Gaussian 09 GINC-KIMIK2029 CBGUSER 000145696 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 316.2222999999998 0 1 AuxInfo=1/0/N:18,25,24,16,14,12,10,8,6,5,7,9,11,13,15,23,17,22,21,20,19,4,2,3,1/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:59OO1OO1CCCCCCCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s2s17;s3s20;s4s19;s21s22;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28953.inp" -scrdir="/scratch/" chk=000145696.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000145696 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 21 22 23 24 24 24 25 25 25 19 24 20 21 25 22 6 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 42 43 16 44 45 17 46 47 18 48 49 19 20 50 51 52 22 21 23 23 53 54 55 56 57 58 59 1.3813 1.4137 1.2279 1.3796 1.4142 1.2269 1.5314 1.5311 1.0971 1.0972 1.5303 1.0971 1.0972 1.5308 1.0964 1.0964 1.5305 1.0967 1.0966 1.5319 1.0969 1.0971 1.5306 1.0968 1.0969 1.5323 1.0974 1.0976 1.5304 1.0966 1.0967 1.5291 1.0977 1.0974 1.5301 1.0971 1.0971 1.4924 1.0971 1.0954 1.5207 1.0966 1.0966 1.3418 1.4919 1.0946 1.0945 1.0944 1.4838 1.4824 1.3337 1.4739 1.0848 1.0942 1.095 1.0957 1.0943 1.0957 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 19 21 6 6 6 7 7 26 5 5 5 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 10 10 10 14 14 40 11 11 11 15 15 42 12 12 12 16 16 44 13 13 13 17 17 46 14 14 14 18 18 48 15 15 19 16 16 16 50 50 51 1 1 17 2 2 17 3 3 20 4 4 19 21 21 22 1 1 1 54 54 55 3 3 3 57 57 58 1 3 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 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 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 16 44 45 44 45 45 17 46 47 46 47 47 18 48 49 48 49 49 19 20 20 50 51 52 51 52 52 17 22 22 17 21 21 20 23 23 19 23 23 22 53 53 54 55 56 55 56 56 57 58 59 58 59 59 110.7257 110.7933 113.4025 109.0235 108.9463 109.2909 109.1985 106.765 113.4057 109.004 108.969 109.3126 109.1776 106.7573 111.0936 109.5488 109.6572 109.6074 109.621 107.2311 111.1987 109.5769 109.4069 109.6579 109.7179 107.1953 113.4675 109.5196 109.151 108.9325 108.7967 106.7533 111.3503 109.6464 109.4688 109.4608 109.6593 107.1611 115.8388 108.7127 108.4043 108.771 108.3878 106.3183 111.2045 109.7586 109.6039 109.5584 109.4295 107.1984 113.395 108.6174 108.647 109.52 109.8876 106.536 113.368 109.3001 109.2058 109.0876 108.9228 106.7427 111.7201 109.9777 108.4587 110.6572 111.1698 104.6023 113.5744 109.2998 109.315 108.867 108.7383 106.8256 123.8786 115.8233 120.2981 110.8663 110.8832 110.3554 108.2941 108.1746 108.1699 121.4275 117.1513 121.4211 121.5539 120.4928 117.9533 118.3401 120.6072 121.0527 121.5255 120.6812 117.7933 121.4814 121.2899 117.2286 108.0861 112.6943 110.7954 107.8301 107.7368 109.5217 108.1498 111.4638 111.3144 107.8807 107.8542 110.0287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 19 19 19 25 25 21 21 21 7 7 7 26 26 26 27 27 27 6 6 6 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 11 11 11 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 13 13 46 46 47 47 14 14 14 48 48 48 49 49 49 15 15 20 20 15 15 19 19 1 1 17 17 2 2 17 17 3 3 20 20 4 4 19 19 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 24 24 24 21 21 25 25 25 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 17 22 54 55 56 20 23 57 58 59 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 16 44 45 16 44 45 16 44 45 17 46 47 17 46 47 17 46 47 18 48 49 18 48 49 18 48 49 19 20 19 20 19 20 50 51 52 50 51 52 50 51 52 1 22 1 22 2 21 2 21 4 23 4 23 3 23 3 23 22 53 22 53 21 53 21 53 -89.9894 89.9797 174.314 55.2545 -67.8567 -90.0519 89.9981 178.6219 60.1922 -63.0681 -178.9912 58.988 -57.1688 59.0037 -63.0171 -179.1739 -57.1605 -179.1813 64.6619 179.5004 58.2592 -59.1689 -58.6436 -179.8847 62.6871 57.8106 -63.4306 179.1412 179.5023 58.1105 -59.1446 -58.649 179.9593 62.7041 57.7963 -63.5954 179.1494 -179.1497 58.9 -57.6421 -57.9429 -179.8932 63.5646 59.4985 -62.4518 -178.9939 178.4527 57.1628 -60.1274 -60.2029 178.5071 61.217 57.2817 -64.0083 178.7015 176.4494 -60.7637 54.4094 -61.2741 61.5128 176.6859 54.7439 177.5308 -67.2961 178.6491 -59.9582 57.5222 -59.9527 61.44 178.9204 57.3403 178.733 -63.7866 -177.4263 -55.4267 60.0822 59.8175 -178.1829 -62.674 -55.3775 66.622 -177.8691 -178.7321 59.3464 -57.0904 59.7583 -62.1632 -178.6 -57.5031 -179.4246 64.1387 179.6074 -57.1036 56.734 58.1121 -178.5989 -64.7613 -58.5912 64.6979 178.5354 178.8987 -59.3231 57.2748 -59.0613 62.717 179.3148 57.0987 178.877 -64.5252 -92.0179 87.9719 145.0791 -34.9312 29.2979 -150.7124 60.1233 -60.2068 179.9558 -61.8956 177.7744 57.9369 -177.9319 61.738 -58.0994 -0.0485 179.9837 179.9622 -0.0056 0.0203 -179.9197 -179.9896 0.0704 0.0096 179.9722 179.9788 -0.0586 0.0378 179.9875 179.9785 -0.0718 179.9561 0.0651 0.0075 -179.8835 -179.9793 -0.084 0.0578 179.953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 327 354 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 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 118968 LenC2= 15289 LenP2D= 46207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.94D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00179 0.00346 0.00349 0.00353 0.00358 0.00362 0.00363 0.00364 0.00368 0.00368 0.00378 0.00413 0.00492 0.00858 0.00981 0.01139 0.01500 0.01563 0.01883 0.01994 0.02063 0.02265 0.02379 0.03445 0.03446 0.03448 0.03449 0.03451 0.03453 0.03455 0.03464 0.03507 0.03536 0.03594 0.04265 0.04310 0.04486 0.04773 0.04803 0.04804 0.04805 0.04807 0.04808 0.04809 0.04812 0.04833 0.04853 0.04867 0.05361 0.05538 0.05616 0.08209 0.08409 0.08446 0.08448 0.08460 0.08465 0.08466 0.08469 0.08470 0.08472 0.08478 0.09348 0.10221 0.10246 0.10550 0.10927 0.12148 0.12262 0.12278 0.12286 0.12296 0.12300 0.12301 0.12302 0.12304 0.12305 0.12314 0.12753 0.14226 0.15977 0.15994 0.16000 0.16014 0.16030 0.16041 0.16272 0.16650 0.17143 0.20773 0.21892 0.21900 0.21906 0.21909 0.21910 0.21910 0.21914 0.21935 0.22001 0.22165 0.22263 0.22648 0.24290 0.24493 0.24917 0.25002 0.25009 0.25437 0.25887 0.29029 0.29213 0.29268 0.29308 0.29330 0.29359 0.29375 0.29387 0.29395 0.29420 0.29810 0.30522 0.32033 0.32529 0.33164 0.33243 0.33754 0.33926 0.33948 0.33971 0.33975 0.33995 0.33999 0.34001 0.34003 0.34005 0.34007 0.34014 0.34022 0.34032 0.34036 0.34045 0.34053 0.34057 0.34060 0.34062 0.34066 0.34081 0.34086 0.34126 0.34165 0.34229 0.34265 0.34290 0.34307 0.34323 0.34358 0.34539 0.34711 0.35342 0.37117 0.39842 0.41848 0.43282 0.47099 0.54831 0.59799 0.64039 0.68532 0.88163 0.92240 RFO step: Lambda=-2.06928073D-08. 