Gaussian 09 GINC-KIMIK2026 CBGUSER 000196617 EM64L-G09RevD.01 31-Oct-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 288.2121999999998 0 1 AuxInfo=1/0/N:20,16,12,14,18,21,9,11,15,22,19,13,23,5,7,4,17,10,8,6,3,2,1/CRV:10.3,12.3,13.3,17.3,21.1,22.1/rA:49OO1O1CCCCCCCCCC3CCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s1s6;s8s9;s5;s6;s7;s6;s12s13;s2s8;s14s17;s1s10;s8;s15;s13;s3s21s22;s4;s5;s7;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6312.inp" -scrdir="/scratch/" chk=000196617.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 000196617 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 10 19 17 23 5 6 9 24 7 12 25 10 13 15 8 14 26 11 17 20 11 27 28 19 29 30 31 16 32 33 16 22 18 34 35 21 36 37 38 39 18 40 41 42 43 44 45 46 23 47 48 23 49 1.4631 1.4636 1.2029 1.2124 1.5579 1.5694 1.5451 1.1195 1.5326 1.536 1.1168 1.5336 1.5281 1.5507 1.5591 1.5413 1.1229 1.5315 1.5437 1.535 1.5387 1.1107 1.1072 1.5022 1.0998 1.1063 1.1078 1.5318 1.1067 1.108 1.5052 1.3411 1.5426 1.1011 1.1027 1.5261 1.1092 1.1134 1.111 1.1106 1.5269 1.1049 1.1037 1.093 1.087 1.0948 1.0982 1.0973 1.5134 1.11 1.1147 1.4776 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 9 4 4 4 7 7 12 4 4 4 10 10 13 5 5 5 8 8 14 7 7 7 11 11 17 4 4 4 11 11 27 1 1 6 6 19 8 8 8 9 9 30 5 5 5 16 16 32 6 6 16 7 7 7 18 18 34 6 6 6 21 21 36 12 12 12 13 13 38 2 2 8 14 14 14 17 17 40 1 1 10 10 42 8 8 8 44 44 45 15 15 15 23 23 47 13 13 23 3 3 21 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 6 9 24 9 24 24 7 12 25 12 25 25 10 13 15 13 15 15 8 14 26 14 26 26 11 17 20 17 20 20 11 27 28 27 28 28 6 29 19 29 29 9 30 31 30 31 31 16 32 33 32 33 33 16 22 22 18 34 35 34 35 35 21 36 37 36 37 37 13 38 39 38 39 39 8 18 18 17 40 41 40 41 41 42 43 42 43 43 44 45 46 45 46 46 23 47 48 47 48 48 23 49 49 21 22 22 111.2209 112.0443 107.3631 111.3604 106.7784 107.7854 107.4038 109.9412 109.4762 111.6415 109.578 108.7752 109.3059 109.1113 107.8992 107.0262 112.0065 111.4524 110.2972 119.9122 107.3047 104.3049 107.8458 106.6241 107.6874 100.8524 114.9226 116.9401 110.9947 105.3288 113.9268 109.8163 109.7592 109.3533 108.5254 105.0771 117.1714 112.2703 123.8373 113.7332 118.3395 109.9599 110.4645 110.4721 110.6093 109.9351 105.3158 110.8617 110.1606 110.4372 109.7376 109.7809 105.7374 116.5784 123.1757 120.2317 103.8298 111.9111 111.6673 111.7023 111.2838 106.5616 114.8199 109.3187 108.5028 108.6227 109.0164 106.2164 111.9367 110.3722 109.3439 109.0813 110.9789 104.8991 127.0007 125.1123 107.8856 106.5636 111.9891 112.389 110.0759 110.4098 105.4672 114.1533 114.3925 120.815 120.8353 114.5436 112.3818 110.7581 111.4178 107.795 107.4438 106.7898 111.9792 110.3173 110.8183 109.9329 108.5326 105.0175 123.9204 122.2151 113.8639 121.7857 122.49 115.6948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 6 6 6 9 9 9 24 24 24 5 5 5 9 9 9 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 12 12 12 25 25 25 4 4 4 7 7 7 25 25 25 4 4 4 13 13 13 15 15 15 4 4 10 10 15 15 4 4 4 10 10 10 13 13 13 5 5 5 14 14 14 26 26 26 5 5 5 8 8 8 26 26 26 7 7 7 17 17 17 20 20 20 7 7 11 11 20 20 7 7 7 11 11 11 17 17 17 4 4 4 27 27 27 28 28 28 6 6 29 29 5 5 5 32 32 32 33 33 33 6 6 6 22 22 22 6 6 16 16 7 7 7 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 2 2 2 8 8 8 15 15 47 47 48 48 13 13 49 49 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 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 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 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 19 19 19 19 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 22 22 22 22 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 23 7 12 25 7 12 25 7 12 25 10 13 15 10 13 15 10 13 15 11 27 28 11 27 28 11 27 28 8 14 26 8 14 26 8 14 26 16 32 33 16 32 33 16 32 33 1 19 29 1 19 29 1 19 29 16 22 16 22 16 22 21 36 37 21 36 37 21 36 37 11 17 20 11 17 20 11 17 20 18 34 35 18 34 35 18 34 35 9 30 31 9 30 31 9 30 31 2 18 2 18 2 18 44 45 46 44 45 46 44 45 46 8 30 31 8 30 31 8 30 31 42 43 42 43 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 23 49 23 49 17 40 41 17 40 41 17 40 41 23 47 48 23 47 48 23 47 48 14 40 41 14 40 41 3 22 3 22 3 22 3 21 3 21 -179.4359 58.9048 -60.5326 -54.0714 -175.7307 64.8319 64.0855 -57.5738 -177.0112 63.7489 -52.9778 -174.2203 -61.9964 -178.7231 60.0344 -179.4149 63.8584 -57.3841 50.4505 -72.5913 172.37 175.7383 52.6964 -62.3423 -67.4552 169.503 54.4643 63.0177 -175.8707 -54.2061 -176.3922 -55.2806 66.384 -55.82 65.2915 -173.0438 -58.3135 -179.9759 63.5911 -177.4086 60.929 -55.5041 61.551 -60.1114 -176.5445 89.3347 158.8389 -44.3762 -152.6252 -83.121 73.6639 -30.192 39.3123 -163.9028 50.0026 -131.3663 -68.1645 110.4666 169.057 -12.3118 158.4273 36.0865 -79.3414 -81.2239 156.4353 41.0074 38.6533 -83.6875 160.8846 -66.575 170.3775 57.6784 163.4085 40.361 -72.3381 50.3132 -72.7343 174.5666 -160.6588 78.7112 -40.6556 -36.6236 -157.2537 83.3796 77.3421 -43.2879 -162.6546 58.7444 -63.6161 -179.7364 171.3103 48.9498 -67.1705 -67.849 169.7905 53.6702 151.168 -29.2529 34.7803 -145.6406 -89.001 90.5781 51.3364 171.9694 -69.3122 173.8271 -65.5399 53.1785 -58.7014 61.9316 -179.35 -52.6088 69.666 -174.4482 70.6851 -167.0401 -51.1543 -175.2068 -52.932 62.9538 -2.4381 154.3945 -158.2343 -1.4017 53.5715 -68.1303 176.9691 175.4816 53.7799 -61.1208 -68.7162 169.5821 54.6815 -50.9768 71.4637 -173.4477 130.3493 -107.2103 7.8784 -1.3807 178.3228 177.2024 -3.0941 17.9722 -102.4468 139.0374 138.743 18.3239 -100.1919 -102.2909 137.29 18.7742 -51.4524 -174.2359 69.8905 71.2636 -51.5199 -167.3935 -173.4055 63.8109 -52.0626 -172.9546 -51.3126 64.7241 7.4564 129.0984 -114.865 -145.2165 36.7159 -22.2151 159.7172 92.1324 -85.9353 170.7234 -11.2239 -9.0023 169.0504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 16359 LenP2D= 52481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.05D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00182 0.00304 0.00432 0.00519 0.00526 0.00615 0.00656 0.00794 0.01123 0.01295 0.01387 0.01576 0.01909 0.01988 0.02120 0.02341 0.02602 0.02827 0.02984 0.03178 0.03280 0.03394 0.03606 0.03982 0.04048 0.04195 0.04256 0.04356 0.04370 0.04635 0.04713 0.04774 0.04812 0.04880 0.05031 0.05086 0.05135 0.05290 0.05298 0.05422 0.05555 0.05626 0.05640 0.05663 0.05949 0.06062 0.06449 0.06670 0.07252 0.07603 0.07815 0.07918 0.08182 0.08280 0.08484 0.08614 0.08763 0.09034 0.09167 0.09292 0.09394 0.10601 0.11062 0.11490 0.11700 0.12327 0.12940 0.13191 0.14129 0.14728 0.15355 0.15842 0.15991 0.16009 0.16033 0.16058 0.16203 0.16462 0.17159 0.18683 0.19279 0.19708 0.20286 0.21308 0.22080 0.22647 0.23235 0.24815 0.24894 0.25895 0.26449 0.26782 0.26832 0.27054 0.27223 0.27925 0.28085 0.28502 0.28662 0.28801 0.28896 0.29018 0.29317 0.29759 0.29980 0.30721 0.30860 0.31240 0.31383 0.31726 0.32068 0.32291 0.32451 0.32530 0.32565 0.32620 0.32665 0.32769 0.32815 0.32846 0.32909 0.32966 0.32990 0.33056 0.33121 0.33218 0.33333 0.33538 0.33591 0.33834 0.33900 0.34237 0.34294 0.34564 0.35095 0.35833 0.35887 0.54957 0.82820 1.01400 RFO step: Lambda=-2.29186870D-07. 