Gaussian 09 GINC-KIMIK2021 CBGUSER 000182896 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 328.2329999999998 0 1 AuxInfo=1/0/N:26,13,14,8,9,25,24,20,18,21,23,10,17,15,12,16,19,6,7,22,11,5,4,2,3,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,20.3,21.3,23.1,24.1/rA:56OO1OO1CCCCCC3C3C3CCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s16;s16;s17;s18;s19s20;s3s4s19;s3;s23;s24;s25;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s20;s21;s24;s24;s23;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27960.inp" -scrdir="/scratch/" chk=000182896.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 000182896 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 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 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 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 23 23 23 24 24 24 25 25 25 26 26 26 11 15 11 22 23 22 6 7 8 9 7 10 27 11 28 29 30 31 32 33 34 12 35 13 14 36 37 38 39 40 41 16 42 43 17 18 19 44 20 45 21 22 21 46 47 24 50 51 25 48 49 26 52 53 54 55 56 1.3888 1.4574 1.2089 1.3788 1.4617 1.2105 1.5294 1.5488 1.5091 1.5091 1.5332 1.4789 1.105 1.478 1.1014 1.0982 1.0973 1.0976 1.0982 1.1005 1.0967 1.3433 1.0892 1.4972 1.4976 1.0995 1.0963 1.1 1.0988 1.0988 1.0976 1.5028 1.1082 1.107 1.4019 1.4016 1.4001 1.0957 1.3994 1.0911 1.4046 1.4833 1.3961 1.0898 1.0933 1.5256 1.1047 1.1043 1.5331 1.109 1.1088 1.5266 1.1086 1.1081 1.0961 1.0962 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 22 6 6 7 7 8 5 5 7 7 10 5 5 6 6 11 5 5 5 29 29 30 5 5 5 32 32 33 6 6 12 1 1 2 10 10 13 12 12 12 36 36 37 12 12 12 39 39 40 1 1 1 16 16 42 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 3 3 4 3 3 3 24 24 50 23 23 23 25 25 48 24 24 24 26 26 52 25 25 25 54 54 55 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 15 23 8 9 8 9 9 10 27 10 27 27 11 28 11 28 28 29 30 31 30 31 31 32 33 34 33 34 34 12 35 35 2 7 7 13 14 14 36 37 38 37 38 38 39 40 41 40 41 41 16 42 43 42 43 43 17 18 18 19 44 44 20 45 45 21 22 22 21 46 46 20 47 47 4 19 19 24 50 51 50 51 51 25 48 49 48 49 49 26 52 53 52 53 53 54 55 56 55 56 56 117.9458 118.023 120.0417 118.3265 116.7378 118.4152 113.4588 121.9303 117.0824 119.7051 116.0501 112.2781 120.5646 117.3025 121.751 118.4258 110.8161 112.3543 111.1388 111.1287 106.7987 107.4844 107.6925 111.3108 112.5717 111.2288 106.9195 107.468 107.0614 123.5297 115.0504 121.4036 120.6915 110.4425 128.8547 123.0312 121.4532 115.5129 111.7719 112.5932 110.5107 107.3163 107.0216 107.3514 111.0167 111.2079 112.8873 107.3019 107.1126 107.0288 107.3433 109.9687 102.9868 113.5734 112.3755 110.0144 119.1752 120.9576 119.8662 119.7677 120.064 120.1646 120.1064 120.1554 119.7371 120.394 121.1021 118.4974 120.3027 119.8237 119.8719 119.5542 119.6299 120.8152 121.552 110.1186 128.3292 107.7354 109.6579 101.544 113.0186 113.4559 110.7205 111.2366 109.7275 109.5137 110.2733 110.4433 105.4864 111.4536 109.8518 110.0747 109.6692 109.6591 105.9847 111.7162 111.1426 111.6027 107.4602 107.4065 107.2788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 23 23 22 22 22 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 27 27 5 5 7 7 27 27 5 5 6 6 28 28 6 6 35 35 10 10 10 14 14 14 10 10 10 13 13 13 1 1 42 42 43 43 15 15 18 18 15 15 17 17 16 16 44 44 16 16 45 45 17 17 22 22 17 17 21 21 18 18 46 46 3 3 3 50 50 50 51 51 51 23 23 23 48 48 48 49 49 49 24 24 24 52 52 52 53 53 53 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 11 11 15 15 15 22 22 23 23 23 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 2 7 16 42 43 4 19 24 50 51 10 27 10 27 11 28 11 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 11 28 11 28 12 35 12 35 12 35 1 2 1 2 1 2 13 14 13 14 36 37 38 36 37 38 39 40 41 39 40 41 17 18 17 18 17 18 19 44 19 44 20 45 20 45 21 22 21 22 21 46 21 46 20 47 20 47 3 4 3 4 19 47 19 47 25 48 49 25 48 49 25 48 49 26 52 53 26 52 53 26 52 53 54 55 56 54 55 56 54 55 56 -6.0483 175.0755 -107.3619 16.6416 133.8679 -4.2554 175.9238 -92.4312 30.9493 148.1061 3.3516 148.472 -143.1773 1.9431 -138.013 2.2782 3.1902 143.4815 26.6035 -93.0031 147.0805 -42.2711 -161.8777 78.2059 174.6508 55.0442 -64.8722 -152.3841 -32.3537 87.8012 -83.4339 36.5965 156.7514 58.9779 179.0083 -60.8369 138.5244 -5.5887 -1.3546 -145.4676 83.2802 -98.1721 155.3918 -26.0605 -63.3375 115.2102 -74.6394 106.6015 -3.7699 177.471 142.7592 -35.9999 -0.7501 178.6253 -179.2086 0.1669 -35.6876 -156.5749 83.3883 144.9027 24.0154 -96.0213 114.0987 -126.5064 -6.1895 -66.4815 52.9134 173.2303 -46.6095 133.03 -168.3864 11.2531 65.9201 -114.4404 179.0791 -0.2233 -0.5643 -179.8668 -179.9398 -0.3228 -0.3028 179.3142 0.9517 -178.1064 -179.7465 1.1953 0.792 -179.6919 -178.8266 0.6895 -0.4668 179.8377 178.6155 -1.08 -8.7512 171.4434 172.1732 -7.6322 -0.4066 179.2851 -179.9225 -0.2307 -166.9508 70.7545 -44.5878 71.7424 -50.5523 -165.8946 -55.3707 -177.6654 66.9923 178.685 -59.554 56.7836 -59.3365 62.4244 178.762 56.8609 178.6219 -65.0405 -60.0369 179.9434 60.2306 178.0963 58.0766 -61.6361 62.1047 -57.915 -177.6278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 297 336 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 20041 LenP2D= 60163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 7.49D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 297 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00134 0.00262 0.00329 0.00405 0.00417 0.00451 0.00663 0.00739 0.00807 0.00930 0.00953 0.01106 0.01388 0.01531 0.01743 0.01778 0.01865 0.01950 0.01961 0.02076 0.02083 0.02093 0.02108 0.02117 0.02147 0.02183 0.02273 0.02524 0.02839 0.03002 0.03564 0.03692 0.03787 0.03860 0.04829 0.04857 0.05114 0.05135 0.05515 0.05557 0.05576 0.05603 0.05619 0.05833 0.05862 0.06850 0.06966 0.07084 0.07108 0.07273 0.07394 0.07820 0.08163 0.08303 0.09375 0.09876 0.11652 0.11808 0.11937 0.12081 0.12174 0.13838 0.14278 0.15228 0.15921 0.15942 0.15953 0.15974 0.15989 0.15998 0.16000 0.16001 0.16002 0.16007 0.16016 0.16018 0.16024 0.16044 0.16054 0.16085 0.16094 0.16265 0.16280 0.16607 0.17988 0.18286 0.21627 0.21935 0.22017 0.22685 0.22817 0.23194 0.23274 0.23436 0.23636 0.24458 0.24823 0.25060 0.25230 0.25295 0.25739 0.25890 0.27732 0.28651 0.29199 0.29385 0.29695 0.30005 0.30027 0.31173 0.31476 0.31797 0.32688 0.32738 0.32751 0.32767 0.32808 0.32865 0.32925 0.32950 0.33156 0.33211 0.33374 0.33563 0.33598 0.33709 0.33813 0.33874 0.33893 0.33901 0.33944 0.33969 0.34003 0.34051 0.34067 0.34096 0.34103 0.34137 0.34169 0.34271 0.34421 0.34554 0.34720 0.34836 0.34921 0.35122 0.35657 0.37010 0.37918 0.40290 0.41761 0.42175 0.45203 0.45339 0.45880 0.47244 0.48692 0.50640 0.58196 0.85018 0.99821 RFO step: Lambda=-2.11221530D-08. 1 2 3 0.00209495 0.00000201 0.00000000 0.00000125 0.00000003 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 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 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2.08163 2.09457 2.09424 2.09509 2.09493 2.08600 2.86035 2.08566 2.08119 2.67115 2.68502 2.67850 2.06851 2.66971 2.07069 2.68056 2.82103 2.66520 2.06940 2.06930 2.89983 2.08824 2.08426 2.92386 2.09075 2.09282 2.91756 2.09513 2.09628 2.09036 2.08857 2.08981 2.02609 2.03034 2.09032 2.06024 2.01214 2.09850 1.97691 2.15941 1.97368 2.09203 1.95648 2.02223 2.18972 1.99411 2.13700 2.02942 1.93376 1.97003 1.92430 1.92300 1.88096 1.87822 1.88460 1.93524 1.95515 1.91228 1.88460 1.88147 1.89309 2.21380 2.02281 2.04658 2.13409 1.97696 2.17186 2.17782 2.10533 2.00003 1.97950 1.93080 1.92658 1.88340 1.88030 1.85838 1.93830 1.93768 1.95437 1.85888 1.88518 1.88571 1.94708 1.87922 1.79985 1.94908 1.94974 1.93240 2.10009 2.10148 2.08160 2.10257 2.10483 2.07579 2.10051 2.07657 2.10605 2.09211 2.13079 2.06028 2.09827 2.09182 2.09309 2.09128 2.07058 2.12132 2.14706 1.95404 2.18205 1.93720 1.89658 1.81242 1.93816 1.95006 1.92507 1.94756 1.90498 1.90688 1.91335 1.91482 1.87477 1.96031 1.90915 1.91210 1.91010 1.91059 1.85882 1.93797 1.94286 1.93634 1.88226 1.87974 1.88211 -0.02521 3.14029 -1.60711 0.53729 2.58105 -0.02770 3.12234 -1.53330 0.60281 2.65202 0.06949 2.66522 -2.46319 0.13254 -2.42282 0.07366 0.04430 2.54079 0.66536 -1.43920 2.76550 -0.54415 -2.64871 1.55599 -3.05802 1.12060 -0.95789 -2.68204 -0.57527 1.52649 -1.44911 0.65765 2.75941 1.03055 3.13732 -1.04411 2.28622 -0.18408 -0.17299 -2.64330 2.62751 -0.51461 -2.38943 0.75163 0.04542 -3.09670 -0.88355 2.28256 0.38231 -2.73476 2.88467 -0.23241 0.00895 -3.13378 -3.13211 0.00835 0.02159 -2.09737 2.13344 -3.11893 1.04530 -1.00708 2.11384 -2.10462 0.00474 -1.02878 1.03595 -3.13788 -1.67800 1.46848 2.50124 -0.63547 0.32636 -2.81035 3.14098 -0.00159 -0.00544 3.13517 -3.13855 -0.00755 0.00787 3.13888 -0.00047 3.13943 -3.14110 -0.00120 -0.00439 -3.14149 -3.13521 0.01087 0.00402 -3.14137 -3.13595 0.00185 -0.04193 3.10831 3.09800 -0.03495 -0.00160 -3.13928 3.13550 -0.00219 -3.08681 1.07900 -0.96632 1.08458 -1.03279 -3.07811 -1.07280 3.09301 1.04770 3.12709 -1.03158 0.99989 -1.04359 1.08092 3.11240 1.01120 3.13571 -1.11600 -1.04601 3.13985 1.04380 3.11321 1.01588 -1.08017 1.08205 -1.01528 -3.11133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000006 0.007073 0.002095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.411272e-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 