1 2 0.00136296 0.00000069 0.00000040 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 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 2.60767 2.80346 2.41926 2.59847 2.80402 2.41914 2.92028 2.92010 2.09813 2.09833 2.92016 2.09821 2.09831 2.92049 2.09832 2.09805 2.92033 2.09834 2.09822 2.91998 2.09773 2.09811 2.92035 2.09826 2.09828 2.91816 2.09759 2.09830 2.92043 2.09833 2.09841 2.94002 2.09359 2.09401 2.92115 2.09834 2.09833 2.86006 2.08779 2.08894 2.91800 2.09637 2.09643 2.62602 2.77575 2.09105 2.09106 2.08952 2.86516 2.87257 2.60475 2.74812 2.06574 2.08046 2.08085 2.07991 2.07985 2.08052 2.08038 2.17027 2.17275 1.97841 1.90715 1.90637 1.90747 1.90678 1.85351 1.97936 1.90680 1.90632 1.90713 1.90665 1.85335 1.97891 1.90649 1.90749 1.90612 1.90703 1.85361 1.97869 1.90689 1.90726 1.90651 1.90693 1.85337 1.97690 1.90750 1.90621 1.90797 1.90693 1.85432 1.97921 1.90674 1.90658 1.90700 1.90683 1.85326 1.97414 1.90890 1.90691 1.90802 1.90614 1.85601 1.97919 1.90707 1.90695 1.90666 1.90645 1.85331 1.95894 1.91247 1.91260 1.90473 1.90349 1.86942 1.97849 1.90799 1.90802 1.90594 1.90592 1.85331 1.96424 1.89755 1.89664 1.89835 1.90907 1.89693 1.97298 1.90490 1.90495 1.91179 1.91159 1.85382 2.12636 2.05816 2.09843 1.93695 1.93684 1.94711 1.87761 1.88125 1.88128 2.02649 2.13409 2.12254 2.12010 2.09972 2.06337 2.14656 2.03545 2.10117 2.11631 2.11937 2.04750 2.13331 2.10504 2.04483 1.80115 1.93762 1.93535 1.94236 1.94435 1.90203 1.80041 1.93645 1.93610 1.94317 1.94315 1.90345 -3.07543 0.07848 3.09136 1.00893 -1.10815 -0.00014 -3.14143 3.13537 1.05297 -1.06562 -3.13777 1.01351 -1.00683 1.01347 -1.11844 -3.13878 -1.00728 -3.13919 1.12366 3.13505 1.00497 -1.01616 -1.01636 3.13674 1.11561 1.00479 -1.12529 3.13676 3.13809 1.00737 -1.01356 -1.01337 3.13910 1.11816 1.00733 -1.12339 3.13886 -3.13427 1.01709 -1.00474 -1.00399 -3.13581 1.12555 1.01668 -1.11515 -3.13697 -3.14022 1.01137 -1.00896 -1.00929 -3.14088 1.12197 1.01126 -1.12034 -3.14067 3.12932 -1.02285 1.00216 -1.02230 1.10871 3.13372 1.00018 3.13119 -1.12698 3.14014 -1.01167 1.00912 -1.01160 1.11978 3.14057 1.00902 3.14040 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0.00029 0.00026 0.00013 0.00012 0.00009 0.00009 0.00008 0.00005 0.00012 0.00011 0.00008 0.00022 0.00023 0.00021 0.00024 0.00025 0.00023 0.00024 0.00025 0.00023 0.00000 0.00000 0.00002 0.00002 0.00002 0.00004 0.00003 0.00003 0.00005 0.00045 0.00038 0.00047 0.00044 0.00037 0.00046 0.00044 0.00037 0.00045 0.00006 0.00006 0.00003 0.00007 0.00007 0.00004 0.00003 0.00003 0.00001 0.00012 0.00012 0.00012 0.00014 0.00013 0.00013 0.00014 0.00014 0.00014 0.00002 0.00001 0.00002 0.00003 0.00002 0.00004 0.00004 0.00002 0.00004 -0.00178 -0.00213 -0.00169 -0.00204 -0.00181 -0.00216 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00028 0.00015 0.00065 0.00051 -0.00003 0.00005 -0.00038 -0.00030 -0.00083 -0.00074 -0.00069 -0.00059 0.00037 0.00027 0.00029 0.00019 -0.00039 -0.00002 -0.00030 0.00008 0.00058 0.00021 0.00048 0.00012 -0.00003 -0.00006 0.00002 -0.00002 -0.00011 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 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-0.00040 -0.00045 -0.00040 0.00017 0.00017 0.00017 0.00017 0.00018 0.00017 0.00017 0.00017 0.00017 0.00017 0.00018 0.00017 0.00016 0.00018 0.00017 0.00017 0.00019 0.00018 0.00010 0.00011 0.00008 0.00009 0.00010 0.00008 0.00010 0.00011 0.00008 0.00032 0.00031 0.00030 0.00029 0.00028 0.00028 0.00031 0.00030 0.00029 0.00004 0.00007 0.00004 0.00003 0.00006 0.00003 0.00006 0.00008 0.00006 0.00020 0.00023 0.00020 0.00020 0.00023 0.00021 0.00021 0.00024 0.00022 0.00005 0.00004 0.00006 0.00003 0.00002 0.00004 0.00005 0.00004 0.00006 0.00046 0.00042 0.00048 0.00041 0.00037 0.00044 0.00043 0.00039 0.00046 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00004 0.00008 0.00005 0.00006 0.00009 0.00006 0.00005 0.00009 0.00006 0.00003 0.00004 0.00004 0.00003 0.00003 0.00004 0.00003 0.00003 0.00004 -0.00185 -0.00232 -0.00181 -0.00228 -0.00187 -0.00233 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00004 0.00002 0.00003 0.00052 0.00032 0.00100 0.00080 -0.00023 -0.00003 -0.00069 -0.00049 -0.00130 -0.00112 -0.00109 -0.00090 0.00038 0.00051 0.00018 0.00032 -0.00034 0.00023 -0.00046 0.00010 0.00092 0.00037 0.00073 0.00018 2.60763 2.80340 2.41928 2.59838 2.80389 2.41914 2.92028 2.92011 2.09813 2.09832 2.92017 2.09821 2.09831 2.92049 2.09832 2.09804 2.92033 2.09833 2.09821 2.91998 2.09772 2.09811 2.92038 2.09825 2.09827 2.91812 2.09759 2.09830 2.92043 2.09832 2.09840 2.94005 2.09360 2.09400 2.92116 2.09834 2.09832 2.86001 2.08780 2.08892 2.91799 2.09637 2.09642 2.62603 2.77572 2.09105 2.09106 2.08952 2.86516 2.87250 2.60479 2.74808 2.06574 2.08045 2.08088 2.07988 2.07985 2.08051 2.08040 2.17028 2.17279 1.97841 1.90714 1.90637 1.90747 1.90677 1.85352 1.97938 1.90679 1.90632 1.90713 1.90664 1.85336 1.97890 1.90648 1.90751 1.90612 1.90702 1.85363 1.97867 1.90689 1.90726 1.90651 1.90693 1.85339 1.97688 1.90751 1.90621 1.90799 1.90692 1.85432 1.97921 1.90673 1.90658 1.90699 1.90683 1.85328 1.97417 1.90892 1.90687 1.90801 1.90614 1.85600 1.97916 1.90707 1.90694 1.90666 1.90645 1.85334 1.95894 1.91248 1.91262 1.90469 1.90345 1.86946 1.97850 1.90799 1.90801 1.90592 1.90592 1.85332 1.96421 1.89749 1.89665 1.89843 1.90908 1.89694 1.97299 1.90491 1.90495 1.91178 1.91157 1.85382 2.12642 2.05807 2.09846 1.93696 1.93685 1.94710 1.87761 1.88124 1.88127 2.02652 2.13411 2.12249 2.12008 2.09972 2.06339 2.14658 2.03547 2.10113 2.11629 2.11938 2.04751 2.13334 2.10499 2.04485 1.80117 1.93760 1.93544 1.94230 1.94442 1.90195 1.80043 1.93654 1.93611 1.94316 1.94313 1.90335 -3.07494 0.07918 3.09128 1.00892 -1.10810 0.00065 -3.14077 3.13497 1.05252 -1.06602 -3.13760 1.01368 -1.00666 1.01364 -1.11827 -3.13860 -1.00711 -3.13902 1.12383 3.13522 1.00516 -1.01599 -1.01620 3.13692 1.11578 1.00496 -1.12510 3.13694 3.13819 1.00748 -1.01348 -1.01327 3.13920 1.11824 1.00743 -1.12328 3.13894 -3.13395 1.01740 -1.00443 -1.00369 -3.13553 1.12582 1.01699 -1.11485 -3.13668 -3.14018 1.01144 -1.00892 -1.00925 -3.14082 1.12201 1.01131 -1.12026 -3.14061 3.12952 -1.02263 1.00236 -1.02210 1.10894 3.13393 1.00040 3.13144 -1.12676 3.14019 -1.01162 1.00919 -1.01156 1.11981 3.14062 1.00907 3.14044 -1.12193 -3.13432 -1.01527 1.03128 1.01731 3.13637 -1.10027 -1.00676 1.11230 -3.12434 -3.14149 1.01106 -1.01084 1.01010 -1.12053 3.14076 -1.01021 -3.14085 1.12044 3.12113 -1.05781 1.00404 0.99761 3.10186 -1.11947 -1.03923 1.06502 