 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13225 0.85936 0.93947 0.91293 1.04218 1.11048 1.31288 0.20329 0.27961 0.45999 1.13219 0.85955 0.94120 0.88232 1.21085 1.02369 1.26089 0.41319 0.22660 0.48150 1.13229 0.85943 0.95159 0.86849 1.02777 1.21538 1.23911 0.21451 0.43554 0.46591 1.13246 0.85923 0.97255 0.83831 1.26968 1.08999 1.04745 0.42851 0.28734 0.29368 1.17428 0.81400 0.71417 0.63625 0.88678 0.86547 0.88118 0.07279 0.02867 0.08442 1.17447 0.81387 0.74558 0.47938 0.69268 0.91361 0.90261 -0.02819 0.02157 -0.01991 1.17420 0.81395 0.71675 0.64906 0.86991 0.88018 0.91958 0.03985 -0.01599 0.16740 1.17423 0.81414 0.71915 0.65725 0.85923 0.91966 0.90373 0.07532 0.21731 0.18494 1.17417 0.81387 0.73819 0.37725 0.89557 0.90020 0.86455 -0.03317 -0.06301 0.19219 1.17418 0.81415 0.72179 0.64240 0.91785 0.87685 0.91546 0.17434 0.09837 0.17874 1.17442 0.81376 0.75223 0.60348 0.91085 0.92131 0.75934 0.04984 0.21726 0.16746 1.17433 0.81371 0.77057 0.30163 0.93087 0.80618 0.84188 -0.03233 0.05362 0.14743 1.17421 0.81419 0.72639 0.70173 0.92942 0.86562 0.93350 0.22769 0.14878 0.25552 1.17418 0.81420 0.72391 0.70189 0.92361 0.94145 0.87310 0.20865 0.23557 0.16190 1.17429 0.81393 0.75136 0.39759 0.92607 0.87950 0.82656 -0.07395 -0.11343 0.15042 1.17434 0.81376 0.76964 0.32413 0.92500 0.83710 0.80937 -0.00868 -0.02124 0.15181 1.17423 0.81397 0.73998 0.56863 0.90244 0.92584 0.84362 0.22049 0.20163 0.27174 1.17435 0.81388 0.75938 0.34803 0.90527 0.91485 0.78751 -0.14625 -0.29893 0.08584 1.17421 0.81396 0.73473 0.58199 0.89940 0.91865 0.86563 0.19433 0.27107 0.29851 1.17450 0.81382 0.80691 0.19611 0.83153 0.85418 0.81843 0.13740 0.16222 0.15588 1.17421 0.81410 0.72197 0.68542 0.87414 0.93255 0.89570 0.07988 0.24286 0.17113 1.17429 0.81418 0.72762 0.60278 0.86049 0.92304 0.88251 0.05084 0.21556 0.13784 1.17427 0.81422 0.72656 0.59595 0.86742 0.91794 0.88740 0.04234 0.18947 0.13063 1.17426 0.81426 0.72608 0.58995 0.86529 0.92092 0.88883 0.04305 0.20071 0.14760 1.17422 0.81433 0.72680 0.66908 0.88435 0.92274 0.91571 0.14827 0.23182 0.21458 0.51865 0.24688 0.51274 0.22971 0.52009 0.24927 0.51774 0.26809 0.51965 0.25402 0.51311 0.22990 0.51421 0.19172 0.51428 0.25618 0.51164 0.25031 0.51570 0.26959 0.51175 0.25103 0.51491 0.22692 0.51734 0.26548 0.51608 0.22070 0.51970 0.25655 0.51839 0.27670 0.51769 0.27186 0.51883 0.27400 0.51814 0.26754 0.49031 0.14548 0.51908 0.28642 0.51878 0.28692 0.47924 0.14171 0.51950 0.27862 0.51932 0.27759 0.51563 0.27186 0.51625 0.26571 0.51572 0.27265 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 51 52 53 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.252449 -0.431964 -0.410006 -0.219195 -0.158017 0.304334 -0.214895 -0.524966 0.140187 -0.514133 -0.369940 0.192105 -0.777058 -0.758462 0.267658 0.224777 -0.662578 0.656074 -0.752470 0.049007 -0.591953 -0.389170 -0.346212 -0.370942 -0.701889 0.234471 0.257544 0.230635 0.214177 0.226330 0.256990 0.294079 0.229547 0.238049 0.214716 0.237219 0.258172 0.217183 0.263223 0.223746 0.204907 0.210450 0.207169 0.214321 0.364214 0.194496 0.194302 0.379056 0.201880 0.203098 0.212512 0.218043 0.211629 0.00000 -9.96640 -9.96529 -9.95683 -9.92068 -9.91879 -9.91296 -9.91268 -9.91211 -9.90878 -9.90223 -9.90177 -9.89754 -9.89513 -9.88967 -9.88937 -9.88834 -9.88719 -9.88717 -9.88317 -9.87930 -1.00366 -0.97039 -0.95454 -0.92216 -0.78205 -0.77470 -0.73152 -0.72663 -0.71093 -0.68438 -0.68131 -0.65809 -0.64905 -0.62558 -0.60899 -0.60250 -0.57244 -0.56381 -0.55221 -0.54177 -0.52620 -0.51233 -0.49156 -0.48102 -0.46302 -0.45125 -0.44648 -0.43397 -0.42013 -0.41584 -0.40811 -0.40348 -0.39993 -0.39163 -0.38086 -0.37982 -0.37748 -0.37329 -0.36923 -0.36266 -0.36107 -0.35259 -0.34854 -0.34289 -0.34274 -0.33838 -0.33371 -0.33014 -0.32376 -0.32015 -0.31503 -0.31416 -0.30945 -0.30525 -0.30272 -0.28654 -0.28339 -0.28201 -0.28013 -0.27415 -0.26884 -0.26760 -0.25891 -0.24544 -0.22354 -0.22198 -0.19588 -0.18355 -0.07841 -0.02737 -0.01839 0.02771 0.03222 0.04633 0.05845 0.06750 0.08482 0.08768 0.09266 0.09604 0.10150 0.10545 0.10803 0.11225 0.12660 0.12817 0.13076 0.13777 0.14045 0.14162 0.14464 0.14582 0.15372 0.15735 0.15991 0.16106 0.16299 0.16754 0.16987 0.17349 0.17591 0.17977 0.18122 0.18220 0.18295 0.18640 0.18971 0.19880 0.20421 0.21221 0.21286 0.21944 0.22772 0.23097 0.23186 0.23473 0.23880 0.24427 0.24579 0.24752 0.25544 0.25918 0.26707 0.27503 0.27776 0.28472 0.28581 0.29350 0.29844 0.30040 0.30489 0.31164 0.31610 0.31881 0.32703 0.32835 0.33106 0.34211 0.34747 0.35536 0.35961 0.36324 0.36820 0.37012 0.37523 0.38777 0.39103 0.39751 0.40524 0.40790 0.40993 0.41408 0.41703 0.42683 0.43238 0.43413 0.43713 0.44546 0.44942 0.45968 0.46132 0.47202 0.47498 0.48192 0.48636 0.49752 0.50205 0.50745 0.52030 0.52313 0.53104 0.54259 0.54950 0.56347 0.57281 0.58143 0.58598 0.59467 0.60192 0.60747 0.62263 0.63199 0.65230 0.65478 0.66276 0.67691 0.68454 0.69338 0.71596 0.74035 0.74949 0.76251 0.77474 0.78568 0.80035 0.80368 0.81877 0.83583 0.84670 0.85673 0.86224 0.88023 0.88759 0.89574 0.91332 0.92141 0.94135 0.94770 0.95502 0.97415 0.99111 0.99912 1.00919 1.01139 1.01484 1.02306 1.03243 1.03473 1.06098 1.07020 1.07233 1.08130 1.08361 1.08483 1.09840 1.11406 1.12169 1.13621 1.14635 1.14830 1.15102 1.15917 1.17155 1.18572 1.19109 1.20281 1.21413 1.22978 1.23426 1.24893 1.26152 1.27759 1.31483 1.32729 1.33800 1.36290 1.37568 1.39917 1.42537 1.49345 1.49972 1.55875 1.59298 1.72645 1.73933 1.86067 22.32406 22.40691 22.50937 22.52372 22.56600 22.57154 22.60249 22.60598 22.60841 22.64292 22.65193 22.65627 22.66895 22.67979 22.68529 22.70148 22.70340 22.72804 22.74675 22.77058 22.81166 41.47106 41.52306 41.55296 