Gaussian 09 GINC-KIMIK2033 CBGUSER 000191975 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:21,22,20,18,19,8,14,15,16,11,7,6,5,17,13,10,12,9,4,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,17.3/rA:53OONCCCCCCCCC3CCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s7;s4;s8s9;s10;s1;s13;s12;s12;s3s14;s15;s16;s18s19;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;s13;s2;s14;s14;s15;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11704.inp" -scrdir="/scratch/" chk=000191975.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 000191975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 4 13 9 38 17 21 22 5 6 10 7 23 24 8 25 26 9 27 28 11 29 30 11 31 12 32 33 34 35 15 16 14 36 37 17 39 40 18 41 19 42 43 44 20 45 20 46 47 48 49 50 51 52 53 1.4445 1.4514 1.4526 0.9696 1.5001 1.4937 1.4946 1.5476 1.5435 1.5608 1.5312 1.1091 1.109 1.5317 1.1076 1.1098 1.5337 1.1088 1.1088 1.5299 1.1142 1.1081 1.5305 1.1263 1.4997 1.1106 1.1081 1.1052 1.111 1.4045 1.4047 1.5294 1.1061 1.1018 1.5372 1.1098 1.1066 1.3971 1.0881 1.397 1.0878 1.1091 1.126 1.3983 1.0889 1.3984 1.0889 1.0874 1.1016 1.0996 1.1016 1.1035 1.0994 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 9 17 17 21 1 1 1 5 5 6 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 11 11 29 2 2 2 7 7 11 4 4 4 12 12 32 8 8 8 9 9 34 10 10 15 1 1 1 14 14 36 13 13 13 17 17 39 12 12 18 12 12 19 3 3 3 14 14 43 15 15 20 16 16 20 18 18 19 3 3 3 48 48 49 3 3 3 51 51 52 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 38 21 22 22 5 6 10 6 10 10 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 11 29 30 29 30 30 7 11 31 11 31 31 12 32 33 32 33 33 9 34 35 34 35 35 15 16 16 14 36 37 36 37 37 17 39 40 39 40 40 18 41 41 19 42 42 14 43 44 43 44 44 20 45 45 20 46 46 19 47 47 48 49 50 49 50 50 51 52 53 52 53 53 117.9615 111.3401 111.1768 110.204 110.0483 103.5801 113.7856 106.6322 112.5275 110.2621 109.7596 116.2197 109.1158 107.9847 107.6526 109.7082 105.6578 115.683 109.6725 108.0334 108.3889 109.358 105.1972 114.6551 108.6874 108.8597 108.5463 109.2628 106.5204 113.9381 109.2804 108.6905 109.7809 109.1997 105.6124 109.3892 103.5121 106.7179 115.4398 110.1025 111.1325 114.1256 107.6847 109.2279 110.8139 110.188 104.313 110.9155 111.1529 110.2533 110.791 108.3221 105.2209 120.3745 120.3682 119.2505 103.9628 109.7163 108.6605 111.7318 112.089 110.4383 111.989 109.0477 109.353 108.8225 110.7629 106.7092 120.2599 120.045 119.6949 120.2529 120.0639 119.683 110.646 113.2506 108.2354 109.943 107.7365 106.7948 120.2823 119.7986 119.919 120.2874 119.8038 119.9087 119.6638 120.1696 120.1664 109.1005 114.913 108.8585 108.28 107.1377 108.278 109.1862 115.0067 108.9673 108.1513 106.9895 108.2464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 4 4 4 38 38 38 21 21 21 22 22 22 17 17 17 22 22 22 17 17 17 21 21 21 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 6 6 6 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 2 2 2 7 7 7 31 31 31 4 4 32 32 33 33 10 10 16 16 10 10 15 15 1 1 1 36 36 36 37 37 37 13 13 13 39 39 39 40 40 40 12 12 41 41 12 12 42 42 15 15 45 45 16 16 46 46 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 4 4 4 13 13 13 9 9 9 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 6 10 14 36 37 7 11 31 14 43 44 14 43 44 48 49 50 48 49 50 51 52 53 51 52 53 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 12 32 33 12 32 33 12 32 33 9 27 28 9 27 28 9 27 28 11 29 30 11 29 30 11 29 30 2 11 31 2 11 31 2 11 31 9 34 35 9 34 35 9 34 35 8 34 35 8 34 35 8 34 35 15 16 15 16 15 16 18 41 18 41 19 42 19 42 17 39 40 17 39 40 17 39 40 3 43 44 3 43 44 3 43 44 20 45 20 45 20 46 20 46 19 47 19 47 18 47 18 47 -173.9951 -51.502 69.646 174.4902 54.8599 -65.9742 47.5503 171.1184 -71.5378 -76.387 47.572 165.7796 161.3158 -74.7252 43.4824 59.0052 -62.7863 175.6083 -178.6075 59.601 -62.0044 -60.0179 61.7364 -176.5523 177.0219 -61.2238 60.4875 37.4667 -84.4336 161.1838 -85.8579 152.2417 37.8592 151.2361 29.3357 -85.0468 -45.815 77.1191 -168.7285 71.6114 -165.4545 -51.3021 -165.2012 -42.2672 71.8853 169.8363 46.3696 -66.3375 58.0283 -65.4385 -178.1455 -66.4825 170.0507 57.3437 37.5977 -84.0506 160.3071 160.2678 38.6195 -77.0228 -85.2227 153.129 37.4867 -56.5581 66.6423 -178.5652 179.8331 -56.9666 57.8259 65.6535 -171.1462 -56.3537 158.2561 42.043 -84.7722 -80.0186 163.7683 36.9531 35.7645 -80.4486 152.7361 74.4504 -49.2829 -165.5676 -48.4772 -172.2105 71.5048 -163.8236 72.4431 -43.8416 148.8579 -87.202 27.731 -91.6434 32.2967 147.2297 34.6492 158.5893 -86.4777 -92.8249 88.1316 28.9337 -150.1098 143.8672 -35.1764 -179.672 0.1478 -0.6178 179.2021 179.675 -0.1307 0.6207 -179.185 -77.2608 43.238 159.5751 40.9904 161.4891 -82.1737 165.5633 -73.9379 42.3992 -66.173 167.9906 51.9651 173.1974 47.361 -68.6644 56.1911 -69.6453 174.3293 0.2059 -179.894 -179.6145 0.2855 -0.2119 179.8914 179.5945 -0.3021 0.2089 -179.9616 -179.6911 0.1385 -0.2058 179.9646 179.6907 -0.1388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94083 LenC2= 16764 LenP2D= 52201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 9.82D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00284 0.00331 0.00368 0.00444 0.00454 0.00486 0.00623 0.00682 0.00825 0.00917 0.00956 0.01273 0.01543 0.01599 0.01854 0.02044 0.02065 0.02092 0.02097 0.02105 0.02111 0.02117 0.02120 0.02121 0.02375 0.03328 0.03459 0.03643 0.03841 0.04324 0.04408 0.04500 0.04551 0.04659 0.04693 0.04804 0.04900 0.05009 0.05239 0.05389 0.05444 0.05829 0.05991 0.06188 0.06784 0.06842 0.06871 0.07032 0.07231 0.07274 0.07908 0.08134 0.08294 0.08449 0.08772 0.09070 0.09093 0.09145 0.09223 0.09386 0.09849 0.09969 0.11247 0.12456 0.12574 0.12777 0.12945 0.13225 0.13583 0.14408 0.15593 0.15869 0.15882 0.15997 0.15999 0.16000 0.16000 0.16000 0.16005 0.16014 0.16037 0.16094 0.16217 0.17080 0.17737 0.18407 0.18576 0.19998 0.20860 0.21993 0.22015 0.22098 0.22895 0.23284 0.24039 0.25306 0.26298 0.26973 0.27555 0.27687 0.28356 0.28497 0.28846 0.28941 0.29351 0.29870 0.30202 0.30939 0.31240 0.31548 0.32066 0.32206 0.32487 0.32535 0.32613 0.32632 0.32667 0.32700 0.32723 0.32746 0.32793 0.32806 0.32837 0.32901 0.32961 0.33011 0.33120 0.33175 0.33231 0.33415 0.33511 0.33540 0.33648 0.33660 0.33761 0.34097 0.34384 0.34943 0.34996 0.35049 0.35101 0.35258 0.37246 0.38007 0.41594 0.41615 0.43620 0.45218 0.45654 0.45955 0.47527 0.53038 RFO step: Lambda=-5.84014513D-08. 