3.12687 3.14118 -1.00983 1.00925 -1.01022 1.12195 3.14103 1.00936 3.14153 -1.12257 -1.48198 1.63652 2.69750 -0.46719 0.62800 -2.53669 1.04397 -1.04283 -3.14100 -1.08434 3.11204 1.01387 -3.11100 1.08539 -1.01279 -0.00355 3.12561 -3.12151 0.00764 0.01193 -3.13039 3.13080 -0.01151 -0.01044 3.12866 -3.13883 0.00028 0.00723 -3.13455 -3.13365 0.00776 3.14151 -0.00333 0.00009 3.13843 3.13493 -0.00353 -0.00417 3.14056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000005 0.006911 0.001363 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.253177e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 21 22 23 24 24 24 25 25 25 19 24 20 21 25 22 6 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 42 43 16 44 45 17 46 47 18 48 49 19 20 50 51 52 22 21 23 23 53 54 55 56 57 58 59 1.3799 1.4835 1.2802 1.3751 1.4838 1.2802 1.5453 1.5453 1.1103 1.1104 1.5453 1.1103 1.1104 1.5455 1.1104 1.1102 1.5454 1.1104 1.1103 1.5452 1.1101 1.1103 1.5454 1.1104 1.1104 1.5442 1.11 1.1104 1.5454 1.1104 1.1104 1.5558 1.1079 1.1081 1.5458 1.1104 1.1104 1.5135 1.1048 1.1054 1.5441 1.1094 1.1094 1.3896 1.4689 1.1065 1.1065 1.1057 1.5162 1.5201 1.3784 1.4542 1.0931 1.1009 1.1011 1.1006 1.1006 1.101 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 19 21 6 6 6 7 7 26 5 5 5 8 8 28 5 5 5 9 9 30 6 6 6 10 10 32 7 7 7 11 11 34 8 8 8 12 12 36 9 9 9 13 13 38 10 10 10 14 14 40 11 11 11 15 15 42 12 12 12 16 16 44 13 13 13 17 17 46 14 14 14 18 18 48 15 15 19 16 16 16 50 50 51 1 1 17 2 2 17 3 3 20 4 4 19 21 21 22 1 1 1 54 54 55 3 3 3 57 57 58 1 3 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 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 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 13 38 39 38 39 39 14 40 41 40 41 41 15 42 43 42 43 43 16 44 45 44 45 45 17 46 47 46 47 47 18 48 49 48 49 49 19 20 20 50 51 52 51 52 52 17 22 22 17 21 21 20 23 23 19 23 23 22 53 53 54 55 56 55 56 56 57 58 59 58 59 59 124.3475 124.4896 113.3543 109.2714 109.2272 109.2902 109.2502 106.1982 113.4092 109.2517 109.2242 109.2703 109.2428 106.1892 113.3831 109.2339 109.2914 109.2129 109.2646 106.2043 113.3707 109.2568 109.2777 109.2351 109.2591 106.1904 113.2679 109.2919 109.2178 109.3189 109.2588 106.2447 113.4005 109.2479 109.2388 109.2632 109.2533 106.1838 113.1098 109.372 109.2578 109.3215 109.2137 106.3413 113.399 109.2669 109.2601 109.2435 109.2313 106.1871 112.2391 109.5765 109.5837 109.133 109.0618 107.11 113.3592 109.3196 109.3212 109.2021 109.2014 106.1867 112.5428 108.7213 108.6697 108.7674 109.3817 108.6863 113.0433 109.1429 109.1455 109.5376 109.5258 106.2158 121.8317 117.9241 120.2314 110.979 110.9725 111.5612 107.5792 107.7876 107.7892 116.1095 122.2742 121.6124 121.4729 120.3049 118.2221 122.9887 116.6229 120.3884 121.2558 121.4312 117.3129 122.2299 120.6097 117.1601 103.1985 111.0173 110.8876 111.2889 111.4028 108.9784 103.1557 110.9506 110.9303 111.3353 111.3342 109.0595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 19 19 19 25 25 21 21 21 7 7 7 26 26 26 27 27 27 6 6 6 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 7 7 7 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 9 38 38 38 39 39 39 10 10 10 40 40 40 41 41 41 11 11 11 42 42 42 43 43 43 12 12 12 44 44 44 45 45 45 13 13 46 46 47 47 14 14 14 48 48 48 49 49 49 15 15 20 20 15 15 19 19 1 1 17 17 2 2 17 17 3 3 20 20 4 4 19 1 1 1 1 1 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 19 19 24 24 24 21 21 25 25 25 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 17 22 54 55 56 20 23 57 58 59 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 13 38 39 13 38 39 13 38 39 14 40 41 14 40 41 14 40 41 15 42 43 15 42 43 15 42 43 16 44 45 16 44 45 16 44 45 17 46 47 17 46 47 17 46 47 18 48 49 18 48 49 18 48 49 19 20 19 20 19 20 50 51 52 50 51 52 50 51 52 1 22 1 22 2 21 2 21 4 23 4 23 3 23 3 23 22 53 22 53 21 53 21 -176.2094 4.4969 177.1221 57.8076 -63.4922 -0.0082 -179.9906 179.6432 60.3308 -61.0556 -179.7808 58.0697 -57.6871 58.0674 -64.082 -179.8388 -57.7127 -179.8622 64.381 179.6253 57.5807 -58.2216 -58.2334 179.722 63.9197 57.5701 -64.4746 179.7231 179.7994 57.7179 -58.073 -58.0616 179.857 64.0661 57.7159 -64.3655 179.8436 -179.5806 58.2749 -57.5672 -57.5243 -179.6688 64.4892 58.2514 -63.8931 -179.7351 -179.9213 57.9472 -57.8091 -57.8278 -179.9593 64.2844 57.9407 -64.1908 -179.9471 179.2969 -58.6052 57.4197 -58.5736 63.5243 179.5491 57.3063 179.4042 -64.571 179.9169 -57.9642 57.8186 -57.9602 64.1588 179.9415 57.8128 179.9317 -64.2855 -179.6098 -58.1944 59.0603 58.2641 179.6795 -63.0659 -57.7078 63.7076 -179.0378 -179.9945 57.9285 -57.9173 57.8735 -64.2035 179.9507 -57.8803 -179.9572 64.197 178.8249 -60.6127 57.5245 57.1557 177.7181 -64.1447 -59.5463 61.0161 179.1533 179.9746 -57.8612 57.8235 -57.8831 64.2811 179.9659 57.8306 179.9948 -64.3205 -84.8047 93.8982 154.6595 -26.6376 36.0888 -145.2083 59.8127 -59.7512 -179.968 -62.1302 178.3059 58.089 -178.2494 62.1867 -58.0301 -0.2331 179.0658 -178.9066 0.3922 0.6966 -179.3562 179.4211 -0.6316 -0.5236 179.3229 -179.779 0.0676 0.3924 -179.6258 -179.5554 0.4263 180.0145 -0.204 0.0316 179.8131 179.5653 -0.2233 -0.2809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:18,25,24,16,14,12,10,8,6,5,7,9,11,13,15,23,17,22,21,20,19,4,2,3,1/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:59OO1OO1CCCCCCCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s2s17;s3s20;s4s19;s21s22;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5151856 0.0369051 0.0354508 -10.00734 -9.99030 -9.98331 -9.95116 -9.94908 -9.94083 -9.93305 -9.90421 -9.89209 -9.88438 -9.88182 -9.88038 -9.87786 -9.87771 -9.87666 -9.87657 -9.87649 -9.87597 -9.87553 -9.87057 -1.01335 -1.00873 -0.98916 -0.98493 -0.79836 -0.75062 -0.73610 -0.72653 -0.71217 -0.69570 -0.67549 -0.66112 -0.65727 -0.63593 -0.61701 -0.60790 -0.57806 -0.55149 -0.54528 -0.53166 -0.51823 -0.51407 -0.50884 -0.50462 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1.2130 -0.2307 0.2542 1.2606 -166.6338 -151.2555 -156.2025 5.2598 -0.5869 17.0603 -8.6032 6.7751 1.8281 5.2598 -0.5869 17.0603 -158.0917 0.3305 0.1701 -57.6738 -59.8424 -13.8223 -54.1457 -6.6247 0.0730 -101.9875 -38360.2626 -1888.2911 -745.8229 334.8489 -39.2621 67.6817 98.9525 11.1081 -40.6267 -6379.3141 -6301.7424 -489.8073 487.4976 18.3734 52.9445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:18,25,24,16,14,12,10,8,6,5,7,9,11,13,15,23,17,22,21,20,19,4,2,3,1/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:59OO1OO1CCCCCCCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s2s17;s3s20;s4s19;s21s22;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4844831 