Gaussian 09 GINC-KIMIK2019 CBGUSER 000213296 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 344.30189999999976 1 1 AuxInfo=1/0/N:15,12,26,11,23,24,9,10,22,19,20,21,13,6,7,8,25,17,18,14,16,5,4,3,2,1/E:(5,6)(7,8)(10,11)(14,15)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,23.4,24.1/rA:55SOO1N4NCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7;s9s10;s4;s5s8;s3s5;s5;s2s14;s16;s1s16;s17;s17;s18;s21;s19;s20;s1s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;s15;s15;s2;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26827.inp" -scrdir="/scratch/" chk=000213296.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213296 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 18 25 16 47 14 6 7 8 12 13 14 15 9 27 28 10 29 30 13 31 32 11 33 34 11 35 36 37 38 39 40 41 42 43 16 44 45 46 17 18 19 20 21 23 48 24 49 22 50 25 51 26 52 26 53 54 55 1.739 1.7395 1.442 0.9922 1.2335 1.5323 1.5393 1.5339 1.5151 1.4807 1.3892 1.4802 1.5276 1.1149 1.129 1.5312 1.1164 1.1129 1.5407 1.116 1.1199 1.5308 1.114 1.108 1.5306 1.1101 1.1131 1.1095 1.1108 1.1021 1.1041 1.1173 1.1184 1.1229 1.5583 1.1076 1.0988 1.1105 1.5212 1.4879 1.3974 1.4068 1.3646 1.401 1.0916 1.3941 1.0893 1.4439 1.0844 1.3619 1.0838 1.3959 1.0913 1.4014 1.0895 1.0791 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 16 6 6 6 7 7 8 13 13 14 4 4 4 9 9 27 4 4 4 10 10 29 4 4 4 13 13 31 6 6 6 11 11 33 7 7 7 11 11 35 9 9 9 10 10 37 4 4 4 39 39 40 5 5 5 8 8 42 3 3 5 5 5 5 44 44 45 2 2 2 14 14 17 16 16 19 1 1 16 17 17 23 17 17 24 18 18 22 21 21 25 19 19 26 20 20 26 1 1 22 23 23 24 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 25 47 7 8 12 8 12 12 14 15 15 9 27 28 27 28 28 10 29 30 29 30 30 13 31 32 31 32 32 11 33 34 33 34 34 11 35 36 35 36 36 10 37 38 37 38 38 39 40 41 40 41 41 8 42 43 42 43 43 5 16 16 44 45 46 45 46 46 14 17 18 17 18 18 19 20 20 16 21 21 23 48 48 24 49 49 22 50 50 25 51 51 26 52 52 26 53 53 22 54 54 24 55 55 92.5615 110.3116 109.3722 112.5294 108.3852 108.538 107.6454 110.2524 117.6619 117.3513 124.0563 112.2701 108.5768 108.7196 110.2055 111.3152 105.4918 112.2335 108.4455 109.3054 109.4092 110.766 106.4905 116.4174 108.512 107.8409 109.5708 107.7177 106.3133 111.722 108.5702 111.3349 109.8431 110.4127 104.7031 111.5727 111.009 108.8327 110.3008 109.9799 104.9261 111.0242 110.3472 109.9895 110.3958 109.9566 104.9616 112.1745 111.953 111.277 108.1095 107.1776 105.8185 113.331 109.3433 109.1665 108.0215 111.0446 105.6308 117.7128 119.5934 122.6877 110.1517 112.0274 110.9296 108.8906 106.5705 108.0878 107.6098 108.6895 107.198 108.7526 107.2265 117.005 122.3726 117.7882 119.8382 117.6344 110.7666 131.5791 119.8505 120.8381 119.3102 120.0977 119.7794 120.1099 112.7394 125.1069 122.1531 113.4814 121.6011 124.9174 120.2969 119.6282 120.0741 120.0207 120.1911 119.7849 110.4414 121.1777 128.3809 119.8956 120.1224 119.9808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 18 18 47 47 47 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 14 14 14 15 15 15 13 13 15 15 13 13 13 14 14 14 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 3 3 3 5 5 5 2 2 14 14 18 18 2 2 14 14 17 17 16 16 20 20 16 16 19 19 1 1 16 16 17 17 48 48 17 17 49 49 18 18 50 50 21 21 51 51 19 19 52 52 20 20 53 53 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 18 18 25 25 16 16 16 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 26 16 21 22 54 14 17 18 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 13 31 32 13 31 32 13 31 32 39 40 41 39 40 41 39 40 41 8 42 43 8 42 43 3 16 3 16 44 45 46 44 45 46 11 33 34 11 33 34 11 33 34 11 35 36 11 35 36 11 35 36 5 42 43 5 42 43 5 42 43 10 37 38 10 37 38 10 37 38 9 37 38 9 37 38 9 37 38 2 17 18 2 17 18 19 20 19 20 19 20 1 21 1 21 1 21 23 48 23 48 24 49 24 49 22 50 22 50 26 52 26 52 26 53 26 53 25 51 25 51 1 54 1 54 24 55 24 55 23 55 23 55 -179.5142 -0.953 0.7245 -179.3603 157.9275 40.3185 -87.0171 55.4956 -66.6031 179.1036 -65.2158 172.6856 58.3923 172.5904 50.4918 -63.8015 -55.3911 65.5923 -178.6927 67.7215 -171.2951 -55.5801 -172.9516 -51.9682 63.7469 -42.3934 -166.5028 78.7292 -163.5824 72.3081 -42.4599 78.7391 -45.3703 -160.1384 166.118 -72.1342 46.0538 -75.6836 46.0643 164.2522 42.5444 164.2923 -77.5198 100.6281 -138.8087 -23.7004 -89.9545 30.6087 145.7169 -9.3914 171.5107 -178.0362 2.866 122.6335 1.2676 -119.6174 -68.6893 169.9448 49.0598 -55.8407 -177.1263 68.1231 65.3273 -55.9584 -170.709 -177.9856 60.7288 -54.0218 55.5227 -67.9467 177.0604 -64.9042 171.6263 56.6335 178.0005 54.5311 -60.4617 -84.9398 153.7512 38.3622 38.6245 -82.6845 161.9265 153.8723 32.5633 -82.8256 54.0489 -68.6851 175.9802 174.5941 51.86 -63.4747 -70.4319 166.8341 51.4994 -53.8859 68.82 -175.8364 69.9843 -167.3098 -51.9662 -174.7564 -52.0505 63.2931 -161.9405 -44.3724 83.023 17.141 134.7091 -97.8955 -135.561 44.0666 107.559 -72.8135 -14.0453 165.5822 8.8821 -169.3193 124.1932 -54.0082 -113.4094 68.3892 179.7083 0.1143 0.0881 -179.5059 -179.5265 -0.8406 0.1109 178.7967 0.9303 -178.7827 