1 2 0.00090689 0.00000031 0.00000014 0.00000006 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 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 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 2.81998 2.78454 2.81092 1.87393 2.80581 2.79127 2.79474 2.93190 2.94060 2.97958 2.93056 2.09197 2.08955 2.92271 2.09716 2.09323 2.92377 2.09269 2.09688 2.92478 2.09441 2.09507 2.90291 2.09646 2.87800 2.09177 2.09247 2.09455 2.09103 2.68386 2.68522 2.89778 2.09359 2.09807 2.91736 2.09207 2.09337 2.67013 2.07284 2.66949 2.07292 2.12008 2.08815 2.67184 2.07128 2.67256 2.07134 2.07074 2.08521 2.11793 2.08765 2.08714 2.11643 2.08827 2.04259 1.89177 1.97654 1.95300 1.94513 1.82707 1.96134 1.88518 1.95782 1.91132 1.91783 2.05946 1.89228 1.87140 1.86310 1.91639 1.85081 2.05013 1.90162 1.86191 1.88685 1.90427 1.84919 2.05624 1.89734 1.87141 1.88738 1.86993 1.87406 2.02643 1.91131 1.86956 1.89624 1.89606 1.85691 1.91677 1.85170 1.89812 2.02029 1.89322 1.88049 2.02998 1.85263 1.88511 1.91859 1.89644 1.87515 1.96159 1.94114 1.90065 1.93045 1.86166 1.86371 2.11188 2.11258 2.05849 1.87383 1.92918 1.92699 1.91365 1.91219 1.90773 1.98505 1.89878 1.89272 1.89057 1.92996 1.86266 2.11502 2.08230 2.08583 2.11421 2.08311 2.08581 1.98386 1.94302 1.87694 1.89888 1.88561 1.87129 2.09731 2.09109 2.09477 2.09794 2.09122 2.09400 2.08322 2.09996 2.09996 1.93024 1.97199 1.91051 1.88376 1.87962 1.88490 1.91712 1.97708 1.91448 1.88524 1.88490 1.88248 3.13706 -1.01694 1.10144 3.10425 1.01766 -1.09535 0.88297 3.07831 -1.18631 -1.18142 0.97030 3.01532 2.88548 -1.24598 0.79904 1.04093 -1.07283 3.10916 -3.02184 1.14759 -0.95361 -0.99144 1.11827 -3.06063 3.05861 -1.11486 0.98942 0.69971 -1.41916 2.87274 -1.43178 2.73254 0.74125 2.71721 0.59834 -1.39294 -0.88932 1.26251 -3.03155 1.16377 -2.96759 -0.97846 -2.98893 -0.83710 1.15203 2.95987 0.81984 -1.18682 0.97974 -1.16029 3.11624 -1.17816 2.96499 0.95833 0.73177 -1.42173 2.84052 2.86554 0.71204 -1.30890 -1.41881 2.71088 0.68994 -0.98175 1.17304 -3.10323 -3.14106 -0.98627 1.02064 1.13869 -2.98970 -0.98279 2.70113 0.60548 -1.50975 -1.42355 2.76399 0.64876 0.59162 -1.50403 2.66392 1.29969 -0.87552 -2.92467 -0.86292 -3.03813 1.19590 -2.87615 1.23181 -0.81733 2.68115 -1.42094 0.59941 -1.47138 0.70972 2.73006 0.65067 2.83177 -1.43107 -1.64641 1.51878 0.45872 -2.65928 2.50623 -0.61177 -3.13787 -0.00608 -0.01917 3.11263 3.13777 0.00760 0.01907 -3.11110 -1.18148 0.92724 2.94685 0.91502 3.02375 -1.23984 3.00867 -1.16579 0.85381 -1.01502 3.09252 1.06649 -3.12834 0.97919 -1.04684 1.11943 -1.05623 -3.08226 0.00613 3.14025 -3.12565 0.00847 -0.00595 -3.13937 3.12421 -0.00921 0.00751 3.13809 -3.12658 0.00399 -0.00760 -3.13818 3.12580 -0.00478 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 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0.00002 0.00003 -0.00009 -0.00002 0.00011 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00006 0.00005 -0.00013 0.00002 0.00003 -0.00004 0.00002 0.00006 -0.00014 0.00062 0.00060 0.00066 0.00017 0.00032 0.00024 -0.00050 -0.00040 -0.00048 -0.00034 -0.00025 -0.00032 0.00013 0.00011 0.00011 0.00003 0.00001 0.00000 0.00003 0.00014 0.00004 0.00016 0.00027 0.00017 -0.00004 -0.00004 -0.00007 0.00002 0.00003 0.00000 0.00009 0.00010 0.00007 -0.00022 -0.00043 -0.00043 -0.00013 -0.00034 -0.00034 -0.00010 -0.00031 -0.00030 0.00040 0.00028 0.00024 0.00020 0.00008 0.00004 0.00019 0.00007 0.00003 0.00046 0.00058 0.00059 0.00043 0.00055 0.00055 0.00045 0.00057 0.00058 -0.00010 -0.00002 -0.00014 0.00013 0.00022 0.00009 0.00007 0.00015 0.00003 -0.00058 -0.00062 -0.00066 -0.00076 -0.00080 -0.00083 -0.00072 -0.00076 -0.00079 0.00003 0.00000 -0.00002 0.00008 0.00005 0.00003 0.00005 0.00002 0.00001 0.00042 0.00046 0.00047 0.00047 0.00051 0.00052 0.00050 0.00055 0.00056 -0.00043 -0.00055 -0.00028 -0.00041 -0.00030 -0.00043 -0.00002 -0.00003 0.00011 0.00009 0.00005 -0.00004 -0.00008 -0.00016 -0.00053 -0.00047 -0.00051 -0.00045 -0.00040 -0.00043 -0.00035 -0.00029 -0.00033 -0.00044 -0.00042 -0.00046 -0.00039 -0.00037 -0.00041 -0.00031 -0.00029 -0.00032 -0.00006 -0.00003 -0.00004 -0.00002 0.00000 -0.00004 0.00008 0.00004 -0.00002 0.00005 -0.00005 0.00003 0.00005 -0.00003 0.00010 0.00002 2.81993 2.78453 2.81085 1.87393 2.80581 2.79135 2.79473 2.93188 2.94045 2.97957 2.93052 2.09203 2.08953 2.92263 2.09716 2.09325 2.92377 2.09268 2.09686 2.92478 2.09446 2.09507 2.90288 2.09647 2.87797 2.09179 2.09245 2.09452 2.09104 2.68386 2.68520 2.89783 2.09365 2.09804 2.91734 2.09208 2.09334 2.67012 2.07282 2.66948 2.07292 2.12006 2.08811 2.67182 2.07126 2.67255 2.07133 2.07073 2.08520 2.11791 2.08764 2.08711 2.11644 2.08825 2.04261 1.89183 1.97649 1.95300 1.94504 1.82719 1.96121 1.88522 1.95785 1.91140 1.91771 2.05942 1.89226 1.87145 1.86313 1.91636 1.85083 2.05016 1.90148 1.86195 1.88677 1.90438 1.84923 2.05632 1.89719 1.87145 1.88733 1.86996 1.87410 2.02653 1.91115 1.86953 1.89634 1.89605 1.85689 1.91675 1.85165 1.89807 2.02045 1.89319 1.88046 2.02991 1.85275 1.88510 1.91866 1.89636 1.87515 1.96158 1.94118 1.90062 1.93045 1.86164 1.86372 2.11187 2.11258 2.05850 1.87385 1.92924 1.92678 1.91363 1.91231 1.90777 1.98497 1.89872 1.89292 1.89070 1.92988 1.86257 2.11502 2.08230 2.08583 2.11420 2.08310 2.08583 1.98389 1.94293 1.87693 1.89899 1.88559 1.87128 2.09731 2.09108 2.09477 2.09794 2.09122 2.09399 2.08321 2.09996 2.09996 1.93025 1.97201 1.91051 1.88376 1.87960 1.88490 1.91718 1.97713 1.91434 1.88527 1.88493 1.88244 3.13708 -1.01688 1.10130 3.10488 1.01826 -1.09469 0.88314 3.07864 -1.18607 -1.18192 0.96990 3.01485 2.88514 -1.24623 0.79872 1.04106 -1.07271 3.10927 -3.02182 1.14760 -0.95361 -0.99141 1.11841 -3.06060 3.05877 -1.11459 0.98959 0.69967 -1.41919 2.87267 -1.43176 2.73256 0.74124 2.71731 0.59844 -1.39287 -0.88954 1.26208 -3.03197 1.16363 -2.96793 -0.97880 -2.98903 -0.83740 1.15172 2.96027 0.82012 -1.18658 0.97994 -1.16021 3.11628 -1.17797 2.96506 0.95836 