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 23 23 23 24 24 24 25 25 25 26 26 26 11 15 11 22 23 22 6 7 8 9 7 10 27 11 28 29 30 31 32 33 34 12 35 13 14 36 37 38 39 40 41 16 42 43 17 18 19 44 20 45 21 22 21 46 47 24 50 51 25 48 49 26 52 53 54 55 56 1.4093 1.5053 1.2585 1.3992 1.4932 1.257 1.5387 1.5648 1.5293 1.5272 1.5682 1.486 1.0946 1.4822 1.0949 1.1036 1.1065 1.1058 1.1067 1.1014 1.1065 1.3671 1.1001 1.5183 1.52 1.1016 1.1084 1.1082 1.1087 1.1086 1.1039 1.5136 1.1037 1.1013 1.4135 1.4208 1.4174 1.0946 1.4128 1.0958 1.4185 1.4928 1.4104 1.0951 1.095 1.5345 1.1051 1.1029 1.5472 1.1064 1.1075 1.5439 1.1087 1.1093 1.1062 1.1052 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 22 6 6 7 7 8 5 5 7 7 10 5 5 6 6 11 5 5 5 29 29 30 5 5 5 32 32 33 6 6 12 1 1 2 10 10 13 12 12 12 36 36 37 12 12 12 39 39 40 1 1 1 16 16 42 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 3 3 4 3 3 3 24 24 50 23 23 23 25 25 48 24 24 24 26 26 52 25 25 25 54 54 55 1 3 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 15 23 8 9 8 9 9 10 27 10 27 27 11 28 11 28 28 29 30 31 30 31 31 32 33 34 33 34 34 12 35 35 2 7 7 13 14 14 36 37 38 37 38 38 39 40 41 40 41 41 16 42 43 42 43 43 17 18 18 19 44 44 20 45 45 21 22 22 21 46 46 20 47 47 4 19 19 24 50 51 50 51 51 25 48 49 48 49 49 26 52 53 52 53 53 54 55 56 55 56 56 116.0853 116.3304 119.7668 118.0444 115.2837 120.2379 113.2664 123.7271 113.0814 119.8661 112.0931 115.8669 125.4707 114.2544 122.4324 116.2761 110.7977 112.8773 110.2557 110.179 107.7711 107.611 107.9787 110.8789 112.0227 109.5678 107.979 107.7998 108.4659 126.8402 115.8977 117.2621 122.2744 113.2751 124.435 124.7766 120.627 114.5963 113.4155 110.6363 110.3805 107.9103 107.7292 106.4785 111.0599 111.02 111.9746 106.5064 108.0114 108.0436 111.5555 107.6701 103.12 111.6735 111.7183 110.7208 120.3302 120.4022 119.2671 120.4678 120.597 118.9352 120.3512 118.982 120.664 119.8694 122.0852 118.0454 120.2207 119.853 119.9257 119.8223 118.635 121.5423 123.017 111.9579 125.0231 110.9943 108.6646 103.8457 111.0493 111.7285 110.2983 111.5859 109.1496 109.2553 109.6277 109.711 107.4154 112.3174 109.3863 109.5552 109.4407 109.4688 106.5023 111.0372 111.3178 110.9444 107.8452 107.7013 107.8369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 23 23 22 22 22 8 8 9 9 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 10 10 27 27 5 5 7 7 27 27 5 5 6 6 28 28 6 6 35 35 10 10 10 14 14 14 10 10 10 13 13 13 1 1 42 42 43 43 15 15 18 18 15 15 17 17 16 16 44 44 16 16 45 45 17 17 22 22 17 17 21 21 18 18 46 46 3 3 3 50 50 50 51 51 51 23 23 23 48 48 48 49 49 49 24 24 24 52 52 52 53 53 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 11 11 15 15 15 22 22 23 23 23 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 2 7 16 42 43 4 19 24 50 51 10 27 10 27 11 28 11 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 11 28 11 28 12 35 12 35 12 35 1 2 1 2 1 2 13 14 13 14 36 37 38 36 37 38 39 40 41 39 40 41 17 18 17 18 17 18 19 44 19 44 20 45 20 45 21 22 21 22 21 46 21 46 20 47 20 47 3 4 3 4 19 47 19 47 25 48 49 25 48 49 25 48 49 26 52 53 26 52 53 26 52 53 54 55 56 54 55 56 54 55 -1.4406 179.9333 -92.0808 30.7797 147.8792 -1.5855 178.9016 -87.8731 34.5178 151.9293 3.9855 152.7142 -141.1254 7.6033 -138.8308 4.2255 2.5201 145.5764 38.1274 -82.4582 158.454 -31.1748 -151.7603 89.1519 -175.2065 64.208 -54.8798 -153.6902 -32.983 87.4405 -83.0438 37.6634 158.0869 59.0254 179.7326 -59.8439 130.9757 -10.5489 -9.9253 -151.45 150.6047 -29.4225 -136.8442 43.1287 2.658 -177.3692 -50.5858 130.8227 21.9394 -156.6522 165.3001 -13.2914 0.5238 -179.5489 -179.4486 0.4787 1.3427 -120.0696 122.3331 -178.5885 59.9992 -57.5981 121.1969 -120.5004 0.3549 -58.8687 59.4339 -179.7108 -96.0695 84.2067 143.3878 -36.3359 18.7686 -160.9551 179.9568 -0.0957 -0.3164 179.6312 -179.8202 -0.4309 0.4531 179.8424 -0.0237 179.8807 -179.972 -0.0677 -0.249 -179.9963 -179.628 0.6248 0.2314 -179.9847 -179.6768 0.107 -2.4373 178.0615 177.4687 -2.0325 -0.0954 -179.8728 179.6517 -0.1257 -176.861 61.8209 -55.3667 62.143 -59.1751 -176.3627 -61.4655 177.2164 60.0288 179.1639 -59.1106 57.284 -59.7961 61.9294 178.3241 57.9341 179.6596 -63.9458 -59.9314 179.9007 59.8059 178.3741 58.2063 -61.8886 61.9976 -58.1703 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2329999999998 AuxInfo=1/0/N:26,13,14,8,9,25,24,20,18,21,23,10,17,15,12,16,19,6,7,22,11,5,4,2,3,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,20.3,21.3,23.1,24.1/rA:56OO1OO1CCCCCC3C3C3CCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s16;s16;s17;s18;s19s20;s3s4s19;s3;s23;s24;s25;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s20;s21;s24;s24;s23;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1878282 