0.0360010 0.0342340 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= 285 285 287 287 287 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 118968 LenC2= 15103 LenP2D= 45551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.33D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 279 282 283 284 284 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1119.33662076436 -1119.49351409594 -0.156893331581 -1119.83806975096 -0.344555655022 -1118.28388332239 1.554186428574 -1119.80484624906 -1.520962926673 -1119.89822698321 -0.093380734148 -1119.96418454812 -0.065957564908 -1119.96561754931 -0.001433001187 -1119.96582924365 -0.000211694341 -1119.96588589625 -0.000056652606 -1119.96589197165 -0.000006075397 -1119.96598850997 -0.000096538324 -1119.96599070997 -0.000002199999 -1119.96598992972 0.000000780252 -1119.96599128240 -0.000001352681 -1119.96599134412 -0.000000061716 -1119.96599134971 -0.000000005595 -1119.96599134997 -0.000000000256 -1119.96599135007 -0.000000000098 -1119.96599135007 -0.000000000001 -1119.96599135 20 1.116037870157e+03 -6.630970471975e+03 2.384414253666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325856 IEndB= 325856 NGot= 939524096 MDV= 939316323 LenX= 939316323 LenY= 939214758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.77225478e-01 -9.07837455e-02 1.00028696e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015369908 -0.009670439 -0.020982057 0.026402794 -0.043165238 0.029732051 -0.011737123 0.008036540 0.023984241 -0.028074780 0.047131015 -0.031444750 0.002928165 0.001552718 0.004246323 -0.004184428 -0.001250231 -0.004303825 -0.001296004 -0.002933442 -0.006170063 -0.002357155 0.002820093 0.009475092 -0.007559661 0.000923168 0.000999527 -0.000975383 -0.004537223 -0.010849146 -0.000904925 0.002071828 0.005628250 0.003795600 0.003943747 0.008403982 0.010494488 -0.004977511 -0.008477334 0.003133085 -0.001703921 -0.004942135 0.003533597 0.006959324 0.009514820 -0.002348857 -0.000497539 -0.000652337 0.010663837 -0.021957254 0.018290299 0.003075498 -0.000013927 0.000406281 -0.007993527 0.003278960 -0.012071409 -0.013123894 0.032664468 -0.020894072 0.000978446 -0.006512149 0.008306202 0.013816295 -0.033897969 0.019513931 -0.010219220 0.019605064 -0.011290519 -0.007792382 0.032090424 0.017638723 0.004801833 -0.030039326 -0.018716031 -0.000907189 -0.007502630 -0.003087977 -0.001025023 0.003827338 -0.007144116 0.001141078 -0.003917697 0.007107295 0.000790773 0.007557030 0.003216988 0.000393821 0.007646126 0.003195000 0.000599428 -0.003770678 0.007377421 -0.000360702 0.003779953 -0.007013113 0.000025786 -0.007475138 -0.003188573 0.000495470 -0.007639272 -0.003318180 0.000379590 0.003802523 -0.007491458 0.000294323 -0.003629361 0.006941967 0.000561136 0.007283091 0.002704679 0.000141016 -0.004136059 0.007468068 0.000887427 0.007979283 0.003626601 -0.000644780 -0.007520691 -0.002792776 -0.000769814 0.003540029 -0.007239492 -0.001834859 0.004183931 -0.005538500 -0.002287724 -0.006747287 -0.001882998 0.000432011 -0.003671131 0.007400711 -0.000058437 0.007775498 0.003040721 -0.000885313 -0.008035031 0.001823087 0.000333508 0.008133707 -0.001945681 -0.001223448 -0.007571955 -0.003360527 -0.001963292 0.003121421 -0.007495821 0.001995765 -0.003144300 0.006689747 0.001395041 0.007070518 0.002652530 0.007212405 -0.000804931 -0.002904604 -0.006169197 0.000415851 -0.003548330 0.003306048 0.003921889 -0.002150751 0.000948391 -0.004898269 0.007806956 -0.008170190 0.001386531 0.000989829 -0.002759122 -0.003712332 0.002459651 0.008051796 -0.000914163 -0.001420081 -0.000751930 0.003745022 -0.008324315 0.047131015 0.010657880 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1120.00896312062 -1120.00898754663 -0.000024426002 -1120.00898721128 0.000000335344 -1120.00898761038 -0.000000399102 -1120.00898764259 -0.000000032211 -1120.00898769401 -0.000000051411 -1120.00898770016 -0.000000006153 -1120.00898770058 -0.000000000417 -1120.00898770067 -0.000000000097 -1120.00898770056 0.000000000115 -1120.00898770 10 1.114252772880e+03 -6.563375386245e+03 2.352138154047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325856 IEndB= 325856 NGot= 939524096 MDV= 939316323 LenX= 939316323 LenY= 939214758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 V V V V -18.821963 -18.819549 -18.768762 -18.765968 -10.005323 -10.004485 -10.000595 -9.994128 -9.957197 -9.955838 -9.927331 -9.917565 -9.893560 -9.886802 -9.884053 -9.883338 -9.882431 -9.881820 -9.881513 -9.881353 -9.881302 -9.881253 -9.881211 -9.881159 -9.876078 -0.998399 -0.994662 -0.955464 -0.952033 -0.780868 -0.735431 -0.727006 -0.717626 -0.703699 -0.686430 -0.668307 -0.665154 -0.649922 -0.627076 -0.611837 -0.599568 -0.570413 -0.544172 -0.538987 -0.522255 -0.510776 -0.508894 -0.503423 -0.501908 -0.489762 -0.478811 -0.459788 -0.431089 -0.425888 -0.421947 -0.417905 -0.408898 -0.404824 -0.399578 -0.390103 -0.388265 -0.385510 -0.382059 -0.376029 -0.373633 -0.369820 -0.364479 -0.357411 -0.355504 -0.350629 -0.346021 -0.338852 -0.333692 -0.323668 -0.318967 -0.315214 -0.312029 -0.309080 -0.306128 -0.303100 -0.296380 -0.291745 -0.282856 -0.281705 -0.275816 -0.274483 -0.273623 -0.271395 -0.269159 -0.267291 -0.266954 -0.246713 -0.228454 -0.219643 -0.214904 -0.206764 -0.148840 -0.039929 -0.028046 0.022739 0.024865 0.079568 0.082573 0.086448 0.088240 0.089583 0.090470 0.093800 0.101293 0.112198 0.113100 0.122442 0.124639 0.128465 0.135974 0.141778 0.143964 0.149048 0.150297 0.151802 0.155330 0.157582 0.159963 0.161882 0.168320 0.169748 0.172024 0.172964 0.173562 0.175534 0.181894 0.184003 0.184623 0.188188 0.188780 0.194016 0.195968 0.197164 0.200269 0.203299 0.205571 0.208700 0.214380 0.218834 0.219725 0.224617 0.226636 0.227971 0.230574 0.237566 0.238559 0.241564 0.248817 0.251242 0.258077 0.262280 0.266681 0.267512 0.274867 0.278880 0.282235 0.285642 0.287300 0.298467 0.301985 0.307180 0.309497 0.311264 0.312008 0.312786 0.324296 0.325286 0.328588 0.333411 0.337966 0.345935 0.347515 0.351657 0.355518 0.356678 0.364348 0.370456 0.373958 0.378697 0.385260 0.393045 0.393176 0.397319 0.405481 0.415657 0.422395 0.428412 0.438959 0.440457 0.459944 0.467061 0.470146 0.476712 0.479009 0.484508 0.489544 0.499636 0.504570 0.514153 0.520001 0.520858 0.522703 0.533967 0.540500 0.542257 0.548635 0.558554 0.560045 0.573068 0.578655 0.597466 0.616980 0.628289 0.636119 0.666688 0.728013 0.732842 