1 2 0.00105133 0.00000090 0.00000220 0.00000207 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 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 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 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 2.86119 2.85011 2.36957 2.39831 2.96115 3.01755 2.94636 2.10735 2.91371 2.91796 2.09783 2.91993 2.91473 2.94849 2.94267 2.93400 2.10909 2.91324 2.91245 2.95489 2.93599 2.08488 2.08832 2.83206 2.07542 2.09569 2.08985 2.92897 2.09093 2.09666 2.86979 2.59151 2.94086 2.08551 2.09058 2.92056 2.09266 2.08857 2.09875 2.08797 2.92386 2.09279 2.08768 2.06787 2.07325 2.08810 2.08758 2.08409 2.88200 2.08709 2.09382 2.78784 2.07493 1.97502 1.97166 1.83809 1.96530 1.83084 1.86880 1.88482 1.92704 1.91748 1.94714 1.89209 1.89497 1.90760 1.87254 1.89263 1.87710 1.96611 1.94544 1.96553 2.10331 1.85500 1.82128 1.84772 1.85387 1.90069 1.76487 1.98798 2.04137 1.93507 1.83061 1.97885 1.91866 1.90802 1.91774 1.88961 1.84597 2.06571 1.93742 2.19899 1.99297 2.00967 1.92231 1.90457 1.93503 1.91998 1.91785 1.86323 1.95280 1.92536 1.90290 1.90807 1.90383 1.86886 2.03996 2.14622 2.09620 1.79073 1.96772 1.93812 1.95610 1.93869 1.87351 2.02540 1.87553 1.90325 1.87545 1.91740 1.85921 1.95362 1.89198 1.92732 1.91328 1.91657 1.85844 2.20537 2.18656 1.89124 1.84601 1.94735 2.00148 1.88105 1.92801 1.85766 1.99127 2.00497 2.10618 2.07782 2.01389 1.96407 1.90402 1.94788 1.88049 1.88130 1.88321 1.96458 1.93240 1.94860 1.89703 1.86033 1.85605 2.16997 2.09673 2.01608 2.13352 2.12489 2.02335 3.11921 0.98608 -1.10347 -0.90474 -3.03786 1.15577 1.12913 -1.00400 -3.09356 1.10896 -0.92143 -3.02483 -1.15351 3.09928 0.99588 3.10341 1.07302 -1.03038 0.88743 -1.26669 2.99741 -3.13156 0.99751 -1.02158 -1.12816 3.00091 0.98183 1.02575 -3.09566 -0.98981 -3.13671 -0.97494 1.13091 -1.05097 1.11080 -3.06653 -0.95366 -3.08187 1.15373 -3.04971 1.10526 -0.94232 1.14943 -0.97878 -3.02636 1.28867 2.54580 -1.04221 -2.96702 -1.70989 0.98528 -0.81643 0.44070 3.13587 0.89989 -2.19836 -1.15053 2.03441 2.96946 -0.12879 2.66900 0.57031 -1.43839 -1.50052 2.68398 0.67528 0.61149 -1.48720 2.78729 -1.09873 3.02444 1.07088 2.87365 0.71363 -1.23993 0.92121 -1.23881 3.09082 -2.93016 1.24555 -0.85769 -0.70139 -2.80887 1.37108 1.24662 -0.86086 -2.96410 1.00093 -1.10838 3.12742 2.98641 0.87709 -1.17029 -1.19958 2.97429 0.92691 2.69094 -0.45647 0.63042 -2.51699 -1.52134 1.61444 0.97234 3.05841 -1.14543 3.12335 -1.07376 1.00559 -0.94122 1.14485 -3.05898 -0.92449 1.17556 -3.06114 1.23014 -2.95299 -0.90651 -3.04483 -0.94477 1.10171 -0.05127 2.63863 -2.74276 -0.05286 0.91137 -1.20104 3.05245 3.04948 0.93707 -1.09263 -1.19548 2.97530 0.94560 -0.92044 1.17959 -3.06763 2.17912 -2.00403 0.03194 -0.11623 3.05732 3.07005 -0.03959 0.40442 -1.63628 2.53332 2.51987 0.47917 -1.63440 -1.66765 2.57483 0.46125 -0.85468 -2.98194 1.23685 1.24405 -0.88321 -2.94760 -3.02320 1.13273 -0.93167 -3.11206 -1.02712 0.99573 0.03527 2.12021 -2.14013 -2.60309 0.59517 -0.45591 2.74234 1.53817 -1.54675 3.06885 -0.12910 -0.10336 2.98187 0.00003 0.00007 -0.00006 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00004 0.00002 -0.00003 0.00005 0.00004 0.00000 0.00004 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00008 0.00000 -0.00001 0.00003 0.00006 0.00003 0.00000 0.00001 0.00006 -0.00001 0.00000 -0.00003 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-0.00005 0.00016 -0.00009 -0.00011 -0.00021 -0.00009 0.00020 0.00020 -0.00005 -0.00005 -0.00002 0.00001 -0.00003 0.00021 -0.00016 0.00007 0.00004 -0.00006 -0.00009 -0.00011 0.00016 -0.00016 0.00000 0.00018 -0.00006 -0.00029 -0.00008 0.00003 0.00032 0.00015 -0.00012 0.00020 -0.00012 -0.00008 0.00007 0.00046 -0.00049 0.00039 -0.00030 -0.00008 -0.00001 0.00011 -0.00027 0.00009 0.00009 -0.00003 -0.00003 -0.00009 0.00011 0.00004 0.00000 -0.00006 -0.00006 -0.00022 0.00003 0.00032 0.00000 -0.00004 0.00001 0.00002 -0.00005 0.00015 -0.00010 0.00002 -0.00025 -0.00005 -0.00051 -0.00078 -0.00058 -0.00032 -0.00059 -0.00039 0.00084 0.00034 0.00042 0.00148 0.00097 0.00105 0.00132 0.00081 0.00089 0.00094 0.00108 0.00113 0.00057 0.00071 0.00077 0.00067 0.00082 0.00087 0.00007 0.00012 0.00021 0.00036 0.00040 0.00050 0.00034 0.00038 0.00048 -0.00015 -0.00020 -0.00022 -0.00036 -0.00041 -0.00043 -0.00044 -0.00049 -0.00050 0.00182 0.00165 0.00206 0.00199 0.00182 0.00223 0.00228 0.00211 0.00252 0.00025 0.00120 0.00006 0.00102 -0.00004 0.00091 -0.00070 -0.00075 -0.00068 -0.00104 -0.00108 -0.00101 -0.00052 -0.00057 -0.00050 0.00020 0.00040 -0.00011 0.00005 0.00025 -0.00026 0.00010 0.00030 -0.00021 0.00062 0.00053 0.00071 0.00068 0.00059 0.00077 0.00055 0.00046 0.00064 0.00021 -0.00005 -0.00002 0.00002 -0.00024 -0.00021 0.00053 0.00027 0.00030 -0.00127 -0.00110 -0.00103 -0.00086 -0.00123 -0.00106 0.00021 0.00031 0.00024 -0.00014 -0.00004 -0.00011 0.00002 0.00011 0.00004 -0.00089 -0.00059 -0.00069 -0.00109 -0.00079 -0.00088 -0.00115 -0.00085 -0.00095 0.00034 0.00012 -0.00016 -0.00038 0.00054 0.00037 0.00055 0.00043 0.00026 0.00044 0.00046 0.00029 0.00047 -0.00069 -0.00076 -0.00064 -0.00162 -0.00169 -0.00156 -0.00053 -0.00042 0.00046 0.00056 -0.00127 -0.00201 -0.00190 -0.00131 -0.00206 -0.00195 -0.00145 -0.00219 -0.00208 -0.00031 -0.00027 -0.00010 -0.00018 -0.00014 0.00003 -0.00016 -0.00011 0.00006 0.00169 0.00246 0.00242 0.00152 0.00229 0.00225 0.00071 0.00079 0.00062 0.00070 0.00080 0.00089 -0.00031 -0.00040 -0.00041 -0.00050 2.86135 2.85033 2.36947 2.39828 2.96107 3.01743 2.94637 2.10728 2.91389 2.91796 2.09778 2.92007 2.91485 2.94861 2.94290 2.93409 2.10909 2.91318 2.91234 2.95484 2.93596 2.08497 2.08833 2.83206 2.07535 2.09570 2.08988 2.92921 2.09094 2.09664 2.86982 2.59159 2.94100 2.08552 2.09061 2.92083 2.09259 2.08856 2.09867 2.08798 2.92394 2.09266 2.08775 2.06785 2.07325 2.08810 2.08757 2.08412 2.88197 2.08706 2.09381 2.78795 2.07492 1.97514 1.97126 1.83840 1.96511 1.83092 1.86897 1.88484 1.92719 1.91723 1.94728 1.89214 1.89486 1.90758 1.87248 1.89238 1.87757 1.96589 1.94552 1.96552 2.10346 1.85497 1.82122 1.84762 1.85388 1.90055 1.76485 1.98785 2.04127 1.93499 1.83110 1.97874 1.91857 1.90823 1.91774 1.88970 1.84588 2.06544 1.93717 2.19873 1.99338 2.00968 1.92218 1.90480 1.93498 1.92014 1.91776 1.86312 1.95259 1.92528 1.90310 1.90827 1.90377 1.86881 2.03994 2.14622 2.09617 1.79094 1.96756 1.93820 1.95614 1.93864 1.87342 2.02528 1.87568 1.90309 1.87545 1.91758 1.85915 1.95332 1.89190 1.92735 1.91360 1.91673 1.85832 2.20557 2.18644 1.89117 1.84608 1.94781 2.00099 1.88144 1.92771 1.85758 1.99126 2.00508 2.10591 2.07791 2.01398 1.96405 1.90400 1.94779 1.88060 1.88135 1.88322 1.96452 1.93234 1.94838 1.89707 1.86065 1.85606 2.16993 2.09674 2.01611 2.13347 2.12504 2.02324 