Gaussian 09 GINC-KIMIK2077 CBGUSER 000187692 EM64L-G09RevD.01 11-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 336.21039999999977 0 1 AuxInfo=1/0/N:21,26,15,24,23,19,16,18,13,17,12,20,25,11,14,10,22,7,9,8,6,3,5,4,1,2/CRV:8.3,12.3,13.3,17.3,21.1,23.1/rA:54OOOOO1O1CCCCCCCCCCCC3CC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s7;s1s8;s10s11;s2s9;s7;s9;s4s9;s14;s16;s18s19;s20;s4s5;s22;s23;s6s24;s25;s10;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s19;s3;s21;s21;s21;s23;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20904.inp" -scrdir="/scratch/" chk=000187692.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000187692 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 21 21 21 22 23 23 23 24 24 24 25 26 26 26 8 12 10 14 11 44 17 22 22 25 8 9 11 15 10 12 14 16 17 13 27 13 28 29 30 31 32 18 33 34 35 36 19 37 38 39 40 20 41 20 42 43 21 45 46 47 23 24 48 49 25 50 51 26 52 53 54 1.4613 1.4681 1.4322 1.4605 1.4212 0.9873 1.4584 1.3741 1.2104 1.2097 1.5373 1.5714 1.5819 1.5185 1.536 1.4925 1.5709 1.5434 1.5478 1.5393 1.1041 1.55 1.1091 1.0881 1.0878 1.1013 1.1056 1.498 1.1162 1.0993 1.0956 1.101 1.533 1.109 1.1073 1.1072 1.1076 1.3409 1.0889 1.5021 1.1085 1.1168 1.495 1.0998 1.0989 1.0982 1.5019 1.5262 1.1204 1.1123 1.5178 1.1084 1.1168 1.5004 1.1019 1.0989 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 10 11 17 8 8 8 9 9 11 1 1 7 7 10 7 7 7 14 14 16 2 2 2 8 8 13 3 3 3 7 7 13 1 1 8 8 29 10 10 10 11 11 31 2 2 2 9 9 18 7 7 7 34 34 35 9 9 9 19 19 37 4 4 4 9 9 39 14 14 20 16 16 16 20 20 42 18 18 19 20 20 20 45 45 46 4 4 5 22 22 22 24 24 48 23 23 23 25 25 50 6 6 24 25 25 25 52 52 53 2 3 4 7 7 7 7 7 7 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 14 44 22 9 11 15 11 15 15 7 10 10 12 12 14 16 17 16 17 17 8 13 27 13 27 27 7 13 28 13 28 28 29 30 29 30 30 11 31 32 31 32 32 9 18 33 18 33 33 34 35 36 35 36 36 19 37 38 37 38 38 9 39 40 39 40 40 20 41 41 20 42 43 42 43 43 19 21 21 45 46 47 46 47 47 5 23 23 24 48 49 48 49 49 25 50 51 50 51 51 24 26 26 52 53 54 53 54 54 115.6989 110.7828 118.9843 107.567 100.4063 113.5305 110.1039 113.1783 111.2784 118.3617 116.1206 102.7887 128.0983 125.2554 110.1572 110.6435 110.3618 109.0269 106.0765 110.468 106.8852 112.271 103.3069 102.8052 116.0231 115.5181 111.8592 110.2552 102.4888 105.8676 112.8732 113.6358 114.2793 113.9598 120.6054 120.9058 114.7609 105.7691 111.5715 111.2684 112.4874 110.2299 105.6182 113.2391 102.3154 105.8929 115.0088 109.7718 110.0572 111.1839 112.3159 110.9936 107.6373 107.3346 107.1351 112.9266 108.9069 109.7044 108.3606 109.9439 106.7978 110.1365 102.1608 109.7272 112.4167 111.7766 110.2033 124.232 113.6522 122.0578 112.1846 109.317 110.6553 110.5973 108.8751 104.9705 122.1723 122.2039 115.6087 110.8506 111.6744 112.7646 107.326 106.849 107.0769 122.4613 108.2401 129.2985 111.257 109.1147 110.7677 110.1616 111.2445 104.0451 111.714 110.6191 110.0511 110.7635 108.7738 104.6715 122.371 122.4343 115.193 111.0008 111.3888 112.8486 106.6173 107.3781 107.2967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 10 10 10 44 44 44 22 22 22 17 17 9 9 9 11 11 11 15 15 15 8 8 8 11 11 11 15 15 15 8 8 8 9 9 9 15 15 15 8 8 8 9 9 9 11 11 11 1 1 1 7 7 7 12 12 12 7 7 10 10 7 7 7 16 16 16 17 17 17 7 7 7 14 14 14 17 17 17 7 7 7 14 14 14 16 16 16 2 2 2 8 8 8 27 27 27 3 3 3 7 7 7 28 28 28 2 2 9 9 33 33 9 9 9 37 37 37 38 38 38 14 14 41 41 16 16 42 42 43 43 18 18 18 19 19 19 4 4 4 5 5 5 22 22 22 48 48 48 49 49 49 23 23 50 50 51 51 6 6 6 24 24 24 2 2 2 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 10 10 10 14 14 14 11 11 11 17 17 17 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 8 13 27 9 18 33 7 13 28 9 39 40 5 23 1 10 12 1 10 12 1 10 12 14 16 17 14 16 17 14 16 17 3 13 28 3 13 28 3 13 28 34 35 36 34 35 36 34 35 36 2 13 27 2 13 27 2 13 27 29 30 29 30 2 18 33 2 18 33 2 18 33 19 37 38 19 37 38 19 37 38 4 39 40 4 39 40 4 39 40 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 20 41 20 41 20 41 20 42 43 20 42 43 20 42 43 19 21 19 21 18 21 18 21 18 21 45 46 47 45 46 47 24 48 49 24 48 49 25 50 51 25 50 51 25 50 51 6 26 6 26 6 26 52 53 54 52 53 54 -62.9225 49.0775 174.1933 46.171 170.5504 -74.1629 -52.4905 65.0293 -173.676 111.5719 -128.791 -11.8817 1.4137 -178.4798 160.7672 -69.7697 88.6837 -84.1007 45.3624 -156.1841 34.7416 164.2047 -37.3418 54.2963 -66.328 171.0969 -54.2236 -174.8479 62.5769 -179.4698 59.906 -62.6692 91.1933 -28.9278 -153.8378 -155.6031 84.2758 -40.6342 -29.2797 -149.4008 85.6892 -43.186 77.4997 -162.5911 -166.179 -45.4933 74.4159 69.21 -170.1043 -50.1951 -155.9815 85.6489 -41.4072 73.1874 -45.1822 -172.2383 -86.0848 155.5456 28.4896 -154.4061 2.7039 -0.42 156.69 -40.4219 -157.5807 77.6804 81.1688 -35.99 -160.7289 -159.8626 82.9786 -41.7603 177.4862 57.0626 -59.4979 56.1913 -64.2322 179.2072 -60.0006 179.5759 63.0153 64.2503 -48.9512 -173.4987 -176.4431 70.3553 -54.1921 -58.4276 -171.6292 63.8234 -88.5798 34.0368 151.7181 25.937 148.5536 -93.7651 153.3141 -84.0693 33.612 -119.1437 118.8254 1.2388 2.02 -120.011 122.4024 126.4562 4.4253 -113.1613 -113.5804 63.6904 9.6144 -173.1147 134.2038 -48.5254 -48.8166 -171.8771 72.9927 71.9187 -51.1418 -166.2721 -171.6992 65.2402 -49.89 -1.1241 -179.6531 -178.1742 3.2968 20.4778 -160.9025 142.8141 -38.5661 -102.3428 76.2769 -110.7298 129.647 9.0187 70.651 -48.9723 -169.6006 -157.2347 81.0139 -32.9474 