0.742312 0.747887 0.764816 0.780996 0.792604 0.816809 0.819762 0.829697 0.839575 0.845610 0.849705 0.862956 0.879750 0.888481 0.897254 0.903778 0.924760 0.935685 0.952645 0.964122 0.968156 0.973195 0.975446 0.989525 0.992455 1.002779 1.006690 1.011764 1.016256 1.028700 1.031467 1.051950 1.059653 1.062904 1.073723 1.075762 1.081400 1.087160 1.094640 1.102848 1.113000 1.121558 1.127279 1.140823 1.144807 1.156483 1.164951 1.170406 1.173830 1.179937 1.183008 1.185579 1.188887 1.193821 1.198075 1.223654 1.245459 1.270638 1.277993 1.293083 1.346239 1.356108 1.378265 1.416800 1.481122 1.534427 1.580795 1.673996 1.709579 1.712486 1.816265 22.301414 22.487946 22.496263 22.510618 22.534252 22.538720 22.547711 22.569687 22.593331 22.597579 22.616058 22.637628 22.656125 22.671361 22.684088 22.690968 22.695977 22.696958 22.698403 22.699426 22.753203 41.512945 41.527120 41.533219 41.581194 29.116157 29.116131 29.116863 29.117111 15.954786 15.955549 15.955560 15.954651 15.958360 15.958227 15.952947 15.952092 15.956581 15.958020 15.958935 15.958088 15.958105 15.958189 15.958251 15.958608 15.958813 15.958185 15.957492 15.957407 15.957733 2.528624 2.536743 2.668285 2.672642 1.660307 1.556547 1.355591 1.381544 1.399317 1.442115 1.535142 1.665802 1.542333 1.472213 1.889028 1.451653 1.476733 1.558418 1.737606 1.502183 1.191506 1.202535 1.263998 1.256092 1.442520 1.716605 1.804184 1.235765 0.815325 1.266917 0.878262 1.398219 1.124195 1.293147 1.256274 1.384122 1.118843 1.161710 1.167729 2.110750 1.127432 1.044742 1.413092 1.386386 1.316131 1.389946 1.230423 1.235268 1.406318 1.198530 1.559038 1.694030 1.787198 1.772518 1.706354 1.322884 1.304081 1.141071 1.230209 1.439106 1.232007 1.097851 1.168054 1.037612 1.014002 1.007421 1.589240 2.025942 2.383123 2.397668 1.784348 2.153506 1.685822 2.112730 2.115740 2.125963 1.831127 1.433275 1.254156 0.987964 1.007019 1.116436 0.930523 1.079180 1.092887 1.129399 1.265239 1.258934 1.142657 1.497937 1.370976 1.376200 0.889395 1.359312 1.581375 1.473921 1.561474 1.383360 1.175180 1.273411 1.050750 1.223707 1.214992 1.225191 1.325831 0.858784 1.290657 1.290469 1.324635 1.329161 1.189467 1.152538 1.208168 1.154957 1.164058 1.180720 1.808939 1.602397 1.477262 1.278339 1.378641 1.310157 1.354700 1.478359 1.409629 1.578135 1.539983 1.663230 1.443955 1.495616 1.585203 1.649377 1.379038 1.957887 1.406102 1.262465 1.786533 1.408922 1.733146 1.637221 1.401328 1.189610 1.046065 1.116530 1.040227 1.884826 1.529104 2.021465 1.800949 1.683651 1.546216 2.270776 1.469860 1.732075 1.941563 1.450990 1.785804 1.823768 1.859513 1.559782 1.659264 1.672287 1.709800 2.567934 2.091441 2.302995 2.095211 1.523770 2.226198 1.960227 2.207414 2.072171 2.318093 2.237788 2.146357 2.471220 1.944629 2.643699 2.820435 2.086452 2.004855 2.694655 2.143621 2.012532 2.325144 1.605961 1.551675 2.058060 1.695690 2.248672 1.905833 2.149264 2.114059 2.017859 2.135638 2.334287 2.252814 2.536514 2.592495 2.323863 2.536016 2.544575 2.473758 2.322528 2.724930 3.067115 2.761469 2.741550 2.890174 2.804421 2.576967 2.931019 2.698733 2.877351 3.027226 3.102445 3.112271 2.490987 2.880498 2.872925 2.892118 3.114843 3.032804 2.459783 3.010131 2.982319 3.050321 3.038210 2.545990 2.531567 2.626067 2.630548 2.651983 2.737742 2.586311 2.678831 2.952299 2.706329 2.676087 2.640686 2.669426 2.724344 2.914015 2.574030 2.764352 2.610224 2.568066 2.747734 2.629194 2.654628 2.670608 2.593780 2.623688 2.952789 2.771728 2.839338 2.915774 2.775163 2.845085 2.934257 2.805576 2.887209 2.995794 2.929856 5.120609 5.194155 5.330903 5.448406 57.414627 57.404547 57.406193 57.391361 57.398727 57.417483 57.405117 57.417390 57.415050 57.396961 57.411042 57.405207 57.397500 57.389311 57.385826 57.376997 57.394577 57.372321 57.374491 57.376230 57.389606 105.843792 105.842687 105.844385 105.837251 1.114252772880D+03 PT12846.600S 2017-07-21T15:04:04.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 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 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13222 0.85949 0.93804 0.89767 1.28086 1.01380 1.17630 0.42117 0.16688 0.33348 1.13249 0.85913 0.97911 0.84915 1.21556 1.17427 0.99269 0.34856 0.26689 0.29771 1.13223 0.85950 0.93823 0.89759 1.27339 1.01992 1.17736 0.41768 0.17486 0.34563 1.13250 0.85913 0.97960 0.84968 1.21044 1.18392 0.98536 0.35365 0.29956 0.29820 1.17427 0.81419 0.72486 0.60378 0.86814 0.91701 0.88769 0.04903 0.20831 0.15019 1.17427 0.81418 0.72479 0.60347 0.86850 0.91654 0.88801 0.05020 0.20953 0.15191 1.17426 0.81419 0.72536 0.60342 0.86607 0.91823 0.88961 0.04999 0.21081 0.14865 1.17426 0.81419 0.72507 0.60291 0.86912 0.91699 0.88764 0.05122 0.21388 0.14872 1.17426 0.81419 0.72486 0.60615 0.86463 0.91946 0.88950 0.04845 0.20669 0.14950 1.17427 0.81419 0.72523 0.60235 0.86886 0.91604 0.88800 0.04952 0.20713 0.14869 1.17426 0.81419 0.72464 0.60927 0.86292 0.91982 0.89109 0.03854 0.19412 0.15391 1.17427 0.81419 0.72543 0.60180 0.86906 0.91583 0.88884 0.04684 0.20637 0.14924 1.17426 0.81416 0.72660 0.61195 0.85219 0.93020 0.89098 0.03975 0.21356 0.14729 1.17427 0.81421 0.72632 0.59597 0.86828 0.91544 0.88804 0.03960 0.19191 0.14679 1.17417 0.81414 0.72048 0.68951 0.85577 0.94900 0.90794 0.06101 0.19071 0.17495 1.17426 0.81425 0.72603 0.58805 0.86378 0.91811 0.89240 0.04321 0.19620 0.15396 1.17437 0.81369 0.75619 0.41122 0.89076 0.89758 0.81372 -0.02244 -0.14406 0.06070 1.17422 0.81433 0.72678 0.66916 0.88938 0.92037 0.91292 0.15928 0.22719 0.20738 1.17438 0.81364 0.76525 0.38000 0.87817 0.82531 0.85711 0.11730 0.02164 0.16313 1.17449 0.81361 0.78838 0.37287 0.87341 0.89055 0.76093 0.14176 0.16155 0.15978 1.17442 0.81370 0.77454 0.32191 0.87542 0.83359 0.84226 -0.00665 -0.05238 0.11122 1.17449 0.81372 0.79144 0.32618 0.87667 0.88908 0.76395 0.07502 0.05931 0.13828 1.17434 0.81385 0.75385 0.58279 0.91644 0.90378 0.82274 0.19810 0.12771 0.19435 1.17427 0.81430 0.74665 0.67323 0.96443 0.88533 0.82456 0.20580 0.14893 0.11464 1.17428 0.81431 0.74745 0.67688 0.96378 0.88928 0.81826 0.19369 0.15594 0.11228 0.51953 0.27915 0.51950 0.28078 0.51967 0.27904 0.51963 0.28120 0.51936 0.27988 0.51930 0.27702 0.51953 0.27790 0.51956 0.27833 0.51924 0.27749 0.51904 0.28172 0.51947 0.27925 0.51944 0.27976 0.51896 0.27619 0.51930 0.28697 0.51938 0.28077 0.51932 0.28328 0.51737 0.25824 0.51820 0.25658 0.51917 0.28756 0.51913 0.28954 0.51200 0.23763 0.51693 0.26645 0.51964 0.28115 0.51962 0.28177 0.51567 0.27314 0.51570 0.27321 0.51608 0.26675 0.50944 0.20265 0.51675 