0.1669743 0.0992142 -10.02118 -9.95484 -9.95032 -9.92565 -9.92555 -9.92273 -9.91713 -9.91524 -9.91431 -9.91357 -9.91346 -9.90471 -9.90305 -9.89862 -9.89779 -9.88709 -9.88452 -9.88397 -9.88337 -9.88293 -9.87928 -1.02548 -1.02266 -0.94338 -0.94078 -0.81067 -0.80140 -0.73773 -0.73586 -0.72239 -0.70489 -0.67346 -0.66805 -0.65411 -0.62866 -0.62685 -0.62150 -0.60735 -0.57854 -0.57103 -0.54678 -0.53096 -0.51015 -0.50159 -0.49416 -0.48606 -0.46778 -0.44704 -0.44147 -0.43188 -0.42987 -0.42503 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0.00015 0.00002 0.00017 0.00017 0.00010 0.00008 0.00009 0.00007 0.00020 0.00004 0.00018 0.00017 -0.00025 -0.00010 -0.00004 0.00013 0.00394 0.00000 -0.00008 -0.00215 0.00011 -0.00087 -0.00007 -0.00004 -0.00102 -0.00043 0.00006 -0.00110 -0.00279 -0.00028 -0.01003 -0.00033 -0.00110 -0.00005 0.00076 0.01158 0.00213 0.00736 -0.00856 -0.02711 -0.00118 0.00463 0.00566 -0.01132 0.00242 -0.01159 0.00629 -0.00707 0.01310 -0.00142 0.01419 -0.03524 -0.00953 -0.02077 -0.00747 -0.00461 -0.00785 -0.01064 0.00169 -0.01482 0.06662 -0.00057 0.00085 -0.03123 -0.00220 0.00886 0.01471 -0.07678 0.00604 -0.04105 0.02701 -0.02673 -0.02725 0.01722 -0.09460 -0.01184 0.03012 0.01642 -0.10602 -0.00311 -0.08999 -0.00104 -0.00158 -0.00307 0.00069 -0.00547 0.00190 -0.00482 -0.00100 -0.00434 -0.00267 -0.00151 0.00218 -0.01622 0.00163 -0.25384 -0.03908 -0.12245 -0.35231 0.07504 0.16557 0.00031 -0.00691 0.00119 0.15368 -0.00030 -0.19702 0.42189 -0.06375 -0.26293 -0.12957 0.11568 0.37480 -0.06372 0.16571 -0.29568 0.07130 -0.41731 0.23664 -0.04855 0.87514 0.87201 -0.25405 -0.35724 0.40535 -0.66914 -0.86754 -0.07689 0.08538 -0.15940 -0.09775 -0.53428 0.72119 0.03623 -0.03778 0.24309 0.40065 0.54992 0.52502 -0.14084 0.28077 -0.18839 -0.08114 0.22884 -0.15625 0.39533 0.27891 0.03990 -0.14459 0.05950 0.11703 0.07123 0.05287 -0.10200 0.03320 0.02850 -0.13793 -0.01759 -0.09969 0.23551 0.28010 -0.18672 -0.15914 -0.39889 0.11748 0.18494 0.10151 -0.19407 0.42522 0.03246 -0.14388 0.06651 -0.08492 0.14953 0.18760 0.31882 0.09188 0.01622 0.03049 -0.05957 0.35626 -0.09916 0.05732 -0.32695 -0.00700 -0.14718 -0.30668 -0.20067 0.04882 0.07281 0.01912 -0.33006 -0.08362 0.12487 0.36911 -0.20661 0.34027 -0.39695 -0.18244 0.17333 0.47028 -0.11364 -0.15792 -0.17260 -0.07729 -0.00325 -0.47148 -0.04433 -0.00740 0.09515 0.25370 -0.04860 0.12061 -0.12711 -0.04241 0.05741 -0.07730 -0.13594 0.10588 0.05565 -0.09932 -0.09318 -0.03574 0.00281 -0.08360 0.16228 -0.07974 -0.15148 -0.02854 0.43799 -0.64132 0.46007 -0.33046 -0.16192 0.42723 -0.10073 0.39547 0.10040 0.60709 -0.18332 -0.88632 0.19345 0.48611 0.19057 0.74197 0.46315 0.31592 -0.37993 -0.02842 -0.54969 0.32692 1.54004 0.31859 -0.45427 -0.15074 1.04601 -0.04671 0.19830 -0.17304 0.28190 -0.20331 -0.31510 0.05621 0.10014 0.13319 0.08646 -0.12671 0.03923 -0.15191 0.30433 -0.05186 0.03765 -0.14924 -0.03183 -0.01690 0.03128 -0.18457 -0.00258 -0.06897 -0.00079 -0.15253 0.02765 0.04054 0.01929 -0.11791 -0.00671 -0.04082 -0.02254 0.00241 -0.00600 -0.04984 0.01173 -0.00407 -0.00552 0.08613 0.01038 0.00146 0.01126 -0.09076 -0.08960 0.00526 0.01428 -0.04529 0.01844 0.01564 0.00005 0.00102 0.01459 -0.00013 0.00151 -0.01228 -0.00006 -0.00154 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 2.0360 1.4672 0.9614 2.6874 -145.0661 -164.9129 -155.1967 10.4448 -1.4435 1.3272 9.9925 -9.8543 -0.1382 10.4448 -1.4435 1.3272 -98.7581 50.5889 8.9521 9.7073 -62.5158 -5.1828 -31.0864 -15.8116 39.2112 -3.6514 -7193.3404 -6612.3747 -1040.8228 126.2933 55.6051 39.4043 51.6693 -114.4141 57.4846 -2289.9977 -1435.4129 -1219.8333 40.5350 -89.0420 10.7591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2329999999998 AuxInfo=1/0/N:26,13,14,8,9,25,24,20,18,21,23,10,17,15,12,16,19,6,7,22,11,5,4,2,3,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,20.3,21.3,23.1,24.1/rA:56OO1OO1CCCCCC3C3C3CCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s16;s16;s17;s18;s19s20;s3s4s19;s3;s23;s24;s25;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s20;s21;s24;s24;s23;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2418686 0.0787325 0.0664943 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= 305 306 307 308 309 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 23436 NPrTT= 118006 LenC2= 17859 LenP2D= 52650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 8.06D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 297 297 