0.73223 -1.42115 2.84110 2.86597 0.71258 -1.30835 -1.41835 2.71145 0.69052 -0.98185 1.17303 -3.10337 -3.14093 -0.98605 1.02074 1.13876 -2.98955 -0.98276 2.70054 0.60485 -1.51041 -1.42430 2.76319 0.64793 0.59090 -1.50479 2.66313 1.29972 -0.87553 -2.92469 -0.86284 -3.03809 1.19593 -2.87610 1.23184 -0.81733 2.68157 -1.42047 0.59988 -1.47091 0.71023 2.73058 0.65118 2.83232 -1.43051 -1.64684 1.51822 0.45844 -2.65969 2.50593 -0.61219 -3.13789 -0.00611 -0.01906 3.11272 3.13782 0.00756 0.01900 -3.11126 -1.18201 0.92677 2.94634 0.91457 3.02335 -1.24027 3.00832 -1.16609 0.85348 -1.01545 3.09209 1.06603 -3.12873 0.97882 -1.04724 1.11912 -1.05652 -3.08258 0.00608 3.14021 -3.12569 0.00845 -0.00595 -3.13941 3.12429 -0.00917 0.00749 3.13815 -3.12663 0.00402 -0.00755 -3.13821 3.12590 -0.00476 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.003489 0.000907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.016563e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 4 13 9 38 17 21 22 5 6 10 7 23 24 8 25 26 9 27 28 11 29 30 11 31 12 32 33 34 35 15 16 14 36 37 17 39 40 18 41 19 42 43 44 20 45 20 46 47 48 49 50 51 52 53 1.4923 1.4735 1.4875 0.9916 1.4848 1.4771 1.4789 1.5515 1.5561 1.5767 1.5508 1.107 1.1057 1.5466 1.1098 1.1077 1.5472 1.1074 1.1096 1.5477 1.1083 1.1087 1.5362 1.1094 1.523 1.1069 1.1073 1.1084 1.1065 1.4202 1.421 1.5334 1.1079 1.1102 1.5438 1.1071 1.1078 1.413 1.0969 1.4126 1.0969 1.1219 1.105 1.4139 1.0961 1.4143 1.0961 1.0958 1.1034 1.1208 1.1047 1.1045 1.12 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 9 17 17 21 1 1 1 5 5 6 4 4 4 7 7 23 4 4 4 8 8 25 5 5 5 9 9 27 6 6 6 11 11 29 2 2 2 7 7 11 4 4 4 12 12 32 8 8 8 9 9 34 10 10 15 1 1 1 14 14 36 13 13 13 17 17 39 12 12 18 12 12 19 3 3 3 14 14 43 15 15 20 16 16 20 18 18 19 3 3 3 48 48 49 3 3 3 51 51 52 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 13 38 21 22 22 5 6 10 6 10 10 7 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 11 29 30 29 30 30 7 11 31 11 31 31 12 32 33 32 33 33 9 34 35 34 35 35 15 16 16 14 36 37 36 37 37 17 39 40 39 40 40 18 41 41 19 42 42 14 43 44 43 44 44 20 45 45 20 46 46 19 47 47 48 49 50 49 50 50 51 52 53 52 53 53 117.0318 108.3902 113.2473 111.8985 111.4477 104.6834 112.3764 108.0131 112.1748 109.5106 109.8835 117.9982 108.4198 107.2233 106.7476 109.801 106.0436 117.4636 108.955 106.6795 108.1083 109.1068 105.9506 117.8138 108.7096 107.224 108.1388 107.1391 107.3758 116.1058 109.5098 107.1178 108.6467 108.636 106.3933 109.8227 106.0945 108.754 115.754 108.4734 107.7443 116.3094 106.1479 108.0089 109.9274 108.6579 107.4383 112.3908 111.2193 108.8993 110.6064 106.665 106.7825 121.0016 121.0421 117.943 107.3623 110.5341 110.4086 109.6439 109.5603 109.305 113.7351 108.7923 108.4451 108.3219 110.5785 106.7225 121.1819 119.3068 119.509 121.1351 119.3535 119.5082 113.6669 111.327 107.5409 108.7977 108.0375 107.2169 120.1669 119.8104 120.0213 120.2029 119.8182 119.9772 119.3595 120.3187 120.3188 110.5945 112.9868 109.4644 107.9316 107.6944 107.997 109.8429 113.2782 109.6914 108.0165 107.9968 107.8582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 4 4 4 38 38 38 21 21 21 22 22 22 17 17 17 22 22 22 17 17 17 21 21 21 1 1 1 6 6 6 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 6 6 6 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 2 2 2 7 7 7 31 31 31 4 4 32 32 33 33 10 10 16 16 10 10 15 15 1 1 1 36 36 36 37 37 37 13 13 13 39 39 39 40 40 40 12 12 41 41 12 12 42 42 15 15 45 45 16 16 46 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 4 4 4 13 13 13 9 9 9 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 6 10 14 36 37 7 11 31 14 43 44 14 43 44 48 49 50 48 49 50 51 52 53 51 52 53 7 23 24 7 23 24 7 23 24 8 25 26 8 25 26 8 25 26 12 32 33 12 32 33 12 32 33 9 27 28 9 27 28 9 27 28 11 29 30 11 29 30 11 29 30 2 11 31 2 11 31 2 11 31 9 34 35 9 34 35 9 34 35 8 34 35 8 34 35 8 34 35 15 16 15 16 15 16 18 41 18 41 19 42 19 42 17 39 40 17 39 40 17 39 40 3 43 44 3 43 44 3 43 44 20 45 20 45 20 46 20 46 19 47 19 47 18 47 18 179.7401 -58.2663 63.1081 177.8606 58.3075 -62.759 50.5906 176.3742 -67.9707 -67.6906 55.5941 172.7654 165.3258 -71.3896 45.7818 59.6407 -61.4683 178.1417 -173.1388 65.7521 -54.6378 -56.8055 64.072 -175.3613 175.2455 -63.877 56.6897 40.0905 -81.3117 164.5959 -82.035 156.5629 42.4705 155.6847 34.2825 -79.8098 -50.9541 72.3366 -173.695 66.6789 -170.0304 -56.0619 -171.2529 -47.9622 66.0062 169.5881 46.9732 -67.9996 56.1352 -66.4798 178.5474 -67.5038 169.8812 54.9085 41.9274 -81.4592 162.7495 164.1834 40.7967 -74.9945 -81.2916 155.3218 39.5305 -56.2502 67.2104 -177.8021 -179.9696 -56.509 58.4785 65.2421 -171.2973 -56.3098 154.7632 34.6913 -86.5025 -81.5632 158.3649 37.1711 33.8971 -86.1747 152.6314 74.467 -50.1638 -167.5713 -49.4414 -174.0723 68.5202 -164.7914 70.5778 -46.8298 153.6185 -81.4137 34.3435 -84.3039 40.6639 156.421 37.2807 162.2485 -81.9944 -94.3326 87.0196 26.2824 -152.3654 143.5961 -35.0517 -179.787 -0.3482 -1.0984 178.3404 179.7809 0.4353 1.0929 -178.2528 -67.6939 53.1272 168.842 52.4268 173.2479 -71.0374 172.3838 -66.7951 48.9197 -58.1561 177.1881 61.1052 -179.2406 56.1036 -59.9793 64.1385 -60.5173 -176.6002 0.3514 179.9229 -179.0863 0.4852 -0.3409 -179.8724 179.0038 -0.5277 0.4305 179.7994 -179.1401 0.2288 -0.4356 -179.8045 179.