Gaussian 09 GINC-KIMIK2063 CBGUSER 000231900 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 266.23139999999984 0 1 AuxInfo=1/0/N:22,21,18,15,14,13,12,9,7,6,20,19,3,17,16,8,2,4,5,11,10,1/CRV:11.3,12.3,14.3,15.3,20.3,21.3/rA:57NCCCCCCCCC3C3CCCCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s6;s4;s7;s5;s8s10;s9;s12;s13;s14;s10;s11;s15;s16;s17s19;s18;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5614.inp" -scrdir="/scratch/" chk=000231900.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231900 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R56 R57 R58 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 21 21 21 22 22 22 2 4 5 3 23 24 6 25 26 8 27 28 10 29 30 7 31 32 9 33 34 11 35 36 12 37 38 11 16 17 13 39 40 14 41 42 15 43 44 18 45 46 19 47 20 48 21 49 50 20 51 52 22 53 54 55 56 57 1.5018 1.4988 1.4999 1.5388 1.1135 1.112 1.5339 1.1065 1.1078 1.5368 1.1109 1.1111 1.5085 1.1183 1.115 1.5338 1.1102 1.1063 1.5348 1.1067 1.1069 1.5006 1.1064 1.1137 1.5346 1.1074 1.107 1.4068 1.4035 1.4025 1.5347 1.107 1.1069 1.5347 1.1071 1.107 1.5347 1.1071 1.107 1.5345 1.107 1.1071 1.3964 1.0883 1.3964 1.088 1.5352 1.1069 1.1069 1.3986 1.0878 1.0879 1.5272 1.1076 1.1076 1.0956 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A103 A104 A105 A106 A107 A108 A109 A110 A111 2 2 4 1 1 1 3 3 23 2 2 2 6 6 25 1 1 1 8 8 27 1 1 1 10 10 29 3 3 3 7 7 31 6 6 6 9 9 33 4 4 4 11 11 35 7 7 7 12 12 37 5 5 11 8 8 10 9 9 9 13 13 39 12 12 12 14 14 41 13 13 13 15 15 43 14 14 14 18 18 45 10 10 19 11 11 20 15 15 15 21 21 49 16 16 20 17 17 19 18 18 18 22 22 53 21 21 21 55 55 56 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 5 5 3 23 24 23 24 24 6 25 26 25 26 26 8 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 9 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 11 16 16 10 17 17 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 18 45 46 45 46 46 19 47 47 20 48 48 21 49 50 49 50 50 20 51 51 19 52 52 22 53 54 53 54 54 55 56 57 56 57 57 110.2104 111.0042 111.4907 111.7392 107.4114 112.7633 108.7981 109.2901 106.6244 112.1844 110.4269 108.517 109.835 109.9341 105.7324 108.3406 113.2463 108.3705 110.0578 109.5283 107.2401 114.1819 105.5554 112.5434 108.8057 108.5032 106.9203 111.5845 109.2885 109.9353 110.368 110.2133 105.2583 111.3038 110.0044 109.9029 109.859 109.7774 105.8489 111.2788 109.7635 109.3753 111.4618 108.4912 106.3212 111.4926 109.7814 109.8653 109.9104 109.912 105.7178 122.128 118.39 119.4802 119.7898 120.3795 119.8218 111.4283 109.8535 109.8771 109.8534 109.8734 105.8015 111.457 109.844 109.8655 109.8748 109.8808 105.7616 111.4476 109.8624 109.8727 109.855 109.8635 105.784 111.4481 109.8556 109.8464 109.881 109.8765 105.7773 120.4047 119.9985 119.5966 120.2949 119.9147 119.7903 111.497 109.9559 109.9501 109.7862 109.7819 105.7075 120.0224 119.9359 120.0416 119.976 119.9761 120.0479 111.7264 109.8521 109.8476 109.7103 109.7079 105.826 111.1879 111.601 111.5971 107.4323 107.428 107.367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D156 D157 D158 D159 D160 D161 D162 4 4 4 5 5 5 2 2 2 5 5 5 2 2 2 4 4 4 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 1 1 29 29 30 30 3 3 3 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 4 4 35 35 36 36 7 7 7 37 37 37 38 38 38 5 5 16 16 5 5 11 11 8 8 10 10 9 9 9 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 10 10 47 47 11 11 48 48 15 15 15 49 49 49 50 50 50 16 16 51 51 18 18 18 53 53 53 54 54 54 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 22 3 23 24 3 23 24 8 27 28 8 27 28 10 29 30 10 29 30 6 25 26 6 25 26 6 25 26 7 31 32 7 31 32 7 31 32 11 35 36 11 35 36 11 35 36 11 16 11 16 11 16 9 33 34 9 33 34 9 33 34 12 37 38 12 37 38 12 37 38 10 17 10 17 10 17 13 39 40 13 39 40 13 39 40 8 17 8 17 19 47 19 47 20 48 20 48 14 41 42 14 41 42 14 41 42 15 43 44 15 43 44 15 43 44 18 45 46 18 45 46 18 45 46 21 49 50 21 49 50 21 49 50 20 51 20 51 19 52 19 52 22 53 54 22 53 54 22 53 54 17 52 17 52 55 56 57 55 56 57 55 56 57 -169.49 -50.2407 66.9368 66.4876 -174.2631 -57.0855 171.7827 -65.8295 53.0215 -64.4767 57.9111 176.7621 163.0457 -77.4952 38.7779 39.7558 159.2149 -84.512 61.0625 -61.8184 -177.2779 -57.3633 179.7557 64.2962 -173.4245 63.6945 -51.7649 179.7606 -57.8949 57.1625 -57.025 65.3196 -179.623 58.9154 -178.7401 -63.6827 56.5918 -179.5487 -63.26 -67.7197 56.1398 172.4286 174.6175 -61.523 54.7657 -7.9797 172.5091 -125.5902 54.8986 118.4221 -61.0891 179.678 -58.3165 57.8453 57.9556 179.9611 -63.8771 -57.8833 64.1222 -179.716 -179.99 -57.9461 57.906 57.9202 179.9642 -64.1837 -58.0844 63.9595 179.8116 -25.9861 155.0973 -148.8758 32.2075 94.3886 -84.5281 179.9509 57.9726 -58.0292 57.9815 -63.9969 -179.9986 -57.972 -179.9504 64.0479 1.5221 -179.5551 -178.9718 -0.0491 179.5483 -0.6223 0.0238 179.8533 178.9645 -0.9019 0.0481 -179.8182 179.9725 -58.0094 57.9318 -58.0491 63.969 179.9103 57.9504 179.9685 -64.0902 179.9847 57.9852 -57.998 57.9844 -64.0151 -179.9983 -57.9835 -179.983 64.0338 179.9833 57.9552 -58.0008 -58.013 179.959 64.003 57.9606 -64.0674 179.9766 -179.9992 -57.9893 58.0003 -57.9858 64.0241 -179.9863 58.0022 -179.9878 -63.9983 0.0029 179.9258 -179.8273 0.0957 -0.0214 -179.9691 179.8451 -0.1026 179.9943 57.9979 -58.0156 57.8863 -64.11 179.8765 -57.9082 -179.9045 64.082 -0.0042 179.9435 -179.927 0.0206 179.9949 -60.0679 60.0659 -57.9273 62.01 -177.8563 57.9244 177.8616 -62.