41.60784 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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0.47427 0.14759 0.51411 0.29077 0.51402 0.28801 0.51088 0.27865 0.51131 0.27248 0.51093 0.27962 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 51 52 53 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.280885 -0.454111 -0.436013 -0.248920 -0.166890 0.308504 -0.205992 -0.498941 0.155344 -0.505465 -0.334744 0.185109 -0.764292 -0.740721 0.258935 0.157692 -0.650239 0.620584 -0.651279 0.055445 -0.572909 -0.383861 -0.334350 -0.360053 -0.694455 0.236840 0.257404 0.224238 0.210520 0.228299 0.245884 0.300508 0.228754 0.238000 0.211168 0.230984 0.255054 0.223385 0.258393 0.225201 0.201028 0.209332 0.203678 0.211058 0.360363 0.185630 0.189405 0.378143 0.195128 0.197969 0.210467 0.216219 0.209452 0.00000 -3.15233272e-01 -3.37620967e-01 4.01174630e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8012 -0.8581 1.0197 1.5550 -136.6833 -148.6651 -149.3480 -13.8061 1.1301 3.2458 8.2155 -3.7663 -4.4492 -13.8061 1.1301 3.2458 127.0295 28.4658 2.5147 -9.1401 11.1668 -16.8208 30.5406 2.9103 14.1813 -7.7454 -14604.4041 -2366.3353 -771.8772 373.0522 -219.3399 -73.9869 44.8188 -37.8705 -23.5443 -2875.6147 -2614.8152 -514.2746 -41.3642 -5.9858 40.0574 0 -1116.4911778 7.544E-9 7.917E-6 6.10801,-2.8001344,-3.3078756,-10.2645071,0.840173,2.4131785 C01 [X(C21H28O4)] -0.3152333 -0.337621 0.4011746 @ -0.000033046 0.000013224 -0.000005724 -0.000006613 -0.000013271 0.000002540 0.000015106 -0.000003981 0.000006003 0.000007546 -0.000020726 0.000014395 -0.000007127 -0.000004868 -0.000005210 0.000047243 0.000000626 0.000001194 0.000004921 0.000006835 0.000002838 -0.000001605 0.000001243 0.000001043 -0.000004137 0.000007708 0.000000179 -0.000000065 0.000003627 0.000000094 0.000000069 -0.000001653 0.000004977 0.000005399 -0.000022215 -0.000004422 -0.000007240 -0.000002026 -0.000006520 -0.000008243 0.000002756 -0.000002812 0.000000005 -0.000016009 0.000009739 0.000008798 0.000011048 0.000008013 0.000003890 0.000001329 -0.000000914 0.000001821 0.000006503 -0.000000185 -0.000005767 -0.000007537 0.000001034 -0.000023957 0.000046288 -0.000008523 -0.000001850 -0.000000489 0.000003103 0.000003993 -0.000002646 -0.000002674 -0.000000834 -0.000000183 -0.000001082 -0.000000212 -0.000002676 -0.000000774 -0.000003298 -0.000001934 -0.000001838 0.000000476 -0.000002104 -0.000001103 -0.000002210 -0.000004016 0.000002286 -0.000000080 -0.000001778 -0.000003345 -0.000000971 -0.000002294 0.000000030 0.000000809 0.000001018 -0.000001691 -0.000000391 -0.000000105 -0.000000218 -0.000001715 0.000001104 0.000004217 0.000002204 0.000000136 -0.000006535 0.000002655 0.000001963 -0.000006664 0.000001717 0.000002347 -0.000005263 0.000001279 0.000004752 -0.000001542 0.000001198 0.000005177 0.000001137 0.000002745 