22.8815 -98.8699 147.1688 -155.541 80.573 -34.6028 -34.4006 -158.2865 86.5376 80.4416 -43.4444 -158.6202 12.7689 -167.6871 136.5735 -43.8825 -108.9094 70.6346 11.7115 -106.9306 132.3034 -167.8322 73.5257 -47.2403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 324 324 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 19291 LenP2D= 59673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.00D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 324 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00206 0.00274 0.00428 0.00486 0.00519 0.00544 0.00618 0.00667 0.00756 0.00961 0.01051 0.01256 0.01345 0.01428 0.01745 0.02114 0.02138 0.02530 0.02706 0.02732 0.02996 0.03338 0.03705 0.03816 0.03846 0.04002 0.04254 0.04302 0.04510 0.04566 0.04787 0.04895 0.04951 0.05056 0.05206 0.05308 0.05368 0.05393 0.05490 0.05522 0.05563 0.05625 0.05754 0.06009 0.06056 0.06508 0.06998 0.07101 0.07109 0.07154 0.07327 0.07390 0.07468 0.08200 0.08371 0.08743 0.09326 0.09448 0.09541 0.09592 0.09687 0.10200 0.11418 0.11791 0.12211 0.13007 0.13117 0.13173 0.13529 0.13825 0.14255 0.15345 0.15779 0.15847 0.15992 0.15994 0.16000 0.16001 0.16005 0.16009 0.16032 0.16122 0.16335 0.16444 0.17020 0.17654 0.18431 0.19688 0.21863 0.21932 0.22045 0.22276 0.23175 0.23788 0.23821 0.24586 0.24859 0.24933 0.25005 0.25199 0.25349 0.26418 0.26978 0.27373 0.27664 0.28190 0.28369 0.29679 0.30170 0.30723 0.31058 0.31209 0.31528 0.31616 0.31881 0.31956 0.31996 0.32209 0.32313 0.32359 0.32549 0.32686 0.32759 0.32787 0.32820 0.32924 0.32942 0.33037 0.33126 0.33187 0.33247 0.33436 0.33557 0.33562 0.33703 0.33757 0.33794 0.33814 0.33860 0.33973 0.34093 0.34293 0.34804 0.34978 0.35054 0.35359 0.35705 0.38340 0.39293 0.42895 0.49939 0.50882 0.54380 0.87118 0.99920 RFO step: Lambda=-6.32318699D-08. 1 2 3 0.00158367 0.00000136 0.00000000 0.00000087 0.00000004 0.00000004 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 A105 A106 A107 A108 A109 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 2.89564 2.86828 2.79842 2.82607 2.77300 1.87834 2.82574 2.63925 2.37042 2.38178 2.91082 3.02364 3.01577 2.91375 2.88117 2.80029 2.97252 2.94215 2.93404 2.92311 2.07975 2.96396 2.08216 2.07343 2.07323 2.08513 2.08527 2.85433 2.10374 2.08469 2.08295 2.08058 2.92184 2.08847 2.08543 2.08465 2.08591 2.57079 2.07305 2.87276 2.09506 2.09653 2.85997 2.09355 2.09377 2.08504 2.86674 2.90543 2.09798 2.08420 2.89407 2.09136 2.09982 2.87677 2.08062 2.09367 2.08814 1.96728 1.88244 2.05405 1.88003 1.71291 1.98968 1.94256 1.96961 1.95285 2.01740 1.97538 1.81871 2.23216 2.19453 1.91331 1.95695 1.93874 1.86060 1.85535 1.93434 1.89569 1.96775 1.83270 1.77008 1.99619 2.00344 1.95147 1.94451 1.80178 1.84824 1.96331 1.95758 1.99343 1.99220 2.08677 2.08620 2.02125 1.84024 1.94664 1.92451 1.97778 1.89749 1.87701 1.94868 1.83944 1.87987 1.99327 1.90091 1.89762 1.92765 1.94977 1.93627 1.88799 1.88030 1.87945 1.96329 1.88207 1.93232 1.89013 1.91121 1.88240 1.94030 1.83990 1.88631 1.94804 1.94394 1.90137 2.16515 2.02073 2.09684 1.97800 1.90492 1.93855 1.90580 1.89240 1.83881 2.11220 2.13593 2.03474 1.93465 1.93462 1.95447 1.86155 1.88772 1.88746 2.15996 1.92575 2.19706 1.96276 1.89020 1.90948 1.88883 1.96202 1.84537 1.97558 1.95542 1.90173 1.91131 1.87509 1.83780 2.12608 2.12607 2.03097 1.92728 1.90737 1.94447 1.89253 1.92267 1.86781 -1.11857 0.82878 3.02205 0.90397 3.07743 -1.18220 -0.92623 1.13820 -3.04079 2.30281 -1.86673 0.16436 0.00237 -3.10992 2.92767 -1.17650 1.68294 -1.33918 0.83984 -2.58391 0.72768 2.90671 -0.51705 0.99514 -1.06774 3.04042 -0.86378 -2.92667 1.18150 -3.07626 1.14404 -1.03098 1.59713 -0.52384 -2.66792 -2.71923 1.44298 -0.70110 -0.49761 -2.61858 1.52052 -0.67714 1.42507 -2.76085 -2.82925 -0.72704 1.37023 1.24694 -2.93403 -0.83677 -2.83913 1.36779 -0.79871 1.23844 -0.83783 -3.00433 -1.62904 2.57788 0.41138 -2.72260 -0.03980 0.08001 2.76281 -0.83359 -2.91826 1.24011 1.28826 -0.79642 -2.92123 -2.93049 1.26802 -0.85680 -3.13338 1.06680 -0.98873 1.05592 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0.00004 0.00028 0.00000 0.00023 -0.00005 0.00118 0.00134 0.00132 0.00145 0.00161 0.00160 0.00024 -0.00015 0.00003 0.00003 -0.00013 0.00000 0.00017 0.00009 0.00002 0.00001 -0.00020 0.00022 0.00010 0.00001 -0.00002 -0.00002 -0.00009 0.00003 0.00008 -0.00007 0.00000 -0.00004 -0.00001 0.00002 0.00002 -0.00001 0.00004 -0.00007 -0.00002 0.00003 -0.00004 0.00003 -0.00004 0.00001 0.00000 -0.00005 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00005 0.00002 -0.00001 0.00001 0.00005 -0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00001 0.00002 -0.00004 -0.00003 0.00001 -0.00004 -0.00005 0.00002 0.00010 0.00004 -0.00009 0.00000 0.00002 0.00014 0.00002 -0.00008 0.00004 -0.00009 -0.00005 -0.00007 -0.00008 0.00009 0.00020 -0.00012 0.00008 0.00000 0.00004 0.00004 -0.00004 -0.00009 0.00003 0.00005 -0.00002 -0.00002 0.00005 0.00010 0.00013 0.00000 -0.00003 -0.00013 -0.00001 0.00006 -0.00007 0.00003 -0.00001 0.00000 -0.00013 0.00000 0.00002 -0.00001 0.00013 -0.00001 0.00001 0.00005 0.00000 0.00003 -0.00012 0.00004 -0.00006 -0.00015 0.00006 0.00001 0.00006 0.00009 0.00022 -0.00017 -0.00005 -0.00013 -0.00004 0.00017 -0.00006 0.00014 -0.00008 -0.00001 0.00009 0.00002 0.00000 -0.00012 0.00002 0.00001 0.00003 -0.00003 -0.00011 0.00004 0.00002 0.00002 -0.00003 0.00006 0.00003 -0.00004 0.00001 -0.00006 