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 341 342 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 57 57 57 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= 20503 NPrTT= 101143 LenC2= 14379 LenP2D= 43562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.01D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 341 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00278 0.00300 0.00305 0.00307 0.00307 0.00308 0.00310 0.00310 0.00322 0.00406 0.00468 0.00570 0.00730 0.01033 0.01274 0.01518 0.01644 0.02078 0.02088 0.02096 0.02119 0.02120 0.02127 0.03212 0.03353 0.03405 0.03406 0.03406 0.03407 0.03408 0.03420 0.03429 0.03452 0.03479 0.04230 0.04363 0.04570 0.04765 0.04766 0.04768 0.04769 0.04769 0.04770 0.04775 0.04788 0.04804 0.04868 0.05268 0.05455 0.05478 0.05566 0.06011 0.06445 0.08243 0.08405 0.08415 0.08432 0.08436 0.08439 0.08441 0.08442 0.08443 0.08446 0.08528 0.08730 0.09242 0.09344 0.09980 0.10226 0.11765 0.12255 0.12269 0.12281 0.12285 0.12288 0.12289 0.12290 0.12293 0.12321 0.12482 0.12948 0.15887 0.15998 0.16000 0.16000 0.16003 0.16006 0.16043 0.16810 0.17596 0.20035 0.21887 0.21891 0.21905 0.21907 0.21910 0.21910 0.21911 0.21942 0.22000 0.22100 0.22500 0.23508 0.23694 0.24282 0.24465 0.26259 0.28086 0.28909 0.28944 0.28987 0.28992 0.28996 0.29003 0.29013 0.29066 0.29235 0.29587 0.30645 0.31067 0.31502 0.31680 0.32020 0.32181 0.32227 0.32275 0.32400 0.32506 0.32515 0.32655 0.32718 0.32857 0.32861 0.32870 0.32893 0.32909 0.32914 0.32916 0.32917 0.32918 0.32920 0.32923 0.32927 0.32932 0.32934 0.32945 0.32965 0.32978 0.33023 0.33179 0.34057 0.34142 0.34213 0.34948 0.35033 0.35062 0.35092 0.35533 0.39993 0.41518 0.44461 0.45664 0.45759 0.46532 RFO step: Lambda=-1.67769405D-08. 1 2 0.00114196 0.00000086 0.00000062 0.00000018 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 R56 R57 R58 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 A103 A104 A105 A106 A107 A108 A109 A110 A111 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 D156 D157 D158 D159 D160 D161 D162 2.80369 2.80284 2.79646 2.91995 2.09339 2.12237 2.91777 2.09532 2.09667 2.90870 2.11962 2.08883 2.88106 2.08949 2.12720 2.91924 2.09249 2.09868 2.92058 2.09923 2.09885 2.87588 2.09259 2.09348 2.92047 2.09768 2.09814 2.68284 2.67816 2.67991 2.92044 2.09811 2.09843 2.92051 2.09807 2.09815 2.92074 2.09805 2.09829 2.92053 2.09821 2.09821 2.66562 2.07463 2.66610 2.07406 2.92165 2.09833 2.09817 2.67453 2.07073 2.07089 2.91798 2.09624 2.09632 2.08951 2.09109 2.09105 1.96584 1.95926 1.94067 1.98645 1.87215 1.93807 1.89428 1.90156 1.86694 1.98180 1.92574 1.87865 1.91326 1.91293 1.84624 1.91589 1.94927 1.88964 1.91535 1.91925 1.87381 1.97989 1.89950 1.93148 1.90194 1.89167 1.85508 1.97311 1.90182 1.90216 1.92302 1.90878 1.85084 1.97710 1.91157 1.90716 1.90482 1.90615 1.85293 1.94628 1.92158 1.89136 1.92376 1.90813 1.87085 1.97896 1.90698 1.90521 1.90810 1.90702 1.85336 2.11916 2.07930 2.08448 2.09318 2.11009 2.07988 1.97893 1.90689 1.90684 1.90746 1.90586 1.85369 1.97902 1.90734 1.90578 1.90713 1.90678 1.85360 1.97870 1.90718 1.90670 1.90730 1.90611 1.85369 1.97936 1.90603 1.90702 1.90668 1.90687 1.85367 2.11343 2.08151 2.08825 2.11509 2.07756 2.09053 1.97838 1.90799 1.90841 1.90522 1.90605 1.85364 2.08682 2.09692 2.09944 2.08667 2.09779 2.09872 1.97242 1.90415 1.90488 1.91233 1.91210 1.85421 1.94774 1.93662 1.93656 1.88141 1.88132 1.87737 -2.91637 -0.82078 1.21345 1.16020 -3.02740 -0.99317 2.90815 -1.24656 0.81288 -1.15848 0.96999 3.02943 3.02896 -1.13390 0.89847 0.80881 2.92914 -1.32168 1.03631 -1.11949 -3.12617 -1.04675 3.08063 1.07395 -3.07377 1.05361 -0.95307 -3.10741 -0.96298 1.04934 -0.94481 1.19962 -3.07125 1.07433 -3.06443 -1.05211 0.90475 3.04586 -1.19627 -1.24384 0.89727 2.93832 2.98190 -1.16017 0.88088 -0.25090 2.91501 -2.36985 0.79606 1.90159 -1.21569 -3.09891 -0.96805 1.05490 1.05167 -3.10066 -1.07770 -0.97620 1.15466 -3.10557 -3.11800 -0.98498 1.03485 1.03057 -3.11961 -1.09977 -0.98807 1.14495 -3.11841 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0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00003 -0.00004 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00002 -0.00003 0.00004 0.00004 0.00001 0.00069 0.00067 0.00066 0.00086 0.00084 0.00083 -0.00020 -0.00015 -0.00016 -0.00032 -0.00027 -0.00028 -0.00009 -0.00011 0.00001 0.00011 0.00009 0.00020 0.00011 -0.00002 -0.00003 0.00020 0.00007 0.00006 0.00008 -0.00005 -0.00007 0.00024 0.00030 0.00030 0.00036 0.00042 0.00042 0.00035 0.00040 0.00041 0.00028 0.00020 0.00034 0.00031 0.00024 0.00037 0.00018 0.00011 0.00024 0.00006 0.00009 0.00005 0.00008 0.00000 0.00002 0.00025 0.00023 0.00025 0.00018 0.00017 0.00018 0.00016 0.00015 0.00016 0.00033 0.00032 0.00034 0.00034 0.00032 0.00034 0.00033 0.00032 0.00034 -0.00010 -0.00020 -0.00014 -0.00024 -0.00024 -0.00034 0.00027 0.00029 0.00027 0.00027 0.00029 0.00027 0.00025 0.00027 0.00025 -0.00007 0.00003 -0.00009 0.00001 -0.00002 0.00002 0.00000 0.00004 0.00008 0.00009 -0.00002 -0.00001 0.00042 0.00039 0.00042 0.00039 0.00036 0.00039 0.00041 0.00039 0.00041 0.00021 0.00023 0.00021 0.00022 0.00025 0.00022 0.00020 0.00023 0.00021 0.00032 0.00032 0.00030 0.00028 0.00029 0.00026 0.00031 0.00031 0.00029 0.00008 0.00008 0.00011 0.00008 0.00008 0.00011 0.00009 0.00009 0.00013 0.00000 0.00002 -0.00004 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00016 0.00018 0.00012 0.00016 0.00018 0.00012 0.00013 0.00015 0.00009 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00002 -0.00004 -0.00006 -0.00004 -0.00006 -0.00001 0.00001 -0.00001 2.80376 2.80285 2.79646 2.91988 2.09337 2.12240 2.91783 2.09531 2.09666 2.90869 2.11962 2.08881 2.88108 2.08945 