179.2262 -0.4867 -0.1523 -179.8178 179.4479 -0.2176 -0.2462 179.0908 -178.9277 0.4093 -0.3983 179.4879 179.3243 -0.7894 -0.3279 179.7646 179.7903 -0.1172 0.0174 -179.5753 179.6814 0.0887 0.1822 179.7754 -179.1575 0.4357 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 329 330 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 55 55 55 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= 23871 NPrTT= 118973 LenC2= 20616 LenP2D= 62849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 8.46D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 329 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00139 0.00184 0.00399 0.00416 0.00534 0.00559 0.00601 0.00708 0.00779 0.00913 0.01309 0.01398 0.01576 0.01711 0.01870 0.01900 0.02017 0.02027 0.02081 0.02100 0.02107 0.02111 0.02117 0.02135 0.02143 0.02203 0.02262 0.02284 0.02416 0.03605 0.03789 0.04001 0.04033 0.04239 0.04372 0.04581 0.04738 0.04788 0.04915 0.05132 0.05275 0.05382 0.05443 0.05642 0.05792 0.05897 0.06135 0.06261 0.06349 0.07130 0.07454 0.07610 0.08024 0.08178 0.08254 0.08282 0.08526 0.08613 0.08867 0.09170 0.09272 0.09456 0.10147 0.12133 0.12179 0.12886 0.13418 0.13820 0.14645 0.15580 0.15701 0.15794 0.15954 0.15987 0.15987 0.15996 0.16001 0.16007 0.16012 0.16055 0.16164 0.16337 0.16579 0.16712 0.17089 0.17862 0.19996 0.21201 0.21987 0.22099 0.22185 0.22461 0.22972 0.23562 0.23945 0.24474 0.25453 0.25891 0.26918 0.27375 0.27612 0.27984 0.28191 0.28560 0.29141 0.29335 0.29393 0.29788 0.30219 0.30538 0.30674 0.30887 0.31162 0.31637 0.31835 0.31941 0.31990 0.32021 0.32125 0.32176 0.32262 0.32331 0.32525 0.32648 0.32667 0.32795 0.32853 0.33083 0.33224 0.33322 0.33588 0.34034 0.34229 0.34648 0.34660 0.34703 0.34744 0.34861 0.34984 0.35365 0.35506 0.35811 0.36091 0.37758 0.38207 0.41543 0.41856 0.44468 0.45625 0.45996 0.46087 0.46419 0.48850 0.49061 0.50751 0.59600 0.80935 0.86842 RFO step: Lambda=-3.62766684D-07. 1 2 3 0.00142410 0.00000248 0.00000000 0.00000209 0.00000054 0.00000054 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 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 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 3.41216 3.39237 2.82801 1.87603 2.40994 2.93362 2.93500 2.92626 2.88590 2.79378 2.62614 2.80112 2.90025 2.08988 2.08566 2.90820 2.08753 2.08709 2.91761 2.08828 2.08080 2.92104 2.08838 2.09213 2.92160 2.09021 2.08948 2.09391 2.08535 2.08065 2.08093 2.07196 2.09342 2.08286 2.96621 2.08937 2.08935 2.07295 2.91147 2.87188 2.67219 2.68557 2.62286 2.67079 2.06699 2.66385 2.07119 2.72859 2.06755 2.61632 2.06444 2.66799 2.06937 2.67408 2.07001 2.05729 2.06961 1.57287 1.87927 1.89806 1.97181 1.89074 1.89111 1.88686 1.92340 2.04376 2.02257 2.20107 1.96161 1.83081 1.86206 1.92152 1.99109 1.88819 1.98290 1.83970 1.86389 1.92233 1.95619 1.89299 2.06523 1.84178 1.85507 1.93238 1.87901 1.88229 1.94474 1.86935 1.93813 1.92822 1.93104 1.84909 1.95379 1.94073 1.86374 1.92890 1.92728 1.84529 1.93376 1.90782 1.92734 1.91243 1.91809 1.86301 1.90792 1.89220 1.90521 1.91720 1.92800 1.91287 2.04110 1.87506 1.89378 1.83136 1.94002 1.87393 2.09706 2.11005 2.07606 1.90501 1.93460 1.92161 1.90118 1.88785 1.91285 1.81864 1.89480 1.92927 1.93298 1.90200 1.97948 2.13251 2.07173 2.07858 2.09694 1.93846 2.24612 2.10004 2.09405 2.08907 2.10413 2.08980 2.08925 1.98536 2.14469 2.15297 1.97605 2.15917 2.14796 2.10061 2.08793 2.09462 2.09527 2.09377 2.09415 1.95203 2.07315 2.25797 2.08774 2.09814 2.09731 3.08574 0.00087 0.00104 3.13421 2.60032 0.53964 -1.64193 0.96757 -1.12006 -3.12089 -1.13273 3.06283 1.06200 3.01441 0.92678 -1.07405 -0.93547 1.17083 -3.10121 1.21403 -2.96285 -0.95172 -2.98478 -0.87848 1.13266 -0.84810 -3.02162 1.26551 -2.95236 1.15731 -0.83874 1.26958 -0.90394 -2.90000 3.09781 -1.09572 0.98713 -1.13136 0.95829 3.04115 0.93251 3.02216 -1.17817 1.85263 -2.37889 -0.35801 -1.46707 0.58459 2.60548 -0.17903 2.95609 -3.12201 0.01311 0.76621 -1.32779 2.83596 -2.57187 1.61730 -0.50213 -1.00596 -3.11659 1.15529 1.02804 -1.08259 -3.09390 -3.12868 1.04387 -0.96743 0.93527 -1.23175 3.04649 -1.12387 2.99229 0.98735 3.05012 0.88310 -1.12184 -1.31766 2.89025 0.87003 0.81058 -1.26470 2.99827 2.86420 0.78892 -1.23130 0.95947 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-0.00001 -0.00015 -0.00008 0.00005 0.00005 -0.00007 0.00012 0.00009 -0.00001 0.00003 -0.00003 -0.00002 0.00009 0.00002 -0.00003 0.00001 0.00010 0.00001 0.00007 -0.00001 -0.00006 0.00000 0.00000 0.00000 -0.00001 -0.00008 -0.00002 -0.00018 0.00005 0.00017 0.00008 -0.00009 -0.00014 0.00005 0.00013 -0.00002 0.00018 -0.00014 -0.00011 0.00013 -0.00004 -0.00006 -0.00001 0.00017 -0.00007 -0.00003 0.00000 -0.00010 0.00006 0.00011 0.00010 -0.00008 -0.00009 -0.00020 0.00012 -0.00004 0.00009 -0.00001 0.00007 0.00002 -0.00009 0.00008 0.00007 -0.00006 -0.00003 0.00003 -0.00005 0.00016 0.00001 -0.00011 -0.00003 0.00011 -0.00007 -0.00012 0.00005 0.00019 -0.00017 0.00015 -0.00007 0.00008 0.00014 -0.00026 -0.00006 -0.00014 -0.00017 0.00030 0.00025 