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 AuxInfo=1/0/N:21,22,20,18,19,8,14,15,16,11,7,6,5,17,13,10,12,9,4,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,17.3/rA:53OONCCCCCCCCC3CCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s7;s4;s8s9;s10;s1;s13;s12;s12;s3s14;s15;s16;s18s19;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;s13;s2;s14;s14;s15;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5033991 0.1496622 0.1352070 -9.92560 -9.91013 -9.90616 -9.90507 -9.90117 -9.89865 -9.89859 -9.89736 -9.89563 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0.17378 0.09935 0.00385 0.09159 0.01763 0.11381 -0.06166 0.03147 0.06979 -0.01657 -0.03214 0.04966 0.01665 0.00116 0.00013 0.00325 0.01678 -0.00551 -0.00294 -0.00240 0.00269 0.00779 -0.00103 -0.00104 -0.00030 -0.00123 0.00263 0.00224 0.00185 -0.00141 -0.00221 0.00102 -0.00008 0.00743 -0.00065 0.00016 0.00007 -0.00013 -0.00073 0.00024 0.00043 -0.00030 0.00055 0.00013 -0.00079 0.00334 -0.00003 -0.00002 -0.00001 -0.00002 0.00002 -0.00004 0.00068 -0.00004 0.00012 0.00037 0.00042 0.00002 -0.00121 0.00243 0.00048 0.00004 0.00124 -0.00216 -0.00531 -0.00429 0.00080 -0.00264 -0.00454 -0.00340 0.00710 0.00424 -0.01421 -0.01499 0.00028 0.00161 -0.01486 0.00183 -0.00543 0.00072 0.00471 0.01193 0.00073 0.00919 0.00672 -0.01903 -0.03102 0.02325 -0.05161 -0.04502 0.02747 -0.00019 -0.00496 -0.01005 0.00902 0.00448 -0.06745 -0.08363 0.04229 -0.04959 -0.06063 -0.01148 0.04552 -0.02076 -0.01711 0.01603 0.05954 0.08458 0.07374 -0.01597 0.00062 0.01500 0.01730 0.00656 -0.00352 -0.00010 0.00217 0.00775 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-0.44963 -0.44180 0.09952 -0.08102 0.20929 0.55026 -0.30593 0.18056 -0.16449 0.59452 -0.40622 0.34904 -0.70741 0.94964 0.44975 0.72621 0.14347 -0.00922 -0.18408 0.23346 0.28647 -0.48371 0.19474 -0.40816 -0.29729 -1.26658 0.20519 0.40931 0.21334 -1.01097 0.24861 0.67826 0.69025 0.09060 0.10707 0.43875 0.48734 0.60981 0.63680 0.19231 0.11541 0.35563 0.12989 -0.01687 0.28826 0.00741 -0.45707 -0.23530 -0.14007 -0.10402 -0.13844 -0.20491 0.01236 0.01369 0.42037 -0.02413 0.05284 0.09819 -0.14119 -0.00535 -0.00565 -0.02350 -0.07139 0.01613 0.00763 0.00585 -0.02753 -0.13098 0.03571 0.00144 -0.01329 0.00936 -0.00448 -0.00806 -0.02510 0.00530 0.02305 0.00268 0.00098 0.05022 0.01302 -0.00337 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.4275 -1.5752 0.8091 1.8217 -126.6039 -140.4558 -129.5650 -8.6993 4.2505 6.2998 5.6043 -8.2475 2.6432 -8.6993 4.2505 6.2998 -23.9641 -18.6137 5.5551 -11.4075 6.4105 0.1926 -17.9399 12.6550 21.2997 -0.7490 -7917.3971 -2044.9351 -1038.3729 -122.0359 110.3404 8.8630 58.8608 49.2677 14.6794 -1804.1766 -1487.3351 -470.3770 87.7617 73.0312 62.3130 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:21,22,20,18,19,8,14,15,16,11,7,6,5,17,13,10,12,9,4,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,17.3/rA:53OONCCCCCCCCC3CCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s7;s4;s8s9;s10;s1;s13;s12;s12;s3s14;s15;s16;s18s19;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;s13;s2;s14;s14;s15;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4536391 0.1490955 0.1312821 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= 265 265 265 267 267 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F 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= 18915 NPrTT= 94083 LenC2= 16675 LenP2D= 51678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.06D-03 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= 265 265 265 265 265 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -946.029368558046 -946.166412578534 -0.137044020488 -946.474032210762 -0.307619632228 -946.479300243387 -0.005268032625 -946.485659151943 -0.006358908557 -946.485899870614 -0.000240718670 -946.485916830595 -0.000016959982 -946.485919563886 -0.000002733290 -946.486099539446 -0.000179975561 -946.486100379406 -0.000000839960 -946.486100124082 0.000000255324 -946.486100636476 -0.000000512394 -946.486100642015 -0.000000005539 -946.486100642483 -0.000000000468 -946.486100642566 -0.000000000084 -946.486100642543 0.000000000023 -946.486100643 16 9.423151619542e+02 -6.123238965443e+03 2.274586153679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737720. IVT= 260612 IEndB= 260612 NGot= 939524096 MDV= 143118829 LenX= 143118829 LenY= 143038864 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. 1.68188366e-01 -6.19737989e-01 3.18340550e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012181967 0.005863072 0.008435993 0.009916021 0.018632302 -0.015176770 0.014417352 0.009038562 0.008031134 -0.013459164 -0.000198433 0.003017332 -0.014841673 0.002424707 0.000115686 -0.003453766 -0.002554712 -0.007636636 0.002910664 -0.003537179 0.006259191 0.004255640 -0.003628165 -0.008450282 0.008700223 0.003900253 0.001441147 0.002444472 -0.006709838 0.006774404 0.003572824 -0.001005256 -0.003693118 0.006458287 -0.006301746 0.003865141 0.001182404 -0.000368973 0.004203336 0.002255644 -0.006195985 0.002396572 -0.000512199 0.001250785 0.003122794 0.000282370 -0.001510325 -0.003185373 -0.008940050 0.002619999 -0.007132949 -0.006420826 0.005995577 0.006942745 -0.003220013 -0.002580083 -0.010328259 -0.009113494 0.002702701 -0.002794476 -0.015369148 -0.002740316 -0.007970764 -0.013041448 -0.005450522 -0.007217729 0.001075063 -0.000444628 -0.001709010 0.000620154 -0.001634596 0.001285283 0.000279570 -0.001678000 0.000480211 0.001526351 -0.000370844 0.001911709 0.000966222 -0.000010062 -0.000764386 0.000647403 0.000387241 -0.002953823 -0.002347753 0.004960529 -0.002158659 -0.001633779 -0.000953918 -0.000350455 -0.017068638 0.009259570 -0.005969495 0.000039391 0.004866604 -0.001235695 -0.000122374 0.001708061 -0.004099533 -0.002336373 0.000327710 0.000821920 0.000414683 -0.003015718 0.004199217 0.003301578 -0.006183767 0.001405579 0.001044198 -0.007468054 -0.000292552 0.003909832 0.002503254 0.018965826 -0.001990394 -0.001358355 -0.002141879 0.001385998 0.000078556 0.000024965 0.001946241 0.000247181 0.004957913 0.003606267 -0.003410229 -0.002767708 0.006041034 -0.000477403 0.001394273 0.009734468 -0.014206502 0.001084879 -0.003218957 0.002341969 0.003104513 -0.001963347 -0.001403177 -0.004483170 -0.005456903 0.001235771 -0.001540285 0.000543581 -0.001478170 0.000712878 0.007878704 0.005179683 0.005924323 0.001043995 -0.000286428 -0.002206839 -0.000029969 0.000916644 0.000989265 0.008184778 0.001948367 0.006652560 0.001772889 -0.001227714 -0.002260939 0.018965826 0.005714356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -946.505952606309 -946.505966857905 -0.000014251596 -946.505966717210 0.000000140696 -946.505966929705 -0.000000212496 -946.505966934677 -0.000000004972 -946.505966935675 -0.000000000998 -946.505966935757 -0.000000000082 -946.505966935787 -0.000000000030 -946.505966936 8 9.415093849445e+02 -6.056094121604e+03 2.241505402244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737720. IVT= 260612 IEndB= 260612 NGot= 939524096 MDV= 