0.000005723 0.000000585 -0.000000791 0.000001486 -0.000003530 -0.000000160 0.000000295 0.000004165 0.000000860 0.000002239 0.000001911 -0.000000865 0.000000518 -0.000001432 -0.000000607 -0.000002216 0.000002446 0.000000042 -0.000002984 -0.000002020 -0.000000570 0.000001525 0.000005574 -0.000000316 -0.000000365 0.000000556 0.000000117 -0.000000953 -0.000002485 0.000000558 0.000004907 0.000005532 -0.000000863 -0.000003874 0.000000481 0.000000668 -0.000004106 -0.000002881 0.000000770 -0.000002020 -0.000003480 -0.000000957 -0.000005148 -0.000001474 -0.000000399 -0.000002205 0.000000267 316.2222999999998 AuxInfo=1/0/N:25,13,14,24,23,22,21,10,8,19,17,11,18,15,7,5,16,12,9,20,6,2,3,4,1/E:(2,3)/CRV:10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,24.1/rA:53OOOO1CCCCC3CC3C3CCC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s7;s1s9;s6;s6;s10s11;s2s9;s12;s17;s16s18;s3s4s15;s18;s21;s22;s23;s24;s5;s7;s8;s8;s10;s10;s11;s13;s13;s13;s14;s14;s14;s17;s19;s21;s21;s22;s22;s2;s23;s23;s3;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000107885 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H28O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2222999999998 0 1 AuxInfo=1/0/N:25,13,14,24,23,22,21,10,8,19,17,11,18,15,7,5,16,12,9,20,6,2,3,4,1/E:(2,3)/CRV:10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,24.1/rA:53OOOO1CCCCC3CC3C3CCC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s7;s1s9;s6;s6;s10s11;s2s9;s12;s17;s16s18;s3s4s15;s18;s21;s22;s23;s24;s5;s7;s8;s8;s10;s10;s11;s13;s13;s13;s14;s14;s14;s17;s19;s21;s21;s22;s22;s2;s23;s23;s3;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1579.inp" -scrdir="/scratch/" chk=000107885-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000107885 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 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| 0.000152 0.000037 0.090211 0.023712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.560056e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2201.1567671072 306 712 306 93 93 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 53 53 53 1.00e+00 60 F C21H28O4 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 0 0 0 316.2222999999998 AuxInfo=1/0/N:25,13,14,24,23,22,21,10,8,19,17,11,18,15,7,5,16,12,9,20,6,2,3,4,1/E:(2,3)/CRV:10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,24.1/rA:53OOOO1CCCCC3CC3C3CCC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s7;s8;s7;s1s9;s6;s6;s10s11;s2s9;s12;s17;s16s18;s3s4s15;s18;s21;s22;s23;s24;s5;s7;s8;s8;s10;s10;s11;s13;s13;s13;s14;s14;s14;s17;s19;s21;s21;s22;s22;s2;s23;s23;s3;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4628544 0.0871628 0.0783033 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= 21321 NPrTT= 107562 LenC2= 17001 LenP2D= 52247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 