0.00004 0.00002 -0.00042 0.00041 -0.00029 0.00052 0.00005 -0.00060 -0.00005 -0.00013 0.00023 -0.00003 0.00009 -0.00006 -0.00026 0.00001 0.00027 0.00006 -0.00005 -0.00001 0.00000 0.00023 -0.00023 0.00000 0.00009 -0.00011 -0.00008 -0.00005 0.00014 -0.00002 0.00005 -0.00002 0.00002 -0.00005 0.00003 0.00009 0.00012 -0.00021 0.00000 0.00001 -0.00001 -0.00040 -0.00059 0.00015 -0.00003 -0.00666 -0.00690 -0.00682 0.00030 0.00033 0.00036 0.00021 0.00024 0.00027 0.00042 0.00045 0.00048 -0.00002 -0.00015 -0.00007 -0.00015 -0.00027 -0.00020 -0.00012 -0.00024 -0.00017 -0.00016 -0.00027 -0.00024 -0.00014 -0.00025 -0.00023 -0.00029 -0.00040 -0.00037 -0.00011 -0.00002 -0.00034 -0.00006 0.00003 -0.00028 0.00014 0.00023 -0.00008 -0.00006 0.00016 0.00010 0.00015 0.00038 0.00032 -0.00044 -0.00081 -0.00067 -0.00103 0.00133 0.00167 0.00200 0.00154 0.00188 0.00220 -0.00030 -0.00036 -0.00049 -0.00016 -0.00022 -0.00035 -0.00020 -0.00027 -0.00039 -0.00013 -0.00018 -0.00014 -0.00004 -0.00008 -0.00005 0.00003 -0.00001 0.00002 -0.00099 -0.00110 -0.00098 -0.00090 -0.00101 -0.00089 -0.00100 -0.00111 -0.00099 0.00013 0.00013 0.00011 0.00021 0.00021 0.00019 0.00033 0.00034 0.00032 -0.00001 -0.00005 -0.00015 -0.00006 -0.00009 -0.00019 -0.00009 -0.00013 -0.00023 -0.00026 0.00006 0.00023 0.00010 0.00042 0.00059 0.00277 0.00285 0.00215 0.00223 0.00219 0.00227 -0.00180 -0.00159 -0.00159 -0.00138 -0.00159 -0.00137 -0.00012 -0.00014 -0.00020 -0.00022 0.00017 0.00062 0.00025 0.00070 0.00088 0.00010 0.00070 -0.00008 0.00002 -0.00006 0.00005 -0.00003 -0.00012 0.00002 -0.00057 -0.00043 -0.00079 -0.00035 -0.00001 0.00043 0.00031 0.00051 -0.00012 0.00008 0.00011 -0.00014 0.00019 -0.00006 -0.00006 0.00019 -0.00020 0.00005 3.41215 3.39214 2.82819 1.87602 2.41008 2.93342 2.93501 2.92628 2.88586 2.79377 2.62602 2.80116 2.90034 2.08992 2.08565 2.90826 2.08751 2.08708 2.91764 2.08828 2.08079 2.92105 2.08833 2.09211 2.92159 2.09019 2.08948 2.09394 2.08534 2.08061 2.08097 2.07202 2.09340 2.08285 2.96605 2.08929 2.08940 2.07300 2.91140 2.87200 2.67229 2.68556 2.62289 2.67075 2.06697 2.66394 2.07122 2.72856 2.06756 2.61642 2.06445 2.66806 2.06936 2.67402 2.07002 2.05729 2.06961 1.57287 1.87919 1.89804 1.97163 1.89079 1.89129 1.88694 1.92330 2.04362 2.02262 2.20120 1.96160 1.83099 1.86192 1.92141 1.99123 1.88814 1.98284 1.83969 1.86406 1.92226 1.95616 1.89299 2.06513 1.84185 1.85517 1.93248 1.87893 1.88220 1.94454 1.86947 1.93810 1.92831 1.93103 1.84915 1.95381 1.94064 1.86383 1.92897 1.92722 1.84526 1.93378 1.90778 1.92750 1.91244 1.91798 1.86298 1.90804 1.89213 1.90509 1.91725 1.92819 1.91271 2.04125 1.87499 1.89387 1.83150 1.93976 1.87387 2.09692 2.10988 2.07636 1.90525 1.93464 1.92163 1.90075 1.88826 1.91256 1.81915 1.89485 1.92867 1.93293 1.90187 1.97972 2.13248 2.07182 2.07852 2.09668 1.93847 2.24638 2.10010 2.09401 2.08906 2.10413 2.09003 2.08901 1.98535 2.14478 2.15286 1.97597 2.15912 2.14810 2.10059 2.08798 2.09460 2.09529 2.09372 2.09417 1.95212 2.07328 2.25775 2.08773 2.09815 2.09730 3.08534 0.00029 0.00119 3.13418 2.59366 0.53275 -1.64875 0.96787 -1.11973 -3.12053 -1.13251 3.06307 1.06227 3.01483 0.92723 -1.07357 -0.93549 1.17069 -3.10129 1.21388 -2.96313 -0.95192 -2.98490 -0.87872 1.13249 -0.84826 -3.02189 1.26527 -2.95250 1.15706 -0.83897 1.26929 -0.90434 -2.90037 3.09769 -1.09575 0.98679 -1.13142 0.95832 3.04086 0.93265 3.02239 -1.17825 1.85257 -2.37873 -0.35790 -1.46692 0.58497 2.60579 -0.17947 2.95529 -3.12268 0.01208 0.76755 -1.32612 2.83796 -2.57034 1.61918 -0.49992 -1.00626 -3.11695 1.15480 1.02788 -1.08281 -3.09424 -3.12888 1.04361 -0.96782 0.93514 -1.23193 3.04636 -1.12391 2.99221 0.98731 3.05015 0.88309 -1.12181 -1.31865 2.88915 0.86905 0.80969 -1.26570 2.99739 2.86320 0.78781 -1.23229 0.95960 -1.14965 3.08894 3.03551 0.92626 -1.11833 -1.20546 2.96847 0.92388 -0.92113 1.18536 -3.05603 1.25244 -2.92425 -0.88246 -2.99523 -0.88874 1.15306 -2.16181 -0.12722 2.06209 0.98667 3.02126 -1.07261 -2.31232 0.79984 1.98360 -1.18743 -0.16121 2.95094 0.48945 -2.71977 2.47838 -0.73084 -1.64296 1.43100 3.11147 -0.02329 -0.00057 -3.13534 -3.10929 0.03703 0.00379 -3.13307 -0.00166 3.11963 -3.08058 0.04071 -0.00191 -3.13739 3.13287 -0.00260 -0.00451 3.13789 3.13235 -0.00843 0.00264 -3.14137 -3.11854 0.02063 -0.00235 -3.13419 -3.14155 0.00980 0.00121 -3.13754 3.13666 -0.00209 0.00199 3.14074 -3.14042 -0.00166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000026 0.005766 0.001424 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.169955e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 18 25 16 47 14 6 7 8 12 13 14 15 9 27 28 10 29 30 13 31 32 11 33 34 11 35 36 37 38 39 40 41 42 43 16 44 45 46 17 18 19 20 21 23 48 24 49 22 50 25 51 26 52 26 53 54 55 1.8056 1.7952 1.4965 0.9928 1.2753 1.5524 1.5531 1.5485 1.5272 1.4784 1.3897 1.4823 1.5347 1.1059 1.1037 1.539 1.1047 1.1044 1.5439 1.1051 1.1011 1.5458 1.1051 1.1071 1.546 1.1061 1.1057 1.1081 1.1035 1.101 1.1012 1.0964 1.1078 1.1022 1.5696 1.1056 1.1056 1.097 1.5407 1.5197 