297 297 297 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1155.08068501260 -1155.28866970086 -0.207984688269 -1155.43540349176 -0.146733790893 -1154.32030906175 1.115094430004 -1155.57694267731 -1.256633615557 -1155.66840166546 -0.091458988152 -1155.68356921616 -0.015167550699 -1155.68422227094 -0.000653054774 -1155.68427882163 -0.000056550689 -1155.68430383727 -0.000025015642 -1155.68438948986 -0.000085652595 -1155.68439889811 -0.000009408249 -1155.68439437742 0.000004520688 -1155.68439963230 -0.000005254873 -1155.68439983649 -0.000000204193 -1155.68439983782 -0.000000001330 -1155.68439983801 -0.000000000186 -1155.68439983807 -0.000000000063 -1155.68439983808 -0.000000000006 -1155.68439984 19 1.151199027362e+03 -7.474739557706e+03 2.777246798395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 939524096 MDV= 939313755 LenX= 939313755 LenY= 939210914 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. 8.01006889e-01 5.77245354e-01 3.78256127e-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 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 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 0.010115098 0.013828508 0.010523531 -0.025707448 -0.060514031 -0.025964936 0.003577877 -0.013375456 0.013379327 -0.031346580 0.046782124 -0.042440397 -0.002335488 0.002704716 -0.004809793 -0.004650305 0.004121432 0.008037603 0.003737319 -0.009164457 0.003928744 0.007426405 -0.004218038 -0.000931188 -0.010542400 0.001795780 0.000840739 -0.006647091 -0.014013768 -0.000963918 0.025449112 0.042494594 0.017119211 0.013320500 0.003903787 0.002809103 -0.007181863 0.005467951 -0.006709123 0.006759698 -0.002964931 0.004995261 -0.005354598 -0.003876936 0.009741150 -0.001598716 -0.006826065 0.004980174 0.006512464 -0.000144637 0.006369505 -0.002710584 -0.007197942 0.000430348 -0.000566173 0.007920963 -0.002258467 -0.009907399 -0.000943683 -0.006010212 -0.006130473 0.005850950 -0.005946180 0.019455207 -0.039106949 0.030543105 0.001109984 -0.001647984 0.005069697 0.000643453 0.002212560 -0.001713092 -0.000446492 0.002863123 0.000948750 0.004630735 0.004068476 -0.001707598 -0.001975276 -0.004286081 -0.007389974 0.000779726 0.004671015 -0.002973479 0.002790050 -0.001661530 0.002298652 0.000895848 0.005827113 -0.002294821 -0.002930482 -0.002510155 -0.004225968 -0.001297439 -0.002754624 -0.005203771 0.000181346 0.000402010 0.001001041 0.003289065 0.005542493 -0.002056012 0.007229065 -0.003501931 0.003967905 -0.003275972 -0.000250357 -0.001774036 0.005388579 0.002466030 -0.000209582 -0.002872958 0.004246537 0.003747186 0.004290779 0.002978609 -0.004120355 0.001632319 0.005368430 0.003148261 -0.000391112 -0.004716975 0.001383000 -0.000807621 0.003463126 0.000219574 -0.004250949 -0.001111956 -0.001045759 -0.002285106 0.000378031 -0.001624205 -0.000334741 -0.003472399 0.000277748 -0.003052817 -0.000818969 -0.001980497 0.000423308 0.001655257 -0.000411745 -0.000934492 0.001873682 0.001176864 0.000126614 0.001295882 0.003294180 0.001713192 0.001209966 -0.000581943 0.004277761 0.006028855 -0.001997014 -0.000395367 -0.000049860 -0.000303743 -0.000119522 -0.001023847 0.000763332 0.002706530 -0.005832465 0.001760231 0.004318487 0.004690706 0.000503300 -0.002731060 -0.000126682 -0.005609716 0.060514031 0.010638109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1155.70846514463 -1155.70849024686 -0.000025102230 -1155.70859381513 -0.000103568269 -1155.70859748476 -0.000003669636 -1155.70859543517 0.000002049591 -1155.70859880622 -0.000003371047 -1155.70859906343 -0.000000257214 -1155.70859906679 -0.000000003356 -1155.70859906694 -0.000000000154 -1155.70859906699 -0.000000000050 -1155.70859906707 -0.000000000077 -1155.70859907 11 1.149859598498e+03 -7.115479338549e+03 2.598566757889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329702 IEndB= 329702 NGot= 939524096 MDV= 939313755 LenX= 939313755 LenY= 939210914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.110087 0.118094 0.122451 0.124623 0.127622 0.129826 0.134228 0.137558 0.139540 0.141232 0.144834 0.149356 0.152471 0.155909 0.160281 0.162186 0.165689 0.168937 0.173803 0.175934 0.177404 0.182085 0.184498 0.189971 0.193237 0.193994 0.197310 0.200236 0.205344 0.208873 0.210708 0.218450 0.222910 0.226318 0.228205 0.229297 0.232752 0.235764 0.241461 0.243309 0.250532 0.254492 0.257138 0.264947 0.267039 0.272092 0.277304 0.284425 0.287213 0.288323 0.290021 0.296046 0.303326 0.305218 0.310746 0.315973 0.319577 0.327522 0.331136 0.335884 0.336997 0.341222 0.346581 0.361199 0.364347 0.367330 0.369033 0.373245 0.374683 0.377126 0.381513 0.383574 