3.98D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 283 283 283 283 283 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1115.93607217755 -1116.13215861109 -0.196086433544 -1116.30931801112 -0.177159400030 -1114.65160683515 1.657711175970 -1116.29632852410 -1.644721688951 -1116.49015480133 -0.193826277228 -1116.48983732362 0.000317477714 -1116.49101728772 -0.001179964104 -1116.49109992333 -0.000082635611 -1116.49110626952 -0.000006346188 -1116.49113772716 -0.000031457638 -1116.49114285903 -0.000005131868 -1116.49113764395 0.000005215075 -1116.49114450357 -0.000006859615 -1116.49114475799 -0.000000254426 -1116.49114476134 -0.000000003351 -1116.49114476176 -0.000000000420 -1116.49114476178 -0.000000000018 -1116.49114476182 -0.000000000040 -1116.49114476 19 1.110875705479e+03 -7.005136407910e+03 2.576612790562e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303748 IEndB= 303748 NGot= 939524096 MDV= 939330931 LenX= 939330931 LenY= 939236854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523256 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 4.57D+02 9.42D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 1.47D+02 2.49D+00. 159 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 5.56D-01 6.57D-02. 159 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 2.28D-04 1.17D-03. 91 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 2.42D-08 1.25D-05. 7 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 2.59D-12 1.11D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 1.97D-15 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 737 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.220 -8.033 231.143 -6.407 -1.979 168.892 498.293 -23.461 445.968 -18.752 -16.539 296.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8907.500S Tue Aug 1 02:09:22 2017 -18.80120 -18.79394 -18.77692 -18.75301 -10.02580 -9.96641 -9.96529 -9.95682 -9.92067 -9.91878 -9.91295 -9.91267 -9.91211 -9.90878 -9.90223 -9.90177 -9.89754 -9.89513 -9.88967 -9.88937 -9.88834 -9.88719 -9.88717 -9.88317 -9.87930 -1.00366 -0.97039 -0.95454 -0.92216 -0.78205 -0.77470 -0.73152 -0.72662 -0.71093 -0.68438 -0.68131 -0.65809 -0.64905 -0.62558 -0.60899 -0.60249 -0.57244 -0.56381 -0.55221 -0.54177 -0.52620 -0.51232 -0.49156 -0.48102 -0.46302 -0.45125 -0.44648 -0.43397 -0.42013 -0.41584 -0.40811 -0.40348 -0.39993 -0.39163 -0.38086 -0.37982 -0.37748 -0.37329 -0.36923 -0.36266 -0.36107 -0.35258 -0.34854 -0.34289 -0.34274 -0.33838 -0.33371 -0.33014 -0.32376 -0.32015 -0.31503 -0.31416 -0.30945 -0.30525 -0.30272 -0.28654 -0.28339 -0.28201 -0.28013 -0.27415 -0.26884 -0.26760 -0.25891 -0.24544 -0.22354 -0.22198 -0.19588 -0.18355 -0.07841 -0.02737 -0.01839 0.02772 0.03223 0.04633 0.05845 0.06750 0.08482 0.08768 0.09266 0.09604 0.10151 0.10544 0.10803 0.11226 0.12660 0.12817 0.13076 0.13777 0.14045 