1.4141 1.4211 1.388 1.4133 1.0938 1.4096 1.096 1.4439 1.0941 1.3845 1.0925 1.4118 1.0951 1.4151 1.0954 1.0887 1.0952 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 16 6 6 6 7 7 8 13 13 14 4 4 4 9 9 27 4 4 4 10 10 29 4 4 4 13 13 31 6 6 6 11 11 33 7 7 7 11 11 35 9 9 9 10 10 37 4 4 4 39 39 40 5 5 5 8 8 42 3 3 5 5 5 5 44 44 45 2 2 2 14 14 17 16 16 19 1 1 16 17 17 23 17 17 24 18 18 22 21 21 25 19 19 26 20 20 26 1 1 22 23 23 24 1 2 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 25 47 7 8 12 8 12 12 14 15 15 9 27 28 27 28 28 10 29 30 29 30 30 13 31 32 31 32 32 11 33 34 33 34 34 11 35 36 35 36 36 10 37 38 37 38 38 39 40 41 40 41 41 8 42 43 42 43 43 5 16 16 44 45 46 45 46 46 14 17 18 17 18 18 19 20 20 16 21 21 23 48 48 24 49 49 22 50 50 25 51 51 26 52 52 26 53 53 22 54 54 24 55 55 90.1191 107.6745 108.7505 112.9764 108.3314 108.3529 108.1091 110.2025 117.099 115.8849 126.1122 112.3922 104.8974 106.6883 110.095 114.0813 108.1853 113.612 105.4069 106.7932 110.1414 112.0813 108.4603 118.3289 105.5264 106.2875 110.7174 107.6592 107.847 111.4254 107.1058 111.0469 110.4789 110.6404 105.9449 111.944 111.1955 106.7846 110.5177 110.4249 105.7276 110.7961 109.3103 110.4287 109.5741 109.8987 106.7429 109.3159 108.4151 109.1606 109.8477 110.4663 109.5996 116.9463 107.4329 108.5058 104.9293 111.1551 107.3683 120.1525 120.8969 118.9496 109.1488 110.8446 110.0999 108.9294 108.1658 109.5981 104.2002 108.5639 110.5393 110.7514 108.9768 113.4161 122.1839 118.7012 119.0937 120.1459 111.0657 128.693 120.3235 119.9805 119.6948 120.5576 119.7369 119.705 113.7525 122.8815 123.3559 113.2195 123.7111 123.0692 120.3562 119.6297 120.0131 120.05 119.9641 119.9858 111.8429 118.783 129.372 119.6185 120.2144 120.1669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 18 18 47 47 47 7 7 7 8 8 8 12 12 12 6 6 6 8 8 8 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 8 8 8 14 14 14 15 15 15 13 13 15 15 13 13 13 14 14 14 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 3 3 3 5 5 5 2 2 14 14 18 18 2 2 14 14 17 17 16 16 20 20 16 16 19 19 1 1 16 16 17 17 48 48 17 17 49 49 18 18 50 50 21 21 51 51 19 19 52 52 20 20 53 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 18 18 25 25 16 16 16 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 16 21 22 54 14 17 18 9 27 28 9 27 28 9 27 28 10 29 30 10 29 30 10 29 30 13 31 32 13 31 32 13 31 32 39 40 41 39 40 41 39 40 41 8 42 43 8 42 43 3 16 3 16 44 45 46 44 45 46 11 33 34 11 33 34 11 33 34 11 35 36 11 35 36 11 35 36 5 42 43 5 42 43 5 42 43 10 37 38 10 37 38 10 37 38 9 37 38 9 37 38 9 37 38 2 17 18 2 17 18 19 20 19 20 19 20 1 21 1 21 1 21 23 48 23 48 24 49 24 49 22 50 22 50 26 52 26 52 26 53 26 53 25 51 25 51 1 54 1 54 24 55 24 55 23 55 23 176.7998 0.0501 0.0596 179.5771 148.9874 30.9192 -94.0756 55.4375 -64.1749 -178.8139 -64.9004 175.4872 60.8482 172.713 53.1006 -61.5384 -53.5982 67.0839 -177.6864 69.5589 -169.759 -54.5293 -171.0152 -50.3331 64.8966 -48.5927 -173.1259 72.5085 -169.1576 66.3092 -48.0564 72.7413 -51.7918 -166.1575 177.4912 -62.7803 56.5584 -64.8223 54.9062 174.2449 53.4286 173.1571 -67.5042 106.1481 -136.3006 -20.5123 -84.0569 33.4944 149.2827 -10.2576 169.3717 -178.8782 0.751 43.9008 -76.077 162.4884 -147.3575 92.6647 -28.7698 -57.6371 -178.5674 66.1935 58.9023 -62.028 -177.2671 -179.2603 59.8094 -55.4297 53.5871 -70.5742 174.5512 -64.3929 171.4458 56.5713 174.7593 50.5979 -64.2766 -75.4962 165.599 49.8491 46.443 -72.4617 171.7884 164.1063 45.2016 -70.5483 54.9735 -65.8779 176.977 173.91 53.0587 -64.0865 -69.087 170.0617 52.9165 -52.7762 67.9187 -175.0892 71.7629 -167.5421 -50.5501 -171.6086 -50.9137 66.0784 -123.8475 -7.2926 118.1362 56.5261 173.081 -61.4902 -132.6445 45.6644 113.5287 -68.1624 -9.3622 168.9466 28.147 -155.7398 142.0918 -41.795 -94.044 82.0692 178.2809 -1.3264 -0.0215 -179.6289 -178.1593 2.0862 0.2028 -179.5517 -0.1456 178.7359 -176.5441 2.3374 -0.111 -179.7556 179.4975 -0.1472 -0.2516 179.7867 179.503 -0.4587 0.1964 -179.967 -178.6791 1.1575 -0.1525 -179.6054 -179.9903 0.5568 0.0633 -179.7595 179.7066 -0.1162 0.1172 179.9401 -179.9212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.15275 -0.42208 -0.32423 -0.11966 -0.05168 0.01046 0.22786 0.21379 -0.08562 -0.63966 -0.18871 -0.20517 -0.08285 -0.13224 -0.03616 -0.16194 -0.04078 0.18919 0.07171 0.20070 -0.11765 0.09630 -0.00227 -0.29053 0.17484 -0.19920 -0.20422 -0.15045 0.53111 0.39430 0.65584 -0.03965 0.27043 -0.04546 0.09792 -0.04000 -0.09530 0.21681 0.07049 0.09643 -0.02839 0.19892 -0.42153 0.31280 0.83118 0.06850 -0.28163 -0.04159 -0.48517 -0.08739 -0.02351 0.06798 -0.41571 0.18171 0.03433 0.08369 -0.52201 -0.17171 0.10950 -0.62715 0.21964 -1.69330 -0.79073 0.38538 0.00215 1.29459 0.18518 1.15694 -0.87475 -0.39134 -0.10104 0.01164 0.53096 0.11307 -0.23818 0.12605 0.06643 0.04479 0.09391 -0.10036 -0.14746 -0.40984 0.25517 -0.44963 -0.34686 -0.12349 -0.71708 0.13147 -0.95976 -1.00018 -0.37161 -0.44256 1.24666 -0.44440 0.45898 0.20375 0.74748 -0.11581 1.77832 