3.11923 0.98583 -1.10352 -0.90524 -3.03864 1.15519 1.12881 -1.00459 -3.09394 1.10981 -0.92110 -3.02442 -1.15203 3.10025 0.99693 3.10473 1.07383 -1.02949 0.88836 -1.26562 2.99854 -3.13099 0.99822 -1.02081 -1.12748 3.00172 0.98269 1.02582 -3.09555 -0.98960 -3.13636 -0.97454 1.13141 -1.05063 1.11118 -3.06605 -0.95381 -3.08207 1.15352 -3.05008 1.10484 -0.94275 1.14900 -0.97927 -3.02686 1.29050 2.54745 -1.04015 -2.96503 -1.70808 0.98751 -0.81415 0.44280 3.13839 0.90014 -2.19716 -1.15046 2.03543 2.96942 -0.12788 2.66830 0.56956 -1.43907 -1.50155 2.68290 0.67427 0.61097 -1.48777 2.78678 -1.09852 3.02484 1.07077 2.87371 0.71388 -1.24018 0.92131 -1.23851 3.09061 -2.92954 1.24608 -0.85698 -0.70070 -2.80828 1.37185 1.24717 -0.86040 -2.96346 1.00115 -1.10843 3.12740 2.98643 0.87685 -1.17050 -1.19904 2.97456 0.92721 2.68967 -0.45757 0.62939 -2.51785 -1.52257 1.61338 0.97255 3.05872 -1.14519 3.12322 -1.07380 1.00548 -0.94120 1.14497 -3.05894 -0.92538 1.17497 -3.06183 1.22905 -2.95378 -0.90740 -3.04598 -0.94562 1.10076 -0.05093 2.63875 -2.74292 -0.05324 0.91191 -1.20066 3.05301 3.04991 0.93733 -1.09218 -1.19502 2.97559 0.94607 -0.92114 1.17883 -3.06826 2.17750 -2.00572 0.03038 -0.11676 3.05690 3.07051 -0.03902 0.40315 -1.63830 2.53142 2.51856 0.47712 -1.63635 -1.66910 2.57264 0.45918 -0.85499 -2.98221 1.23675 1.24387 -0.88335 -2.94757 -3.02335 1.13261 -0.93161 -3.11037 -1.02466 0.99815 0.03679 2.12250 -2.13787 -2.60238 0.59596 -0.45529 2.74305 1.53898 -1.54587 3.06854 -0.12950 -0.10378 2.98137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000016 0.005996 0.001051 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.828176e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 20 21 21 21 22 22 10 19 17 23 5 6 9 24 7 12 25 10 13 15 8 14 26 11 17 20 11 27 28 19 29 30 31 16 32 33 16 22 18 34 35 21 36 37 38 39 18 40 41 42 43 44 45 46 23 47 48 23 49 1.5141 1.5082 1.2539 1.2691 1.567 1.5968 1.5591 1.1152 1.5419 1.5441 1.1101 1.5452 1.5424 1.5603 1.5572 1.5526 1.1161 1.5416 1.5412 1.5637 1.5537 1.1033 1.1051 1.4987 1.0983 1.109 1.1059 1.5499 1.1065 1.1095 1.5186 1.3714 1.5562 1.1036 1.1063 1.5455 1.1074 1.1052 1.1106 1.1049 1.5472 1.1075 1.1048 1.0943 1.0971 1.105 1.1047 1.1029 1.5251 1.1044 1.108 1.4753 1.098 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0001|-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 5 5 5 6 6 9 4 4 4 7 7 12 4 4 4 10 10 13 5 5 5 8 8 14 7 7 7 11 11 17 4 4 4 11 11 27 1 1 6 6 19 8 8 8 9 9 30 5 5 5 16 16 32 6 6 16 7 7 7 18 18 34 6 6 6 21 21 36 12 12 12 13 13 38 2 2 8 14 14 14 17 17 40 1 1 10 10 42 8 8 8 44 44 45 15 15 15 23 23 47 13 13 23 3 3 21 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 6 9 24 9 24 24 7 12 25 12 25 25 10 13 15 13 15 15 8 14 26 14 26 26 11 17 20 17 20 20 11 27 28 27 28 28 6 29 19 29 29 9 30 31 30 31 31 16 32 33 32 33 33 16 22 22 18 34 35 34 35 35 21 36 37 36 37 37 13 38 39 38 39 39 8 18 18 17 40 41 40 41 41 42 43 42 43 43 44 45 46 45 46 46 23 47 48 47 48 48 23 49 49 21 22 22 113.1604 112.9676 105.3151 112.6036 104.8995 107.0743 107.9924 110.4112 109.8637 111.5628 108.4086 108.5739 109.2975 107.2886 108.4395 107.55 112.6496 111.4657 112.6163 120.5108 106.2837 104.3514 105.8667 106.219 108.9017 101.1197 113.9026 116.9621 110.8715 104.8862 113.3795 109.9313 109.3217 109.8782 108.2668 105.7666 118.3565 111.0059 125.993 114.189 115.1455 110.1401 109.124 110.8689 110.0068 109.8846 106.7555 111.887 110.3151 109.028 109.3241 109.0812 107.0778 116.8809 122.9691 120.1035 102.6013 112.7419 111.0463 112.0762 111.079 107.3442 116.0467 107.4598 109.0484 107.4551 109.8592 106.5248 111.9341 108.4022 110.4276 109.6228 109.8115 106.481 126.3584 125.2804 108.3602 105.7684 111.5752 114.6763 107.7762 110.4666 106.4362 114.0916 114.8764 120.6753 119.0501 115.3876 112.5329 109.0925 111.6054 107.7443 107.7907 107.9002 112.5622 110.7182 111.6467 108.6921 106.5889 106.3441 124.3299 120.1338 115.5131 122.2415 121.747 115.9292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 6 6 6 9 9 9 24 24 24 5 5 5 9 9 9 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 12 12 12 25 25 25 4 4 4 7 7 7 25 25 25 4 4 4 13 13 13 15 15 15 4 4 10 10 15 15 4 4 4 10 10 10 13 13 13 5 5 5 14 14 14 26 26 26 5 5 5 8 8 8 26 26 26 7 7 7 17 17 17 20 20 20 7 7 11 11 20 20 7 7 7 11 11 11 17 17 17 4 4 4 27 27 27 28 28 28 6 6 29 29 5 5 5 32 32 32 33 33 33 6 6 6 22 22 22 6 6 16 16 7 7 7 34 34 34 35 35 35 6 6 6 36 36 36 37 37 37 2 2 2 8 8 8 15 15 47 47 48 48 13 13 49 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 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 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 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 19 19 19 19 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 22 22 22 22 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 18 18 18 18 18 18 23 23 23 23 23 23 23 23 23 7 12 25 7 12 25 7 12 25 10 13 15 10 13 15 10 13 15 11 27 28 11 27 28 11 27 28 8 14 26 8 14 26 8 14 26 16 32 33 16 32 33 16 32 33 1 19 29 1 19 29 1 19 29 16 22 16 22 16 22 21 36 37 21 36 37 21 36 37 11 17 20 11 17 20 11 17 20 18 34 35 18 34 35 18 34 35 9 30 31 9 30 31 9 30 31 2 18 2 18 2 18 44 45 46 44 45 46 44 45 46 8 30 31 8 30 31 8 30 31 42 43 42 43 13 38 39 13 38 39 13 38 39 12 38 39 12 38 39 23 49 23 49 17 40 41 17 40 41 17 40 41 23 47 48 23 47 48 23 47 48 14 40 41 14 40 41 3 22 3 22 3 22 3 21 3 178.7175 56.4984 -63.2244 -51.8376 -174.0567 66.2205 64.6942 -57.5249 -177.2478 63.5389 -52.7942 -173.3101 -66.0912 177.5757 57.0597 177.8125 61.4794 -59.0366 50.8459 -72.5761 171.739 -179.425 57.1529 -58.5319 -64.6386 171.9393 56.2545 58.7711 -177.3685 -56.712 -179.7205 -55.8601 64.7964 -60.216 63.6444 -175.6991 -54.6405 -176.5782 66.1041 -174.7357 63.3266 -53.9912 65.8577 -56.08 -173.3978 73.8356 145.8636 -59.7142 -169.9976 -97.9696 56.4526 -46.778 25.25 179.6722 51.5599 -125.9567 -65.9203 116.563 170.1376 -7.3791 152.9224 32.6763 -82.4135 -85.9732 153.7807 38.6909 35.0356 -85.2105 159.6997 -62.9523 173.2878 61.3571 164.6481 40.8882 -71.0425 52.7815 -70.9784 177.0909 -167.8858 71.3647 -49.142 -40.1866 -160.9361 78.5573 71.4259 -49.3236 -169.8302 57.3493 -63.5058 179.1881 171.1084 50.2534 -67.0527 -68.7306 170.4143 53.1082 154.1796 -26.1536 36.1202 -144.2131 -87.1662 92.5006 55.7109 175.2339 -65.6282 178.9549 -61.5221 57.6158 -53.9278 65.5952 -175.2669 -52.9696 67.3547 -175.3906 70.4816 -169.1941 -51.9394 -174.4557 -54.1314 63.1233 -2.9374 151.1825 -157.1484 -3.0285 52.2178 -68.8142 174.8927 174.7222 53.6902 -62.6029 -68.4959 170.4721 54.179 -52.7375 67.5855 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 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6.450586 6.985125 7.294017 6.214473 8.833366 8.970590 2.437922 2.565248 5.940553 5.913824 9.759895 10.467647 3.515929 5.264905 8.895596 8.567199 7.392846 0.000000 3.773369 9.615558 2.923754 4.495527 5.636027 3.007557 6.960137 7.353822 5.070114 