2.12722 2.91922 2.09247 2.09868 2.92057 2.09924 2.09886 2.87592 2.09257 2.09346 2.92045 2.09768 2.09814 2.68286 2.67816 2.67988 2.92042 2.09811 2.09844 2.92050 2.09807 2.09815 2.92073 2.09805 2.09830 2.92052 2.09822 2.09822 2.66561 2.07464 2.66608 2.07408 2.92165 2.09834 2.09817 2.67454 2.07072 2.07088 2.91801 2.09623 2.09631 2.08950 2.09109 2.09105 1.96572 1.95928 1.94060 1.98646 1.87206 1.93800 1.89430 1.90162 1.86701 1.98179 1.92580 1.87862 1.91333 1.91285 1.84624 1.91579 1.94924 1.88959 1.91546 1.91928 1.87384 1.97980 1.89955 1.93149 1.90194 1.89164 1.85514 1.97309 1.90187 1.90210 1.92305 1.90877 1.85085 1.97707 1.91158 1.90717 1.90481 1.90616 1.85293 1.94620 1.92169 1.89126 1.92368 1.90817 1.87095 1.97893 1.90700 1.90521 1.90809 1.90704 1.85337 2.11920 2.07926 2.08447 2.09314 2.11016 2.07986 1.97890 1.90688 1.90686 1.90747 1.90587 1.85370 1.97899 1.90735 1.90579 1.90712 1.90679 1.85361 1.97867 1.90717 1.90672 1.90730 1.90612 1.85370 1.97933 1.90604 1.90702 1.90669 1.90687 1.85368 2.11344 2.08147 2.08827 2.11512 2.07753 2.09054 1.97835 1.90801 1.90841 1.90523 1.90605 1.85366 2.08680 2.09693 2.09945 2.08667 2.09778 2.09874 1.97238 1.90415 1.90488 1.91233 1.91209 1.85425 1.94770 1.93660 1.93652 1.88145 1.88137 1.87738 -2.91568 -0.82011 1.21412 1.16106 -3.02656 -0.99233 2.90795 -1.24671 0.81272 -1.15881 0.96972 3.02915 3.02888 -1.13401 0.89848 0.80893 2.92923 -1.32147 1.03642 -1.11950 -3.12620 -1.04656 3.08071 1.07401 -3.07370 1.05356 -0.95313 -3.10717 -0.96268 1.04964 -0.94445 1.20003 -3.07082 1.07468 -3.06402 -1.05170 0.90502 3.04606 -1.19594 -1.24353 0.89751 2.93869 2.98208 -1.16006 0.88112 -0.25083 2.91510 -2.36980 0.79613 1.90158 -1.21567 -3.09866 -0.96782 1.05516 1.05185 -3.10049 -1.07752 -0.97604 1.15481 -3.10541 -3.11766 -0.98467 1.03518 1.03091 -3.11928 -1.09943 -0.98774 1.14526 -3.11807 -0.35905 2.79136 -2.49895 0.65146 1.73195 -1.40082 -3.11221 1.03889 -0.98220 1.03859 -1.09350 -3.11459 -0.98289 -3.11497 1.14712 0.03509 -3.11516 -3.13091 0.00202 3.11833 -0.02481 0.00059 3.14063 3.12962 -0.01339 -0.00322 3.13695 -3.13252 -1.00047 1.02019 -1.00077 1.13128 -3.13124 1.02011 -3.13103 -1.11037 -3.12428 1.02698 -0.99420 1.02672 -1.10520 -3.12638 -0.99436 -3.12629 1.13572 -3.13875 1.01366 -1.00704 -1.00690 -3.13767 1.12481 1.01402 -1.11675 -3.13745 -3.13255 -1.00290 1.01964 -1.00214 1.12751 -3.13314 1.01883 -3.13470 -1.11216 -0.00205 3.13910 3.14110 -0.00094 0.00177 3.14089 -3.13839 0.00073 3.14061 1.00870 -1.01045 1.00941 -1.12250 3.14154 -1.01027 3.14100 1.12186 0.00087 -3.13825 -3.14028 0.00379 -3.14114 -1.04249 1.04357 -1.01381 1.08483 -3.11229 1.01396 3.11261 -1.08451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.004355 0.001142 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.951271e-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 R56 R57 R58 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 20 21 21 21 22 22 22 2 4 5 3 23 24 6 25 26 8 27 28 10 29 30 7 31 32 9 33 34 11 35 36 12 37 38 11 16 17 13 39 40 14 41 42 15 43 44 18 45 46 19 47 20 48 21 49 50 20 51 52 22 53 54 55 56 57 1.4836 1.4832 1.4798 1.5452 1.1078 1.1231 1.544 1.1088 1.1095 1.5392 1.1217 1.1054 1.5246 1.1057 1.1257 1.5448 1.1073 1.1106 1.5455 1.1109 1.1107 1.5219 1.1074 1.1078 1.5454 1.11 1.1103 1.4197 1.4172 1.4181 1.5454 1.1103 1.1104 1.5455 1.1103 1.1103 1.5456 1.1102 1.1104 1.5455 1.1103 1.1103 1.4106 1.0978 1.4108 1.0975 1.5461 1.1104 1.1103 1.4153 1.0958 1.0959 1.5441 1.1093 1.1093 1.1057 1.1066 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|-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 A103 A104 A105 A106 A107 A108 A109 A110 A111 2 2 4 1 1 1 3 3 23 2 2 2 6 6 25 1 1 1 8 8 27 1 1 1 10 10 29 3 3 3 7 7 31 6 6 6 9 9 33 4 4 4 11 11 35 7 7 7 12 12 37 5 5 11 8 8 10 9 9 9 13 13 39 12 12 12 14 14 41 13 13 13 15 15 43 14 14 14 18 18 45 10 10 19 11 11 20 15 15 15 21 21 49 16 16 20 17 17 19 18 18 18 22 22 53 21 21 21 55 55 56 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 5 5 3 23 24 23 24 24 6 25 26 25 26 26 8 27 28 27 28 28 10 29 30 29 30 30 7 31 32 31 32 32 9 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 11 16 16 10 17 17 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 18 45 46 45 46 46 19 47 47 20 48 48 21 49 50 49 50 50 20 51 51 19 52 52 22 53 54 53 54 54 55 56 57 56 57 57 112.6344 112.2572 111.1923 113.8151 107.2663 111.0431 108.534 108.9516 106.9678 113.549 110.3365 107.6386 109.6217 109.603 105.7818 109.7724 111.6849 108.2684 109.7415 109.9647 107.3612 113.4391 108.8332 110.6654 108.9733 108.3847 106.288 113.0507 108.9664 108.9856 110.1811 109.3652 106.0454 113.2795 109.5247 109.272 109.138 109.2145 106.1648 111.5134 110.0981 108.3668 110.2236 109.3278 107.1916 113.3859 109.2622 109.1607 109.326 109.2645 106.1896 121.4188 119.135 119.4317 119.9305 120.8991 119.1685 113.3843 109.2565 109.2538 109.2896 109.1978 106.2084 113.3895 109.2826 109.1933 109.2705 109.2502 106.2036 113.3714 109.2733 109.2458 109.28 109.2122 106.2085 113.4092 109.2078 109.2639 109.2447 109.2556 106.2075 121.0903 119.2615 119.6481 121.1856 119.0357 119.7787 113.3526 109.3199 109.3441 109.1611 109.2087 106.2055 119.5659 120.1449 120.2892 119.5576 120.1947 120.2475 113.0112 109.0996 109.1415 109.5683 109.555 106.2383 111.5971 110.9604 110.9565 107.7969 107.792 107.5655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D155 D156 D157 D158 D159 D160 D161 4 4 4 5 5 5 2 2 2 5 5 5 2 2 2 4 4 4 1 1 1 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 1 1 1 27 27 27 28 28 28 1 1 29 29 30 30 3 3 3 