1.75708 0.31131 -0.67689 -0.14789 0.81797 0.68295 -1.72433 -0.74454 -0.14843 0.02802 0.26951 -0.68886 -0.48892 -0.19528 -0.28101 0.12094 -0.04003 -0.02943 0.06700 -0.11051 -0.09876 0.12011 -0.14090 -0.22404 -0.18799 -0.20916 -0.74238 0.36751 -0.29434 -0.36804 0.24140 -0.01584 -0.25946 0.05504 -0.02488 -0.24760 -0.19693 -0.00769 0.29768 0.29227 0.19821 0.21985 0.60896 0.42904 0.76588 0.16712 -0.96478 0.25495 0.57921 0.49221 -0.79001 -1.79610 0.96065 1.70434 0.30092 -0.58537 -0.79549 -0.20345 0.08922 0.13623 2.66217 0.61457 0.39336 0.04284 -0.24538 0.26892 0.72144 -0.97758 -0.25931 -0.06108 -2.01460 0.20668 0.13972 -0.10213 -0.10180 0.00107 0.01205 0.00377 -0.02777 -0.09503 0.01650 0.03953 0.04440 0.03236 0.00302 0.00624 0.03770 -0.00576 -0.05728 0.00856 -0.07531 -0.00734 0.00458 0.02973 0.02837 0.02645 0.02634 -0.08913 0.01374 -0.02963 -0.00552 0.01571 -0.00661 -0.00875 -0.00563 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -11.8618 -3.0072 0.4154 12.2441 -80.0975 -136.7489 -140.1046 12.7195 1.0030 5.4159 38.8862 -17.7652 -21.1209 12.7195 1.0030 5.4159 -244.1580 -11.9291 -81.4929 24.0934 -9.8690 -37.0838 24.2734 -16.9483 -30.3377 17.6624 -7787.7288 -2129.0193 -2546.4525 -250.6434 -66.6702 -362.3860 -472.0190 -383.2132 -464.5070 -1698.6116 -1756.7183 -771.9787 -79.7258 -27.7406 -153.2487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.30189999999976 AuxInfo=1/0/N:15,12,26,11,23,24,9,10,22,19,20,21,13,6,7,8,25,17,18,14,16,5,4,3,2,1/E:(5,6)(7,8)(10,11)(14,15)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,23.4,24.1/rA:55SOO1N4NCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7;s9s10;s4;s5s8;s3s5;s5;s2s14;s16;s1s16;s17;s17;s18;s21;s19;s20;s1s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;s15;s15;s2;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3034938 0.1143547 0.0951892 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= 313 313 313 313 314 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23871 NPrTT= 118973 LenC2= 20360 LenP2D= 61809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 9.24D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 312 312 312 312 312 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1473.30931111879 -1473.27428269780 0.035028420986 -1473.70103249141 -0.426749793607 -1473.60534401402 0.095688477382 -1473.84081143567 -0.235467421644 -1473.86265861443 -0.021847178759 -1473.86468028056 -0.002021666129 -1473.86500936828 -0.000329087719 -1473.86505178324 -0.000042414967 -1473.86491018892 0.000141594327 -1473.86491582422 -0.000005635300 -1473.86491271865 0.000003105568 -1473.86491901044 -0.000006291792 -1473.86491924761 -0.000000237165 -1473.86491925702 -0.000000009417 -1473.86491925807 -0.000000001050 -1473.86491925814 -0.000000000072 -1473.86491925819 -0.000000000043 -1473.86491926 18 1.468301878358e+03 -8.747519202176e+03 3.145001619725e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.66680937e+00 -1.18312544e+00 1.63411677e-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 54 55 16 8 8 7 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 0.020125684 -0.025557002 0.035551206 0.008060256 -0.024555834 0.010578157 -0.013730256 0.030345596 -0.053940006 0.004569904 -0.011021023 -0.005879223 0.006427586 0.002943839 0.012525917 0.011802521 0.022013739 -0.009654430 -0.012614256 -0.011655827 -0.003458411 -0.009818170 0.004230454 0.019720939 -0.001904832 0.010093365 -0.001749000 -0.009531103 -0.004090594 0.004222602 -0.013442215 0.007314601 -0.002625673 0.026557167 -0.003984541 -0.009870948 0.002673210 0.010156996 -0.003398208 0.005976039 -0.019442731 0.041271885 0.009154534 -0.006592780 0.008961395 -0.010440656 -0.003066730 -0.000215808 -0.000051204 0.006481307 0.001375780 -0.007371411 0.001907665 -0.011072942 0.003555951 0.008988068 -0.001884187 -0.004039499 -0.002496375 0.004960784 0.002224541 0.023378187 -0.007637471 -0.014323762 0.010979111 -0.021286550 0.005943871 0.006935278 -0.006468582 -0.002150529 -0.009948017 -0.003395101 0.009097159 0.008956164 0.006500644 0.002070157 -0.006980825 -0.010333548 -0.001548853 -0.005346771 0.007151428 -0.011284321 -0.013901457 -0.002917572 0.004843050 0.005075406 0.005890954 0.004912528 0.005590375 -0.000590305 -0.002031192 0.004829213 -0.006994737 0.009086982 -0.002511652 -0.007448377 0.002354530 -0.005222345 0.001598288 0.000526152 -0.001534672 0.000428184 -0.000825837 -0.000488002 -0.002368194 0.005555230 0.000325589 0.000056353 0.002353097 -0.001266602 0.000465552 0.002875093 -0.002199737 -0.000122835 -0.006160448 0.000734611 0.002824488 -0.006916902 0.002731344 0.001953297 -0.012816124 -0.001487762 0.003336664 0.003250469 -0.006368703 -0.006016331 0.002049625 -0.010052806 0.009395274 -0.002923118 0.004855095 0.003634672 -0.006243438 0.002795944 -0.001890346 -0.005854955 -0.002950811 -0.000831492 -0.000283745 0.000981857 -0.001673070 -0.000078368 0.000786487 0.001585690 -0.002471838 -0.002504215 0.003776232 -0.004199964 -0.000956568 -0.004100739 0.001883303 