3.286435 6.581922 5.754292 3.307585 8.312884 2.208978 4.717682 8.821516 9.371674 2.880934 7.640188 1.108003 3.000472 2.125666 4.737111 5.782220 7.027443 5.099822 4.709687 4.237394 6.832885 7.137557 6.712783 6.031282 8.574314 8.474181 3.088563 2.508267 4.895779 5.211884 9.813054 10.269455 2.046242 3.679293 8.369129 8.227135 6.807415 1.770929 0.000000 5.846708 9.443616 2.619641 4.492494 4.832036 3.557183 6.084240 7.224642 5.922442 4.455393 7.022342 3.885028 2.144321 7.008315 3.969687 2.709228 8.397248 8.316682 5.129728 7.868249 3.519278 1.098003 2.185728 4.279886 5.328304 5.932456 6.352310 6.046118 4.695239 6.999444 7.992874 4.619356 3.793560 6.752924 7.295513 4.203339 5.017245 3.429790 2.314712 8.504380 9.236888 5.076994 5.693791 8.251509 8.799980 7.315568 4.311823 3.907844 0.000000 0.5220122 0.1577179 0.1457089 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= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18145 NPrTT= 91512 LenC2= 16304 LenP2D= 52185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.57D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 273 273 273 273 273 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1001.55081646706 -1001.71039932965 -0.159582862597 -1001.88109114160 -0.170691811943 -999.145109997334 2.735981144262 -1001.64445424382 -2.499344246489 -1001.97595965548 -0.331505411658 -1001.99897954220 -0.023019886715 -1002.00125016219 -0.002270619990 -1002.00149625060 -0.000246088415 -1002.00150443955 -0.000008188949 -1002.00153487385 -0.000030434301 -1002.00153550008 -0.000000626233 -1002.00153550162 -0.000000001536 -1002.00153581270 -0.000000311077 -1002.00153584335 -0.000000030657 -1002.00153584468 -0.000000001324 -1002.00153584501 -0.000000000328 -1002.00153584497 0.000000000033 -1002.00153584499 -0.000000000017 -1002.00153584 19 9.980189672104e+02 -6.502869135396e+03 2.418030090831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.12216310e-01 1.01860679e+00 1.30109346e+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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016143625 -0.033635811 -0.001295471 -0.049538096 -0.053291225 -0.030398956 0.068285932 0.024856868 -0.039948070 -0.001715054 0.000943979 0.002641451 -0.001058272 0.004768503 -0.006920051 0.003725800 0.000373558 -0.009166081 -0.001433754 -0.004189499 0.004209994 -0.001029915 0.005314149 -0.015399549 0.003840422 -0.009318255 0.001477006 0.000269181 0.011608878 0.000702117 -0.005875460 -0.009204331 -0.002673118 -0.006477692 0.003157152 0.004417517 -0.017115707 -0.001137740 0.010380578 0.002152271 0.007141075 0.001727147 -0.004602758 -0.012728197 0.001846956 0.004154899 0.012728457 0.003850557 0.046300941 0.041400194 0.025290774 -0.005650577 0.012264534 0.002568295 0.010582133 0.007249724 0.006018434 0.002941293 -0.000943449 0.007027942 0.007040274 -0.012808485 -0.000683751 0.023085246 0.002967931 -0.012556214 -0.055345602 -0.020773791 0.034273892 -0.000477482 0.000548378 0.004455023 -0.002113471 0.003497791 -0.005169582 -0.000710263 -0.003286287 0.004872652 0.000109851 0.001345279 -0.003296656 -0.000650217 0.001023505 0.000395413 0.004654447 0.000230699 0.002858031 0.000027269 0.002766729 -0.000955367 0.000849767 -0.000291652 0.000631980 0.000015105 -0.000066466 0.001238028 0.000629512 -0.002195893 -0.001537509 0.000260464 0.002116062 -0.000247815 0.000624719 -0.000922211 0.002668262 -0.000361579 0.002620897 0.001751268 0.000864191 0.005272478 -0.001750670 -0.003191902 -0.001456780 0.000251868 0.001690229 -0.003674845 -0.000626173 -0.000142595 -0.001959498 -0.001946874 -0.002272326 -0.001659213 0.000468197 -0.001067436 0.002550506 0.003026699 -0.000256728 0.003672949 0.007078362 -0.003234756 0.004514798 0.004371271 -0.003151968 -0.003299986 -0.001497286 0.002678229 -0.000651797 0.002437045 -0.000340408 0.004146520 0.000666750 0.000414413 0.003838371 -0.008157815 -0.001238946 0.004575447 0.000623502 0.068285932 0.013635315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1002.02116015150 -1002.02120668087 -0.000046529362 -1002.02120487203 0.000001808834 -1002.02141861044 -0.000213738409 -1002.02141914665 -0.000000536214 -1002.02141882082 0.000000325837 -1002.02141942318 -0.000000602359 -1002.02141946011 -0.000000036934 -1002.02141946202 -0.000000001908 -1002.02141946225 -0.000000000231 -1002.02141946236 -0.000000000108 -1002.02141946239 -0.000000000036 -1002.02141946 12 9.969794308357e+02 -6.451041517930e+03 2.392775787660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787604 -18.758311 -18.747355 -9.986474 -9.982785 -9.971914 -9.962605 -9.945110 -9.943940 -9.920820 -9.919827 -9.919510 -9.916385 -9.913672 -9.912191 -9.911962 -9.910492 -9.909869 -9.908828 -9.907990 -9.897295 -9.896972 -9.894444 -0.976343 -0.953423 -0.939243 -0.806977 -0.786456 -0.738958 -0.731946 -0.707614 -0.690939 -0.670425 -0.657182 -0.630313 -0.617737 -0.601002 -0.590848 -0.586525 -0.557478 -0.550050 -0.524004 -0.509106 -0.504541 -0.483443 -0.463110 -0.456111 -0.437949 -0.433510 -0.425829 -0.423529 -0.414710 -0.410193 -0.405538 -0.396792 -0.391326 -0.382157 -0.378751 -0.370756 -0.361585 -0.361539 -0.357832 -0.354847 -0.352246 -0.345883 -0.344208 -0.340779 -0.332907 -0.325933 -0.321085 -0.319875 -0.310345 -0.305872 -0.302721 -0.298058 -0.296850 -0.290325 -0.287042 -0.276533 -0.267801 -0.258045 -0.241157 -0.225941 -0.195744 -0.193861 -0.095657 -0.066645 0.004133 0.014407 0.030454 0.054940 0.063763 0.066668 0.070499 0.076796 0.089353 0.090256 0.100421 0.102860 0.107373 0.112370 0.113878 0.119151 0.121533 0.122324 0.125850 0.128861 0.132631 0.142170 0.143337 0.148899 0.149666 0.154287 0.155494 0.161362 0.164371 0.170645 0.177070 0.178015 0.179605 0.188469 0.192760 0.194751 0.198948 0.204869 0.207561 0.212113 0.215018 0.224045 0.227070 0.228257 0.234279 0.240149 0.244559 0.247106 0.249766 0.269337 0.273800 0.281260 0.285698 0.288644 0.291457 0.298903 0.303740 0.307457 0.316631 0.320740 0.326989 0.332585 0.338491 0.347778 0.350070 0.354394 0.361938 0.370681 0.371343 0.373185 0.382971 0.386351 0.387097 0.395777 0.399274 0.409294 0.418023 0.425399 0.429808 0.438410 0.442378 0.454934 0.465427 0.469019 0.472869 0.479752 0.486267 0.493452 0.503574 0.509065 0.515007 0.519075 0.520823 0.530010 0.541124 0.551631 0.560123 0.562739 0.575047 0.585103 0.599148 0.604250 0.614670 0.634394 0.636764 0.653876 0.675445 0.686646 0.698518 0.718976 0.731356 0.742268 0.783001 0.806228 0.817867 0.828866 0.842069 0.855937 0.863509 0.868745 0.872262 0.874640 0.882883 0.895954 0.903789 0.920017 0.931480 0.934540 0.948540 0.956767 0.972100 0.978996 0.990690 0.992832 1.007422 1.024154 1.040712 1.057778 1.074239 1.078485 1.081834 1.102107 1.107222 1.111809 1.123613 1.133076 1.142429 1.161409 1.176755 1.181191 1.189799 1.202737 1.221145 1.229337 1.249638 1.259548 1.273716 1.291432 1.315875 1.329231 1.367658 1.373485 1.399435 1.426991 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0.96853 