0.389749 0.392679 0.401124 0.406921 0.412451 0.415717 0.418814 0.421492 0.427277 0.433452 0.434007 0.444092 0.452542 0.456447 0.464628 0.470185 0.477911 0.482099 0.488756 0.494390 0.503259 0.506447 0.519627 0.525354 0.534580 0.540719 0.546453 0.552254 0.557211 0.577393 0.591772 0.611249 0.626014 0.631724 0.636918 0.640052 0.660767 0.667960 0.687145 0.703724 0.716018 0.733086 0.752956 0.755220 0.772885 0.795179 0.817495 0.822555 0.828403 0.841366 0.851580 0.854616 0.860775 0.868189 0.879364 0.898274 0.899109 0.924337 0.932096 0.941933 0.945798 0.950802 0.969776 0.977892 0.981564 0.986451 0.999529 1.013796 1.015756 1.019873 1.026480 1.041917 1.057795 1.066502 1.067249 1.079458 1.081835 1.097623 1.105048 1.110693 1.118015 1.128134 1.130164 1.138631 1.145681 1.162119 1.164320 1.179292 1.188276 1.190093 1.202372 1.211222 1.215818 1.239052 1.273461 1.282806 1.293829 1.322263 1.324202 1.348751 1.383118 1.393265 1.422238 1.438290 1.483137 1.695703 1.711483 1.767800 1.787816 22.292664 22.349403 22.443529 22.481619 22.484367 22.530935 22.537160 22.569835 22.601557 22.604039 22.605418 22.632789 22.637384 22.646535 22.656964 22.658300 22.667039 22.671863 22.675098 22.707386 22.771030 22.777998 41.520812 41.524099 41.559926 41.570321 29.115673 29.115681 29.117097 29.116999 15.956078 15.956994 15.957693 15.958829 15.959325 15.953337 15.954799 15.953306 15.955141 15.954450 15.954745 15.955152 15.956039 15.957641 15.959112 15.957478 15.955196 15.956469 15.956127 15.956391 15.957721 15.956148 2.480102 2.471686 2.807336 2.805545 1.439614 1.519288 1.465936 1.450646 1.593027 1.595271 1.470055 1.548528 1.602255 1.455821 1.383211 1.414527 1.609585 1.627157 1.516019 1.533693 1.294256 1.527416 1.522369 1.622513 1.277607 1.286840 1.312620 1.205150 1.354349 1.309932 1.273346 1.350418 1.326296 1.273058 1.596333 1.903168 1.690392 0.920598 1.163879 1.236098 1.203042 1.238306 1.460528 1.131803 1.387132 1.222073 1.183932 1.004444 1.155862 1.319633 1.282739 1.192859 1.438804 1.300560 1.411993 1.338514 1.431715 1.331914 1.750638 1.633092 1.414091 1.204362 1.317208 2.151305 2.229029 1.645735 1.309852 1.530298 2.434270 2.122542 1.411954 1.781209 1.583192 2.101167 1.601688 1.934585 2.067420 2.113592 1.125887 1.104291 1.137580 1.185581 1.152637 1.379595 1.331670 1.236366 1.304226 1.173028 1.339744 1.145050 1.140396 0.986117 1.277632 1.317349 1.448510 1.429252 1.217820 1.124252 1.201052 1.139985 1.239838 1.056063 1.401774 1.447999 1.225671 0.924315 1.001493 1.257614 1.345157 1.539837 1.109104 1.106377 1.335464 1.532003 1.713503 1.147955 1.203795 1.222280 1.629388 1.347362 1.544779 1.371274 1.449916 1.424891 1.439252 1.365572 1.530053 1.551019 1.586870 1.576476 1.658892 1.609980 1.285585 1.518023 1.433336 1.341823 1.400654 1.487796 1.308232 1.480329 1.798864 1.444779 1.627143 1.697987 1.754392 1.186584 1.375676 1.437192 1.928916 1.574812 1.883985 1.580075 2.055002 2.113087 1.853810 2.117418 1.830781 1.756852 1.958420 1.648459 1.999716 1.724521 2.025966 1.816556 2.233351 1.896244 2.064290 1.965423 2.074106 2.243894 2.215416 2.093032 2.302321 2.352843 1.917250 2.079609 2.382158 1.957864 2.066186 2.474915 2.322089 1.951521 2.006079 2.031522 1.955803 1.887769 2.021274 2.368642 2.075100 2.111606 2.924007 2.441605 1.979402 2.173203 2.439879 2.114927 2.090925 2.164482 2.299208 2.317883 2.645453 2.296870 2.516355 2.279821 2.653312 2.707014 2.486991 2.825943 2.699476 2.684065 2.763458 2.868385 3.072014 2.892123 2.858901 2.779763 2.879298 2.911515 2.985190 3.126767 2.905617 2.951172 3.046332 2.887269 2.995054 2.955613 2.861432 2.905014 2.762991 2.582656 2.693050 2.892571 2.918553 2.852146 2.590055 2.747149 2.759590 2.638820 2.782743 2.601765 2.777754 2.605016 2.644117 2.806793 2.693196 2.711923 2.685171 2.644649 2.763822 2.756628 2.791177 2.874339 2.858553 2.784584 2.931085 2.706529 2.696693 2.744983 2.956105 2.912738 2.902824 3.007834 2.926451 2.988553 5.013914 5.101156 5.295646 5.323713 57.409675 57.419414 57.406351 57.412288 57.410245 57.413171 57.409430 57.403987 57.398669 57.396439 57.393732 57.390324 57.398991 57.392195 57.377592 57.393820 57.382379 57.387537 57.381012 57.397853 57.396322 57.382618 105.848510 105.848380 105.840059 105.839710 1.149859598498D+03 PT19141.200S 2017-10-16T14:01:59.