0.24050 0.51944 0.26609 0.51653 0.24238 0.51626 0.24087 0.51713 0.24815 0.51848 0.26274 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.219913 -0.115574 -0.236398 -0.152044 -0.397466 -0.401400 -0.400594 -0.403998 -0.397678 -0.394289 -0.382764 -0.391867 -0.400951 -0.360839 -0.537685 -0.370264 0.348255 -0.701007 0.004080 -0.137327 0.311964 0.091863 -0.487928 -0.552129 -0.546140 0.201318 0.199726 0.201296 0.199170 0.200760 0.203679 0.202564 0.202109 0.203277 0.199236 0.201277 0.200796 0.204854 0.193723 0.199846 0.197393 0.224388 0.225224 0.193272 0.191329 0.250369 0.216626 0.199208 0.198617 0.211186 0.211090 0.217171 0.287910 0.242745 0.214468 0.241090 0.242872 0.234722 0.218780 0.00000 -10.00448 -10.00060 -9.99413 -9.95720 -9.95584 -9.92733 -9.91756 -9.89356 -9.88680 -9.88405 -9.88334 -9.88243 -9.88182 -9.88151 -9.88135 -9.88130 -9.88125 -9.88121 -9.88116 -9.87608 -0.99840 -0.99466 -0.95546 -0.95203 -0.78087 -0.73543 -0.72701 -0.71763 -0.70370 -0.68643 -0.66831 -0.66515 -0.64992 -0.62708 -0.61184 -0.59957 -0.57041 -0.54417 -0.53899 -0.52226 -0.51078 -0.50889 -0.50342 -0.50191 -0.48976 -0.47881 -0.45979 -0.43109 -0.42589 -0.42195 -0.41791 -0.40890 -0.40482 -0.39958 -0.39010 -0.38827 -0.38551 -0.38206 -0.37603 -0.37363 -0.36982 -0.36448 -0.35741 -0.35550 -0.35063 -0.34602 -0.33885 -0.33369 -0.32367 -0.31897 -0.31521 -0.31203 -0.30908 -0.30613 -0.30310 -0.29638 -0.29174 -0.28286 -0.28170 -0.27582 -0.27448 -0.27362 -0.27139 -0.26916 -0.26729 -0.26695 -0.24671 -0.22845 -0.21964 -0.21490 -0.20676 -0.14884 -0.03993 -0.02805 0.02274 0.02487 0.07957 0.08257 0.08645 0.08824 0.08958 0.09047 0.09380 0.10129 0.11220 0.11310 0.12244 0.12464 0.12847 0.13597 0.14178 0.14396 0.14905 0.15030 0.15180 0.15533 0.15758 0.15996 0.16188 0.16832 0.16975 0.17202 0.17296 0.17356 0.17553 0.18189 0.18400 0.18462 0.18819 0.18878 0.19402 0.19597 0.19716 0.20027 0.20330 0.20557 0.20870 0.21438 0.21883 0.21973 0.22462 0.22664 0.22797 0.23057 0.23757 0.23856 0.24156 0.24882 0.25124 0.25808 0.26228 0.26668 0.26751 0.27487 0.27888 0.28224 0.28564 0.28730 0.29847 0.30199 0.30718 0.30950 0.31126 0.31201 0.31279 0.32430 0.32529 0.32859 0.33341 0.33797 0.34594 0.34752 0.35166 0.35552 0.35668 0.36435 0.37046 0.37396 0.37870 0.38526 0.39304 0.39318 0.39732 0.40548 0.41566 0.42239 0.42841 0.43896 0.44046 0.45994 0.46706 0.47015 0.47671 0.47901 0.48451 0.48954 0.49964 0.50457 0.51415 0.52000 0.52086 0.52270 0.53397 0.54050 0.54226 0.54863 0.55855 0.56005 0.57307 0.57865 0.59747 0.61698 0.62829 0.63612 0.66669 0.72801 0.73284 0.74231 0.74789 0.76482 0.78100 0.79260 0.81681 0.81976 0.82970 0.83957 0.84561 0.84971 0.86296 0.87975 0.88848 0.89725 0.90378 0.92476 0.93568 0.95265 0.96412 0.96816 0.97320 0.97545 0.98952 0.99245 1.00278 1.00669 1.01176 1.01626 1.02870 1.03147 1.05195 1.05965 1.06290 1.07372 1.07576 1.08140 1.08716 1.09464 1.10285 1.11300 1.12156 1.12728 1.14082 1.14481 1.15648 1.16495 1.17041 1.17383 1.17994 1.18301 1.18558 1.18889 1.19382 1.19808 1.22365 1.24546 1.27064 1.27799 1.29308 1.34624 1.35611 1.37827 1.41680 1.48112 1.53443 1.58080 1.67400 1.70958 1.71249 1.81626 22.30141 22.48795 22.49626 22.51062 22.53425 22.53872 22.54771 22.56969 22.59333 22.59758 22.61606 22.63763 22.65613 22.67136 22.68409 22.69097 22.69598 22.69696 22.69840 22.69943 22.75320 41.51294 41.52712 41.53322 41.58119 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 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 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0.51382 0.29321 0.51367 0.29696 0.51366 0.29728 0.51407 0.27008 0.51397 0.27010 0.51354 0.29883 0.51355 0.29900 0.50949 0.25103 0.51030 0.26634 0.51419 0.29108 0.51418 0.29123 0.51097 0.27936 0.51097 0.27946 0.51144 0.27381 0.50450 0.21470 0.51371 0.26117 0.50982 0.24340 0.50945 0.23922 0.51355 0.25709 0.50970 0.24153 0.50980 0.24166 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.243861 -0.210365 -0.244839 -0.237597 -0.386206 -0.385773 -0.386127 -0.384887 -0.391389 -0.381902 -0.373119 -0.372820 -0.392207 -0.353397 -0.510671 -0.356656 0.315510 -0.696863 0.047935 -0.088248 0.286746 0.108105 -0.491236 -0.494061 -0.492040 0.194369 0.192829 0.193861 0.192785 0.192812 0.195216 0.192477 0.193192 0.197149 0.193651 0.191957 0.191498 0.199089 0.192974 0.189374 0.189059 0.215844 0.215928 0.187625 0.187442 0.239479 0.223356 0.194738 0.194591 0.209672 0.209572 0.214751 0.280798 0.225113 0.246772 0.251327 0.229358 0.248772 0.248539 0.00000 2.71074231e-01 -8.40612203e-02 1.33265331e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6890 -0.2137 0.3387 0.7969 -166.0076 -141.2492 -156.4088 10.8535 -4.9715 4.9745 -11.4524 13.3060 -1.8536 10.8535 -4.9715 4.9745 -136.2928 -1.2445 -1.1993 -110.5048 -114.6684 33.9180 -55.5604 -2.0077 0.3374 -28.3024 -39464.4826 -2012.3773 -641.4087 796.9215 -331.8760 54.1129 56.3398 69.5861 -16.3218 -6304.4997 -6485.4587 -497.4294 166.6693 2.5545 -25.0824 0 -1120.0089877 3.575E-9 1.112E-5 -8.5145832,9.8927189,-1.3781357,8.0693176,-3.6961969,3.6984094 C01 [X(C21H34O4)] 0.2710742 -0.0840612 0.1332653 @ -0.000000325 -0.000013098 -0.000029486 0.000006201 -0.000014517 -0.000008423 0.000032101 -0.000013558 0.000005481 -0.000008066 0.000006554 0.000006295 0.000002941 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0.000000063 0.000001589 -0.000001256 0.000001874 0.000000502 -0.000001541 0.000003511 -0.000000021 -0.000000357 -0.000000119 0.000001884 0.000000191 -0.000001469 -0.000000321 -0.000000642 -0.000000296 -0.000000692 0.000000716 -0.000000094 -0.000000151 0.000000149 0.000003577 0.000000504 0.000003310 0.000000754 0.000000046 -0.000002037 0.000004155 0.000000179 -0.000001731 0.000003039 -0.000000580 0.000000951 -0.000002768 -0.000000859 -0.000000724 -0.000001312 -0.000000431 -0.000001024 0.000002926 -0.000000829 0.000000185 0.000002549 -0.000000866 0.000000960 0.000007237 -0.000000244 0.000006569 0.000000387 0.000001323 -0.000003469 0.000002843 0.000001574 -0.000001787 0.000001867 0.000000210 -0.000001751 0.000003746 0.000000436 -0.000000738 0.000003142 0.000001623 -0.000002138 0.000001358 -0.000003440 -0.000004180 -0.000003065 -0.000004505 -0.000002198 0.000003287 -0.000010277 0.000005771 -0.000001845 -0.000006663 0.000000182 0.000003973 0.000005141 0.000001072 -0.000006066 0.000008572 -0.000002886 -0.000010885 0.000014121 -0.000004290 -0.000004766 316.2222999999998 