143118829 LenX= 143118829 LenY= 143038864 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748170 -18.739974 -13.987293 -9.951462 -9.929086 -9.928864 -9.913541 -9.912550 -9.908405 -9.905546 -9.904344 -9.904249 -9.903355 -9.901563 -9.901448 -9.895071 -9.892350 -9.885597 -9.884323 -9.882437 -9.879651 -9.875063 -0.914901 -0.904611 -0.831242 -0.775852 -0.738733 -0.704264 -0.695063 -0.678718 -0.670978 -0.663975 -0.633139 -0.616956 -0.614340 -0.577602 -0.561640 -0.547073 -0.541877 -0.524209 -0.504051 -0.488596 -0.478815 -0.454082 -0.440785 -0.424517 -0.419224 -0.416785 -0.413461 -0.409831 -0.406671 -0.401900 -0.395324 -0.383589 -0.372679 -0.370769 -0.367040 -0.358489 -0.351999 -0.346636 -0.342176 -0.338402 -0.334954 -0.329494 -0.321882 -0.318203 -0.316606 -0.308090 -0.299726 -0.296799 -0.295565 -0.291815 -0.288603 -0.283165 -0.274543 -0.272044 -0.264126 -0.251105 -0.242655 -0.223340 -0.218697 -0.199897 -0.190870 -0.159131 -0.036261 -0.035399 0.048268 0.057677 0.071182 0.076021 0.087133 0.090024 0.094187 0.098079 0.104769 0.109783 0.112777 0.116116 0.121340 0.124416 0.128714 0.131320 0.132202 0.135563 0.139361 0.139883 0.149261 0.152819 0.156402 0.158688 0.165548 0.167342 0.172940 0.176202 0.178878 0.181170 0.182870 0.186566 0.188573 0.196285 0.200874 0.201608 0.206187 0.209264 0.216986 0.218239 0.220709 0.230112 0.232796 0.238266 0.240085 0.242805 0.256125 0.258599 0.262287 0.272294 0.275888 0.284702 0.288706 0.290006 0.297007 0.306182 0.308862 0.317005 0.320454 0.322700 0.336712 0.340515 0.344037 0.352708 0.357143 0.359700 0.362965 0.370172 0.371704 0.374889 0.377665 0.382069 0.384318 0.390254 0.396608 0.398146 0.402793 0.404108 0.411356 0.416365 0.419737 0.423785 0.432135 0.435842 0.447689 0.456587 0.465569 0.471653 0.480299 0.485136 0.501535 0.506556 0.515172 0.521916 0.526251 0.535061 0.537645 0.550786 0.583902 0.588759 0.599374 0.605499 0.613073 0.622539 0.637286 0.650184 0.662303 0.666671 0.678193 0.700670 0.713083 0.726245 0.747170 0.756319 0.782236 0.786142 0.820331 0.831525 0.859493 0.868200 0.887870 0.896159 0.914955 0.918031 0.937687 0.940225 0.949005 0.951949 0.958072 0.981143 0.992718 0.995600 1.002384 1.017124 1.021751 1.028540 1.040440 1.043601 1.058856 1.063283 1.086077 1.091561 1.103454 1.114085 1.121248 1.130109 1.136654 1.147162 1.161722 1.167158 1.175413 1.187022 1.204351 1.211235 1.219755 1.236907 1.257972 1.266755 1.283182 1.295381 1.307254 1.330043 1.353279 1.373886 1.411275 1.413362 1.435890 1.454537 1.490475 1.517628 1.532401 1.561417 1.764742 1.865428 22.339231 22.471293 22.511239 22.552900 22.555103 22.557536 22.579828 22.601833 22.612043 22.631869 22.645517 22.670237 22.673376 22.681103 22.698106 22.703155 22.714089 22.734319 22.785459 31.526568 41.548169 41.613515 29.117156 29.118390 22.050360 15.961242 15.958681 15.959976 15.955622 15.958650 15.957755 15.957587 15.955818 15.955637 15.956316 15.954546 15.954871 15.955302 15.956739 15.956173 15.956501 15.956916 15.957543 15.956883 2.421871 2.519931 1.747350 1.474822 1.443346 1.461712 1.513450 1.402995 1.597742 1.620136 1.415645 1.496998 1.534743 1.419960 1.518621 1.471444 1.453669 1.432396 1.437109 1.286794 1.399967 1.109456 1.325790 1.129598 1.097394 1.113927 1.133222 1.187696 1.237030 1.224984 1.192036 1.139440 1.235659 1.187565 1.198616 1.201864 1.187360 1.186327 1.098940 1.156965 1.245179 1.237658 1.231662 1.121813 1.293177 1.266506 1.386642 1.296906 1.384322 1.374273 1.355004 1.431197 1.505040 1.309217 1.420738 1.658561 1.886329 1.144567 1.402700 2.172714 2.089415 1.657838 1.411378 1.396715 1.381787 1.643447 1.379364 1.153311 1.183710 1.326343 1.144720 1.290659 1.362457 1.293816 1.185534 1.202066 1.266681 1.327999 1.234180 1.185318 1.370187 1.300476 1.351052 1.238787 1.284884 1.264179 1.207324 1.404989 1.145438 1.338322 1.241301 1.235957 1.336329 1.356255 1.345847 1.319158 1.393570 1.328405 1.247144 1.442670 1.497792 1.381160 1.367562 1.447178 1.304405 1.391426 1.440447 1.340506 1.421551 1.456095 1.469006 1.197746 1.368535 1.356949 1.343434 1.350568 1.574227 1.392994 1.497153 1.327721 1.497926 1.507980 1.394502 1.513198 1.500609 1.786281 1.654741 1.803473 1.782360 1.541549 2.039937 1.902836 1.793669 1.809139 1.871348 1.733357 2.091437 1.866866 1.895600 1.833353 1.991479 2.147372 1.931548 1.949688 2.002508 1.942964 2.511902 2.107434 2.134254 2.374255 2.211129 2.382645 1.803055 2.008799 1.876147 1.845549 2.054082 2.021988 2.109872 2.111782 1.969588 2.084903 2.079692 2.015341 2.054204 2.004047 1.897916 2.862124 2.223962 2.076062 2.128603 2.189228 2.043442 2.406765 2.248986 2.152830 2.341749 2.336301 2.347496 2.452716 2.601169 2.180633 2.546813 2.788553 2.953007 3.002992 2.933205 3.004929 2.962277 3.063504 2.951738 3.002590 2.869741 2.850794 2.931788 2.925752 3.000382 2.984399 2.731601 2.948138 2.964189 2.898015 2.853474 2.749236 2.741923 2.768635 2.698282 2.707818 2.703103 2.662858 2.724892 2.680766 2.736585 2.767493 2.669165 2.685994 2.696674 2.738919 2.782128 2.927221 2.707710 2.682009 2.718592 2.800557 2.847442 2.937141 2.793117 2.934899 2.966631 3.149308 3.121074 3.018987 3.194585 3.025261 3.548225 3.276815 4.775084 5.353446 57.409005 57.417755 57.400368 57.406063 57.405161 57.406961 57.411778 57.398878 57.408384 57.402021 57.398025 57.386604 57.386220 57.386645 57.381052 57.392907 57.390648 57.383717 57.382509 80.072725 105.846924 105.841484 9.415093849445D+02 PT6666.500S 2017-10-19T13:51:14.