0.14163 0.14464 0.14582 0.15373 0.15735 0.15991 0.16106 0.16299 0.16754 0.16988 0.17349 0.17591 0.17977 0.18122 0.18220 0.18295 0.18640 0.18971 0.19881 0.20421 0.21222 0.21286 0.21944 0.22773 0.23097 0.23187 0.23473 0.23880 0.24428 0.24579 0.24752 0.25544 0.25917 0.26707 0.27503 0.27777 0.28472 0.28580 0.29350 0.29845 0.30041 0.30490 0.31164 0.31611 0.31881 0.32702 0.32836 0.33107 0.34211 0.34748 0.35536 0.35962 0.36325 0.36819 0.37012 0.37524 0.38779 0.39104 0.39751 0.40525 0.40790 0.40994 0.41409 0.41703 0.42683 0.43238 0.43413 0.43714 0.44545 0.44942 0.45968 0.46133 0.47203 0.47499 0.48193 0.48636 0.49753 0.50207 0.50745 0.52032 0.52313 0.53105 0.54260 0.54950 0.56348 0.57280 0.58144 0.58598 0.59466 0.60192 0.60748 0.62262 0.63200 0.65230 0.65479 0.66276 0.67691 0.68455 0.69337 0.71597 0.74035 0.74949 0.76252 0.77475 0.78569 0.80037 0.80368 0.81878 0.83583 0.84670 0.85673 0.86224 0.88024 0.88759 0.89574 0.91332 0.92140 0.94136 0.94770 0.95502 0.97415 0.99111 0.99912 1.00919 1.01139 1.01484 1.02307 1.03243 1.03474 1.06098 1.07020 1.07234 1.08130 1.08361 1.08483 1.09840 1.11406 1.12169 1.13621 1.14635 1.14830 1.15103 1.15917 1.17155 1.18572 1.19108 1.20280 1.21413 1.22978 1.23426 1.24893 1.26150 1.27759 1.31484 1.32729 1.33799 1.36291 1.37567 1.39917 1.42536 1.49345 1.49972 1.55876 1.59298 1.72645 1.73933 1.86068 22.32406 22.40692 22.50937 22.52372 22.56600 22.57154 22.60249 22.60599 22.60841 22.64292 22.65193 22.65627 22.66895 22.67979 22.68530 22.70148 22.70340 22.72804 22.74676 22.77058 22.81166 41.47106 41.52306 41.55296 41.60785 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 51 52 53 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.280951 -0.454106 -0.436010 -0.248932 -0.166889 0.308442 -0.205768 -0.499114 0.155341 -0.505350 -0.334895 0.185221 -0.764270 -0.740687 0.258998 0.157612 -0.650345 0.620629 -0.651244 0.055442 -0.572893 -0.383874 -0.334352 -0.360047 -0.694458 0.236838 0.257338 0.224299 0.210535 0.228281 0.245872 0.300523 0.228766 0.237993 0.211201 0.230957 0.255027 0.223372 0.258415 0.225211 0.201025 0.209328 0.203677 0.211060 0.360374 0.185629 0.189406 0.378143 0.195127 0.197966 0.210467 0.216221 0.209451 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O C C C C C C C C C C C C C C C C C C C C C -0.280951 -0.093732 -0.057867 -0.248932 0.069949 0.308442 0.051570 -0.064280 0.155341 -0.031197 -0.034372 0.185221 -0.086310 -0.031332 0.258998 0.157612 -0.391930 0.620629 -0.426033 0.055442 -0.162541 0.030863 0.040682 0.033045 -0.058319 0.00000 3.10822347e-01 3.26170380e-01 4.13886240e-01 3.37220341e+02 -8.03307881e+00 2.31143452e+02 -6.40690461e+00 -1.97917452e+00 1.68892285e+02 -9.9945 -0.0010 -0.0007 -0.0002 4.7448 6.7551 21.2408 26.9842 51.2981 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.3874 26.8511 51.0691 52.0203 56.1914 58.3083 