AuxInfo=1/0/N:18,25,24,16,14,12,10,8,6,5,7,9,11,13,15,23,17,22,21,20,19,4,2,3,1/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:59OO1OO1CCCCCCCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s2s17;s3s20;s4s19;s21s22;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000145696 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C21H34O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.2222999999998 0 1 AuxInfo=1/0/N:18,25,24,16,14,12,10,8,6,5,7,9,11,13,15,23,17,22,21,20,19,4,2,3,1/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:59OO1OO1CCCCCCCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s2s17;s3s20;s4s19;s21s22;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10474.inp" -scrdir="/scratch/" chk=000145696-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 000145696 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000059 0.000014 0.034566 0.011176 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.452703e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1976.9754354655 318 736 318 96 96 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 59 59 59 1.00e+00 60 F C21H34O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.2222999999998 AuxInfo=1/0/N:18,25,24,16,14,12,10,8,6,5,7,9,11,13,15,23,17,22,21,20,19,4,2,3,1/CRV:16.3,17.3,18.3,19.3,20.3,21.3,22.1,23.1/rA:59OO1OO1CCCCCCCCCCCCC3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s1s17;s2s17;s3s20;s4s19;s21s22;s1;s3;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4844831 0.0360010 0.0342340 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23871 NPrTT= 118968 LenC2= 15103 LenP2D= 45551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.33D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 279 279 282 283 283 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1119.38339696569 -1119.57840744234 -0.195010476648 -1119.64696731748 -0.068559875149 -1118.94043495511 0.706532362379 -1119.95047775185 -1.010042796749 -1119.97155580570 -0.021078053843 -1119.99224978072 -0.020693975021 -1120.00655330913 -0.014303528416 -1120.00817383274 -0.001620523604 -1120.00835714744 -0.000183314702 -1120.00836135839 -0.000004210950 -1120.00899607070 -0.000634712310 -1120.00899777154 -0.000001700839 -1120.00899659141 0.000001180131 -1120.00899797694 -0.000001385531 -1120.00899946256 -0.000001485626 -1120.00899948948 -0.000000026911 -1120.00899949156 -0.000000002085 -1120.00899949190 -0.000000000338 -1120.00899949203 -0.000000000129 -1120.00899949200 0.000000000031 -1120.00899949 21 1.114252733003e+03 -6.563375213476e+03 2.352138045515e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326392 IEndB= 326392 NGot= 939524096 MDV= 939315787 LenX= 939315787 LenY= 939214222 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523184 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= 520000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 1.44D+03 3.03D+01. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 8.02D+02 4.76D+00. 177 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 2.02D+00 1.37D-01. 175 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 8.54D-04 2.29D-03. 83 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 7.69D-08 1.99D-05. 7 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 6.89D-12 2.10D-07. 2 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 1.71D-15 2.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 798 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.855 0.433 292.200 19.213 -10.602 179.409 384.856 -70.856 826.872 54.913 -91.492 317.538 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6549.400S 2017-07-21T15:31:34.000+02:00 -18.82196 -18.81955 -18.76876 -18.76597 -10.00532 -10.00449 -10.00060 -9.99413 -9.95720 -9.95584 -9.92733 -9.91757 -9.89356 -9.88680 -9.88405 -9.88334 -9.88243 -9.88182 -9.88151 -9.88135 -9.88130 -9.88125 -9.88121 -9.88116 -9.87608 -0.99840 -0.99466 -0.95546 -0.95203 -0.78087 -0.73543 -0.72701 -0.71763 -0.70370 -0.68643 -0.66831 -0.66515 -0.64992 -0.62708 -0.61184 -0.59957 -0.57041 -0.54417 -0.53899 -0.52226 -0.51078 -0.50889 -0.50342 -0.50191 -0.48976 -0.47881 -0.45979 -0.43109 -0.42589 -0.42195 -0.41791 -0.40890 -0.40482 -0.39958 -0.39010 -0.38827 -0.38551 -0.38206 -0.37603 -0.37363 -0.36982 -0.36448 -0.35741 -0.35550 -0.35063 -0.34602 -0.33885 -0.33369 -0.32367 -0.31897 -0.31521 -0.31203 -0.30908 -0.30613 -0.30310 -0.29638 -0.29175 -0.28286 -0.28170 -0.27582 -0.27448 -0.27362 -0.27139 -0.26916 -0.26729 -0.26695 -0.24671 -0.22846 -0.21964 -0.21490 -0.20677 -0.14884 -0.03993 -0.02805 0.02274 0.02486 0.07957 0.08257 0.08644 0.08824 0.08958 0.09047 0.09380 0.10129 0.11220 0.11310 0.12244 0.12464 0.12846 0.13597 0.14178 0.14396 0.14905 0.15030 0.15180 0.15533 0.15758 0.15996 0.16188 0.16832 0.16975 0.17202 0.17296 0.17356 0.17553 0.18189 0.18400 0.18462 0.18819 0.18878 0.19402 0.19597 0.19716 0.20027 0.20330 0.20557 0.20870 0.21438 0.21883 0.21972 0.22462 0.22663 0.22797 0.23057 0.23757 0.23856 0.24156 0.24882 0.25124 0.25808 0.26228 0.26668 0.26750 0.27486 0.27887 0.28224 0.28564 0.28730 0.29847 0.30198 0.30718 0.30950 0.31126 0.31201 0.31279 0.32430 0.32529 0.32859 0.33341 0.33797 0.34594 0.34751 0.35167 0.35552 0.35668 0.36435 0.37046 0.37396 0.37870 0.38526 0.39304 0.39318 0.39732 0.40548 0.41566 0.42239 0.42841 0.43896 0.44046 0.45994 0.46706 0.47014 0.47671 0.47900 0.48451 0.48954 0.49964 0.50457 0.51415 0.52000 0.52086 0.52270 0.53397 0.54049 0.54226 0.54863 0.55855 0.56005 0.57307 0.57865 0.59747 0.61698 0.62829 0.63612 0.66668 0.72802 0.73284 0.74232 0.74789 0.76481 0.78099 0.79260 0.81681 0.81976 0.82969 0.83957 0.84561 0.84971 0.86296 0.87975 0.88848 0.89725 0.90377 0.92476 0.93568 0.95264 0.96412 0.96816 0.97319 0.97545 0.98952 0.99245 1.00278 1.00669 1.01176 1.01626 1.02870 1.03147 1.05195 1.05965 1.06290 1.07372 1.07576 1.08140 1.08716 1.09464 1.10284 1.11300 1.12156 1.12728 1.14082 1.14480 1.15648 1.16495 1.17040 1.17383 1.17994 1.18300 1.18558 1.18889 1.19382 1.19807 1.22365 1.24545 1.27064 1.27799 1.29308 1.34624 1.35611 1.37827 1.41680 1.48112 1.53442 1.58079 1.67399 1.70958 1.71248 1.81627 22.30141 22.48795 22.49626 22.51062 22.53425 22.53872 22.54771 22.56969 22.59333 22.59758 22.61606 22.63763 22.65613 22.67136 22.68409 22.69097 22.69598 22.69696 22.69840 22.69943 22.75320 41.51294 41.52712 41.53322 41.58119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.243852 -0.210357 -0.244836 -0.237593 -0.386206 -0.385776 -0.386130 -0.384889 -0.391387 -0.381905 -0.373118 -0.372822 -0.392203 -0.353400 -0.510666 -0.356657 0.315482 -0.696863 0.047921 -0.088243 0.286742 0.108094 -0.491228 -0.494054 -0.492041 0.194370 