0.006124357 0.000264589 0.001447869 0.001061128 -0.001877154 -0.001117707 -0.004019438 -0.000482504 0.004037753 0.000948243 0.004668732 0.000760440 -0.001360200 -0.002515964 0.053940006 0.010152382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1473.89287030601 -1473.89292020947 -0.000049903456 -1473.89291899076 0.000001218707 -1473.89292085033 -0.000001859567 -1473.89292091081 -0.000000060488 -1473.89292095056 -0.000000039747 -1473.89292095411 -0.000000003553 -1473.89292095436 -0.000000000244 -1473.89292095426 0.000000000099 -1473.89292095 9 1.467338747506e+03 -8.661506852607e+03 3.102678768089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 341400 IEndB= 341400 NGot= 939524096 MDV= 939305939 LenX= 939305939 LenY= 939199222 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 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105.840612 495.298366 1.467338747506D+03 PT45213.200S 2017-11-17T10:39:31.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74104 1.22735 0.97772 1.00709 1.09169 0.84460 1.80014 1.79706 1.80000 0.21011 0.21008 0.21000 0.72799 0.69488 0.72839 0.59578 0.45157 0.56090 1.13228 0.85943 0.93687 0.93268 1.13880 1.16063 1.16622 0.36570 0.38546 0.40789 1.13237 0.85927 0.95748 0.87210 1.25265 1.06000 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0.81353 0.72750 0.70116 0.87951 0.76283 0.87176 0.10430 0.00564 -0.04235 1.17437 0.81385 0.74800 0.42883 0.85820 0.87774 0.85349 -0.02815 0.00946 -0.09219 1.17440 0.81380 0.73048 0.67002 0.82213 0.91986 0.83205 0.14813 -0.04695 0.17502 1.17439 0.81395 0.75431 0.57130 0.83622 0.88183 0.89537 0.14433 0.21129 0.06767 1.17438 0.81399 0.75159 0.53768 0.85267 0.87158 0.88864 0.21885 0.17334 0.08929 1.17436 0.81408 0.74830 0.53868 0.86824 0.89700 0.85775 0.16117 0.03305 0.18030 1.17441 0.81421 0.75811 0.46949 0.83769 0.94362 0.82949 0.08789 0.11727 0.10965 1.17441 0.81410 0.75600 0.53658 0.85308 0.87035 0.88132 0.19193 0.09734 0.06203 1.17441 0.81412 0.75460 0.53754 0.83992 0.88133 0.88465 0.10624 0.16351 0.08230 1.17445 0.81416 0.75871 0.64672 0.89771 0.80315 0.88867 0.23256 0.03658 0.24639 1.17443 0.81413 0.75778 0.54730 0.83512 0.85776 0.90485 0.11862 0.05951 0.15770 0.51201 0.25137 0.50104 0.16118 0.51161 0.23325 0.51212 0.23052 0.51118 0.23593 0.51286 0.22474 0.50776 0.23188 0.51363 0.26294 0.51402 0.25388 0.50772 0.23550 0.51125 0.27453 0.51196 0.23108 0.50844 0.23968 0.50883 0.24375 0.50672 0.17442 0.50851 0.23557 0.50627 0.21696 0.51352 0.27572 0.50794 0.23199 0.50204 0.17675 0.47615 0.14309 0.51360 0.22434 0.51697 0.24366 0.51077 0.22265 0.50918 0.23312 0.51430 0.24513 0.51517 0.25040 0.50460 0.21908 0.51419 0.24188 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 S O O N 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 0.294388 -0.473268 -0.277007 -0.092704 -0.121016 -0.380533 -0.335371 -0.310258 -0.419260 -0.437855 -0.401670 -0.566666 -0.431981 0.215050 -0.632104 0.001648 0.356399 -0.238950 -0.350655 -0.372001 -0.272932 -0.141825 -0.237147 -0.238629 -0.499103 -0.227208 0.236619 0.337781 0.255133 0.257360 0.252889 0.262407 0.260356 0.223431 0.232103 0.256784 0.214222 0.256962 0.251874 0.247430 0.318863 0.255920 0.276767 0.210759 0.260072 0.321204 0.380761 0.262061 0.239362 0.266582 0.257700 0.240570 0.234432 0.276322 0.243935 1.00000 -5.06717902e+00 -7.79423888e-01 8.61773910e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.8795 -1.9811 2.1904 13.2138 -68.0948 -138.5550 -141.1959 15.2950 -1.9997 9.1219 47.8538 -22.6064 -25.2474 15.2950 -1.9997 9.1219 -293.0420 23.2753 -63.0171 -1.2497 -9.1441 -22.1323 32.1628 1.1499 -14.1065 25.2155 -8425.7520 -1527.2252 -2956.8383 -77.5263 -29.9663 -310.2018 -401.4817 -245.4135 -367.0167 -1812.9163 -1898.0642 -732.5959 -90.5982 0.8972 -113.4342 0 -1473.892921 7.167E-9 3.775E-5 35.5781228,-16.8073337,-18.7707891,11.3714692,-1.4867024,6.7818906 C01 [X(C21H29N2O2S1)] -4.8305117 -0.6453701 0.637029 @ 0.000022015 0.000054282 0.000074657 0.000080068 0.000036072 0.000013058 -0.000017113 -0.000001010 -0.000050157 0.000012193 0.000029287 -0.000048667 -0.000012344 -0.000004557 -0.000058964 0.000018246 -0.000036754 0.000044846 0.000044302 -0.000013319 -0.000007240 -0.000017794 -0.000007795 -0.000051880 -0.000032382 0.000052976 -0.000025668 -0.000027653 0.000014869 -0.000004125 0.000033276 0.000008229 -0.000000627 -0.000017601 -0.000005710 0.000066779 0.000041224 0.000009878 -0.000023339 0.000029027 -0.000000933 0.000151792 -0.000128593 -0.000107752 0.000044329 -0.000042006 -0.000101731 -0.000085982 -0.000049442 -0.000046732 0.000042893 -0.000033472 0.000103626 -0.000049030 0.000046083 0.000013729 -0.000032420 0.000000657 0.000036329 0.000043104 -0.000033851 -0.000063713 0.000087436 0.000035862 0.000068836 -0.000026253 0.000014034 0.000041323 0.000040806 0.000031571 -0.000002028 -0.000044519 0.000005408 -0.000166830 -0.000016178 -0.000019800 -0.000045600 -0.000003569 -0.000005905 0.000005586 -0.000024060 0.000001147 -0.000018088 0.000018868 -0.000024544 0.000017674 -0.000001618 -0.000022692 -0.000004947 -0.000009404 0.000004913 0.000013625 0.000013500 0.000012569 0.000004618 0.000005208 0.000001353 0.000001264 0.000008499 0.000010083 -0.000016553 0.000000486 -0.000004348 -0.000018191 -0.000008113 -0.000011266 0.000015950 -0.000012068 -0.000001708 -0.000002300 -0.000013316 -0.000005063 -0.000009105 0.000000051 0.000005427 -0.000002613 -0.000017913 0.000000368 0.000002326 -0.000021441 0.000033030 0.000017886 -0.000017638 0.000021246 0.000011352 -0.000016179 -0.000022433 -0.000002871 0.000003605 0.000039214 0.000086618 0.000006013 -0.000006308 0.000005149 0.000046154 0.000047565 0.000030043 -0.000020734 -0.000024971 -0.000031924 -0.000019914 -0.000004397 -0.000003194 -0.000000922 -0.000009930 -0.000002574 -0.000016143 0.000011074 0.000020420 0.000004452 -0.000016442 0.000001460 -0.000003326 0.000001530 -0.000006017 0.000001798 0.000000078 -0.000004417 0.000006386 -0.000013918 0.000023111 0.000005824 0.000002412 0.000000738 0.000000865 344.30189999999976 AuxInfo=1/0/N:15,12,26,11,23,24,9,10,22,19,20,21,13,6,7,8,25,17,18,14,16,5,4,3,2,1/E:(5,6)(7,8)(10,11)(14,15)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,23.4,24.1/rA:55SOO1N4NCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7;s9s10;s4;s5s8;s3s5;s5;s2s14;s16;s1s16;s17;s17;s18;s21;s19;s20;s1s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;s15;s15;s2;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000213296 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H29N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.30189999999976 1 1 AuxInfo=1/0/N:15,12,26,11,23,24,9,10,22,19,20,21,13,6,7,8,25,17,18,14,16,5,4,3,2,1/E:(5,6)(7,8)(10,11)(14,15)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,23.4,24.1/rA:55SOO1N4NCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7;s9s10;s4;s5s8;s3s5;s5;s2s14;s16;s1s16;s17;s17;s18;s21;s19;s20;s1s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;s15;s15;s2;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21737.inp" -scrdir="/scratch/" chk=000213296-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 000213296 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 32 16 16 14 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 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000313 0.000083 0.064984 0.023285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.255746e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2617.5964274953 326 752 326 100 100 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 55 55 55 1.00e+00 60 F C21H29N2O2S(1+) 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 0 344.30189999999976 AuxInfo=1/0/N:15,12,26,11,23,24,9,10,22,19,20,21,13,6,7,8,25,17,18,14,16,5,4,3,2,1/E:(5,6)(7,8)(10,11)(14,15)/CRV:3.3,5.3,6.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,23.4,24.1/rA:55SOO1N4NCCCCCCCCC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s6;s7;s9s10;s4;s5s8;s3s5;s5;s2s14;s16;s1s16;s17;s17;s18;s21;s19;s20;s1s22;s23s24;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;s15;s15;s2;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3034938 0.1143547 0.0951892 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= 23871 NPrTT= 118973 LenC2= 20360 LenP2D= 61809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 9.24D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 312 312 312 312 312 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1473.34535684155 -1473.24673921548 0.098617626064 -1473.69111155563 -0.444372340150 -1473.57083109570 0.120280459933 -1473.85077381596 -0.279942720264 -1473.88952509850 -0.038751282533 -1473.89196934791 -0.002444249414 -1473.89250439829 -0.000535050379 -1473.89253888033 -0.000034482036 -1473.89254417968 -0.000005299355 -1473.89269171520 -0.000147535518 -1473.89270047722 -0.000008762020 -1473.89269631584 0.000004161383 -1473.89270138173 -0.000005065898 -1473.89270154208 -0.000000160342 -1473.89270154631 -0.000000004229 -1473.89270154704 -0.000000000732 -1473.89270154716 -0.000000000122 -1473.89270154726 -0.000000000104 -1473.89270155 19 1.467339711926e+03 -8.661508248937e+03 3.102679407968e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 341944 IEndB= 341944 NGot= 939524096 MDV= 939305395 LenX= 939305395 LenY= 939198678 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523216 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= 740000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 4.11D+02 8.16D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 1.18D+02 3.28D+00. 165 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 5.70D-01 6.88D-02. 165 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 2.53D-04 1.03D-03. 93 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 3.19D-08 1.46D-05. 7 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 2.83D-12 1.41D-07. 3 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 1.54D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 763 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.733 -10.650 264.606 12.487 -4.750 208.215 420.491 -34.338 485.009 29.303 -5.215 432.