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13234 0.85932 0.94636 0.89005 1.04698 1.20944 1.18645 0.23286 0.39861 0.37136 1.13244 0.85923 0.97233 0.83265 1.21437 1.08993 1.11153 0.35407 0.26706 0.38241 1.13232 0.85934 0.94365 0.89347 1.12372 1.12311 1.20068 0.29788 0.32178 0.38189 1.13243 0.85923 0.97087 0.83755 1.16770 1.15839 1.08949 0.38681 0.28103 0.33565 1.17431 0.81406 0.74084 0.42474 0.89855 0.85007 0.84440 -0.01566 0.02589 -0.07560 1.17420 0.81412 0.73375 0.55239 0.91830 0.87049 0.87962 0.09057 0.10036 0.07651 1.17415 0.81413 0.72631 0.58968 0.88548 0.87335 0.93044 0.14077 0.09898 0.15754 1.17420 0.81426 0.72627 0.70671 0.90031 0.92715 0.90563 0.18339 0.22929 0.19102 1.17418 0.81420 0.72290 0.72664 0.89861 0.91014 0.93026 0.16703 0.19653 0.21885 1.17436 0.81398 0.74851 0.50980 0.88000 0.92868 0.81834 0.12062 0.14207 0.25785 1.17456 0.81381 0.80788 0.22532 0.90711 0.81245 0.75732 0.07843 0.10339 0.11407 1.17442 0.81405 0.75674 0.33643 0.88442 0.90489 0.78253 -0.06720 -0.14845 0.10686 1.17417 0.81422 0.72356 0.74099 0.92916 0.89686 0.92054 0.22355 0.18421 0.22551 1.17419 0.81428 0.72610 0.72758 0.89094 0.93332 0.91703 0.16367 0.26487 0.22256 1.17432 0.81408 0.73939 0.70139 0.70642 0.96865 0.94668 0.07067 0.16205 0.19444 1.17435 0.81394 0.75838 0.35601 0.88214 0.91240 0.81525 -0.07883 -0.20730 0.07914 1.17435 0.81381 0.75088 0.59098 0.90024 0.91677 0.80966 0.23883 0.04513 0.21116 1.17439 0.81400 0.75524 0.55464 0.87413 0.94351 0.80221 0.13675 0.20851 0.18376 1.17430 0.81384 0.75414 0.44268 0.89361 0.89179 0.84774 -0.07106 -0.06369 0.08380 1.17438 0.81411 0.75596 0.50995 0.89204 0.91718 0.81558 0.17759 -0.04702 0.19692 1.17437 0.81398 0.75388 0.56806 0.87500 0.93941 0.80627 0.13165 0.12128 0.19362 1.17451 0.81376 0.80450 0.20481 0.78722 0.93059 0.77700 0.13379 0.09935 0.12663 1.17441 0.81410 0.74934 0.62043 0.88534 0.75005 0.95394 0.08701 0.09876 0.17655 1.17427 0.81420 0.72737 0.60724 0.87358 0.89905 0.89962 0.07273 0.12623 0.15010 1.17427 0.81430 0.72361 0.60457 0.87535 0.88825 0.90075 0.08379 0.14320 0.14929 1.17422 0.81431 0.72484 0.69096 0.89227 0.92507 0.90335 0.17150 0.22766 0.19304 0.50725 0.22641 0.50864 0.23067 0.51285 0.25235 0.51304 0.27289 0.51261 0.26216 0.51178 0.26963 0.51349 0.22209 0.51331 0.27515 0.52051 0.24559 0.51224 0.24493 0.51370 0.26184 0.50929 0.26184 0.51167 0.26256 0.51173 0.26624 0.51415 0.25194 0.50543 0.24883 0.51221 0.25277 0.50896 0.19316 0.51723 0.23381 0.51789 0.24544 0.51204 0.21687 0.51142 0.26398 0.51180 0.27773 0.50949 0.25812 0.51553 0.26547 0.51355 0.28297 0.51440 0.28916 0.51676 0.25134 0.51500 0.26271 0.51431 0.26654 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 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 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 -0.273751 -0.216015 -0.277854 -0.219152 0.318404 -0.210304 -0.390835 -0.758233 -0.759345 -0.394204 0.205668 0.455317 -0.832775 -0.834540 -0.478102 0.494528 -0.451819 -0.447125 0.232865 -0.206676 -0.377518 0.147823 -0.309932 -0.344398 -0.357373 -0.717226 0.266344 0.260698 0.234802 0.214073 0.225229 0.218590 0.264413 0.211545 0.233894 0.242827 0.224466 0.228873 0.225775 0.222031 0.233916 0.245740 0.235025 0.297880 0.248962 0.236669 0.271092 0.224597 0.210468 0.232385 0.219006 0.203482 0.196443 0.231908 0.222290 0.219150 0.00000 -10.02448 -9.95890 -9.95242 -9.93177 -9.92990 -9.92604 -9.91912 -9.91874 -9.91817 -9.91643 -9.91612 -9.91459 -9.90939 -9.89947 -9.89764 -9.89431 -9.89145 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0.19324 0.19399 0.19731 0.20024 0.20534 0.20887 0.21071 0.21845 0.22291 0.22632 0.22820 0.22930 0.23275 0.23576 0.24146 0.24331 0.25053 0.25449 0.25714 0.26495 0.26704 0.27209 0.27730 0.28443 0.28721 0.28832 0.29002 0.29605 0.30333 0.30522 0.31075 0.31597 0.31958 0.32752 0.33114 0.33588 0.33700 0.34122 0.34658 0.36120 0.36435 0.36733 0.36903 0.37324 0.37468 0.37713 0.38151 0.38357 0.38975 0.39268 0.40112 0.40692 0.41245 0.41572 0.41881 0.42149 0.42728 0.43345 0.43401 0.44409 0.45254 0.45645 0.46463 0.47019 0.47791 0.48210 0.48876 0.49439 0.50326 0.50645 0.51963 0.52535 0.53458 0.54072 0.54645 0.55225 0.55721 0.57739 0.59177 0.61125 0.62601 0.63172 0.63692 0.64005 0.66077 0.66796 0.68715 0.70372 0.71602 0.73309 0.75296 0.75522 0.77288 0.79518 0.81749 0.82255 0.82840 0.84137 0.85158 0.85462 0.86078 0.86819 0.87936 0.89827 0.89911 0.92434 0.93210 0.94193 0.94580 0.95080 0.96978 0.97789 0.98156 0.98645 0.99953 1.01380 1.01576 1.01987 1.02648 1.04192 1.05780 1.06650 1.06725 1.07946 1.08184 1.09762 1.10505 1.11069 1.11802 1.12813 1.13016 1.13863 1.14568 1.16212 1.16432 1.17929 1.18828 1.19009 1.20237 1.21122 1.21582 1.23905 1.27346 1.28281 1.29383 1.32226 1.32420 1.34875 1.38312 1.39327 1.42224 1.43829 1.48314 1.69570 1.71148 1.76780 1.78782 22.29266 22.34940 22.44353 22.48162 22.48437 22.53093 22.53716 22.56983 22.60156 22.60404 22.60542 22.63279 22.63738 22.64654 22.65696 22.65830 22.66704 