1.02075 0.99200 1.29394 0.29533 0.30176 0.45732 1.13254 0.85913 0.97906 0.85418 1.18912 1.20282 0.97650 0.32587 0.33615 0.32218 1.13255 0.85913 0.97731 0.86812 1.04333 1.32988 0.98592 0.28000 0.43629 0.31650 1.17439 0.81391 0.71693 0.64272 0.82854 0.87362 0.88632 -0.00255 0.08778 0.14128 1.17430 0.81392 0.71691 0.60748 0.86520 0.86173 0.89709 0.02928 0.03535 0.12948 1.17434 0.81371 0.71462 0.65796 0.87224 0.86189 0.84934 0.01318 -0.12595 -0.10089 1.17433 0.81394 0.71629 0.62509 0.86738 0.85438 0.89381 0.03282 0.01695 0.15087 1.17433 0.81385 0.71990 0.54422 0.86237 0.87382 0.85495 -0.07023 -0.02150 -0.06299 1.17424 0.81411 0.71623 0.67122 0.86493 0.87176 0.93402 0.08561 0.14266 0.24476 1.17443 0.81387 0.75669 0.58371 0.88127 0.75447 0.92285 0.09435 0.05418 0.09441 1.17428 0.81412 0.71906 0.67443 0.85855 0.90636 0.89609 0.10377 0.19676 0.18394 1.17428 0.81415 0.72091 0.65483 0.85666 0.88761 0.91623 0.07230 0.14485 0.23687 1.17452 0.81376 0.75853 0.41441 0.87413 0.88903 0.76348 -0.04606 -0.25851 0.09206 1.17427 0.81418 0.71911 0.65672 0.84580 0.90612 0.91075 0.08869 0.21662 0.20936 1.17425 0.81418 0.71595 0.69954 0.85797 0.91271 0.90267 0.06894 0.20686 0.20468 1.17423 0.81411 0.71789 0.71244 0.87865 0.89906 0.90609 0.14743 0.18223 0.21816 1.17474 0.81366 0.79382 0.39448 0.87527 0.87709 0.66841 0.10649 0.08188 0.17231 1.17427 0.81415 0.72296 0.64848 0.89961 0.86077 0.91549 0.14806 0.10491 0.22103 1.17438 0.81418 0.75930 0.64260 0.80268 0.82894 0.96964 0.08951 0.12679 0.18519 1.17423 0.81423 0.72059 0.73454 0.93214 0.91985 0.85789 0.25227 0.24202 0.15042 1.17424 0.81409 0.72115 0.67265 0.87902 0.87906 0.93000 0.11836 0.13010 0.24458 1.17438 0.81391 0.74701 0.62468 0.88044 0.92832 0.81333 0.16710 0.21308 0.21917 1.17464 0.81388 0.79272 0.34839 0.80821 0.92548 0.72691 0.07706 0.02564 0.12404 0.51400 0.26870 0.51904 0.23902 0.51502 0.26316 0.51447 0.22345 0.51768 0.25136 0.52035 0.24717 0.51327 0.27520 0.51235 0.25718 0.51585 0.25634 0.51318 0.26776 0.51575 0.25066 0.51482 0.26854 0.51414 0.26083 0.51162 0.23767 0.51126 0.26821 0.51384 0.24636 0.50578 0.24584 0.50731 0.24435 0.51680 0.25929 0.51387 0.26540 0.51249 0.26293 0.50916 0.24657 0.51226 0.24397 0.50816 0.24238 0.51021 0.26867 0.51081 0.23079 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.297730 -0.177545 -0.229035 -0.162953 -0.130732 0.269578 -0.145860 0.311273 -0.519546 -0.130218 -0.527376 -0.478702 0.524669 -0.541619 -0.557764 -0.650292 0.041860 -0.509711 -0.393192 -0.798187 -0.563244 -0.581422 0.183041 0.217304 0.241943 0.221826 0.262080 0.230962 0.232476 0.211530 0.230463 0.227808 0.219055 0.233588 0.216632 0.225030 0.250710 0.220529 0.239800 0.248376 0.248341 0.223910 0.220732 0.224580 0.244270 0.243774 0.249467 0.221122 0.258399 0.00000 -2.95206654e-01 1.00024547e+00 1.44529423e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7503 2.5424 3.6736 4.5301 -177.4547 -138.6268 -139.6762 -20.0865 7.8898 4.4238 -25.5355 13.2924 12.2430 -20.0865 7.8898 4.4238 4.3019 21.8538 13.7572 20.6704 9.2694 134.5084 -1.2013 0.8698 -9.3942 31.5818 -9075.3690 -1733.7725 -1120.2880 -665.0397 257.6160 -17.0103 116.6075 160.0656 111.6474 -1553.9835 -1587.1222 -509.6259 15.0304 11.4122 -87.0206 0 -1002.0214195 5.084E-9 3.136E-5 -18.9849831,9.882585,9.102398,-14.9337856,5.8658429,3.2889843 C01 [X(C20H26O3)] -0.2952067 1.0002455 1.4452942 @ -0.000056874 -0.000054086 -0.000024968 0.000026007 0.000046311 0.000027314 0.000003283 -0.000021052 0.000000105 0.000008480 0.000050009 -0.000061704 0.000012636 -0.000028646 0.000029023 0.000020802 -0.000035793 0.000026851 0.000030397 0.000039572 -0.000008811 -0.000085991 -0.000042243 0.000064750 -0.000033606 0.000001963 0.000030320 -0.000018057 0.000103062 0.000053385 0.000016063 0.000059923 -0.000016907 -0.000062436 0.000004695 -0.000030302 -0.000029884 -0.000002532 -0.000002201 -0.000016867 -0.000007238 0.000000770 -0.000044618 -0.000028785 -0.000022829 0.000085725 0.000004057 0.000028785 -0.000031059 -0.000121962 -0.000053850 -0.000001316 0.000004938 -0.000061220 0.000064722 0.000000062 0.000052362 0.000038554 -0.000000360 -0.000008064 0.000063623 0.000029095 0.000036335 -0.000001522 0.000040664 -0.000023093 0.000019563 0.000012967 -0.000096916 0.000015843 -0.000020366 0.000021269 0.000028078 -0.000005732 -0.000033241 0.000002913 -0.000022776 0.000007009 0.000005403 0.000004779 0.000035030 0.000007902 -0.000029011 0.000016605 0.000009168 -0.000042338 0.000003380 -0.000010783 -0.000022576 -0.000006248 0.000004251 -0.000017100 0.000008932 -0.000020098 0.000002668 -0.000021355 0.000008069 0.000003955 -0.000000760 0.000000484 -0.000000002 -0.000010370 -0.000004476 0.000015858 0.000003817 -0.000001424 -0.000020959 0.000014103 -0.000028007 0.000002510 0.000005217 -0.000018776 0.000038037 -0.000034898 -0.000003457 0.000011072 0.000005148 -0.000023464 -0.000011728 0.000019690 -0.000003312 -0.000000850 0.000019344 -0.000014874 0.000022876 -0.000021820 0.000013057 0.000027992 0.000003530 -0.000003347 0.000013876 0.000009078 0.000007237 0.000001577 0.000003061 0.000024515 0.000004036 0.000014321 0.000002941 -0.000000515 0.000009858 -0.000008949 -0.000012016 0.000000269 0.000003478 0.000002115 -0.000010104 288.2121999999998 AuxInfo=1/0/N:20,16,12,14,18,21,9,11,15,22,19,13,23,5,7,4,17,10,8,6,3,2,1/CRV:10.3,12.3,13.3,17.3,21.1,22.1/rA:49OO1O1CCCCCCCCCC3CCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s1s6;s8s9;s5;s6;s7;s6;s12s13;s2s8;s14s17;s1s10;s8;s15;s13;s3s21s22;s4;s5;s7;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000196617 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H26O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:20,16,12,14,18,21,9,11,15,22,19,13,23,5,7,4,17,10,8,6,3,2,1/CRV:10.3,12.3,13.3,17.3,21.1,22.1/rA:49OO1O1CCCCCCCCCC3CCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s1s6;s8s9;s5;s6;s7;s6;s12s13;s2s8;s14s17;s1s10;s8;s15;s13;s3s21s22;s4;s5;s7;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15940.inp" -scrdir="/scratch/" chk=000196617-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 000196617 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000700 0.000140 0.074951 0.023187 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.045834e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2059.2648819782 282 656 282 85 85 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2121999999998 AuxInfo=1/0/N:20,16,12,14,18,21,9,11,15,22,19,13,23,5,7,4,17,10,8,6,3,2,1/CRV:10.3,12.3,13.3,17.3,21.1,22.1/rA:49OO1O1CCCCCCCCCC3CCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s1s6;s8s9;s5;s6;s7;s6;s12s13;s2s8;s14s17;s1s10;s8;s15;s13;s3s21s22;s4;s5;s7;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.217710 0.000000 6.237187 10.532354 0.000000 3.274717 5.304708 5.472170 0.000000 4.004762 4.960467 6.426175 1.566973 0.000000 2.627213 6.858728 4.310535 1.596820 2.640735 0.000000 5.115226 