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13230 0.85938 0.93232 0.94381 1.09556 1.12303 1.22620 0.28269 0.29578 0.42016 1.13230 0.85948 0.94109 0.90972 1.25082 1.12195 1.08761 0.47029 0.37544 0.31319 1.15954 0.83078 0.84166 0.76149 1.08081 0.91049 0.97615 0.29515 0.07942 0.17581 1.17449 0.81383 0.74809 0.44037 0.75564 0.88129 0.86829 -0.09746 -0.07894 -0.04500 1.17426 0.81407 0.72147 0.66184 0.89490 0.86447 0.91402 0.15264 0.10625 0.21856 1.17426 0.81412 0.72183 0.64891 0.89893 0.91167 0.86595 0.16531 0.21030 0.11345 1.17428 0.81412 0.72522 0.62501 0.86855 0.90443 0.89719 0.07569 0.19656 0.17362 1.17425 0.81414 0.71750 0.65481 0.88871 0.87217 0.90851 0.13762 0.07095 0.20505 1.17447 0.81386 0.74759 0.55149 0.85270 0.78089 0.90202 0.12626 0.00420 0.08252 1.17423 0.81402 0.71753 0.74217 0.87483 0.89521 0.92146 0.09338 0.21308 0.29688 1.17426 0.81417 0.72490 0.62696 0.92761 0.88105 0.86841 0.18509 0.11431 0.10157 1.17437 0.81391 0.75658 0.37277 0.89540 0.80189 0.90187 -0.10870 0.06728 -0.20870 1.17437 0.81409 0.74474 0.62621 0.87220 0.78440 0.94442 0.07215 0.07307 0.14755 1.17428 0.81413 0.72641 0.62621 0.86665 0.90138 0.89955 0.08203 0.17111 0.18633 1.17436 0.81400 0.75297 0.53298 0.90969 0.80565 0.91628 0.07536 0.20158 0.22632 1.17435 0.81399 0.75198 0.53571 0.91488 0.81275 0.90563 0.10079 0.24658 0.14563 1.17436 0.81411 0.73061 0.63956 0.90124 0.90658 0.80834 0.16345 0.13452 0.07676 1.17438 0.81410 0.75481 0.51576 0.91267 0.80185 0.90772 0.08108 0.23100 0.06016 1.17438 0.81410 0.75451 0.51778 0.90729 0.79882 0.91667 0.02664 0.18525 0.16012 1.17438 0.81414 0.75430 0.52310 0.92186 0.80352 0.89841 0.15566 0.18575 0.01779 1.17429 0.81431 0.73505 0.68290 0.88121 0.85384 0.94508 0.16919 0.13759 0.22982 1.17429 0.81428 0.73427 0.69029 0.91846 0.85561 0.90461 0.20362 0.14640 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1.17440 0.81403 0.75251 0.55039 0.90396 0.79603 0.91068 0.07601 0.20915 0.21975 1.17439 0.81402 0.75148 0.55291 0.90931 0.80577 0.89725 0.09749 0.24853 0.14639 1.17436 0.81419 0.73170 0.62598 0.90101 0.92870 0.79071 0.15959 0.16186 0.04881 1.17442 0.81413 0.75475 0.52568 0.90714 0.79482 0.90146 0.07581 0.23189 0.06339 1.17442 0.81413 0.75434 0.52876 0.90103 0.79288 0.91017 0.02468 0.19211 0.15446 1.17442 0.81417 0.75432 0.53618 0.91853 0.79462 0.89026 0.15039 0.19099 0.02005 1.17430 0.81435 0.73358 0.68713 0.90336 0.83702 0.93447 0.19758 0.12001 0.21944 1.17430 0.81430 0.73391 0.68907 0.89444 0.85241 0.92469 0.18431 0.13973 0.20777 0.51599 0.28057 0.51468 0.26258 0.51574 0.29403 0.51425 0.25209 0.51458 0.28886 0.51031 0.28491 0.51176 0.24255 0.51470 0.28897 0.52086 0.27423 0.51114 0.25714 0.51412 0.27402 0.51361 0.29510 0.51114 0.26798 0.51345 0.27314 0.51865 0.29924 0.49167 0.17987 0.51015 0.27268 0.51359 0.28922 0.51699 0.25181 0.51703 0.24941 0.51162 0.30205 0.51556 0.26108 0.51636 0.25960 0.51645 0.25971 0.51602 0.25609 0.51574 0.25746 0.50822 0.30357 0.51322 0.26487 0.51367 0.24612 0.50893 0.30160 0.51319 0.26788 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.325302 -0.463197 -0.106415 0.499337 -0.507651 -0.495209 -0.430779 -0.442371 -0.071719 -0.699930 -0.395504 0.510973 -0.227261 -0.461296 -0.406903 -0.397537 -0.336917 -0.243482 -0.246971 -0.243922 -0.621232 -0.614938 0.203446 0.222746 0.190232 0.233660 0.196566 0.204784 0.245684 0.196329 0.204913 0.231719 0.211860 0.191290 0.220881 0.213416 0.182116 0.328463 0.217170 0.197190 0.231200 0.233562 0.186331 0.223362 0.224036 0.223842 0.227891 0.226804 0.188208 0.221912 0.240209 0.189473 0.218932 0.00000 1.44593887e-01 -9.00878699e-01 3.24836056e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3675 -2.2898 0.8257 2.4617 -125.8318 -141.6462 -129.9424 -8.8163 3.6201 7.9980 6.6417 -9.1727 2.5311 -8.8163 3.6201 7.9980 -38.5080 -38.3331 4.4649 -7.7024 7.6007 -2.4686 -19.2221 7.4361 26.6662 1.5941 -7963.3152 -2370.7722 -1059.5818 -114.8743 97.0297 -30.1871 143.1257 36.5104 54.3799 -1857.6414 -1499.1754 -521.2688 112.5773 83.8536 45.1384 0 -946.5059669 5.297E-9 1.097E-5 4.9379218,-6.8197113,1.8817895,-6.5547117,2.6914233,5.9463323 C01 [X(C19H31N1O2)] 0.1445939 -0.9008787 0.3248361 @ -0.000014278 0.000001972 -0.000019900 -0.000018969 -0.000020069 -0.000006134 0.000000957 0.000039617 0.000003558 -0.000001020 0.000029989 0.000002345 -0.000011956 -0.000000806 -0.000008011 0.000018109 0.000005717 0.000027572 -0.000003456 0.000017085 -0.000019197 -0.000019977 0.000014862 0.000007659 -0.000009582 0.000015168 0.000004150 -0.000004537 -0.000015904 -0.000002285 -0.000001142 0.000014719 -0.000007364 0.000014158 -0.000020473 -0.000019416 0.000000946 -0.000024841 0.000007308 0.000008969 -0.000024012 0.000001060 -0.000006789 0.000003329 0.000003994 0.000005585 -0.000001905 0.000000331 -0.000009859 0.000006962 -0.000002440 -0.000005858 -0.000004939 -0.000006932 -0.000000902 -0.000005784 -0.000010945 -0.000006401 -0.000005779 -0.000007011 0.000014614 -0.000012853 0.000006053 -0.000024300 0.000009181 0.000014163 -0.000008994 -0.000010374 0.000009610 0.000010539 0.000000145 0.000004394 0.000011284 -0.000006607 0.000009367 -0.000008289 -0.000003279 -0.000006104 -0.000005440 -0.000012368 -0.000000697 0.000005812 -0.000006458 0.000000787 0.000000389 -0.000023172 0.000004005 -0.000001490 0.000000128 0.000001535 -0.000010972 0.000017568 0.000000303 0.000000376 -0.000006630 0.000003167 -0.000002275 0.000001865 -0.000005898 0.000009706 0.000000637 0.000004899 0.000004961 -0.000004479 0.000002342 0.000019110 0.000004120 -0.000015813 -0.000013943 0.000029218 -0.000000781 0.000000672 0.000009171 0.000016638 -0.000010957 -0.000008418 0.000005442 0.000016156 0.000017641 0.000014235 -0.000005269 -0.000006229 -0.000007244 0.000011633 0.000000124 -0.000007290 0.000005689 0.000008893 -0.000008943 0.000008083 -0.000022035 -0.000001885 -0.000002015 -0.000008127 -0.000006857 0.000003697 -0.000002618 -0.000006803 0.000001959 -0.000006785 -0.000008560 0.000005606 0.000003227 -0.000000020 0.000001298 0.000005651 0.000004982 0.000003913 0.000004539 0.000007451 0.000010183 -0.000002061 0.000004674 0.000012698 0.000009105 0.000004504 0.000001571 -0.000003627 0.000010007 274.2087999999998 AuxInfo=1/0/N:21,22,20,18,19,8,14,15,16,11,7,6,5,17,13,10,12,9,4,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,17.3/rA:53OONCCCCCCCCC3CCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s7;s4;s8s9;s10;s1;s13;s12;s12;s3s14;s15;s16;s18s19;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;s13;s2;s14;s14;s15;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000191975 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C19H31NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:21,22,20,18,19,8,14,15,16,11,7,6,5,17,13,10,12,9,4,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,17.3/rA:53OONCCCCCCCCC3CCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s7;s4;s8s9;s10;s1;s13;s12;s12;s3s14;s15;s16;s18s19;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;s13;s2;s14;s14;s15;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12535.inp" -scrdir="/scratch/" chk=000191975-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 