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 4 4 35 35 36 36 7 7 7 37 37 37 38 38 38 5 5 16 16 5 5 11 11 8 8 10 10 9 9 9 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 14 14 14 45 45 45 46 46 46 10 10 47 47 11 11 48 48 15 15 15 49 49 49 50 50 50 16 16 51 51 18 18 18 53 53 53 54 54 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 16 16 16 16 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 3 23 24 3 23 24 8 27 28 8 27 28 10 29 30 10 29 30 6 25 26 6 25 26 6 25 26 7 31 32 7 31 32 7 31 32 11 35 36 11 35 36 11 35 36 11 16 11 16 11 16 9 33 34 9 33 34 9 33 34 12 37 38 12 37 38 12 37 38 10 17 10 17 10 17 13 39 40 13 39 40 13 39 40 8 17 8 17 19 47 19 47 20 48 20 48 14 41 42 14 41 42 14 41 42 15 43 44 15 43 44 15 43 44 18 45 46 18 45 46 18 45 46 21 49 50 21 49 50 21 49 50 20 51 20 51 19 52 19 52 22 53 54 22 53 54 22 53 54 17 52 17 52 55 56 57 55 56 57 55 56 -167.0956 -47.0271 69.5258 66.4743 -173.4572 -56.9042 166.6247 -71.4226 46.5747 -66.3763 55.5765 173.5737 173.5467 -64.9675 51.4785 46.3416 167.8274 -75.7265 59.3763 -64.1419 -179.1161 -59.9746 176.5072 61.533 -176.1142 60.3676 -54.6066 -178.0413 -55.1747 60.1228 -54.1337 68.7329 -175.9696 61.5547 -175.5787 -60.2812 51.8381 174.515 -68.5414 -71.2669 51.41 168.3536 170.8502 -66.4729 50.4707 -14.3753 167.0179 -135.7826 45.6106 108.9528 -69.6539 -177.5547 -55.4653 60.4415 60.256 -177.6546 -61.7478 -55.9322 66.1572 -177.9361 -178.648 -56.4354 59.2924 59.0471 -178.7402 -63.0125 -56.6121 65.6005 -178.6717 -20.5659 159.9446 -143.1709 37.3397 99.2476 -80.2419 -178.3318 59.5076 -56.2913 59.491 -62.6695 -178.4685 -56.33 -178.4906 65.7105 2.0144 -178.4873 -179.3829 0.1153 178.6685 -1.4226 0.0337 179.9426 179.3096 -0.7724 -0.1837 179.7343 -179.504 -57.3453 58.4287 -57.3618 64.7969 -179.4291 58.4243 -179.417 -63.643 -179.0201 58.8282 -56.9757 58.8145 -63.3372 -179.1411 -56.9845 -179.1362 65.06 -179.8556 58.0602 -57.7162 -57.7076 -179.7919 64.4318 58.0813 -64.003 -179.7793 -179.4866 -57.4666 58.4146 -57.4228 64.5971 -179.5217 58.3694 -179.6107 -63.7294 -0.1175 179.8562 179.9739 -0.0524 0.1006 179.9588 -179.8168 0.0414 179.9345 57.7838 -57.9017 57.8261 -64.3246 179.99 -57.8913 179.958 64.2725 0.0504 -179.8077 -179.9233 0.2186 -179.9718 -59.7293 59.7946 -58.0841 62.1584 -178.3177 58.0963 178.3388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:22,21,18,15,14,13,12,9,7,6,20,19,3,17,16,8,2,4,5,11,10,1/CRV:11.3,12.3,14.3,15.3,20.3,21.3/rA:57NCCCCCCCCC3C3CCCCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s6;s4;s7;s5;s8s10;s9;s12;s13;s14;s10;s11;s15;s16;s17s19;s18;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5065926 0.0550821 0.0520831 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-0.07556 0.02076 -0.00335 -0.07093 0.04417 0.00079 -0.00205 -0.04087 0.02574 -0.03540 -0.03427 0.03955 0.01197 -0.04910 -0.06638 0.07018 -0.04863 -0.06627 0.03211 0.02679 0.00001 0.00792 -0.00724 -0.00632 0.00006 0.00008 -0.00012 0.00029 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 0.4097 0.8857 -0.1938 0.9949 -140.6541 -133.6393 -133.6397 0.0300 2.0469 1.8627 -4.6764 2.3384 2.3380 0.0300 2.0469 1.8627 145.1675 -14.9945 5.0451 54.8997 -7.6135 36.5865 59.7043 -11.1432 -1.6052 3.1085 -26003.1801 -2244.7671 -840.2231 -261.7218 251.4800 -52.3092 41.1303 86.6689 37.8893 -4368.9404 -4226.2903 -501.3865 10.7912 8.8119 -21.6109 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:22,21,18,15,14,13,12,9,7,6,20,19,3,17,16,8,2,4,5,11,10,1/CRV:11.3,12.3,14.3,15.3,20.3,21.3/rA:57NCCCCCCCCC3C3CCCCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s6;s4;s7;s5;s8s10;s9;s12;s13;s14;s10;s11;s15;s16;s17s19;s18;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4751553 0.0550193 0.0516468 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= 270 270 270 270 270 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 20503 NPrTT= 101143 LenC2= 14340 LenP2D= 43360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.42D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 271 271 271 271 271 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -874.216461477621 -874.399687215628 -0.183225738007 -874.741677398632 -0.341990183005 -874.740251211727 0.001426186906 -874.744224403589 -0.003973191862 -874.744311718280 -0.000087314691 -874.744330123984 -0.000018405703 -874.744602240242 -0.000272116258 -874.744606260736 -0.000004020494 -874.744605849548 0.000000411188 -874.744606426762 -0.000000577214 -874.744606438364 -0.000000011602 -874.744606438868 -0.000000000504 -874.744606438965 -0.000000000097 -874.744606438969 -0.000000000004 -874.744606439 15 8.704157270371e+02 -5.300100379159e+03 1.919418202671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274444 IEndB= 274444 NGot= 402653184 MDV= 402479771 LenX= 402479771 LenY= 402395230 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. 