0.192828 0.193861 0.192787 0.192814 0.195216 0.192477 0.193194 0.197150 0.193650 0.191958 0.191500 0.199088 0.192975 0.189376 0.189060 0.215843 0.215930 0.187625 0.187444 0.239479 0.223356 0.194739 0.194591 0.209672 0.209573 0.214751 0.280794 0.225109 0.246771 0.251330 0.229357 0.248776 0.248541 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 O O O O C C C C C C C C C C C C C C C C C C C C C -0.243852 -0.210357 -0.244836 -0.237593 0.000992 0.000872 0.001900 0.000782 -0.000587 0.001553 0.018945 0.005613 0.039571 0.021669 -0.047831 0.032673 0.315482 -0.062868 0.047921 -0.088243 0.286742 0.108094 -0.210434 0.229156 0.234634 0.00000 2.69990690e-01 -8.42858890e-02 1.35307151e-01 3.01855053e+02 4.32980701e-01 2.92200257e+02 1.92126041e+01 -1.06023059e+01 1.79409305e+02 -0.0021 0.0008 0.0012 4.1848 5.8575 7.3176 11.7250 19.9850 22.1426 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3721 19.9789 22.0633 35.2042 40.4625 41.6226 46.2521 57.6246 62.8305 76.9524 78.7897 83.2777 96.4163 103.9540 113.3874 129.0558 130.9969 141.0976 155.9371 159.6498 160.9847 176.2453 203.5538 212.5366 214.9048 227.3046 229.3144 252.9630 273.6938 302.1549 311.2878 330.2027 351.5891 372.3574 388.9367 394.7767 425.9010 431.5099 438.2997 466.1277 487.3472 494.2655 542.8143 614.0814 656.4270 695.5192 719.5702 720.7922 721.2083 723.9256 730.5792 743.8226 765.6040 791.0060 797.7064 825.2843 859.4170 861.8854 886.9561 887.9346 902.3642 945.5639 969.2608 976.0627 984.8026 989.6898 1000.8190 1014.7448 1029.6071 1032.1024 1037.3285 1058.6353 1073.1841 1076.5524 1080.5705 1081.5073 1086.2379 1101.0194 1102.0849 1111.1744 1123.6466 1139.7847 1140.6780 1180.5784 1194.7505 1199.0321 1200.1759 1218.7034 1224.6811 1226.3738 1247.4738 1251.4082 1265.5093 1274.3634 1278.0168 1279.2436 1284.5944 1289.7863 1292.3573 1295.5045 1298.6459 1299.4720 1302.2278 1311.5505 1319.9227 1333.9145 1345.1743 1351.3988 1354.3208 1354.6681 1357.8659 1358.4527 1387.6618 1437.7132 1438.4428 1446.2174 1447.1763 1450.0366 1450.2710 1450.8443 1459.1846 1459.4490 1461.6189 1462.2246 1464.0690 1465.9423 1469.8749 1474.4481 1476.0354 1479.0626 1483.3502 1486.7440 1488.7776 1508.2666 1533.6514 1569.0922 1621.3409 2948.0058 2948.0687 2949.6066 2949.9521 2951.4396 2952.4405 2955.7170 2959.8763 2963.8500 2967.8031 2970.6988 2976.4327 2980.8106 2983.0096 2986.4145 2991.2515 2997.7254 3003.6695 3005.8782 3010.5732 3011.5615 3015.1777 3024.4556 3032.7336 3039.4330 3043.7136 3067.3240 3069.4493 3072.4121 3126.6448 3126.8004 3134.3766 3136.8527 3180.5064 4.8096 4.4818 4.0353 1.6416 3.6934 4.6627 3.3349 4.2805 1.6266 3.8404 2.9336 4.3793 1.7502 4.4336 2.2827 2.3046 2.8490 2.0438 2.0131 2.0808 4.7000 3.1429 3.6614 1.1233 1.3810 1.1268 2.9712 3.1397 4.5344 3.4785 3.7818 6.2714 4.0633 6.3672 3.9060 4.3557 5.4750 3.5274 6.8506 6.2091 3.7170 3.1548 4.7626 5.5081 6.3617 3.0441 1.0579 1.0753 7.0899 1.0859 1.1364 1.1954 1.2748 4.7864 1.4579 1.7591 1.4916 1.7037 7.3729 1.9004 1.3851 1.4288 5.9442 2.1516 4.7311 4.9140 1.3850 4.1994 3.4962 1.1281 3.2993 3.0387 2.6808 2.4366 2.1397 2.1793 2.6129 1.2393 1.2404 1.4833 2.9151 1.4919 1.5020 1.9057 2.1757 1.2877 1.6430 3.6129 1.6109 1.3037 1.4284 1.2978 1.5306 1.3205 1.1463 1.2521 1.0346 1.2690 1.0806 1.2062 1.1688 1.2107 1.2849 4.1519 1.4262 1.4126 1.4830 2.5879 1.8113 1.7984 1.6571 1.6441 1.2178 1.1824 1.1804 1.1015 1.0732 1.0536 1.0562 1.1418 1.0752 1.0749 1.0749 1.0703 1.0621 1.0826 1.0853 1.0865 1.0426 1.0893 1.0928 1.0950 1.0940 7.7126 8.5948 8.6328 8.0245 1.0587 1.0586 1.0590 1.0591 1.0594 1.0594 1.0594 1.0590 1.0585 1.0583 1.0368 1.0585 1.0961 1.0968 1.0981 1.0997 1.1015 1.0586 1.1028 1.0276 1.0277 1.1042 1.1047 1.1047 1.1045 1.1043 1.1007 1.0993 1.1043 1.1050 1.1051 1.1069 1.1069 1.0923 0.0004 0.0011 0.0012 0.0012 0.0036 0.0048 0.0042 0.0084 0.0038 0.0134 0.0107 0.0179 0.0096 0.0282 0.0173 0.0226 0.0288 0.0240 0.0288 0.0312 0.0718 0.0575 0.0894 0.0299 0.0376 0.0343 0.0921 0.1184 0.2001 0.1871 0.2159 0.4029 0.2959 0.5201 0.3481 0.4000 0.5851 0.3870 0.7754 0.7949 0.5201 0.4541 0.8268 1.2238 1.6151 0.8676 0.3227 0.3292 2.1728 0.3353 0.3574 0.3897 0.4402 1.7645 0.5466 0.7059 0.6491 0.7457 3.4174 0.8828 0.6645 0.7526 3.2902 1.2077 2.7034 2.8358 0.8173 2.5477 2.1837 0.7080 2.0917 2.0065 1.8191 1.6638 1.4720 1.5018 1.8164 0.8852 0.8877 1.0791 2.1685 1.1419 1.1514 1.5649 1.8298 1.0908 1.3944 3.1616 1.4235 1.1553 1.3097 1.1974 1.4442 1.2635 1.1031 1.2073 1.0059 1.2438 1.0634 1.1927 1.1614 1.2046 1.2838 4.2079 1.4640 1.4809 1.5810 2.7846 1.9574 1.9445 1.8002 1.7876 1.3817 1.4400 1.4390 1.3573 1.3243 1.3052 1.3089 1.4160 1.3489 1.3489 1.3530 1.3482 1.3413 1.3708 1.3815 1.3917 1.3383 1.4041 1.4167 1.4261 1.4286 10.3373 11.9108 12.5228 12.4285 5.4209 5.4209 5.4286 5.4300 5.4372 5.4410 5.4531 5.4665 5.4782 5.4922 5.3908 5.5251 5.7380 5.7503 5.7700 5.7974 5.8321 5.6273 5.8708 5.4877 5.4915 5.9147 5.9537 5.9863 6.0116 6.0278 6.1015 6.1022 6.1416 6.3646 6.3655 6.4069 6.4172 6.5100 0.0150 0.0093 0.0593 0.0111 7.8463 2.8156 1.2168 0.3728 0.0233 0.1638 0.0464 0.4396 0.0344 2.9485 0.0823 0.2793 0.6115 0.0092 0.0026 0.3775 9.0398 0.1006 3.0624 0.3418 0.3201 0.0042 2.0458 0.1981 1.9525 0.2236 0.1408 0.4613 1.1411 4.2002 0.7328 2.6348 33.8252 0.3021 0.8250 0.4913 0.1906 0.2363 4.5185 0.7315 26.4085 0.7703 19.6352 0.0158 0.3203 6.4870 0.0579 1.3745 0.4027 11.0570 1.9793 4.8181 5.6055 34.7454 1.9518 4.8780 1.5285 6.6119 12.8938 34.8402 1.4075 28.6719 16.5391 29.7510 2.2824 2.0489 17.0915 3.8236 1.8356 1.1045 0.2178 0.0347 3.3902 0.1157 0.0478 3.5786 15.6265 7.0381 12.7231 0.1840 285.8362 29.2087 71.1725 9.0653 9.5176 1.0144 21.3314 1.8726 40.3382 3.8199 4.7943 14.2056 0.6236 5.6801 3.2139 0.9051 2.9856 0.8421 3.0536 187.0031 26.8570 2.6723 0.7043 5.0692 0.4017 0.4706 0.2217 0.2829 11.0796 22.1388 3.9100 32.9610 80.3874 10.9364 16.7095 19.3157 0.0395 0.2734 0.1438 0.2624 0.0441 0.4134 1.3210 1.3867 12.2361 2.0095 2.7523 6.4068 38.7851 20.3820 266.8569 293.8177 56.2380 0.0014 0.0086 0.1143 0.5619 0.5123 0.2447 5.8494 0.3988 138.9636 198.6313 36.5280 46.3183 0.1754 0.1266 0.1332 0.1095 0.2437 35.2338 0.7030 50.0243 28.4391 0.1219 4.5957 1.3834 35.2579 293.6796 99.2704 55.7997 21.8852 22.7688 18.3048 32.7145 32.9738 0.4329 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.11 -0.05 -0.03 -0.11 -0.02 0.02 -0.12 0.08 0.04 0.11 0.06 -0.03 0.00 -0.09 -0.01 0.00 -0.06 0.00 0.00 -0.11 -0.01 0.00 -0.03 0.00 0.00 -0.12 -0.01 0.00 0.01 0.00 0.00 -0.12 -0.01 0.00 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