75.5584 95.2075 110.4622 127.2744 150.3887 162.7919 189.9955 202.9186 204.7421 210.8274 227.1105 228.8142 243.0518 257.5180 264.3113 270.2325 300.0751 308.7851 328.9677 336.7948 364.0954 369.7041 381.1317 391.4848 417.8304 435.0809 454.2878 470.7374 492.8977 496.3042 541.6269 553.4023 588.2158 595.9737 599.3115 614.4930 630.4727 655.2684 686.2178 705.8504 716.6975 726.5213 754.5288 760.2273 781.2217 801.8474 809.9885 821.4718 838.3568 871.5777 891.0141 894.0965 922.4219 930.3816 939.2971 953.2881 954.9178 967.4392 980.0046 984.3067 1000.4611 1005.6267 1010.4491 1044.9904 1046.8687 1077.3612 1087.9394 1091.5588 1110.4464 1119.1876 1124.5879 1133.0537 1145.0451 1167.7970 1175.6028 1190.5115 1196.2137 1201.8011 1209.0028 1234.2961 1238.8526 1249.6446 1258.3322 1267.7296 1275.5537 1283.7901 1291.2494 1295.5831 1298.4874 1307.1789 1320.4790 1326.0493 1339.3882 1349.0722 1353.3147 1367.0562 1377.1635 1383.6646 1388.8558 1395.5168 1399.7331 1418.6144 1454.3330 1463.5469 1464.5846 1465.9511 1467.6703 1473.8815 1475.2811 1476.6276 1482.7556 1482.7766 1489.4639 1490.6895 1504.5738 1588.7759 1625.5361 1628.5832 1658.4399 2921.6503 2952.5088 2966.1753 2970.3371 2972.1903 2976.4816 2978.4018 2986.3228 2991.7619 2992.0728 2993.7889 3001.5335 3012.7954 3026.7628 3034.6692 3047.7637 3048.3140 3068.6063 3071.4990 3091.8870 3094.0283 3098.8683 3107.0583 3108.6421 3143.8136 3153.9844 3522.3533 3588.7620 4.6686 4.9062 2.1803 3.5948 5.2161 5.5692 3.9231 2.3166 4.4757 1.8036 3.5508 3.2442 3.3355 2.4218 3.4084 1.8006 1.1437 3.8056 3.1414 2.8598 3.6310 1.1706 2.1969 3.5964 2.8255 3.5225 1.5033 2.8386 2.8381 2.7830 2.8296 3.2408 4.9486 3.9468 4.4779 4.1649 4.7521 5.9307 3.7151 4.1165 1.5020 3.1199 3.3478 4.7833 3.7221 3.9570 2.9523 1.0698 1.1385 4.1630 1.9396 3.9865 3.2633 1.8048 1.2715 1.5296 2.2236 2.6291 2.0096 2.0514 1.6485 1.5404 1.4997 2.1933 3.7715 2.9579 3.0672 3.0839 1.9055 1.9364 3.0864 2.3677 2.3462 1.3239 2.2840 1.4877 1.9625 1.7896 1.7151 1.5692 1.4311 1.6156 1.6368 1.8604 1.4491 2.0259 1.3180 1.5524 1.3526 1.7687 2.0590 1.0814 1.1399 1.6017 1.8969 1.4227 2.1583 1.9489 1.6726 1.6657 1.6347 1.3560 1.9519 1.2564 1.2157 6.5921 1.2323 3.5917 1.0589 1.0591 1.0735 1.0787 1.0799 1.0700 1.0646 1.0450 1.0709 1.0777 1.0941 1.0600 3.6753 7.3376 8.1438 7.8958 7.7963 1.0803 1.0590 1.0591 1.0574 1.0384 1.0731 1.0602 1.0644 1.0977 1.0678 1.0431 1.0370 1.1004 1.1030 1.0924 1.0995 1.1044 1.1006 1.0994 1.0997 1.0995 1.0990 1.0912 1.0990 1.0911 1.0918 1.0639 1.0660 0.0011 0.0021 0.0034 0.0057 0.0097 0.0112 0.0132 0.0124 0.0322 0.0172 0.0473 0.0507 0.0709 0.0588 0.0842 0.0472 0.0348 0.1174 0.1093 0.1117 0.1495 0.0504 0.1166 0.2020 0.1802 0.2354 0.1174 0.2286 0.2429 0.2513 0.2911 0.3615 0.6017 0.5153 0.6410 0.6044 0.8214 1.0701 0.7573 0.8614 0.3179 0.6941 0.7840 1.2101 1.0327 1.1616 0.8935 0.3327 