1.61195451e-01 3.48470346e-01 -7.62290396e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013080778 0.013334031 -0.005069872 -0.004597938 -0.005426314 0.005839918 0.003225304 0.003156360 0.002032007 -0.010399057 -0.004787512 0.006194608 -0.017694628 0.002632825 0.005562021 0.002168219 -0.003648997 -0.003689542 0.001735430 -0.000885502 0.006282526 -0.003030071 0.006168140 0.009846467 -0.000751356 0.001342602 -0.006226659 -0.003011654 0.003087082 -0.000964944 -0.000056295 0.003333571 0.004168103 0.001186690 -0.001748233 0.006562982 -0.001061999 0.001619430 -0.006469572 0.001072184 -0.001744820 0.006414683 -0.001197096 0.001545009 -0.006150934 -0.000788950 -0.000366564 -0.003276343 0.002325361 -0.002270607 0.001666115 -0.000198706 -0.001940279 0.005877504 0.000818927 -0.006538107 -0.008515120 0.006798729 -0.008041238 0.004020558 -0.001172997 -0.000181683 -0.000355293 -0.005140635 -0.002324176 0.002536232 0.000206173 -0.002819763 -0.002175722 0.005745847 -0.000524141 -0.002790701 0.000263336 -0.000522979 -0.000708273 -0.000387590 0.001221016 0.000275185 0.003082452 0.001192475 -0.003891946 -0.000655712 -0.001648048 -0.003436794 0.007053569 0.001450952 -0.001370889 0.000776949 0.003915050 -0.001114595 -0.000257003 0.001313696 -0.001535394 -0.000733867 0.002769806 0.000633490 -0.000988622 0.002262148 0.000118969 0.000540425 -0.001988005 -0.000907809 0.001568755 -0.001068072 -0.000679474 0.000947926 0.004118554 -0.001647142 0.000484180 -0.001621490 -0.000666453 -0.000589497 0.001982070 0.000554526 0.000547495 -0.001915522 -0.000631614 -0.000624076 0.002007466 0.000481727 0.000538885 -0.001863218 -0.000575220 -0.000575824 0.001946474 0.000588371 0.000571280 -0.001898305 -0.000601033 -0.000571739 0.001966288 0.000515934 -0.000587268 0.001911457 0.000610039 0.000535740 -0.001907782 -0.000533557 -0.002888697 0.001095008 -0.005430120 0.002220243 0.000559068 0.005561767 -0.000648016 0.002115937 0.000509850 0.000607011 -0.002050767 -0.000714552 0.001145150 -0.003945472 -0.003782956 0.003466661 -0.004338917 0.000935948 0.000509459 0.001412162 0.000232220 0.001153458 -0.000874761 -0.000410309 -0.005619887 -0.002776655 0.003613845 -0.001651928 0.006370434 -0.002061057 0.001504491 -0.004161181 -0.005251706 0.017694628 0.003744936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -874.751776262829 -874.751790532592 -0.000014269763 -874.751790434134 0.000000098457 -874.751790601224 -0.000000167089 -874.751790610341 -0.000000009117 -874.751790612407 -0.000000002066 -874.751790612504 -0.000000000097 -874.751790612514 -0.000000000010 -874.751790613 8 8.698320588941e+02 -5.277136393091e+03 1.908230198370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 274444 IEndB= 274444 NGot= 402653184 MDV= 402479771 LenX= 402479771 LenY= 402395230 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 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 -13.984585 -9.919068 -9.915954 -9.914107 -9.906617 -9.905884 -9.898266 -9.897885 -9.897216 -9.896072 -9.893613 -9.886336 -9.883285 -9.880363 -9.880170 -9.880058 -9.879737 -9.879662 -9.879614 -9.879059 -9.876469 -9.875440 -0.841167 -0.771014 -0.725960 -0.717173 -0.706413 -0.695552 -0.687181 -0.671299 -0.652236 -0.641765 -0.613326 -0.590518 -0.569648 -0.554251 -0.536199 -0.532209 -0.511198 -0.507907 -0.502259 -0.500930 -0.481805 -0.453102 -0.427310 -0.424189 -0.419957 -0.410963 -0.404475 -0.392202 -0.389509 -0.383164 -0.378778 -0.374559 -0.369144 -0.363356 -0.357819 -0.355737 -0.349729 -0.346341 -0.336650 -0.332464 -0.328087 -0.325553 -0.315984 -0.312713 -0.307271 -0.297182 -0.295417 -0.290813 -0.284829 -0.280084 -0.278246 -0.275409 -0.273620 -0.272068 -0.269374 -0.268243 -0.265826 -0.265014 -0.244976 -0.214478 -0.206483 -0.159600 -0.032062 -0.025440 0.079114 0.087185 0.089448 0.091909 0.094034 0.098056 0.100091 0.101716 0.107311 0.110113 0.115963 0.119582 0.126003 0.132969 0.137616 0.140230 0.141811 0.144896 0.146631 0.152037 0.152773 0.158901 0.160478 0.163592 0.165499 0.171835 0.172927 0.173477 0.179078 0.180990 0.182343 0.183642 0.184839 0.190323 0.197076 0.197823 0.200721 0.202543 0.205266 0.207289 0.210718 0.212977 0.217994 0.229041 0.229923 0.231886 0.235646 0.239886 0.243608 0.249854 0.251119 0.252052 0.254583 0.267249 0.270363 0.276056 0.279353 0.282907 0.286651 0.294077 0.306539 0.312483 0.313638 0.314624 0.316787 0.317277 0.324309 0.327287 0.329255 0.337301 0.344791 0.347914 0.351461 0.353934 0.360631 0.364308 0.368064 0.374694 0.379967 0.385898 0.387117 0.392362 0.396409 0.405522 0.407463 0.412419 0.419930 0.423789 0.425778 0.430015 0.434605 0.438451 0.451605 0.455124 0.459949 0.469478 0.478841 0.488914 0.493187 0.496237 0.507591 0.510103 0.514834 0.523362 0.531409 0.537682 0.548802 0.557715 0.564325 0.572521 0.577829 0.589747 0.597955 0.625653 0.631944 0.634824 0.666777 0.679586 0.726268 0.737764 0.746685 0.775870 0.810160 0.814951 0.840961 0.850706 0.863989 0.870627 0.899171 0.917710 0.922328 0.933946 0.936870 0.945310 0.963602 0.970235 0.975574 0.982167 0.987107 0.992767 0.996693 1.010926 1.018469 1.022675 1.027998 1.033614 1.044719 1.053493 1.071677 1.077103 1.087762 1.096348 1.103370 1.116759 1.122079 1.130915 1.139681 1.147864 1.164693 1.170982 1.176171 1.179259 1.183206 1.188832 1.195793 1.201783 1.212190 1.224565 1.230154 1.232717 1.275833 1.298282 1.310663 1.339705 1.356025 1.398206 1.434921 1.467021 1.481606 1.502066 1.572850 1.598885 22.339045 22.489444 22.528737 22.545055 22.567464 22.581287 22.587542 22.597714 22.616418 22.635456 22.647546 22.658835 22.673164 22.677577 22.686309 22.696115 22.699743 22.700858 22.713392 22.717946 22.800514 31.557313 22.049007 15.956785 15.958207 15.958335 15.954189 15.954495 15.955762 15.955988 15.954818 15.954753 15.956125 15.957559 15.958937 15.958615 15.958384 15.957778 15.958420 15.958247 15.957735 15.957902 15.957979 15.957735 1.685778 1.506488 1.315511 1.344800 1.404338 1.426880 1.505056 1.437555 1.541051 1.464194 1.465631 1.483517 1.474572 1.495253 1.372507 1.487612 1.414274 1.123377 1.224090 1.280269 1.422113 1.020664 1.118453 0.891311 0.981726 0.988900 1.067006 0.960921 1.247459 1.037664 1.217656 1.045915 1.041516 1.120260 1.182409 1.191063 1.137844 1.137374 1.192444 1.152824 