3.579645 7.615877 2.515028 1.541869 3.968189 0.000000 4.950046 2.497796 8.422527 2.992520 2.578536 4.488519 1.557192 0.000000 3.088935 4.600501 6.494015 1.559146 2.606342 2.625757 2.939548 2.537681 0.000000 1.514077 7.268178 5.270076 2.562836 3.122307 1.545158 4.511738 4.817568 3.134237 0.000000 4.475776 3.093155 7.747792 2.601402 3.047141 4.023942 2.521262 1.541619 1.553658 4.552000 0.000000 4.950567 6.127511 5.947159 2.554875 1.544116 3.062102 2.551796 3.948576 3.956372 3.703683 4.452563 0.000000 3.904720 7.682477 3.659350 2.528392 2.969087 1.542410 4.377910 5.324716 3.939891 2.490750 5.128803 2.543030 0.000000 6.329886 3.689889 8.838919 3.989065 2.686769 5.312352 1.552606 2.456415 4.428511 5.682925 3.818547 3.176732 5.482973 0.000000 3.070816 7.500301 3.692213 2.561332 3.978475 1.560276 5.069263 5.356311 3.029798 2.584337 4.465539 4.436067 2.564145 6.538060 0.000000 4.577149 7.477743 4.903407 2.983438 2.563384 2.608328 3.931977 5.140334 4.477320 3.104773 5.388263 1.549941 1.518626 4.663759 3.957127 0.000000 6.475713 1.253921 9.678949 4.388145 3.818072 5.941162 2.392878 1.541204 3.959367 6.340379 2.628005 4.934583 6.642539 2.474772 6.766218 6.313199 0.000000 7.210080 2.491469 9.946104 4.892903 3.895059 6.384284 2.426257 2.504302 4.920186 6.799226 3.841557 4.603628 6.755880 1.556234 7.421853 6.106877 1.547242 0.000000 1.508211 8.501132 5.438587 3.935810 4.616428 2.712061 5.971820 6.119434 4.225689 1.498663 5.707139 5.140275 3.533460 7.135782 3.089755 4.313219 7.657047 8.212511 0.000000 4.583580 3.220026 9.120243 3.699229 3.141296 4.889973 2.615924 1.563660 3.106824 4.710825 2.557200 4.559356 5.825296 3.089131 5.878487 5.546985 2.461414 3.246532 5.839883 0.000000 4.023724 9.009870 2.449851 3.936736 5.194910 2.634525 6.405020 6.845490 4.572912 3.422658 5.998699 5.299835 2.929720 7.806306 1.545496 4.440868 8.244314 8.797245 3.463421 7.344792 0.000000 4.863541 8.799708 2.399456 3.652926 4.252128 2.561605 5.559599 6.535307 4.987120 3.549365 6.191850 3.630819 1.371367 6.658017 2.880323 2.505190 7.802596 7.902517 4.225581 7.143420 2.543599 0.000000 5.030375 9.445894 1.269130 4.279123 5.258369 3.047147 6.502176 7.259056 5.313535 4.026434 6.619685 4.918206 2.517731 7.761562 2.554049 3.898034 8.570866 8.878591 4.322358 7.886722 1.525090 1.475264 0.000000 4.252464 5.391050 5.153378 1.115161 2.149901 2.170056 2.724737 3.376447 2.166916 3.487291 2.851894 2.709207 2.701728 4.180225 2.713188 3.246591 4.538288 4.977984 4.788086 4.428206 3.955521 3.529469 4.090964 0.000000 3.554211 5.241424 6.947812 2.206785 1.110121 2.912163 2.165823 2.806768 2.908228 2.800151 3.441694 2.169948 3.361818 2.972181 4.352022 2.840057 4.105249 4.199322 4.208560 2.764513 5.542959 4.726941 5.730527 3.082549 0.000000 5.693472 3.672081 7.334666 2.662025 2.141969 4.156266 1.116082 2.149605 3.163935 5.028145 2.638816 2.786980 4.457335 2.150400 5.036737 4.173335 2.654228 2.697251 6.486554 3.534279 6.321094 5.453837 6.319257 2.393844 3.061270 0.000000 2.321542 4.972616 6.938991 2.195661 2.957495 2.843872 3.449204 2.866618 1.103271 2.764822 2.190144 4.370245 4.258966 4.784993 3.355682 4.733090 4.344557 5.320428 3.674852 2.836998 4.833616 5.387834 5.710911 3.085653 2.832304 3.951931 0.000000 3.306009 5.235114 6.160313 2.189143 3.546759 2.846013 3.904178 3.482615 1.105092 3.519126 2.170577 4.730897 4.230168 5.427134 2.633910 5.070385 4.771375 5.828119 4.352105 4.108431 4.135908 5.043574 5.061456 2.461967 3.925645 3.907484 1.760966 0.000000 2.165819 7.130817 5.967394 2.849044 2.811054 2.232574 4.218883 4.649127 3.544783 1.098267 4.742572 3.298676 2.755162 5.152532 3.563928 2.786436 6.107853 6.377123 2.202488 4.363326 4.382445 3.966296 4.742460 3.837337 2.192598 4.907860 3.114407 4.189575 0.000000 5.281122 3.142809 7.626915 2.915000 3.460649 4.372926 2.774191 2.174088 2.196063 5.203512 1.108992 4.635928 5.320206 4.044804 4.633798 5.640247 2.814897 3.932543 6.391794 3.509009 6.097171 6.227306 6.600057 2.721104 4.121712 2.420379 3.100686 2.470144 5.467410 0.000000 4.764496 3.029345 8.533071 3.548464 4.048318 4.814066 3.498043 2.194144 2.192186 5.159352 1.105900 5.508500 6.057653 4.629616 5.080886 6.387070 2.964421 4.401031 6.133571 2.757394 6.616479 7.106466 7.408642 3.860024 4.265840 3.673286 2.477977 2.525287 5.399029 1.777642 0.000000 5.659732 6.291581 6.882612 3.521393 2.189731 4.060449 2.832273 4.272921 4.783816 4.448136 5.089515 1.106474 3.488693 2.880080 5.498138 2.182112 5.049142 4.413359 5.847992 4.715654 6.334704 4.530193 5.895564 3.738610 2.484415 3.226450 5.089814 5.660913 3.812462 5.326067 6.109116 0.000000 5.678783 6.133828 5.770944 2.832478 2.175411 3.476882 2.738841 4.205211 4.233626 4.456216 4.572003 1.109507 2.854986 3.379352 4.592949 2.181208 5.007537 4.635394 5.878435 5.129072 5.400875 3.648846 4.870354 2.524299 3.083091 2.514459 4.877842 4.868842 4.241984 4.484465 5.674166 1.782227 0.000000 6.991768 4.537552 8.757609 4.433032 3.092788 5.642119 2.225605 3.436357 5.147449 6.146860 4.650540 3.035589 5.517444 1.103607 6.888495 4.541671 3.384959 2.220540 7.627014 4.167581 8.026144 6.569911 7.770216 4.443896 3.529624 2.451749 5.602202 6.087406 5.595331 4.703711 5.548883 2.545917 3.032055 0.000000 6.180532 4.218454 9.225022 4.356231 2.916130 5.507515 2.206386 2.860104 4.765799 5.580866 4.316788 3.420094 5.688655 1.106288 6.856862 4.738446 3.036222 2.210007 6.961624 2.901937 8.102243 6.944966 8.100219 4.781813 2.781631 3.083449 4.878717 5.839695 4.881419 4.772205 5.029199 2.921405 3.919349 1.780380 0.000000 3.928514 7.087834 3.843344 2.542686 4.042072 2.167391 4.873647 5.159235 2.940016 3.469882 4.134502 4.503006 2.993296 6.379977 1.107386 4.303610 6.434127 7.122963 4.157467 5.948349 2.154437 3.205001 2.865293 2.264351 4.649156 4.612961 3.586758 2.379657 4.342084 4.047400 4.784405 5.602649 4.411157 6.689092 6.867830 0.000000 2.559194 7.452878 4.570721 2.975576 4.421873 2.186684 5.412527 5.392062 2.889189 2.670134 4.360978 5.158507 3.484545 6.907935 1.105223 4.771445 6.832147 7.669843 2.858874 5.733975 2.184171 3.920020 3.500299 3.336390 4.623479 5.489126 2.967844 2.315864 3.728776 4.673953 4.753232 6.174341 5.421434 7.406999 7.159094 1.773149 0.000000 4.265893 7.769405 5.529263 3.442302 2.864174 2.931265 4.293449 5.359248 4.760615 2.834769 5.726812 2.173156 2.161595 4.894406 4.379838 1.110611 6.586504 6.380492 3.910798 5.448059 4.855480 3.193335 4.488100 3.989323 2.692889 4.780280 4.762107 5.438545 2.209546 6.166062 6.640446 2.456729 3.084113 4.885317 4.714901 4.930485 5.024185 0.000000 5.595806 8.304984 4.841356 3.967867 3.519445 3.540661 4.735320 6.067337 5.501962 4.093961 6.354238 2.195122 2.159729 5.285977 4.713534 1.104904 7.124862 6.753696 5.160801 6.545239 4.928134 2.585354 4.059464 4.027999 3.854847 4.847003 5.819872 6.038075 3.785393 6.498266 7.387042 2.542692 2.486533 4.947509 5.392885 4.995563 5.626182 1.774973 0.000000 7.977868 2.802333 10.103417 5.354448 