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10549.700S 2017-11-17T11:45:02.000+01:00 -88.20259 -18.87117 -18.85085 -14.25784 -14.15471 -10.11402 -10.09427 -10.08993 -10.08838 -10.07334 -10.07263 -10.07228 -10.03746 -10.03105 -10.02646 -10.02539 -10.02314 -10.01164 -10.00413 -9.99798 -9.99479 -9.99069 -9.98611 -9.98507 -9.98446 -9.98307 -7.80394 -5.82585 -5.82091 -5.81571 -1.06983 -1.05774 -1.03676 -0.97144 -0.89289 -0.87356 -0.85989 -0.84499 -0.83989 -0.80558 -0.78629 -0.75944 -0.75789 -0.75645 -0.75375 -0.74383 -0.72060 -0.71090 -0.69346 -0.64708 -0.63124 -0.62918 -0.61538 -0.60710 -0.59616 -0.59389 -0.58373 -0.57969 -0.56304 -0.56287 -0.55322 -0.55102 -0.54015 -0.53179 -0.52750 -0.51953 -0.50945 -0.50553 -0.50302 -0.49286 -0.48904 -0.48588 -0.48056 -0.47684 -0.47386 -0.47212 -0.46308 -0.45983 -0.45474 -0.45359 -0.45145 -0.44204 -0.43541 -0.42773 -0.42250 -0.41786 -0.41691 -0.41601 -0.40847 -0.39969 -0.39207 -0.38295 -0.37773 -0.34710 -0.32699 -0.32019 -0.31305 -0.30533 -0.30374 -0.29134 -0.15600 -0.13954 -0.12606 -0.11750 -0.10867 -0.08172 -0.07398 -0.06778 -0.06678 -0.06203 -0.05445 -0.05146 -0.04644 -0.04520 -0.03170 -0.02535 -0.01789 -0.01489 -0.01298 -0.00406 -0.00028 0.00351 0.00635 0.01192 0.01422 0.02045 0.02679 0.02876 0.03549 0.03890 0.04552 0.04953 0.05431 0.05835 0.06033 0.06103 0.06541 0.06586 0.07073 0.07346 0.07894 0.07991 0.08315 0.08767 0.09417 0.09713 0.10381 0.10833 0.11556 0.11859 0.12344 0.12691 0.13313 0.13865 0.14482 0.14660 0.15502 0.15648 0.15979 0.17004 0.17605 0.17910 0.18444 0.18800 0.19122 0.19464 0.20148 0.20346 0.20448 0.20636 0.21664 0.22409 0.22559 0.23105 0.23318 0.24211 0.24759 0.25332 0.26055 0.26369 0.26892 0.27595 0.28265 0.28516 0.29108 0.29407 0.29780 0.30305 0.30380 0.30638 0.31745 0.32211 0.33237 0.33517 0.33891 0.33989 0.34870 0.35354 0.36153 0.36465 0.36871 0.37201 0.38227 0.38718 0.39276 0.39815 0.40541 0.41270 0.41891 0.42374 0.42819 0.43648 0.45478 0.46730 0.48618 0.49178 0.49368 0.51026 0.52309 0.52919 0.53252 0.54369 0.54928 0.56393 0.56679 0.58115 0.58774 0.59915 0.61843 0.63569 0.64772 0.65541 0.66843 0.68243 0.69520 0.72475 0.73125 0.74579 0.74947 0.76882 0.77708 0.78185 0.79677 0.80156 0.81109 0.82754 0.83091 0.84191 0.84457 0.84754 0.85442 0.86221 0.86649 0.88025 0.88685 0.89541 0.90257 0.91353 0.91817 0.93752 0.94890 0.96710 0.97214 0.98381 0.98959 0.99991 1.02042 1.02816 1.03968 1.04504 1.05581 1.06350 1.06493 1.07305 1.09412 1.10374 1.11739 1.12995 1.15326 1.16591 1.17745 1.19079 1.21593 1.25166 1.26304 1.27434 1.27774 1.31310 1.33122 1.35341 1.36285 1.42678 1.44905 1.47576 1.65074 1.72278 5.02747 5.04200 5.15739 7.36753 22.24304 22.31991 22.32261 22.38630 22.39958 22.43648 22.43973 22.45493 22.46712 22.47852 22.48763 22.49300 22.51323 22.52947 22.54305 22.54605 22.57741 22.60861 22.63541 22.65783 22.70388 31.32549 31.42006 41.44882 41.50377 191.62966 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 S O O N 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 0.294522 -0.473285 -0.277163 -0.092623 -0.121238 -0.380386 -0.335236 -0.310048 -0.419395 -0.438149 -0.401245 -0.566543 -0.431770 0.215497 -0.632174 0.001574 0.356614 -0.239154 -0.350845 -0.372089 -0.272823 -0.141901 -0.237214 -0.238584 -0.499120 -0.227216 0.236539 0.337731 0.255099 0.257352 0.252800 0.262354 0.260345 0.223424 0.232126 0.256789 0.214095 0.256910 0.251846 0.247405 0.318804 0.255820 0.276694 0.210787 0.260073 0.321206 0.380746 0.262094 0.239435 0.266535 0.257721 0.240591 0.234428 0.276324 0.243917 1.00000 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 26 S O O N N C C C C C C C C C C C C C C C C C C C C C 0.294522 -0.092538 -0.277163 -0.092623 -0.121238 0.193884 0.177215 0.205106 0.064375 0.050765 0.069760 0.251511 0.100744 0.215497 0.159892 0.001574 0.356614 -0.239154 -0.088751 -0.132654 -0.006288 0.115820 0.003377 -0.004155 -0.222796 0.016701 1.00000 -4.82568587e+00 -7.59153965e-01 -5.40948799e-01 2.75732900e+02 -1.06501761e+01 2.64606424e+02 1.24865415e+01 -4.75041725e+00 2.08215384e+02 -17.8434 -8.1168 -6.7389 -0.0016 -0.0010 0.0008 8.5034 24.2345 27.5759 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.9895 24.0991 27.3215 34.3162 44.5687 67.6795 73.7659 75.4591 100.6200 113.1498 137.3420 162.9135 171.4016 185.8250 190.0634 199.9439 230.4841 232.8196 264.4789 274.0574 277.8471 290.9468 305.9188 309.9901 323.6446 348.8746 354.6750 377.1321 404.0840 411.8817 428.8265 439.6309 448.9163 457.9731 467.0231 495.5294 525.7615 548.2791 553.1537 574.2106 612.8746 617.4730 623.8163 650.6300 653.4256 685.3553 704.0432 708.9730 715.3971 753.9748 772.8393 786.2598 804.8282 813.1250 841.0300 849.4944 854.3142 861.4588 863.1351 870.6161 883.5571 914.6042 925.7369 930.3951 936.0985 952.2668 963.8272 982.8616 988.7408 990.8574 995.6048 1006.7806 1028.2374 1046.1269 1046.7011 1061.1812 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