1.187774 1.228214 1.207034 1.265985 1.182329 1.050563 1.201406 1.173932 1.316678 1.278311 1.295402 1.293609 1.322333 1.279651 1.203446 1.074095 1.007987 1.014098 1.562645 1.163105 1.196085 1.655315 1.357081 1.425029 1.151889 1.163652 0.977350 1.082963 0.967851 1.100062 1.165116 1.447698 1.146900 1.259833 1.066053 1.035424 1.277614 1.198183 1.201878 1.160815 0.999316 1.207448 1.076305 1.106085 1.004119 1.237312 1.387166 1.024823 1.195606 1.046890 1.134112 1.206352 1.243601 1.301144 1.120577 1.022763 1.191560 1.181698 1.171609 1.210968 1.269322 1.144551 1.116265 1.253000 1.296858 1.207634 1.256372 1.413975 1.393454 1.366442 1.370775 1.491220 1.483482 1.441209 1.428931 1.444755 1.484481 1.408915 1.373291 1.684130 1.467712 1.266522 1.514010 1.336667 1.717293 1.047121 1.060751 1.369475 1.393501 1.321689 1.374573 1.609036 1.498650 1.578053 1.618633 1.891776 1.783114 1.826861 1.520218 1.590019 1.509944 1.803999 1.635671 1.921483 1.652784 1.690508 1.635819 1.851428 1.712051 1.885191 1.851512 2.208611 1.837584 2.207458 2.209693 2.292125 2.043824 1.745302 1.755694 2.197063 2.103272 2.007042 1.916787 2.358507 2.090336 2.427302 1.880869 2.575147 2.284733 2.227667 1.994639 1.279177 1.227176 2.115243 2.319770 1.718735 1.708968 2.073216 2.161098 2.984987 1.972911 2.272338 2.131243 2.341837 2.452855 2.320812 2.138745 2.253816 3.004843 2.645426 3.040449 2.870154 3.003529 2.821788 2.712520 2.872743 3.008086 3.034497 3.119239 3.077067 2.464419 2.947669 3.061153 3.028015 3.062772 3.054371 2.708071 2.929902 2.833791 2.990664 2.900049 2.917526 2.574363 2.561086 2.577198 2.624632 2.655596 2.694686 2.668728 2.630731 2.560748 2.602297 2.571219 2.622493 2.629305 2.566758 2.567619 2.619377 2.577347 2.607198 2.728297 2.635198 3.000472 2.773663 2.662732 2.734763 2.792751 2.872090 2.842788 2.910303 2.788422 2.903163 2.930939 2.825236 2.881931 3.810617 57.408551 57.416636 57.411011 57.415573 57.411240 57.410957 57.403999 57.413533 57.408922 57.402779 57.402229 57.395574 57.385655 57.396916 57.380230 57.376062 57.373510 57.373630 57.390300 57.390221 57.384283 80.072831 8.698320588941D+02 PT4813.100S 2017-12-20T21:46:13.000+01:00 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.15952 0.83073 0.83714 0.78943 1.04301 0.95337 0.97761 0.24222 0.13100 0.13356 1.17437 0.81413 0.73169 0.63344 0.88989 0.81096 0.91644 0.12991 0.09849 0.17343 1.17428 0.81417 0.72231 0.64145 0.86472 0.91099 0.88873 0.06547 0.20198 0.16414 1.17434 0.81419 0.73075 0.63124 0.85089 0.89941 0.87478 0.14427 0.11969 0.13590 1.17429 0.81409 0.72806 0.67564 0.92153 0.87499 0.85225 0.17996 0.12256 0.14706 1.17428 0.81422 0.72384 0.60861 0.86598 0.91842 0.87994 0.04201 0.20337 0.12805 1.17429 0.81420 0.72352 0.61274 0.87355 0.90663 0.88193 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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|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.15940 0.83087 0.82910 0.76498 1.05134 0.97505 0.98451 0.22822 0.13945 0.12654 1.17436 0.81414 0.73180 0.62962 0.88391 0.81306 0.92275 0.12142 0.09633 0.17091 1.17430 0.81418 0.72252 0.64015 0.85874 0.90825 0.88866 0.06908 0.20214 0.16878 1.17434 0.81420 0.73073 0.63029 0.84941 0.90242 0.87585 0.14165 0.11958 0.13159 1.17429 0.81410 0.72750 0.68175 0.92540 0.87360 0.85088 0.19209 0.12158 0.13220 1.17429 0.81423 0.72346 0.61449 0.86138 0.91656 0.87871 0.04506 0.19393 0.13083 1.17431 0.81421 0.72311 0.62073 0.86624 0.90464 0.87996 0.06430 0.17519 0.15156 1.17424 0.81413 0.72288 0.65753 0.92875 0.86214 0.89236 0.21159 0.09972 0.17731 1.17431 0.81421 0.72340 0.61947 0.86428 0.90697 0.87972 0.06508 0.19292 0.14713 1.17438 0.81384 0.75319 0.42740 0.80549 0.87807 0.90389 0.13080 -0.03024 -0.12388 1.17439 0.81385 0.75303 0.42552 0.80754 0.88519 0.88907 0.11078 -0.02828 -0.10117 1.17431 0.81421 0.72354 0.61836 0.86455 0.90665 0.87943 0.06558 0.18994 0.14825 1.17431 0.81421 0.72355 0.61858 0.86430 0.90718 0.87931 0.06397 0.19276 0.14663 1.17431 0.81421 0.72360 0.61830 0.86412 0.90733 0.87908 0.06472 0.18971 0.14664 1.17431 0.81422 0.72389 0.61763 0.86437 0.90746 0.87898 0.05946 0.18596 0.14646 1.17437 0.81405 0.75040 0.54769 0.81473 0.88948 0.91324 0.21993 0.06160 0.19558 1.17438 0.81403 0.75146 0.54726 0.81275 0.88727 0.91439 0.21951 0.07259 0.19949 1.17432 0.81423 0.72489 0.61166 0.86347 0.90720 0.87821 0.05630 0.18209 0.14103 1.17441 0.81416 0.75375 0.52587 0.80358 0.89705 0.90572 0.17029 0.12513 0.08057 1.17441 0.81416 0.75412 0.52577 0.80976 0.90009 0.89588 0.21351 0.15020 0.00782 1.17431 0.81428 0.72451 0.60689 0.85792 0.90943 0.88108 0.05590 0.18516 0.14719 1.17427 0.81436 0.72500 0.68399 0.88051 0.91463 0.90311 0.16357 0.23123 0.20625 0.51629 0.27920 0.51179 0.30585 0.51592 0.27545 0.51318 0.28470 0.51089 0.30261 0.51711 0.26948 0.51585 0.24817 0.50737 0.29909 0.51133 0.26318 0.51372 0.30460 0.51395 0.30125 0.51395 0.29720 0.51194 0.28088 0.50981 0.25670 0.51372 0.28950 0.51392 0.29453 0.51399 0.29253 0.51395 0.29462 0.51387 0.29218 0.51393 0.29385 0.51386 0.29396 0.51383 0.29532 0.51371 0.29752 0.51369 0.29655 0.51678 0.25394 0.51666 0.25220 0.51357 0.29943 0.51359 0.29860 0.51650 0.25833 0.51647 0.25856 0.51423 0.29123 0.51419 0.29093 0.51145 0.27388 0.51098 0.27958 0.51098 0.27939 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 54 55 56 57 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.089455 -0.358293 -0.446798 -0.370061 -0.493394 -0.352948 -0.374247 -0.540652 -0.387499 0.267077 0.270064 -0.384819 -0.384786 -0.382026 -0.372725 -0.381073 -0.393138 -0.353400 -0.250530 -0.245724 -0.356671 -0.696914 0.204503 0.182358 0.208628 0.202120 0.186491 0.213414 0.235979 0.193542 0.225486 0.181675 0.184804 0.188851 0.207174 0.233492 0.196777 0.191546 0.193479 0.191432 0.193951 0.192219 0.192178 0.190853 0.188778 0.189761 0.229279 0.231136 0.187000 0.187803 0.225168 0.224965 0.194548 0.194877 0.214668 0.209442 0.209635 0.00000 1.46018109e-01 3.85464125e-01 -3.63315719e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3711 0.9798 -0.0923 1.0518 -140.6200 -132.9182 -134.0669 0.6572 2.4639 1.9001 -4.7516 2.9502 1.8014 0.6572 2.4639 1.9001 129.0774 -18.7782 5.4841 58.3647 -2.4360 40.9669 62.0150 -10.7278 -0.6669 2.1257 -26038.4727 -2406.8531 -835.9931 -301.6556 250.9099 -203.1826 46.4687 87.9612 38.8163 -4410.1195 -4259.6126 -532.0003 -3.9172 15.5829 -62.7445 0 -874.7517906 4.201E-9 8.145E-6 -3.5327238,2.1933991,1.3393247,0.4885922,1.8318442,1.4126738 C01 [X(C21H35N1)] 0.1460181 0.3854641 -0.0363316 @ 0.000002546 -0.000033898 -0.000010408 -0.000021365 0.000017266 -0.000006699 0.000026553 -0.000001905 -0.000017005 0.000001626 0.000011915 -0.000007379 -0.000020719 0.000008688 -0.000004701 -0.000015515 -0.000015787 0.000007179 0.000003730 -0.000000760 -0.000004893 -0.000008060 0.000017552 0.000023197 0.000001078 -0.000002509 0.000001215 -0.000003137 0.000001960 0.000006691 0.000016263 -0.000015791 0.000012264 -0.000000598 -0.000001362 -0.000005349 0.000002632 -0.000001097 0.000004056 -0.000000926 -0.000001708 -0.000003371 0.000002822 0.000000087 0.000007049 0.000006387 -0.000009825 0.000010848 -0.000005814 0.000006339 -0.000017451 0.000001375 0.000000578 -0.000005520 -0.000005047 0.000000181 0.000000326 0.000003210 0.000003084 0.000017323 0.000009196 0.000000760 0.000022134 -0.000016966 -0.000005478 -0.000000595 0.000003747 -0.000004948 -0.000006478 0.000005040 -0.000004010 -0.000019297 -0.000003332 0.000003621 -0.000005158 0.000001133 -0.000004738 -0.000004804 -0.000004366 0.000005856 -0.000011769 -0.000002395 0.000008657 -0.000010451 0.000009704 -0.000005900 0.000002056 0.000009304 -0.000005089 -0.000008914 -0.000004500 0.000004790 0.000001219 0.000000946 0.000003140 -0.000009886 -0.000000857 -0.000001192 -0.000008221 -0.000001221 -0.000006026 -0.000005443 0.000001332 0.000000060 -0.000008799 -0.000003738 0.000015949 -0.000010642 -0.000000271 0.000002023 0.000000254 -0.000000771 0.000003670 -0.000004127 -0.000000086 -0.000005510 0.000000228 -0.000000538 -0.000001092 -0.000005295 0.000000123 0.000001905 0.000003571 -0.000001066 0.000004050 -0.000002009 0.000000400 -0.000005055 0.000004126 -0.000000613 -0.000001111 -0.000002587 -0.000000811 0.000004559 0.000000326 0.000000599 0.000001874 0.000006486 -0.000001572 -0.000002690 0.000002646 0.000001366 0.000008741 0.000010767 -0.000000695 -0.000001333 0.000001258 0.000000681 -0.000004981 0.000008286 0.000000080 -0.000003859 0.000011456 0.000000252 0.000004178 0.000013314 -0.000000926 0.000005103 -0.000000056 -0.000000418 0.000002520 0.000006265 0.000006150 0.000001746 0.000009554 0.000003301 -0.000000852 0.000003630 0.000004750 -0.000002347 0.000009583 266.23139999999984 AuxInfo=1/0/N:22,21,18,15,14,13,12,9,7,6,20,19,3,17,16,8,2,4,5,11,10,1/CRV:11.3,12.3,14.3,15.3,20.3,21.3/rA:57NCCCCCCCCC3C3CCCCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s6;s4;s7;s5;s8s10;s9;s12;s13;s14;s10;s11;s15;s16;s17s19;s18;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000231900 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C21H35N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 266.23139999999984 0 1 AuxInfo=1/0/N:22,21,18,15,14,13,12,9,7,6,20,19,3,17,16,8,2,4,5,11,10,1/CRV:11.3,12.3,14.3,15.3,20.3,21.3/rA:57NCCCCCCCCC3C3CCCCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s6;s4;s7;s5;s8s10;s9;s12;s13;s14;s10;s11;s15;s16;s17s19;s18;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6402.inp" -scrdir="/scratch/" chk=000231900-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231900 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000060 0.000015 0.068559 0.018938 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.241577e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1624.3223204680 290 668 290 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C21H35N 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 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:22,21,18,15,14,13,12,9,7,6,20,19,3,17,16,8,2,4,5,11,10,1/CRV:11.3,12.3,14.3,15.3,20.3,21.3/rA:57NCCCCCCCCC3C3CCCCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s3;s6;s4;s7;s5;s8s10;s9;s12;s13;s14;s10;s11;s15;s16;s17s19;s18;s21;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s18;s18;s19;s20;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4751553 0.0550193 0.0516468 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= 20503 NPrTT= 101143 LenC2= 14340 LenP2D= 43360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.42D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 271 271 271 271 271 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -874.248404107511 -874.422240141022 -0.173836033511 -874.748240702462 -0.326000561439 -874.746883994475 0.001356707987 -874.751353889911 -0.004469895436 -874.751425695010 -0.000071805099 -874.751444999591 -0.000019304582 -874.751739120892 -0.000294121301 -874.751742164209 -0.000003043316 -874.751741753919 0.000000410289 -874.751742319924 -0.000000566004 -874.751742337201 -0.000000017277 -874.751742337561 -0.000000000361 -874.751742337594 -0.000000000032 -874.751742337675 -0.000000000081 -874.751742338 15 8.698322763694e+02 -5.277136666171e+03 1.908230326996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 274936 IEndB= 274936 NGot= 402653184 MDV= 402479279 LenX= 402479279 LenY= 402394738 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652320 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= 570000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 2.65D+02 7.43D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 3.55D+01 1.53D+00. 