0.3819 1.4176 0.6974 1.5102 1.2614 0.7176 0.5265 0.6846 1.0401 1.2383 1.0074 1.0462 0.8569 0.8248 0.8058 1.2095 2.1341 1.6885 1.8088 1.8375 1.1463 1.2459 1.9929 1.6192 1.6362 0.9294 1.6593 1.0980 1.4624 1.3536 1.3249 1.2608 1.1653 1.3491 1.3800 1.5831 1.2480 1.8185 1.1918 1.4283 1.2618 1.6748 1.9738 1.0501 1.1198 1.5840 1.8844 1.4323 2.2173 2.0191 1.7679 1.7862 1.7640 1.4930 2.1812 1.4173 1.3816 7.5639 1.4225 4.2587 1.3195 1.3366 1.3567 1.3658 1.3705 1.3695 1.3652 1.3425 1.3872 1.3960 1.4301 1.3878 4.9019 10.9127 12.6786 12.3387 12.6340 5.4331 5.4390 5.4901 5.4968 5.4047 5.6012 5.5415 5.5928 5.7886 5.6324 5.5084 5.5047 5.8846 5.9539 5.9273 6.0174 6.0465 6.1063 6.1108 6.1940 6.2015 6.2179 6.2067 6.2573 6.3534 6.3989 7.7773 8.0894 0.0981 0.1872 0.4955 1.0918 0.0397 0.6767 1.3267 0.0386 0.2303 0.0074 0.4096 0.8414 1.5554 0.2082 0.7221 0.0628 0.0418 0.5705 0.9217 4.9310 0.5741 0.0345 1.5110 4.7488 0.6139 2.1105 87.7327 22.0022 11.7617 5.1314 2.7490 4.0899 7.3770 4.0493 10.7057 3.5085 2.6182 1.3402 11.6534 20.8291 56.5355 36.5775 25.8295 15.6250 15.2910 46.2416 3.9810 8.8780 1.1199 3.7103 4.5094 15.2938 5.8657 27.5499 0.1791 23.6499 7.2758 16.7242 29.0636 19.3142 9.0240 18.3377 9.8754 12.5905 13.3590 157.1789 47.5224 57.3302 53.8533 11.2503 6.0674 0.1764 90.8461 9.6783 50.5836 75.9350 215.2351 11.8094 15.1140 74.3020 22.1489 1.7824 3.5875 18.0108 43.5305 2.1772 7.6283 21.7268 2.8352 9.5781 21.4087 0.7131 3.7807 2.8740 59.7033 34.0738 17.3598 5.0056 5.6040 14.5683 1.3436 3.2893 9.0071 24.9009 10.6543 10.2657 26.5516 63.6959 5.6757 6.9027 0.0162 0.2671 14.9620 2.8601 9.0170 11.5622 7.4672 1.0113 23.2986 19.5209 32.6591 101.5874 231.4328 165.5804 46.2440 7.6420 11.5892 18.0445 17.0730 40.1749 12.8017 102.9462 17.5799 2.3390 29.7207 42.0075 13.4306 2.8744 8.4177 27.8532 30.2062 72.8374 91.2899 55.3788 7.9998 20.7715 33.3726 16.4696 28.5065 1.5290 3.9187 36.3988 32.1139 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.05 0.06 0.03 0.04 0.08 0.07 0.06 -0.11 -0.07 0.11 -0.06 -0.02 -0.06 0.02 0.00 -0.06 0.02 0.00 -0.02 0.04 0.03 -0.07 -0.02 -0.03 -0.01 0.07 0.05 -0.03 -0.05 -0.04 0.02 0.00 0.02 -0.03 0.08 0.04 -0.10 0.02 -0.01 -0.02 0.00 0.00 0.02 -0.04 -0.02 0.02 0.09 0.06 -0.03 0.10 0.04 -0.01 0.11 0.04 0.02 0.11 0.06 0.07 -0.07 -0.03 -0.01 0.12 0.01 0.02 0.01 0.00 0.00 -0.07 -0.04 0.04 -0.17 -0.06 0.02 -0.28 -0.09 -0.09 0.05 0.01 -0.02 0.05 0.03 -0.10 -0.03 -0.04 -0.08 -0.01 -0.03 -0.02 -0.07 -0.05 -0.03 -0.07 -0.06 0.06 0.01 0.03 -0.12 0.03 -0.01 -0.10 0.02 -0.01 -0.10 -0.01 -0.03 -0.02 0.01 0.00 0.01 0.01 0.01 -0.02 -0.02 -0.02 -0.05 0.10 0.03 0.04 0.12 0.06 -0.05 0.15 -0.06 -0.01 0.17 0.06 -0.02 0.00 -0.03 0.09 0.01 0.04 0.06 0.09 0.08 -0.07 -0.07 -0.06 0.04 -0.06 -0.02 0.09 -0.12 -0.08 -0.01 -0.16 -0.06 0.13 -0.16 -0.04 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