0.00002 -0.00006 0.00010 -0.00002 0.00003 -0.00001 0.00006 0.00001 0.00002 -0.00010 0.00000 0.00004 0.00003 -0.00007 0.00010 -0.00026 0.00003 -0.00015 0.00014 0.00014 -0.00018 -0.00017 -0.00017 0.00035 0.00026 0.00026 0.00021 0.00014 0.00025 -0.00134 -0.00148 -0.00139 -0.00009 -0.00005 -0.00028 -0.00008 -0.00013 -0.00024 -0.00004 -0.00010 -0.00019 0.00001 -0.00004 0.00017 0.00036 0.00018 0.00016 0.00035 0.00017 0.00020 0.00038 0.00021 -0.00001 0.00002 -0.00001 -0.00005 -0.00002 -0.00005 -0.00014 -0.00011 -0.00014 0.00037 0.00045 0.00052 0.00044 0.00051 0.00059 0.00046 0.00053 0.00060 0.00019 0.00014 0.00014 0.00007 0.00001 0.00001 0.00015 0.00009 0.00009 0.00017 -0.00025 0.00009 -0.00032 -0.00027 -0.00017 -0.00024 -0.00043 -0.00033 -0.00040 -0.00019 -0.00009 -0.00016 -0.00001 0.00012 0.00006 0.00017 0.00030 0.00025 0.00001 0.00014 0.00008 0.00059 0.00074 0.00064 0.00050 0.00065 0.00055 0.00056 0.00071 0.00061 0.00006 0.00013 0.00011 -0.00003 0.00004 0.00003 0.00002 0.00009 0.00008 0.00009 0.00000 0.00000 -0.00001 -0.00010 -0.00011 -0.00002 -0.00011 -0.00012 0.00048 0.00040 0.00031 0.00024 0.00046 0.00038 0.00000 -0.00006 -0.00014 -0.00022 -0.00028 -0.00037 -0.00008 -0.00014 -0.00022 -0.00012 -0.00038 -0.00004 -0.00031 -0.00002 0.00023 0.00008 0.00034 0.00004 0.00029 0.00226 0.00228 0.00216 0.00200 0.00202 0.00190 -0.00128 -0.00138 -0.00139 -0.00124 -0.00134 -0.00135 -0.00029 -0.00036 -0.00041 -0.00024 -0.00031 -0.00035 -0.00015 -0.00022 -0.00026 0.00048 0.00044 0.00057 0.00053 0.00054 0.00049 0.00259 0.00288 0.00285 0.00264 0.00292 0.00290 2.89588 2.86813 2.79845 2.82610 2.77287 1.87834 2.82591 2.63933 2.37044 2.38180 2.91063 3.02386 3.01587 2.91376 2.88115 2.80026 2.97243 2.94218 2.93412 2.92304 2.07975 2.96391 2.08214 2.07345 2.07326 2.08512 2.08531 2.85426 2.10372 2.08472 2.08291 2.08062 2.92180 2.08848 2.08543 2.08460 2.08591 2.57081 2.07305 2.87278 2.09507 2.09649 2.85992 2.09357 2.09376 2.08505 2.86680 2.90542 2.09796 2.08420 2.89410 2.09132 2.09983 2.87680 2.08063 2.09369 2.08810 1.96725 1.88244 2.05401 1.87998 1.71293 1.98978 1.94260 1.96952 1.95285 2.01741 1.97551 1.81873 2.23208 2.19457 1.91322 1.95690 1.93867 1.86052 1.85544 1.93455 1.89558 1.96782 1.83270 1.77012 1.99623 2.00340 1.95138 1.94455 1.80184 1.84821 1.96329 1.95763 1.99353 1.99233 2.08677 2.08617 2.02112 1.84023 1.94670 1.92444 1.97781 1.89747 1.87701 1.94856 1.83945 1.87989 1.99326 1.90104 1.89761 1.92766 1.94981 1.93627 1.88802 1.88018 1.87948 1.96323 1.88191 1.93237 1.89013 1.91127 1.88249 1.94052 1.83973 1.88626 1.94791 1.94391 1.90154 2.16509 2.02087 2.09676 1.97799 1.90501 1.93857 1.90580 1.89228 1.83883 2.11220 2.13596 2.03471 1.93455 1.93466 1.95449 1.86157 1.88769 1.88752 2.15998 1.92572 2.19707 1.96271 1.89022 1.90942 1.88892 1.96200 1.84540 1.97557 1.95548 1.90175 1.91133 1.87499 1.83780 2.12612 2.12610 2.03090 1.92738 1.90711 1.94451 1.89238 1.92280 1.86795 -1.11875 0.82861 3.02188 0.90432 3.07769 -1.18194 -0.92601 1.13834 -3.04055 2.30147 -1.86821 0.16297 0.00229 -3.10997 2.92739 -1.17657 1.68280 -1.33943 0.83980 -2.58401 0.72749 2.90672 -0.51709 0.99531 -1.06739 3.04060 -0.86362 -2.92632 1.18167 -3.07607 1.14442 -1.03077 1.59712 -0.52382 -2.66794 -2.71928 1.44296 -0.70115 -0.49775 -2.61869 1.52039 -0.67677 1.42552 -2.76033 -2.82881 -0.72652 1.37082 1.24740 -2.93350 -0.83617 -2.83894 1.36793 -0.79858 1.23850 -0.83782 -3.00432 -1.62889 2.57797 0.41147 -2.72243 -0.04005 0.08010 2.76248 -0.83386 -2.91843 1.23987 1.28783 -0.79675 -2.92163 -2.93068 1.26793 -0.85696 -3.13339 1.06691 -0.98867 1.05609 -1.02679 -3.08237 -0.95592 -3.03880 1.18881 1.34427 -0.70451 -2.83407 -2.85867 1.37574 -0.75382 -0.84350 -2.89228 1.26135 -1.55885 0.59492 2.67913 0.46499 2.61876 -1.58022 2.62662 -1.50279 0.58142 -2.08174 2.06757 -0.01836 0.04359 -2.09028 2.10698 2.19129 0.05742 -2.02851 -1.83384 1.27497 0.31119 -2.86319 2.43797 -0.73641 -0.80402 -2.93199 1.33122 1.27406 -0.85391 -2.87388 -2.96055 1.19467 -0.82530 -0.01665 -3.13021 -3.12411 0.04551 0.25892 -2.90914 2.38645 -0.78161 -1.90184 1.21329 -2.09925 2.12018 0.01053 1.06920 -0.99455 -3.10420 -2.80962 1.38703 -0.61644 0.36208 -1.72445 2.55526 -2.59037 1.52103 -0.50546 -0.50308 -2.67487 1.58183 1.52850 -0.64329 -2.66977 0.25379 -2.89981 2.44940 -0.70420 -1.84641 1.28317 0.29086 -1.78919 2.43362 -2.83872 1.36441 -0.69597 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000010 0.007732 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.507323e-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 3 4 4 5 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 21 21 21 22 23 23 23 24 24 24 25 26 26 26 8 12 10 14 11 44 17 22 22 25 8 9 11 15 10 12 14 16 17 13 27 13 28 29 30 31 32 18 33 34 35 36 19 37 38 39 40 20 41 20 42 43 21 45 46 47 23 24 48 49 25 50 51 26 52 53 54 1.5323 1.5178 1.4809 1.4955 1.4674 0.994 1.4953 1.3966 1.2544 1.2604 1.5403 1.6 1.5959 1.5419 1.5246 1.4818 1.573 1.5569 1.5526 1.5468 1.1006 1.5685 1.1018 1.0972 1.0971 1.1034 1.1035 1.5104 1.1133 1.1032 1.1023 1.101 1.5462 1.1052 1.1036 1.1031 1.1038 1.3604 1.097 1.5202 1.1087 1.1094 1.5134 1.1079 1.108 1.1034 1.517 1.5375 1.1102 1.1029 1.5315 1.1067 1.1112 1.5223 1.101 1.1079 1.105 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 10 11 17 8 8 8 9 9 11 1 1 7 7 10 7 7 7 14 14 16 2 2 2 8 8 13 3 3 3 7 7 13 1 1 8 8 29 10 10 10 11 11 31 2 2 2 9 9 18 7 7 7 34 34 