4.467074 6.872708 2.976709 3.237833 5.466288 7.484508 4.328103 4.971215 7.133503 2.217166 7.812533 6.514409 2.160249 1.107454 8.932371 4.241765 9.140492 8.162061 9.119593 5.210233 4.972871 2.827803 6.032086 6.264269 7.133695 4.131738 4.922972 4.812683 4.755951 2.427623 3.081540 7.377905 8.144578 6.938679 7.048579 0.000000 7.862852 2.833784 10.949027 5.827200 4.736581 7.271822 3.369227 3.270274 5.778483 7.526027 4.681617 5.426691 7.649909 2.253416 8.368575 6.899229 2.193126 1.104752 8.896255 3.588767 9.755341 8.841597 9.858574 6.012361 4.845682 3.779551 6.035030 6.722163 7.005898 4.884207 5.086270 5.078114 5.562189 2.846041 2.459930 8.133547 8.561354 7.048865 7.533678 1.771802 0.000000 2.195333 9.100250 4.857869 4.358002 5.290903 2.981574 6.631816 6.775122 4.614593 2.262015 6.155220 5.745795 3.763983 7.900867 2.808369 4.828322 8.313578 8.939912 1.094267 6.649323 2.808700 4.134515 3.859529 5.037758 5.055829 7.004670 4.203170 4.483020 3.157088 6.722207 6.553467 6.559928 6.341937 8.355257 7.833425 3.901960 2.518938 4.599433 5.581149 9.585998 9.692741 0.000000 2.206920 9.149452 6.169061 4.799260 5.225540 3.636525 6.596687 6.758555 5.110093 2.246426 6.518028 5.662601 4.231525 7.608102 4.164184 4.756820 8.271736 8.741147 1.097118 6.275505 4.402567 4.916710 5.119032 5.710076 4.636488 7.223206 4.441077 5.344608 2.498847 7.280214 6.914791 6.215256 6.511760 8.092877 7.285646 5.234981 3.948185 4.122747 5.532712 9.529219 9.332136 1.852168 0.000000 5.305605 3.516381 9.751431 4.406446 3.485788 5.551863 2.878449 2.233887 4.086507 5.286920 3.534045 4.683901 6.284327 2.776224 6.701600 5.744627 2.673742 2.970175 6.440436 1.104977 8.110699 7.632689 8.522920 5.117086 2.983758 3.890892 3.819628 5.134435 4.730599 4.374773 3.796645 4.576546 5.315886 3.828436 2.270192 6.809729 6.643346 5.549117 6.663594 4.064780 3.032614 7.337271 6.743959 0.000000 5.006462 3.045468 9.863827 4.474216 4.156776 5.642627 3.551268 2.189844 3.543362 5.415196 2.802240 5.619721 6.724717 3.999778 6.443859 6.574201 2.722161 3.797901 6.389831 1.104698 7.945397 8.013153 8.632147 5.166498 3.805968 4.329354 3.181875 4.377341 5.180180 3.758443 2.548698 5.814173 6.137062 5.099768 3.852685 6.480917 6.138356 6.470173 7.595173 4.744151 3.997821 7.148174 6.825511 1.784763 0.000000 3.567977 4.242824 8.501580 3.292603 2.885164 4.197095 2.938874 2.220648 2.765078 3.769637 2.808815 4.314936 5.209099 3.645891 5.225119 5.026899 3.451157 4.150254 4.809170 1.102855 6.631728 6.541067 7.242605 4.221647 2.251238 3.900174 2.189727 3.765220 3.417598 3.858247 3.062811 4.568086 5.037711 4.631138 3.343444 5.478406 5.024443 4.797175 6.080789 5.125237 4.552269 5.663022 5.196033 1.783801 1.784818 0.000000 4.769217 9.484874 2.600742 4.683104 6.059815 3.572531 7.143964 7.477945 5.111376 4.395231 6.461033 6.228537 3.948474 8.599199 2.194553 5.466685 8.825434 9.478890 4.317871 8.056736 1.104442 3.432741 2.150654 4.560683 6.473448 6.954052 5.435871 4.462732 5.404533 6.450586 6.985125 7.294016 6.214473 8.833366 8.970590 2.437922 2.565247 5.940553 5.913824 9.759895 10.467646 3.515930 5.264905 8.895596 8.567198 7.392846 0.000000 3.773369 9.615558 2.923753 4.495526 5.636027 3.007557 6.960137 7.353822 5.070114 3.286435 6.581922 5.754292 3.307585 8.312884 2.208978 4.717682 8.821517 9.371674 2.880934 7.640188 1.108002 3.000473 2.125665 4.737111 5.782220 7.027443 5.099822 4.709687 4.237394 6.832885 7.137557 6.712783 6.031282 8.574314 8.474181 3.088563 2.508266 4.895779 5.211884 9.813054 10.269455 2.046243 3.679293 8.369129 8.227135 6.807416 1.770929 0.000000 5.846709 9.443616 2.619641 4.492494 4.832036 3.557184 6.084240 7.224643 5.922443 4.455394 7.022343 3.885029 2.144321 7.008315 3.969688 2.709228 8.397248 8.316683 5.129728 7.868250 3.519279 1.098003 2.185728 4.279886 5.328304 5.932456 6.352310 6.046119 4.695239 6.999445 7.992874 4.619357 3.793560 6.752924 7.295513 4.203340 5.017245 3.429790 2.314713 8.504380 9.236888 5.076994 5.693792 8.251509 8.799980 7.315568 4.311823 3.907844 0.000000 C20H26O3 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 0 288.2121999999998 AuxInfo=1/0/N:20,16,12,14,18,21,9,11,15,22,19,13,23,5,7,4,17,10,8,6,3,2,1/CRV:10.3,12.3,13.3,17.3,21.1,22.1/rA:49OO1O1CCCCCCCCCC3CCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s7;s4;s1s6;s8s9;s5;s6;s7;s6;s12s13;s2s8;s14s17;s1s10;s8;s15;s13;s3s21s22;s4;s5;s7;s9;s9;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5220122 0.1577179 0.1457089 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= 18145 NPrTT= 91512 LenC2= 16304 LenP2D= 52185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.57D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 273 273 273 273 273 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1001.58046222020 -1001.72848753574 -0.148025315531 -1001.83691369093 -0.108426155197 -999.448198772678 2.388714918254 -1001.68157569032 -2.233376917644 -1001.95312450799 -0.271548817667 -1001.90285887892 0.050265629072 -1002.00642683156 -0.103567952645 -1002.02003266936 -0.013605837798 -1002.02072280165 -0.000690132287 -1002.02078205461 -0.000059252958 -1002.02078831178 -0.000006257176 -1002.02143349104 -0.000645179257 -1002.02143500995 -0.000001518912 -1002.02143448643 0.000000523517 -1002.02143557470 -0.000001088270 -1002.02143559075 -0.000000016044 -1002.02143559652 -0.000000005773 -1002.02143559764 -0.000000001119 -1002.02143559768 -0.000000000040 -1002.02143559767 0.000000000008 -1002.02143559769 -0.000000000020 -1002.02143560 22 9.969792934936e+02 -6.451041409762e+03 2.392775798692e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738184. IVT= 261076 IEndB= 261076 NGot= 939524096 MDV= 143118365 LenX= 143118365 LenY= 143038400 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807491394. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 3.83D+02 1.09D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.62D+02 2.45D+00. 147 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 3.68D-01 4.77D-02. 147 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.61D-04 7.25D-04. 84 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 1.33D-08 8.65D-06. 5 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 1.35D-12 7.14D-08. 2 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 1.18D-15 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 679 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.564 3.608 195.606 12.628 -3.990 174.981 435.015 32.472 346.795 42.501 2.186 334.