171 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.31D-01 3.21D-02. 169 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 2.15D-05 3.99D-04. 68 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 2.88D-09 3.38D-06. 3 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 1.68D-13 2.42D-08. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 2.37D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 755 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.921 -18.897 228.788 -13.357 -6.452 208.479 324.138 -46.881 388.698 -31.775 -17.373 390.577 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6642.800S 2017-12-20T22:14:15.000+01:00 -13.98458 -9.91906 -9.91595 -9.91410 -9.90662 -9.90588 -9.89827 -9.89788 -9.89722 -9.89607 -9.89361 -9.88633 -9.88328 -9.88036 -9.88017 -9.88006 -9.87973 -9.87966 -9.87961 -9.87906 -9.87647 -9.87544 -0.84116 -0.77101 -0.72596 -0.71717 -0.70641 -0.69555 -0.68718 -0.67130 -0.65224 -0.64176 -0.61332 -0.59052 -0.56965 -0.55425 -0.53620 -0.53221 -0.51120 -0.50791 -0.50226 -0.50093 -0.48181 -0.45310 -0.42731 -0.42419 -0.41996 -0.41096 -0.40447 -0.39220 -0.38951 -0.38316 -0.37878 -0.37456 -0.36914 -0.36336 -0.35782 -0.35574 -0.34973 -0.34634 -0.33665 -0.33246 -0.32809 -0.32555 -0.31598 -0.31271 -0.30727 -0.29718 -0.29542 -0.29081 -0.28483 -0.28008 -0.27825 -0.27541 -0.27362 -0.27207 -0.26937 -0.26824 -0.26583 -0.26501 -0.24497 -0.21448 -0.20648 -0.15960 -0.03206 -0.02544 0.07912 0.08718 0.08945 0.09191 0.09403 0.09806 0.10009 0.10172 0.10731 0.11012 0.11596 0.11958 0.12600 0.13297 0.13762 0.14023 0.14181 0.14490 0.14663 0.15204 0.15277 0.15890 0.16048 0.16360 0.16550 0.17184 0.17293 0.17348 0.17908 0.18099 0.18234 0.18364 0.18484 0.19032 0.19708 0.19782 0.20072 0.20254 0.20527 0.20729 0.21072 0.21298 0.21800 0.22904 0.22992 0.23189 0.23565 0.23989 0.24361 0.24986 0.25112 0.25205 0.25458 0.26725 0.27037 0.27606 0.27936 0.28291 0.28665 0.29408 0.30654 0.31248 0.31364 0.31463 0.31679 0.31728 0.32431 0.32728 0.32926 0.33730 0.34479 0.34791 0.35146 0.35393 0.36063 0.36431 0.36806 0.37470 0.37997 0.38590 0.38712 0.39236 0.39642 0.40553 0.40747 0.41242 0.41993 0.42379 0.42578 0.43002 0.43461 0.43845 0.45161 0.45513 0.45996 0.46948 0.47885 0.48891 0.49319 0.49624 0.50759 0.51010 0.51483 0.52336 0.53141 0.53768 0.54880 0.55772 0.56432 0.57252 0.57783 0.58974 0.59795 0.62566 0.63195 0.63482 0.66678 0.67959 0.72627 0.73777 0.74668 0.77585 0.81017 0.81496 0.84096 0.85071 0.86399 0.87064 0.89917 0.91772 0.92233 0.93395 0.93687 0.94531 0.96361 0.97024 0.97557 0.98216 0.98711 0.99277 0.99670 1.01093 1.01847 1.02268 1.02800 1.03362 1.04472 1.05350 1.07167 1.07710 1.08776 1.09635 1.10337 1.11676 1.12208 1.13092 1.13968 1.14787 1.16469 1.17098 1.17617 1.17926 1.18321 1.18883 1.19579 1.20178 1.21219 1.22457 1.23016 1.23272 1.27584 1.29827 1.31066 1.33971 1.35603 1.39820 1.43492 1.46702 1.48161 1.50207 1.57285 1.59889 22.33905 22.48945 22.52874 22.54506 22.56747 22.58129 22.58754 22.59772 22.61642 22.63546 22.64755 22.65884 22.67317 22.67758 22.68631 22.69612 22.69975 22.70086 22.71339 22.71795 22.80051 31.55732 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 54 55 56 57 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.089381 -0.358289 -0.446785 -0.370122 -0.493409 -0.352955 -0.374248 -0.540653 -0.387475 0.267110 0.270085 -0.384811 -0.384764 -0.382012 -0.372704 -0.381137 -0.393125 -0.353386 -0.250524 -0.245720 -0.356649 -0.696913 0.204503 0.182349 0.208621 0.202118 0.186491 0.213428 0.235974 0.193532 0.225488 0.181669 0.184804 0.188846 0.207176 0.233488 0.196770 0.191536 0.193470 0.191428 0.193944 0.192208 0.192167 0.190847 0.188766 0.189754 0.229288 0.231140 0.186994 0.187792 0.225166 0.224963 0.194537 0.194871 0.214667 0.209439 0.209632 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 N C C C C C C C C C C C C C C C C C C C C C -0.089381 0.028562 -0.036046 0.029797 -0.063904 0.054203 -0.000597 -0.099989 0.000830 0.267110 0.270085 0.000088 0.001387 0.001002 0.005816 -0.151849 -0.161985 0.021400 -0.025358 -0.020757 0.032758 -0.063174 0.00000 -1.51332660e-01 -3.84027986e-01 -2.85728422e-02 2.54920582e+02 -1.88969659e+01 2.28788494e+02 -1.33565822e+01 -6.45165930e+00 2.08478883e+02 -7.1178 -0.0016 0.0010 0.0011 3.7742 6.0158 9.2884 23.2314 24.0288 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.2608 23.2062 23.9862 32.5911 40.3019 52.4627 61.9625 72.6732 87.0314 100.4224 108.0208 125.7072 136.4970 144.2507 149.4699 168.8891 169.0745 201.2086 224.6089 227.1158 256.2023 272.6348 282.5055 328.5693 361.6998 370.0936 399.7439 408.7198 430.0173 466.8687 473.3595 482.0068 503.5845 545.3470 580.7784 623.0106 712.1183 719.2352 721.0080 725.3457 733.1705 735.4049 745.4837 760.5177 781.0286 810.9404 837.6186 854.0378 867.4692 882.7746 887.0949 918.4522 930.6070 939.4664 952.3837 979.9380 983.0982 984.7074 993.2759 995.4045 1019.6649 1025.4558 1032.3064 1036.3121 1049.7323 1058.8117 1066.5796 1078.1770 1080.3408 1081.2008 1090.2235 1104.4499 1106.6156 1122.9625 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