35 9 9 9 19 19 37 4 4 4 9 9 39 14 14 20 16 16 16 20 20 42 18 18 19 20 20 20 45 45 46 4 4 5 22 22 22 24 24 48 23 23 23 25 25 50 6 6 24 25 25 25 52 52 53 2 3 4 7 7 7 7 7 7 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 14 44 22 9 11 15 11 15 15 7 10 10 12 12 14 16 17 16 17 17 8 13 27 13 27 27 7 13 28 13 28 28 29 30 29 30 30 11 31 32 31 32 32 9 18 33 18 33 33 34 35 36 35 36 36 19 37 38 37 38 38 9 39 40 39 40 40 20 41 41 20 42 43 42 43 43 19 21 21 45 46 47 46 47 47 5 23 23 24 48 49 48 49 49 25 50 51 50 51 51 24 26 26 52 53 54 53 54 54 112.7167 107.8558 117.6883 107.7178 98.1425 114.0003 111.3006 112.8503 111.8902 115.5883 113.1807 104.2044 127.8931 125.7372 109.6243 112.1251 111.0816 106.6043 106.304 110.8298 108.6153 112.7437 105.0057 101.4184 114.3733 114.7887 111.8112 111.4125 103.2345 105.8963 112.4893 112.1611 114.2153 114.1445 119.5631 119.5305 115.8089 105.4382 111.5343 110.2666 113.3185 108.718 107.5447 111.6514 105.3924 107.7085 114.2059 108.9144 108.7255 110.4463 111.7133 110.9401 108.1738 107.7333 107.6845 112.4883 107.8345 110.7136 108.2963 109.5044 107.8534 111.1711 105.4183 108.0775 111.6146 111.3798 108.9404 124.0539 115.7795 120.1401 113.331 109.144 111.0705 109.1944 108.4264 105.356 121.0199 122.3795 116.582 110.8475 110.8457 111.9829 106.6592 108.1584 108.1437 123.7564 110.3374 125.8825 112.4581 108.3004 109.4053 108.2219 112.4152 105.732 113.1925 112.0376 108.9613 109.5101 107.4347 105.298 121.8153 121.815 116.366 110.425 109.2845 111.4101 108.434 110.1607 107.0177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 10 10 10 44 44 44 22 22 22 17 17 9 9 9 11 11 11 15 15 15 8 8 8 11 11 11 15 15 15 8 8 8 9 9 9 15 15 15 8 8 8 9 9 9 11 11 11 1 1 1 7 7 7 12 12 12 7 7 10 10 7 7 7 16 16 16 17 17 17 7 7 7 14 14 14 17 17 17 7 7 7 14 14 14 16 16 16 2 2 2 8 8 8 27 27 27 3 3 3 7 7 7 28 28 28 2 2 9 9 33 33 9 9 9 37 37 37 38 38 38 14 14 41 41 16 16 42 42 43 43 18 18 18 19 19 19 4 4 4 5 5 5 22 22 22 48 48 48 49 49 49 23 23 50 50 51 51 6 6 6 24 24 2 2 2 2 2 2 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 10 10 10 14 14 14 11 11 11 17 17 17 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 8 13 27 9 18 33 7 13 28 9 39 40 5 23 1 10 12 1 10 12 1 10 12 14 16 17 14 16 17 14 16 17 3 13 28 3 13 28 3 13 28 34 35 36 34 35 36 34 35 36 2 13 27 2 13 27 2 13 27 29 30 29 30 2 18 33 2 18 33 2 18 33 19 37 38 19 37 38 19 37 38 4 39 40 4 39 40 4 39 40 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 20 41 20 41 20 41 20 42 43 20 42 43 20 42 43 19 21 19 21 18 21 18 21 18 21 45 46 47 45 46 47 24 48 49 24 48 49 25 50 51 25 50 51 25 50 51 6 26 6 26 6 26 52 53 54 52 53 -64.0892 47.4856 173.1505 51.7937 176.3238 -67.7351 -53.0689 65.214 -174.2247 131.9411 -106.9556 9.4171 0.1359 -178.1855 167.743 -67.4082 96.4251 -76.7295 48.1193 -148.0473 41.6932 166.542 -29.6246 57.0172 -61.1773 174.2031 -49.4912 -167.6857 67.6947 -176.2569 65.5486 -59.071 91.5089 -30.0138 -152.8606 -155.8005 82.6768 -40.1699 -28.5109 -150.0336 87.1197 -38.7973 81.6507 -158.185 -162.104 -41.656 78.5082 71.4444 -168.1076 -47.9433 -162.6701 78.3685 -45.7629 70.9571 -48.0043 -172.1357 -93.3371 147.7015 23.5701 -155.9933 -2.2803 4.584 158.2971 -47.7611 -167.2042 71.0528 73.8116 -45.6315 -167.3744 -167.9049 72.652 -49.0909 -179.5294 61.123 -56.6502 60.4997 -58.848 -176.6211 -54.7704 -174.1181 68.1087 76.9871 -40.4082 -162.4172 -163.8181 78.7866 -43.2224 -48.3609 -165.7562 72.2348 -89.3187 34.0792 153.4962 26.6437 150.0416 -90.5414 150.4933 -86.1088 33.3083 -119.2805 118.4631 -1.0517 2.4984 -119.758 120.7273 125.5531 3.2967 -116.2181 -105.099 73.027 17.812 -164.0619 139.6589 -42.2151 -46.0672 -167.9873 76.2816 73.0111 -48.909 -164.6402 -169.6224 68.4575 -47.2737 -0.9473 -179.326 -178.996 2.6253 14.8367 -166.6943 136.7287 -44.8023 -108.9696 69.4994 -120.4075 121.347 0.4798 61.1462 -57.0994 -177.9666 -160.9059 79.5501 -35.2392 20.8166 -98.7274 146.4832 -148.4005 87.1692 -28.9372 -28.8109 -153.2412 90.6524 87.5853 -36.845 -152.9515 14.5136 -166.1717 140.3076 -40.3776 -105.8225 73.4923 16.517 -102.6779 139.2724 -162.7977 78.0074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 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0.00498 -0.00865 0.01735 0.19414 0.41256 -0.30055 -0.45442 0.01492 0.17399 -0.21327 -0.06329 -0.40614 0.16678 -0.06857 0.00312 -0.25950 0.19254 0.01474 0.09579 -0.41778 -0.17948 0.12344 -0.21220 0.75296 -0.22470 1.38624 0.11632 0.79391 -0.09568 0.19225 -0.22984 0.26038 -0.08903 -0.13341 0.04023 0.19547 -0.06447 0.13455 -0.30826 -0.00410 -0.36555 0.13706 -0.54089 0.25472 -0.61395 0.31730 -0.00359 -0.68167 -0.29964 0.30740 0.16293 -0.08905 0.04169 0.07570 -0.01816 -0.00241 0.09723 0.15124 -0.06503 -0.09220 -0.01519 -0.09534 -0.00262 0.13629 0.06257 -0.04536 -0.04254 0.08500 -0.14580 -0.15914 -0.12548 -0.39935 -0.18530 0.08823 -0.17537 0.11444 0.48163 0.39826 -0.41824 -0.13703 -0.29073 0.07125 0.49926 -0.22023 -0.03001 -0.45654 0.14156 -0.08942 -0.32257 0.18511 0.03672 -0.12143 0.09189 0.09671 -0.06010 -0.09701 -0.02209 0.24486 -0.01355 -0.12680 -0.02487 -0.17131 -0.12923 -0.04191 0.17704 0.18289 0.30756 0.01303 -0.19404 0.04086 0.14097 0.32018 0.01889 -0.02555 0.04607 -0.00039 0.03682 0.13299 -0.06553 -0.12868 0.01551 -0.00247 0.15275 0.32643 -0.40384 0.13962 -0.64055 -0.00697 -0.16991 -0.88148 -0.39637 -0.21998 -0.02303 -0.12955 -0.44127 -0.05166 -0.72737 -0.61602 -0.18529 0.19463 0.01942 0.28441 0.00059 0.10012 0.29782 0.09026 0.19238 0.77590 1.59587 0.65984 -0.74494 -0.11185 -0.53738 -0.17474 0.23523 0.43395 0.13352 -0.18469 0.01554 0.02083 0.03973 -0.15176 -0.08566 -0.01673 0.09086 0.17245 -0.03935 -0.15835 -0.33162 0.65386 0.08456 0.05395 -0.05791 -0.02997 -0.04380 -0.01473 -0.01081 0.08144 -0.12638 -0.00086 -0.00396 -0.04436 -0.02166 0.08903 0.05567 0.00935 0.04618 0.00403 0.01127 -0.01530 -0.06786 -0.04643 0.00017 -0.00558 -0.00416 0.01618 -0.00141 -0.01072 -0.12150 0.00209 -0.00023 0.00165 -0.01073 -0.00158 -0.00312 -0.00640 -0.00220 -0.00137 0.00240 0.00299 0.00681 0.00044 0.00217 -0.00017 -0.00063 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 1 1.8139 2.5644 0.8375 3.2508 -141.4008 -166.3630 -154.8351 4.1710 9.8076 -1.7449 12.7988 -12.1634 -0.6354 4.1710 9.8076 -1.7449 142.6614 25.1962 7.2462 -3.6366 23.7385 74.3276 -37.6209 11.3303 -13.8394 -18.6854 -8303.7724 -3477.7111 -1153.8513 -9.3260 514.8964 -486.0033 35.9038 270.7528 28.9955 -2200.6828 -1868.7117 -860.4474 -115.4735 38.4039 -137.3086 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21039999999977 AuxInfo=1/0/N:21,26,15,24,23,19,16,18,13,17,12,20,25,11,14,10,22,7,9,8,6,3,5,4,1,2/CRV:8.3,12.3,13.3,17.3,21.1,23.1/rA:54OOOOO1O1CCCCCCCCCCCC3CC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s7;s1s8;s10s11;s2s9;s7;s9;s4s9;s14;s16;s18s19;s20;s4s5;s22;s23;s6s24;s25;s10;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s19;s3;s21;s21;s21;s23;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3301689 0.1119729 0.0965886 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= 298 299 299 299 299 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 19055 LenP2D= 58762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.07D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 298 298 298 299 299 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1228.08857256093 -1228.27271601181 -0.184143450880 -1228.46416163862 -0.191445626814 -1227.19206750379 1.272094134834 -1228.47271950346 -1.280651999676 -1228.61421570257 -0.141496199112 -1228.61567949529 -0.001463792720 -1228.61596815165 -0.000288656353 -1228.61599823095 -0.000030079304 -1228.61600312549 -0.000004894536 -1228.61598182890 0.000021296590 -1228.61598854700 -0.000006718107 -1228.61598660993 0.000001937080 -1228.61598877506 -0.000002165138 -1228.61598884413 -0.000000069067 -1228.61598884487 -0.000000000739 -1228.61598884488 -0.000000000006 -1228.61598884497 -0.000000000097 -1228.61598884 18 1.224099573640e+03 -8.057466651319e+03 3.011136919490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 402653184 MDV= 402447979 LenX= 402447979 LenY= 402347682 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. 7.13627599e-01 1.00891706e+00 3.29500599e-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 8 8 8 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 1 1 -0.005843451 -0.041163415 0.002470543 -0.013783014 0.019061014 -0.006682491 0.009232344 -0.029980239 0.005598787 0.001054812 -0.011356582 0.001979942 0.007105786 0.066816139 0.005699186 -0.017651059 -0.043281130 -0.060004367 -0.002371539 0.000309758 0.002231489 -0.005560798 0.015330109 0.009417294 -0.002425897 0.004745580 0.005075253 -0.003839420 -0.012099879 -0.007321079 -0.002039359 0.010113150 0.001325555 0.000746901 0.010495048 -0.003771566 -0.008921775 0.000909707 0.004954937 0.003617603 -0.001314231 0.002711386 0.009287542 -0.010850905 0.000410296 0.001731154 -0.000258214 -0.006752987 -0.006202214 0.001460600 0.007334374 -0.002810365 -0.007481700 0.013432925 0.010410888 -0.000568038 -0.000711342 0.007922964 0.010396142 -0.005943369 -0.004938541 0.009036986 0.001206497 0.002836546 -0.056757146 -0.004334522 0.004487822 -0.006472925 -0.006032219 -0.003993275 0.005460515 0.004407646 0.015390100 0.038384664 0.052945612 0.018872391 0.002388441 -0.005980653 0.002714053 -0.006146443 -0.000883660 -0.004910510 0.001159156 -0.004695890 -0.005423085 0.004460658 -0.001246382 0.006602432 0.002153963 -0.001585188 -0.001579721 0.003092652 0.000493036 0.002794616 -0.000525238 -0.001969619 0.005280221 0.000791188 0.000487140 -0.001892975 -0.001644523 -0.002187014 0.001650596 0.000798657 -0.003934555 -0.001597623 -0.000974173 -0.001635091 0.001628036 0.000660591 0.003098203 -0.001295444 0.002212433 -0.000437875 -0.004224466 0.006623588 -0.001651339 -0.001388233 -0.002261779 0.000144514 -0.002547031 0.005211581 0.001936407 -0.001807439 0.000900630 0.000080532 -0.004769252 -0.000094622 -0.003177493 -0.001736640 -0.000519840 -0.002973899 0.000409234 0.001540324 -0.005814685 0.005404068 0.001433716 -0.000566219 -0.003283746 0.000461355 0.002994055 0.002072127 0.003659811 0.005733369 -0.002574022 0.006265097 -0.000915630 0.001983974 0.000074140 -0.001564806 0.000541549 -0.004103540 -0.000759146 -0.001150449 -0.001463633 -0.001886748 -0.000681845 -0.002228924 0.005694170 -0.002534571 0.005139725 0.003556688 0.066816139 0.012399677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1228.64170304988 -1228.64175259166 -0.000049541776 -1228.64201696088 -0.000264369228 -1228.64201489028 0.000002070606 -1228.64201939840 -0.000004508126 -1228.64202174757 -0.000002349163 -1228.64202210883 -0.000000361267 -1228.64202212435 -0.000000015511 -1228.64202212527 -0.000000000921 -1228.64202212548 -0.000000000209 -1228.64202212555 -0.000000000074 -1228.64202213 11 1.222769299916e+03 -7.962831863482e+03 2.964635866042e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 402653184 MDV= 402447979 LenX= 402447979 LenY= 402347682 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812769 -18.781936 -18.770264 -18.766721 -18.766716 -18.752342 -10.037910 -10.002591 -9.963674 -9.958704 -9.957739 -9.957681 -9.956859 -9.955594 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O O 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 H H -0.296468 -0.216447 -0.414814 -0.243640 -0.225191 -0.181278 0.224738 0.328057 0.342855 -0.254826 -0.175212 -0.485344 -0.545168 -0.154796 -0.788292 -0.533050 -0.512340 -0.464003 -0.595474 0.491808 -0.849045 0.272928 -0.529407 -0.508150 0.241397 -0.792602 0.262490 0.227454 0.234469 0.227621 0.236644 0.268722 0.195700 0.224232 0.203154 0.263924 0.247374 0.206428 0.225691 0.271709 0.239628 0.213835 0.288604 0.348848 0.227961 0.229263 0.232759 0.275186 0.259018 0.240507 0.271023 0.256632 0.244317 0.240568 0.00000 -18.75234 -10.03791 -10.00259 -9.96367 -9.95870 -9.95774 -9.95768 -9.95686 -9.95559 -9.93489 -9.92935 -9.92147 -9.91979 -9.91606 -9.90948 -9.90221 -9.90108 -9.89925 -9.89473 -9.89145 -9.87933 -1.01436 -0.96918 -0.96210 -0.93912 -0.93559 -0.92322 -0.78186 -0.76012 -0.74001 -0.72004 -0.69278 -0.68082 -0.67432 -0.65860 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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 1.13271 0.85893 0.97087 0.98047 1.32446 0.97099 1.01321 0.47800 0.31002 0.28727 1.13247 0.85921 0.95035 0.93045 1.08924 1.02011 1.27860 0.30270 0.25440 0.41711 1.13234 0.85942 0.94534 0.91776 1.30883 0.97685 1.15352 0.49288 0.27057 0.37121 1.13239 0.85926 0.94715 0.91634 0.99221 1.19944 1.22476 0.17742 0.37243 0.43928 1.13253 0.85915 0.97431 0.86225 1.28369 1.04809 1.04627 0.44627 0.25680 0.34591 1.13256 0.85915 0.97808 0.86728 1.31752 0.96284 1.08301 0.43842 0.35491 0.22636 1.17438 0.81372 0.71480 0.58680 0.86218 0.85646 0.84977 -0.05780 0.02932 -0.05561 1.17445 0.81363 0.75401 0.49522 0.90870 0.72023 0.90410 -0.02889 0.02550 -0.11324 1.17439 0.81382 0.71562 0.59331 0.85095 0.84630 0.86694 -0.07705 -0.01805 -0.07257 1.17444 0.81388 0.74286 0.60085 0.93388 0.71963 0.89767 0.19162 0.05739 0.11526 1.17449 0.81393 0.73551 0.58424 0.88909 0.71306 0.91922 0.14229 0.04006 0.16851 1.17438 0.81412 0.75842 0.67582 0.96847 0.74996 0.88598 0.21194 0.12133 0.11487 1.17428 0.81412 0.72507 0.63637 0.86705 0.92470 0.87985 0.11764 0.28529 0.11691 1.17444 0.81385 0.73470 0.64734 0.75191 0.90407 0.89311 0.05009 0.04139 0.12345 1.17418 0.81423 0.71941 0.73343 0.89641 0.90696 0.92506 0.17510 0.19076 0.25354 1.17425 0.81411 0.71691 0.67709 0.93204 0.86722 0.87193 0.19885 0.10608 0.14829 1.17439 0.81396 0.73640 0.72074 0.72211 0.98103 0.88689 0.05578 0.23333 0.15457 1.17435 0.81400 0.74286 0.55025 0.87060 0.88135 0.86356 0.18786 0.15259 0.21499 1.17424 0.81408 0.71858 0.69793 0.90783 0.86797 0.90731 0.19067 0.09266 0.18908 1.17448 0.81402 0.75898 0.37055 0.83095 0.89689 0.81623 0.00401 -0.15861 0.03206 1.17420 0.81430 0.72338 0.74527 0.92903 0.87509 0.92715 0.24413 0.14895 0.24405 1.17468 0.81394 0.80859 0.25121 0.84819 0.80964 0.76637 0.03709 0.08561 0.12983 1.17420 0.81419 0.72281 0.66369 0.84225 0.92791 0.93061 0.06782 0.19248 0.18549 1.17424 0.81420 0.72510 0.64658 0.86466 0.92723 0.89753 0.07960 0.21789 0.15090 1.17472 0.81395 0.79791 0.34020 0.91932 0.64221 0.86113 0.03334 0.15294 0.02338 1.17420 0.81429 0.72773 0.71430 0.87617 0.91992 0.94124 0.14763 0.21299 0.23657 0.51661 0.21974 0.52320 0.24860 0.51325 0.25604 0.51372 0.26082 0.51208 0.24578 0.50824 0.22041 0.51755 0.28383 0.50889 0.26353 0.51337 0.27370 0.51014 0.23788 0.51430 0.24749 0.51441 0.26840 0.51724 0.25132 0.50672 0.21360 0.51549 0.25734 0.51047 0.27146 0.51171 0.23351 0.48146 0.16713 0.50719 0.26888 0.50654 0.26293 0.51072 0.25778 0.49693 0.22177 0.50768 0.23617 0.50865 0.25106 0.49875 0.22417 0.50513 0.23632 0.50148 0.25689 0.50579 0.25765 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 O O O 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 H H -0.326936 -0.234630 -0.428726 -0.260671 -0.255245 -0.220116 0.225992 0.346281 0.306363 -0.247477 -0.180399 -0.475299 -0.541286 -0.134355 -0.789103 -0.506755 -0.479186 -0.452404 -0.560356 0.460450 -0.825549 0.274844 -0.521447 -0.497938 0.240902 -0.765038 0.263648 0.228199 0.230718 0.225459 0.242140 0.271346 0.198618 0.227576 0.212924 0.251980 0.238207 0.217189 0.231446 0.279678 0.227170 0.218071 0.254772 0.351410 0.223926 0.230528 0.231496 0.281307 0.256153 0.240299 0.277080 0.258551 0.241633 0.236557 0.00000 7.21115253e-01 6.62933882e-01 1.62522667e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8329 1.6850 0.4131 2.5238 -141.5732 -165.5507 -158.5880 -3.5319 12.8648 2.7006 13.6641 -10.3134 -3.3507 -3.5319 12.8648 2.7006 163.7443 29.7059 5.6079 23.8458 -7.8584 90.9269 -57.1218 -5.1553 -23.0165 -9.5922 -8803.3651 -3606.4089 -1226.8559 -651.9012 650.9264 -1013.3477 83.6059 320.8083 84.5876 -2336.1812 -2088.3905 -877.8876 23.1045 43.2513 -357.1850 0 -1228.6420221 8.144E-9 1.993E-5 10.1589319,-7.6677969,-2.4911349,-2.6259013,9.5646547,2.0078626 C01 [X(C20H28O6)] 0.7211153 0.6629339 0.1625227 @ 0.000010143 0.000015843 -0.000045924 0.000005722 0.000019422 -0.000022291 -0.000005769 0.000056213 -0.000015391 0.000019352 -0.000055391 -0.000034030 -0.000003550 0.000015744 0.000007554 -0.000004054 -0.000006874 -0.000014599 -0.000043030 -0.000058528 -0.000044410 -0.000002081 0.000042108 0.000047316 0.000008999 0.000069872 0.000019339 0.000016732 -0.000001880 0.000022509 -0.000016059 -0.000040969 0.000036936 -0.000011733 -0.000063409 0.000074811 0.000001087 0.000019586 -0.000014364 0.000024814 -0.000001478 -0.000006468 0.000004949 0.000014689 -0.000000016 0.000004452 -0.000001779 -0.000029977 -0.000054624 0.000020571 0.000038573 -0.000010947 -0.000024331 -0.000000901 0.000013531 -0.000016632 -0.000003093 0.000009880 0.000023841 0.000001306 0.000000978 -0.000005230 0.000001909 0.000037040 0.000030727 0.000009453 0.000005400 -0.000023475 -0.000026008 -0.000006127 -0.000001859 0.000046494 0.000011743 -0.000035803 0.000003315 0.000023083 0.000018095 0.000005785 -0.000003673 0.000000255 0.000003764 -0.000004905 0.000003834 -0.000004407 0.000006065 0.000010092 -0.000018033 -0.000002394 0.000012724 -0.000016238 -0.000002125 0.000000833 -0.000001500 -0.000012602 0.000000018 -0.000001359 -0.000002034 0.000011332 -0.000003284 -0.000008560 -0.000007552 0.000001690 -0.000006910 -0.000010637 0.000008988 -0.000007796 -0.000006529 0.000006210 -0.000009322 -0.000001942 0.000010872 0.000001292 0.000003544 0.000003467 -0.000000541 0.000006018 -0.000008898 0.000005127 0.000002482 -0.000006525 0.000003943 0.000012765 -0.000007075 0.000008955 0.000004792 -0.000001984 0.000000077 -0.000008523 0.000002408 -0.000000196 0.000004759 0.000004675 -0.000001104 -0.000003305 -0.000009071 0.000008277 0.000000814 -0.000015631 0.000009244 0.000000567 -0.000002660 -0.000002073 0.000000521 0.000006751 0.000000265 -0.000001685 0.000007834 -0.000003579 0.000002258 -0.000007687 0.000000475 0.000000295 -0.000010514 0.000003172 -0.000011049 0.000003319 -0.000009750 -0.000019655 -0.000005409 -0.000009257 -0.000016095 0.000002469 336.21039999999977 AuxInfo=1/0/N:21,26,15,24,23,19,16,18,13,17,12,20,25,11,14,10,22,7,9,8,6,3,5,4,1,2/CRV:8.3,12.3,13.3,17.3,21.1,23.1/rA:54OOOOO1O1CCCCCCCCCCCC3CC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s7;s1s8;s10s11;s2s9;s7;s9;s4s9;s14;s16;s18s19;s20;s4s5;s22;s23;s6s24;s25;s10;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s19;s3;s21;s21;s21;s23;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000187692 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C20H28O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 336.21039999999977 0 1 AuxInfo=1/0/N:21,26,15,24,23,19,16,18,13,17,12,20,25,11,14,10,22,7,9,8,6,3,5,4,1,2/CRV:8.3,12.3,13.3,17.3,21.1,23.1/rA:54OOOOO1O1CCCCCCCCCCCC3CC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s7;s1s8;s10s11;s2s9;s7;s9;s4s9;s14;s16;s18s19;s20;s4s5;s22;s23;s6s24;s25;s10;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s19;s3;s21;s21;s21;s23;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22122.inp" -scrdir="/scratch/" chk=000187692-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000187692 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000427 0.000086 0.095498 0.023555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.065520e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2546.7846647061 316 736 316 98 98 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 54 54 54 1.00e+00 60 F C20H28O6 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 0 336.21039999999977 AuxInfo=1/0/N:21,26,15,24,23,19,16,18,13,17,12,20,25,11,14,10,22,7,9,8,6,3,5,4,1,2/CRV:8.3,12.3,13.3,17.3,21.1,23.1/rA:54OOOOO1O1CCCCCCCCCCCC3CC3CC3CCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;s7;s2s8;s3s7;s1s8;s10s11;s2s9;s7;s9;s4s9;s14;s16;s18s19;s20;s4s5;s22;s23;s6s24;s25;s10;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s17;s17;s18;s19;s19;s3;s21;s21;s21;s23;s23;s24;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3301688 0.1119729 0.0965886 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= 22578 NPrTT= 114156 LenC2= 19055 LenP2D= 58762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.07D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 298 298 299 299 299 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1228.12525612500 -1228.29517107340 -0.169914948399 -1228.42018193770 -0.125010864299 -1227.52619966694 0.893982270758 -1228.55925970088 -1.033060033935 -1228.61988058059 -0.060620879718 -1228.64088635721 -0.021005776613 -1228.64163440357 -0.000748046361 -1228.64165289977 -0.000018496204 -1228.64167426740 -0.000021367630 -1228.64209596783 -0.000421700425 -1228.64210179945 -0.000005831624 -1228.64209998322 0.000001816228 -1228.64210206347 -0.000002080250 -1228.64210212620 -0.000000062726 -1228.64210212796 -0.000000001763 -1228.64210212844 -0.000000000476 -1228.64210212840 0.000000000040 -1228.64210212849 -0.000000000096 -1228.64210213 19 1.222768992148e+03 -7.962831091874e+03 2.964635332892e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 402653184 MDV= 402447451 LenX= 402447451 LenY= 402347154 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652324 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= 730000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 163 vectors produced by pass 0 Test12= 2.14D-14 1.00D-09 XBig12= 2.71D+02 6.90D+00. AX will form 163 AO Fock derivatives at one time. 163 vectors produced by pass 1 Test12= 2.14D-14 1.00D-09 XBig12= 1.10D+02 2.98D+00. 