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7226.100S 2017-10-31T10:17:53.000+01:00 -18.78760 -18.75832 -18.74736 -9.98648 -9.98279 -9.97191 -9.96260 -9.94511 -9.94393 -9.92082 -9.91983 -9.91951 -9.91639 -9.91367 -9.91219 -9.91196 -9.91049 -9.90987 -9.90882 -9.90799 -9.89730 -9.89697 -9.89445 -0.97634 -0.95343 -0.93924 -0.80698 -0.78646 -0.73896 -0.73195 -0.70761 -0.69094 -0.67043 -0.65718 -0.63031 -0.61774 -0.60100 -0.59085 -0.58653 -0.55748 -0.55005 -0.52400 -0.50911 -0.50454 -0.48344 -0.46311 -0.45611 -0.43794 -0.43351 -0.42584 -0.42353 -0.41471 -0.41019 -0.40554 -0.39679 -0.39132 -0.38215 -0.37875 -0.37076 -0.36158 -0.36154 -0.35783 -0.35485 -0.35224 -0.34588 -0.34421 -0.34078 -0.33291 -0.32593 -0.32108 -0.31988 -0.31034 -0.30587 -0.30272 -0.29806 -0.29685 -0.29033 -0.28704 -0.27653 -0.26780 -0.25804 -0.24115 -0.22594 -0.19575 -0.19386 -0.09565 -0.06665 0.00414 0.01441 0.03047 0.05495 0.06376 0.06667 0.07050 0.07679 0.08934 0.09025 0.10042 0.10286 0.10737 0.11237 0.11388 0.11915 0.12154 0.12233 0.12585 0.12886 0.13263 0.14218 0.14334 0.14889 0.14967 0.15429 0.15549 0.16137 0.16437 0.17065 0.17707 0.17802 0.17960 0.18847 0.19276 0.19475 0.19895 0.20487 0.20756 0.21212 0.21502 0.22405 0.22707 0.22827 0.23429 0.24015 0.24457 0.24711 0.24977 0.26934 0.27380 0.28126 0.28570 0.28864 0.29147 0.29890 0.30375 0.30745 0.31663 0.32074 0.32699 0.33259 0.33851 0.34778 0.35007 0.35440 0.36193 0.37068 0.37135 0.37319 0.38298 0.38636 0.38710 0.39579 0.39928 0.40930 0.41803 0.42541 0.42981 0.43841 0.44239 0.45493 0.46543 0.46902 0.47288 0.47976 0.48627 0.49344 0.50358 0.50907 0.51500 0.51908 0.52084 0.52998 0.54111 0.55164 0.56013 0.56275 0.57504 0.58509 0.59916 0.60425 0.61465 0.63437 0.63677 0.65386 0.67545 0.68661 0.69852 0.71897 0.73135 0.74227 0.78301 0.80624 0.81786 0.82886 0.84210 0.85596 0.86351 0.86876 0.87226 0.87465 0.88288 0.89595 0.90378 0.92001 0.93148 0.93453 0.94854 0.95678 0.97209 0.97900 0.99068 0.99284 1.00742 1.02416 1.04071 1.05778 1.07424 1.07849 1.08183 1.10212 1.10723 1.11181 1.12361 1.13307 1.14243 1.16141 1.17676 1.18120 1.18981 1.20274 1.22114 1.22935 1.24964 1.25955 1.27373 1.29140 1.31587 1.32925 1.36766 1.37348 1.39943 1.42699 1.45475 1.47148 1.49561 1.60428 1.62234 1.68113 1.70128 1.71003 22.36367 22.45212 22.47165 22.52525 22.55909 22.59158 22.59358 22.59992 22.61046 22.62332 22.64388 22.65994 22.67031 22.68042 22.68584 22.70503 22.72922 22.74108 22.76022 22.77035 41.49625 41.55139 41.56043 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.297764 -0.177545 -0.229036 -0.163299 -0.130848 0.269018 -0.145217 0.310796 -0.519382 -0.129926 -0.527326 -0.478820 0.524865 -0.541753 -0.557617 -0.650135 0.041828 -0.509641 -0.393183 -0.798054 -0.563369 -0.581480 0.183140 0.217409 0.242029 0.221754 0.262099 0.230984 0.232403 0.211570 0.230461 0.227814 0.219068 0.233590 0.216626 0.225066 0.250709 0.220466 0.239786 0.248361 0.248323 0.223893 0.220727 0.224561 0.244255 0.243785 0.249475 0.221133 0.258403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O C C C C C C C C C C C C C C C C C C C C -0.297764 -0.177545 -0.229036 0.054111 0.111181 0.269018 0.076537 0.310796 -0.026300 0.102477 -0.085296 -0.031938 0.524865 -0.091536 -0.081842 -0.189883 0.041828 -0.012957 0.051437 -0.085452 -0.092762 -0.323078 0.183140 0.00000 3.06454663e-01 -5.42780659e-01 1.66980108e+00 2.68564146e+02 3.60773780e+00 1.95605744e+02 1.26279147e+01 -3.99044437e+00 1.74981033e+02 -12.8282 -0.0006 -0.0002 0.0005 8.3173 12.4264 33.4284 42.9671 64.4132 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2773 42.5980 64.3702 79.1773 96.6594 128.1040 143.1745 149.6486 170.0920 183.0534 188.0921 218.7996 228.5658 253.3819 265.2949 270.9177 282.8800 283.6489 313.3839 359.8580 371.8933 372.6712 398.3341 409.9760 426.5448 461.7368 475.9929 515.4134 520.6351 534.8068 536.5242 558.7963 572.9653 595.4799 619.0871 640.5214 662.0634 696.1406 732.1057 748.5493 775.5544 804.4416 821.1559 824.4127 840.4362 846.2248 864.0785 882.8474 894.7203 913.2826 928.9809 939.9070 960.6107 968.2346 986.3425 994.8015 1006.2547 1012.9583 1016.8988 1020.1578 1033.1210 1045.4981 1049.6383 1074.5737 1081.5467 1088.6207 1104.0150 1113.0021 1117.3180 1124.9397 1131.5998 1138.3577 1164.1976 1169.2085 1177.2695 1195.0051 1199.3906 1203.5411 1221.6496 1229.1211 1240.6478 1251.3610 1257.1177 1262.9629 1271.3250 1279.1052 1281.3691 1290.3298 1304.5328 1312.8380 1320.3544 1325.8908 1333.5560 1338.5330 1343.5437 1347.8595 1354.8663 1359.1983 1366.2058 1382.6514 1384.3202 1426.8645 1445.0771 1462.1260 1464.3562 1471.0990 1474.2012 1477.5970 1478.2389 1487.5470 1487.9995 1496.6118 1587.0109 1628.3391 1654.9238 2906.8244 2921.1394 2957.9595 2961.5184 2972.4709 2978.2836 2988.8135 2989.6806 2993.3647 2997.5258 3003.0939 3015.9854 3037.0419 3045.0108 3045.2378 3051.6893 3057.0975 3064.9517 3071.0103 3074.9658 3076.8849 3078.5288 3086.5023 3095.1291 3119.8297 3185.5853 5.1531 5.7393 5.1435 3.5810 3.0017 5.1173 2.1009 3.6766 3.6756 3.3136 2.5617 2.1037 2.3767 2.4041 2.3115 2.8161 4.0212 2.8382 3.1710 3.2766 4.2683 2.6166 3.3081 2.7787 3.6241 3.6980 2.9898 3.1091 2.4918 2.8392 2.5627 3.0047 3.7810 3.3422 3.8978 3.3440 3.4395 2.8624 3.3456 7.1501 2.0074 2.1705 1.8165 2.1435 3.0935 2.4129 2.2473 1.8206 1.9293 1.8204 1.7432 1.7524 2.4148 2.2572 2.2004 2.1237 2.0297 1.9154 1.8208 1.4158 1.8110 2.3480 2.5056 2.5592 2.6959 2.1135 2.2435 1.8830 1.3463 1.9862 1.3698 1.7381 2.1459 1.5420 1.6291 1.4577 1.5234 2.0153 1.9672 1.4807 1.6427 1.4062 1.7095 1.7240 1.5418 1.3429 2.1372 1.4968 1.3361 1.3763 1.4125 1.4164 1.4719 2.1508 1.3614 1.3926 1.4086 1.4216 1.4845 1.1924 1.5707 1.0794 1.0845 1.0693 1.0842 1.0927 1.0878 1.0919 1.0887 1.1493 1.0754 1.0659 9.9348 7.8008 12.0361 1.0805 1.0814 1.0671 1.0782 1.0656 1.0626 1.0368 1.0646 1.0609 1.0592 1.0662 1.0627 1.0983 1.0984 1.0964 1.0976 1.0984 1.0979 1.1015 1.0997 1.0584 1.0992 1.0850 1.0978 1.0912 1.1162 0.0034 0.0061 0.0126 0.0132 0.0165 0.0495 0.0254 0.0485 0.0627 0.0654 0.0534 0.0593 0.0732 0.0909 0.0959 0.1218 0.1896 0.1345 0.1835 0.2500 0.3478 0.2141 0.3093 0.2752 0.3885 0.4645 0.3991 0.4866 0.3980 0.4785 0.4346 0.5528 0.7313 0.6983 0.8802 0.8083 0.8883 0.8173 1.0565 2.3605 0.7114 0.8276 0.7217 0.8583 1.2874 1.0180 0.9886 0.8361 0.9100 0.8946 0.8863 0.9121 1.3129 1.2468 1.2613 1.2383 1.2109 1.1580 1.1093 0.8681 1.1388 1.5121 1.6264 1.7411 1.8580 1.4757 1.6111 1.3743 0.9903 1.4809 1.0335 1.3270 1.7136 1.2420 1.3303 1.2265 1.2911 1.7199 1.7298 1.3180 1.4897 1.2974 1.5917 1.6202 1.4682 1.2946 2.0674 1.4683 1.3397 1.3976 1.4509 1.4671 1.5423 2.2704 1.4479 1.4906 1.5234 1.5474 1.6326 1.3431 1.7734 1.2948 1.3344 1.3468 1.3697 1.3932 1.3929 1.4045 1.4016 1.4984 1.4028 1.4067 14.7424 12.1865 19.4218 5.3793 5.4366 5.5011 5.5716 5.5471 5.5531 5.4570 5.6067 5.6008 5.6073 5.6655 5.6953 5.9685 6.0002 5.9906 6.0223 6.0482 6.0763 6.1209 6.1263 5.9038 6.1379 6.0898 6.1963 6.2576 6.6739 1.2887 4.3730 3.5786 2.2391 3.7859 2.2929 0.3493 5.3601 1.0565 2.2869 0.8007 0.8890 0.6108 0.5318 0.8588 0.2725 2.3515 0.9107 2.3233 3.7662 7.0317 3.6574 0.7190 1.4712 0.5631 11.0221 0.7319 3.6779 1.4092 1.0209 1.8253 2.9363 4.3036 0.9233 1.7888 1.6399 3.7053 1.0163 12.7926 15.3352 10.4839 0.7593 6.6507 6.0374 22.7020 4.2443 8.1941 20.1383 3.3140 6.0451 16.7942 3.0589 3.7656 7.6428 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