000191975 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000562 0.000087 0.078183 0.023774 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.365602e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1926.5733765579 282 652 282 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C19H31NO2 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 0 274.2087999999998 AuxInfo=1/0/N:21,22,20,18,19,8,14,15,16,11,7,6,5,17,13,10,12,9,4,3,2,1/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,8.3,9.3,17.3/rA:53OONCCCCCCCCC3CCC3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s6;s2s7;s4;s8s9;s10;s1;s13;s12;s12;s3s14;s15;s16;s18s19;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s13;s13;s2;s14;s14;s15;s16;s17;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4536391 0.1490955 0.1312821 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= 18915 NPrTT= 94083 LenC2= 16675 LenP2D= 51678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 1.06D-03 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= 265 265 265 266 267 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -946.064301657145 -946.193462924783 -0.129161267638 -946.491298828343 -0.297835903561 -946.496902300926 -0.005603472583 -946.505311447406 -0.008409146479 -946.505674131302 -0.000362683897 -946.505705543200 -0.000031411897 -946.505711441882 -0.000005898683 -946.505960913663 -0.000249471781 -946.505961676456 -0.000000762793 -946.505961547589 0.000000128867 -946.505961998535 -0.000000450946 -946.505962008992 -0.000000010456 -946.505962009673 -0.000000000682 -946.505962009720 -0.000000000047 -946.505962009710 0.000000000010 -946.505962010 16 9.415094439978e+02 -6.056094161069e+03 2.241505378504e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738196. IVT= 261088 IEndB= 261088 NGot= 939524096 MDV= 143118353 LenX= 143118353 LenY= 143038388 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523280 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807492432. 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 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 3.11D+02 5.57D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 5.80D+01 1.45D+00. 159 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 2.03D-01 6.02D-02. 159 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 3.16D-05 5.23D-04. 69 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 8.29D-09 9.94D-06. 3 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 7.43D-13 6.24D-08. 1 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 6.54D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 709 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.611 9.289 184.174 5.277 -9.406 194.432 399.332 31.349 299.346 16.361 -30.607 366.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6900.200S 2017-10-19T14:20:15.000+02:00 -18.74816 -18.73996 -13.98729 -9.95148 -9.92909 -9.92886 -9.91354 -9.91255 -9.90840 -9.90555 -9.90434 -9.90425 -9.90335 -9.90156 -9.90145 -9.89507 -9.89235 -9.88562 -9.88432 -9.88245 -9.87964 -9.87505 -0.91490 -0.90460 -0.83124 -0.77585 -0.73874 -0.70426 -0.69506 -0.67872 -0.67098 -0.66398 -0.63314 -0.61696 -0.61434 -0.57761 -0.56164 -0.54707 -0.54188 -0.52421 -0.50405 -0.48859 -0.47882 -0.45408 -0.44078 -0.42452 -0.41922 -0.41679 -0.41346 -0.40983 -0.40667 -0.40190 -0.39533 -0.38359 -0.37268 -0.37077 -0.36704 -0.35849 -0.35200 -0.34664 -0.34218 -0.33840 -0.33496 -0.32949 -0.32188 -0.31820 -0.31661 -0.30809 -0.29973 -0.29680 -0.29557 -0.29182 -0.28860 -0.28316 -0.27454 -0.27204 -0.26413 -0.25110 -0.24265 -0.22334 -0.21869 -0.19989 -0.19087 -0.15913 -0.03626 -0.03540 0.04827 0.05768 0.07118 0.07602 0.08713 0.09002 0.09419 0.09808 0.10477 0.10978 0.11278 0.11612 0.12134 0.12442 0.12872 0.13132 0.13220 0.13557 0.13936 0.13988 0.14926 0.15282 0.15640 0.15869 0.16555 0.16734 0.17294 0.17620 0.17888 0.18117 0.18287 0.18656 0.18858 0.19629 0.20087 0.20161 0.20619 0.20927 0.21699 0.21824 0.22071 0.23011 0.23280 0.23827 0.24009 0.24281 0.25613 0.25860 0.26229 0.27229 0.27589 0.28469 0.28870 0.28999 0.29700 0.30618 0.30886 0.31701 0.32046 0.32270 0.33671 0.34053 0.34403 0.35270 0.35714 0.35970 0.36296 0.37016 0.37171 0.37488 0.37767 0.38207 0.38431 0.39026 0.39661 0.39814 0.40279 0.40410 0.41133 0.41636 0.41974 0.42378 0.43214 0.43584 0.44770 0.45659 0.46556 0.47166 0.48030 0.48515 0.50155 0.50655 0.51517 0.52192 0.52626 0.53506 0.53765 0.55078 0.58389 0.58875 0.59939 0.60547 0.61307 0.62254 0.63730 0.65018 0.66229 0.66666 0.67817 0.70066 0.71310 0.72625 0.74717 0.75633 0.78224 0.78615 0.82033 0.83152 0.85949 0.86821 0.88787 0.89617 0.91496 0.91803 0.93768 0.94023 0.94900 0.95197 0.95808 0.98115 0.99272 0.99561 1.00237 1.01713 1.02175 1.02854 1.04043 1.04360 1.05886 1.06327 1.08607 1.09156 1.10344 1.11408 1.12125 1.13012 1.13665 1.14716 1.16172 1.16716 1.17542 1.18703 1.20435 1.21123 1.21975 1.23690 1.25797 1.26674 1.28318 1.29539 1.30725 1.33005 1.35328 1.37388 1.41128 1.41335 1.43589 1.45454 1.49047 1.51761 1.53240 1.56141 1.76473 1.86542 22.33923 22.47129 22.51124 22.55290 22.55510 22.55753 22.57983 22.60183 22.61204 22.63187 22.64551 22.67023 22.67337 22.68110 22.69811 22.70316 22.71409 22.73432 22.78546 31.52657 41.54818 41.61352 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.325219 -0.463198 -0.106359 0.498840 -0.507638 -0.494967 -0.430629 -0.442430 -0.071606 -0.699951 -0.395322 0.511048 -0.227296 -0.461357 -0.406889 -0.397608 -0.336885 -0.243459 -0.246978 -0.243937 -0.621277 -0.614989 0.203490 0.222741 0.190218 0.233586 0.196557 0.204769 0.245693 0.196325 0.204836 0.231728 0.211867 0.191224 0.220816 0.213436 0.182136 0.328451 0.217180 0.197207 0.231218 0.233569 0.186310 0.223371 0.224023 0.223854 0.227907 0.226813 0.188214 0.221923 0.240219 0.189488 0.218940 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 O O N C C C C C C C C C C C C C C C C C C C -0.325219 -0.134747 -0.106359 0.498840 -0.081408 -0.071163 -0.029303 -0.000412 0.133230 -0.256356 0.016718 0.511048 0.168277 -0.046970 -0.175672 -0.164039 0.072795 -0.019436 -0.023123 -0.016030 0.015673 0.033657 0.00000 -1.60485690e-01 -9.14370107e-01 -2.76404507e-01 2.69610867e+02 9.28864607e+00 1.84173576e+02 5.27726729e+00 -9.40594981e+00 1.94431820e+02 -14.0342 0.0005 0.0007 0.0009 7.1360 10.2180 19.5072 26.7385 37.5288 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1961 25.4489 37.4132 46.6995 53.2353 76.3813 77.7236 93.1440 112.3434 140.4726 149.7021 165.3858 193.1500 203.7078 219.5836 226.9179 234.0325 251.1594 292.5845 303.3090 311.9329 318.3230 330.0235 350.3776 365.3943 372.4710 404.1944 408.1377 412.0373 424.7542 447.9825 476.4013 490.9253 527.7911 540.7721 584.3833 618.9640 619.9174 683.3182 705.9335 738.1963 748.1341 765.4297 810.8649 827.5329 837.2496 847.7596 854.6890 860.4065 882.4119 891.2561 902.4741 920.6803 938.9658 957.0575 975.5539 985.8320 990.5968 992.6119 998.0100 1017.2959 1028.9468 1032.7882 1037.1593 1044.7394 1050.0583 1050.4687 1068.3080 1074.8943 1083.6300 1095.2238 1108.7193 1125.6286 1134.5245 1148.0155 1165.4000 1171.7383 1181.8762 1190.1582 1202.8681 1203.8820 1209.0790 1218.6886 1241.0951 1253.0196 1257.3285 1267.0413 1268.6686 1290.4894 1296.0194 1308.6739 1312.7500 1328.5932 1331.6843 1340.9607 1350.9606 1354.6900 1361.3816 1367.5614 1376.3680 1382.4584 1382.9688 1405.2344 1413.8336 1436.0754 1439.4892 1448.9599 1454.1101 1460.2509 1462.1566 1465.3805 1465.6039 1472.4418 1473.9593 1474.9635 1476.5453 1478.3869 1481.2688 1484.7681 1486.1944 1590.5304 1612.7464 2836.4383 2845.4244 2863.6343 2950.5085 2960.7498 2970.8176 2971.7080 2973.2389 2982.7659 2983.6867 2992.2911 2994.2608 3013.3893 3017.1037 3018.2908 3026.1508 3026.6448 3031.3081 3034.6271 3043.3000 3046.4291 3053.0891 3054.7089 3077.0032 3083.1843 3116.7932 3118.2373 3133.0661 3143.0537 3161.6862 3548.0601 3.4903 3.8243 3.4020 3.5535 4.7180 3.8939 3.7944 3.6889 2.7877 2.9358 2.4960 2.3309 2.3087 4.1273 3.1317 1.2140 1.2801 2.8917 2.9689 1.6544 2.1875 1.7382 2.7001 2.2218 2.3637 2.4578 2.4276 2.6293 2.0546 2.1042 2.5581 3.4349 3.0882 2.5757 2.7736 3.7615 5.5124 3.6688 2.8099 1.8066 1.8658 2.2172 1.9727 2.8537 2.4721 1.8939 2.1540 1.2523 2.0896 2.3408 2.3607 2.4142 1.5524 1.9865 2.6608 1.3876 3.3091 6.2653 1.3098 2.1380 2.1577 2.1817 1.5641 2.6843 2.0384 1.9038 2.3022 1.7744 1.7185 1.2808 1.6759 2.3095 1.7376 1.4653 1.6234 1.6371 1.0564 1.4240 1.1317 1.4011 1.3332 1.3935 2.1412 1.3805 1.2843 1.8260 1.9188 1.3489 1.2710 1.3821 1.2381 1.4206 1.2749 1.2745 1.4029 1.4276 1.4339 1.4394 1.3790 1.4247 2.8279 1.8353 1.5667 1.1416 1.1588 2.1219 1.0746 1.0937 1.0712 1.0817 1.0864 1.0848 1.0759 1.0975 1.0868 1.0862 1.0843 1.2429 1.6850 1.0595 5.9641 6.1386 1.0702 1.0573 1.0577 1.0574 1.0610 1.0787 1.0596 1.0617 1.0674 1.0587 1.0628 1.0618 1.0991 1.1006 1.0730 1.0753 1.0977 1.0991 1.0892 1.1014 1.1016 1.0978 1.1009 1.1008 1.1003 1.0849 1.0876 1.0914 1.0961 1.1015 1.0658 0.0006 0.0015 0.0028 0.0046 0.0079 0.0134 0.0135 0.0189 0.0207 0.0341 0.0330 0.0376 0.0507 0.1009 0.0890 0.0368 0.0413 0.1075 0.1497 0.0897 0.1254 0.1038 0.1733 0.1607 0.1859 0.2009 0.2337 0.2581 0.2055 0.2237 0.3025 0.4593 0.4385 0.4227 0.4779 0.7568 1.2443 0.8307 0.7730 0.5304 0.5990 0.7312 0.6810 1.1055 0.9974 0.7822 0.9121 0.5390 0.9114 1.0739 1.1048 1.1585 0.7753 1.0319 1.4359 0.7781 1.8948 3.6223 0.7603 1.2547 1.3156 1.3609 0.9830 1.7013 1.3109 1.2368 1.4968 1.1932 1.1699 0.8861 1.1844 1.6726 1.2971 1.1112 1.2606 1.3100 0.8546 1.1719 0.9445 1.1944 1.1385 1.2002 1.8737 1.2529 1.1880 1.7008 1.8150 1.2791 1.2471 1.3677 1.2493 1.4424 1.3259 1.3316 1.4864 1.5351 1.5504 1.5718 1.5195 1.5902 3.1843 2.0681 1.8228 1.3445 1.4080 2.5906 1.3293 1.3625 1.3458 1.3626 1.3745 1.3729 1.3744 1.4049 1.3931 1.3952 1.3962 1.6068 2.1886 1.3788 8.8896 9.4070 5.0728 5.0436 5.1104 5.4235 5.4797 5.6093 5.5131 5.5298 5.5955 5.5529 5.6067 5.6087 5.8804 5.9031 5.7591 5.8017 5.9245 5.9505 5.9099 6.0101 6.0238 6.0292 6.0524 6.1407 6.1624 6.2093 6.2309 6.3121 6.3795 6.4874 7.9054 0.0957 0.1448 0.3241 0.3873 0.6322 0.0408 0.1537 0.3391 1.1829 0.8278 0.8962 0.6148 1.7324 6.6545 1.0617 0.4421 0.4886 2.0652 1.0168 50.2655 6.7135 82.6969 20.6537 8.2976 1.7173 5.6737 3.4174 1.0066 0.6132 2.9312 1.7761 5.8310 6.3723 1.0060 11.1077 1.2962 1.1748 6.9024 12.0228 49.1748 12.3319 18.6243 29.2685 2.7082 1.9042 3.4972 19.8310 0.4556 1.2475 13.8299 0.9715 1.0487 1.5722 3.8884 116.9282 0.8930 73.8695 0.1997 0.0582 39.0374 40.1677 12.4103 12.0579 10.1970 30.4458 11.2734 11.9111 28.5906 6.1711 3.6276 10.7719 22.8072 23.5538 6.5355 9.2579 10.2249 0.2680 3.7518 1.5633 0.9293 13.4156 4.9737 2.5575 2.1704 26.3304 3.3523 10.1184 14.3028 13.5491 0.3474 0.6164 15.1652 4.1386 6.8046 2.8846 4.4255 0.8154 2.6718 7.1754 3.5520 2.8963 5.6219 7.6259 1.8967 6.9230 8.2498 5.8111 0.8160 14.5203 3.8867 14.8814 17.4285 2.7116 8.9995 23.9941 10.5152 6.0263 33.5319 9.4935 11.8510 1.4710 14.0825 60.4486 88.2361 303.2285 26.1493 36.2801 22.1912 21.9767 53.9377 34.9902 46.4671 39.2648 37.7047 19.4559 53.9436 30.4814 34.8494 21.7679 30.4217 14.4465 18.2907 41.4858 58.3254 63.2978 34.3628 42.7776 10.9075 2.3684 15.9722 45.3051 24.4729 4.1269 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.04 0.01 -0.07 -0.08 0.06 0.05 0.15 -0.06 0.00 -0.03 0.01 -0.02 -0.01 0.02 0.00 -0.05 0.01 -0.04 -0.02 0.04 -0.01 -0.07 0.03 -0.04 -0.06 0.04 0.01 -0.01 -0.01 -0.03 -0.07 0.04 0.01 0.00 -0.01 0.00 -0.03 0.03 0.01 -0.05 0.01 -0.01 0.03 -0.01 0.02 -0.01 -0.02 0.02 -0.01 -0.07 -0.01 0.04 -0.01 0.02 0.00 -0.02 0.00 0.03 -0.02 0.15 0.15 0.13 -0.03 0.15 -0.21 -0.02 0.00 0.02 -0.02 -0.01 0.02 0.02 -0.05 0.00 0.00 -0.03 0.01 -0.03 -0.01 0.04 -0.05 -0.01 0.06 0.00 -0.08 0.03 0.00 -0.08 0.03 -0.02 -0.08 0.04 0.00 0.00 -0.01 0.02 -0.02 -0.02 -0.04 -0.05 0.04 -0.04 -0.08 0.05 -0.01 0.00 0.02 0.00 -0.03 0.06 -0.07 -0.07 0.06 0.03 -0.12 0.01 -0.01 -0.04 0.07 -0.02 0.04 0.00 0.03 -0.03 -0.03 0.00 -0.09 -0.03 0.00 -0.03 -0.19 -0.02 0.06 -0.01 0.02 -0.01 -0.03 0.00 0.03 -0.02 0.21 0.17 0.25 0.15 -0.01 0.17 0.16 0.29 0.13 -0.10 0.16 -0.34 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