162 vectors produced by pass 2 Test12= 2.14D-14 1.00D-09 XBig12= 1.59D-01 2.83D-02. 162 vectors produced by pass 3 Test12= 2.14D-14 1.00D-09 XBig12= 7.82D-05 7.43D-04. 93 vectors produced by pass 4 Test12= 2.14D-14 1.00D-09 XBig12= 6.65D-09 6.14D-06. 5 vectors produced by pass 5 Test12= 2.14D-14 1.00D-09 XBig12= 5.92D-13 6.99D-08. 3 vectors produced by pass 6 Test12= 2.14D-14 1.00D-09 XBig12= 1.37D-15 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 751 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.703 -14.675 214.765 -5.675 -3.916 194.918 394.011 -37.913 365.069 -14.657 -14.108 376.638 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14541.200S 2017-10-11T23:50:40.000+02:00 -18.81277 -18.78195 -18.77026 -18.76672 -18.76671 -18.75234 -10.03791 -10.00260 -9.96370 -9.95870 -9.95775 -9.95767 -9.95686 -9.95559 -9.93488 -9.92937 -9.92148 -9.91980 -9.91608 -9.90948 -9.90222 -9.90108 -9.89924 -9.89476 -9.89145 -9.87933 -1.01437 -0.96919 -0.96210 -0.93912 -0.93558 -0.92321 -0.78186 -0.76013 -0.74002 -0.72004 -0.69278 -0.68082 -0.67432 -0.65860 -0.63480 -0.62143 -0.60734 -0.60157 -0.58922 -0.56244 -0.54335 -0.52741 -0.50412 -0.48884 -0.48385 -0.47108 -0.46326 -0.45929 -0.44796 -0.44506 -0.43858 -0.42672 -0.42119 -0.41724 -0.41229 -0.40155 -0.39871 -0.39745 -0.39710 -0.39375 -0.38433 -0.37795 -0.37525 -0.36868 -0.36498 -0.35402 -0.35328 -0.34831 -0.34223 -0.34022 -0.33797 -0.33126 -0.32513 -0.32330 -0.32093 -0.31902 -0.31048 -0.30877 -0.30599 -0.30015 -0.29265 -0.28686 -0.27652 -0.26511 -0.25981 -0.25561 -0.24069 -0.23296 -0.21563 -0.21297 -0.21253 -0.20443 -0.07260 -0.05360 -0.02828 0.00659 0.01954 0.03066 0.06312 0.06758 0.06994 0.07411 0.08276 0.09027 0.09526 0.09616 0.09970 0.10417 0.10878 0.11110 0.11304 0.11795 0.12394 0.12539 0.13220 0.13321 0.13611 0.14006 0.14528 0.14580 0.14871 0.15312 0.15321 0.15827 0.16225 0.16299 0.16726 0.16837 0.17054 0.17411 0.17954 0.18333 0.18770 0.19359 0.20038 0.20349 0.20731 0.20913 0.21082 0.21672 0.22048 0.22694 0.23419 0.23937 0.24188 0.24554 0.24961 0.25568 0.26000 0.26249 0.26641 0.27697 0.28111 0.28739 0.29042 0.29433 0.30455 0.30923 0.31462 0.31816 0.32822 0.33352 0.33506 0.33859 0.34439 0.34833 0.35569 0.36157 0.36641 0.37010 0.38053 0.38423 0.39043 0.39602 0.40094 0.40525 0.41010 0.41636 0.42014 0.42586 0.43223 0.44259 0.45205 0.45506 0.45945 0.47046 0.47381 0.47726 0.48611 0.49444 0.50022 0.50578 0.50882 0.51694 0.52967 0.54067 0.54620 0.56341 0.56547 0.57038 0.57834 0.59307 0.59858 0.61011 0.61913 0.63527 0.64612 0.65929 0.67752 0.68433 0.69192 0.70081 0.73101 0.74587 0.76292 0.77172 0.78595 0.80214 0.81679 0.82456 0.82961 0.84374 0.84939 0.85804 0.86998 0.87561 0.88100 0.89566 0.89937 0.91771 0.93475 0.94596 0.95733 0.96132 0.96855 0.97857 0.98360 0.99043 1.00160 1.01788 1.02840 1.03929 1.04814 1.05411 1.06701 1.06908 1.07832 1.08351 1.09204 1.09347 1.09630 1.11006 1.12471 1.14404 1.14790 1.15724 1.16082 1.17281 1.18275 1.18838 1.19898 1.22052 1.23708 1.25005 1.26533 1.27757 1.28903 1.30195 1.30887 1.31619 1.34570 1.36620 1.39524 1.40089 1.44902 1.49014 1.51433 1.56235 1.61862 1.71702 1.72406 1.81164 1.82567 1.85389 22.36699 22.37092 22.42585 22.47272 22.53609 22.55456 22.58800 22.60085 22.60441 22.60985 22.62116 22.64081 22.64906 22.65918 22.67568 22.69050 22.71976 22.72320 22.75121 22.77226 41.51101 41.53175 41.53748 41.55046 41.56360 41.58322 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 O O O 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 H H -0.326821 -0.234559 -0.428730 -0.260748 -0.255264 -0.220086 0.225527 0.345946 0.307293 -0.247720 -0.180270 -0.475108 -0.541162 -0.134661 -0.789088 -0.506775 -0.479348 -0.452367 -0.560329 0.460274 -0.825583 0.274928 -0.521506 -0.497914 0.240817 -0.765009 0.263717 0.228144 0.230738 0.225497 0.242144 0.271319 0.198644 0.227635 0.212940 0.251975 0.238228 0.217116 0.231461 0.279641 0.227163 0.218104 0.254729 0.351425 0.223954 0.230551 0.231503 0.281320 0.256194 0.240312 0.277095 0.258551 0.241623 0.236540 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O C C C C C C C C C C C C C C C C C C C C -0.326821 -0.234559 -0.077305 -0.260748 -0.255264 -0.220086 0.225527 0.345946 0.307293 0.015997 0.047874 -0.018873 -0.027700 0.063982 -0.096539 -0.051431 0.031754 -0.225204 -0.087496 0.460274 -0.139575 0.274928 0.016009 0.019493 0.240817 -0.028295 0.00000 -8.54646905e-01 4.66932820e-01 -1.94768552e-01 2.64702690e+02 -1.46750824e+01 2.14764989e+02 -5.67512221e+00 -3.91550688e+00 1.94917724e+02 -10.2115 -1.5012 -0.0237 -0.0005 0.0006 9.7795 14.9230 23.8080 36.1107 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0242 23.6336 36.0661 46.6110 55.5975 68.3591 82.0384 91.5235 101.3007 103.3967 120.2048 144.1540 148.4411 172.9505 177.1276 182.5110 211.8373 225.6329 248.5362 254.9682 259.9751 272.9792 278.8524 287.4482 310.2540 324.1864 327.5967 342.7337 350.9091 382.3877 399.7260 410.5325 454.1555 462.6342 472.6733 487.6414 493.6133 502.4508 521.5107 534.3477 544.0669 591.9623 594.8324 606.3641 621.6622 669.0873 719.7295 728.1839 755.8006 759.7548 768.0106 788.5197 798.3861 806.6443 832.9614 856.0930 858.7685 870.4987 880.3374 906.3274 908.7965 923.8237 926.7579 930.6866 941.2607 951.2296 973.5682 982.0188 988.6209 1015.4629 1023.1663 1031.5220 1038.6925 1047.8591 1052.7925 1054.6671 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