22.67186 22.67510 22.70739 22.77103 22.77800 41.52081 41.52410 41.55993 41.57032 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13243 0.85924 0.95001 0.91229 1.12328 1.09413 1.18816 0.34658 0.27030 0.40793 1.13252 0.85916 0.97278 0.86323 1.12008 1.16468 1.09386 0.30376 0.35732 0.40234 1.13239 0.85929 0.94785 0.90576 1.19969 1.01950 1.19769 0.39839 0.23184 0.39100 1.13253 0.85916 0.97415 0.85968 1.06147 1.25532 1.05993 0.33105 0.39146 0.33052 1.17436 0.81410 0.73782 0.43227 0.87157 0.87188 0.82703 0.08714 -0.04788 -0.07941 1.17426 0.81407 0.73339 0.58389 0.84409 0.90777 0.89516 0.05090 0.13664 0.12161 1.17421 0.81413 0.72878 0.58323 0.84274 0.91641 0.90595 0.08031 0.18448 0.14088 1.17424 0.81429 0.72637 0.70866 0.91657 0.90827 0.88838 0.21348 0.20606 0.17846 1.17422 0.81428 0.72408 0.71781 0.91414 0.87287 0.93246 0.19734 0.16308 0.23009 1.17440 0.81401 0.75250 0.49530 0.86800 0.86654 0.87022 0.09274 0.20642 0.12569 1.17466 0.81385 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H H H H H H H H H H H H H H H H H H H H H -0.284358 -0.269732 -0.283388 -0.255282 0.311130 -0.261773 -0.371120 -0.734773 -0.740368 -0.265829 0.268196 0.361383 -0.794783 -0.791308 -0.486954 0.493429 -0.508843 -0.361427 0.224759 -0.223100 -0.353845 0.168833 -0.293508 -0.350694 -0.347472 -0.688569 0.257247 0.259482 0.213587 0.221031 0.223711 0.213035 0.255060 0.211055 0.196186 0.233012 0.220192 0.221397 0.216572 0.218373 0.228105 0.243747 0.222959 0.275906 0.280395 0.235163 0.272752 0.228566 0.202799 0.228679 0.219166 0.203897 0.192316 0.210647 0.218389 0.215973 0.00000 1.26536938e+00 6.09695435e-01 2.53867419e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2162 1.5497 0.6453 3.6280 -153.5364 -152.0786 -151.7737 -0.2614 -0.5001 9.1005 -1.0735 0.3843 0.6892 -0.2614 -0.5001 9.1005 -38.5652 75.1790 19.6721 -1.9913 -98.9426 23.2249 -26.8926 -33.9737 -0.0040 -21.7679 -8749.2072 -11192.1963 -1576.2577 2797.8889 -331.4817 2485.5775 758.9045 -466.0103 585.2105 -3429.3578 -1708.1502 -2231.8185 266.7295 -245.4391 912.3519 0 -1155.7085991 4.918E-9 8.355E-6 -0.7981038,0.2857155,0.5123883,-0.1943498,-0.3718484,6.7660052 C01 [X(C22H30O4)] 1.2653694 0.6096954 0.2538674 @ 0.000012667 0.000007292 0.000021449 -0.000004205 0.000001231 0.000000446 0.000011947 0.000004138 0.000008369 -0.000013897 0.000014005 -0.000022152 -0.000008351 -0.000011919 0.000029284 -0.000003339 0.000011314 -0.000009722 0.000012795 -0.000004299 0.000004202 0.000010516 -0.000010388 -0.000021578 -0.000006866 0.000009787 -0.000010650 -0.000007885 0.000003601 0.000007555 -0.000002781 -0.000014184 -0.000015186 -0.000019982 -0.000002802 -0.000016289 -0.000013900 0.000005027 0.000034918 0.000005714 -0.000000041 -0.000002337 -0.000006735 0.000003099 -0.000006347 -0.000003699 -0.000014212 0.000005385 0.000001885 0.000002826 -0.000000698 -0.000021741 -0.000002301 -0.000021000 0.000005929 0.000016010 -0.000002084 0.000008663 0.000008800 0.000004436 -0.000003789 -0.000004870 -0.000005797 0.000003143 -0.000033161 0.000013494 -0.000003807 0.000003971 -0.000003066 0.000005261 0.000008164 -0.000004487 0.000000888 -0.000006249 -0.000005186 0.000004118 0.000001031 -0.000004199 0.000007238 0.000001519 0.000003121 -0.000008093 -0.000002819 0.000007080 0.000000354 0.000003258 0.000007111 -0.000001904 -0.000001280 0.000006521 -0.000002263 0.000000737 0.000007194 0.000002282 -0.000000270 0.000002410 0.000000928 -0.000003326 0.000002500 0.000003319 -0.000005711 0.000003123 0.000003638 0.000003412 0.000001849 0.000007933 0.000003621 -0.000003978 0.000006799 -0.000010995 -0.000003858 -0.000001751 0.000003107 -0.000000623 -0.000001623 0.000002518 0.000001972 0.000000020 0.000001043 0.000006053 -0.000002461 -0.000005298 0.000010457 0.000003002 0.000002288 0.000003450 0.000000582 0.000006833 -0.000008539 -0.000001669 0.000003762 -0.000001067 0.000009978 0.000002324 0.000005602 -0.000000666 -0.000001077 -0.000000582 0.000000832 0.000000501 -0.000001338 -0.000001558 -0.000001629 -0.000001545 0.000000287 -0.000000153 -0.000001804 0.000003088 0.000004035 -0.000001696 -0.000000249 -0.000001949 -0.000003745 0.000001797 0.000001404 -0.000003917 0.000002259 0.000000625 -0.000004857 0.000001163 -0.000000173 -0.000003288 0.000001993 -0.000000596 -0.000003506 0.000002195 -0.000001580 -0.000002859 328.2329999999998 AuxInfo=1/0/N:26,13,14,8,9,25,24,20,18,21,23,10,17,15,12,16,19,6,7,22,11,5,4,2,3,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,20.3,21.3,23.1,24.1/rA:56OO1OO1CCCCCC3C3C3CCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s16;s16;s17;s18;s19s20;s3s4s19;s3;s23;s24;s25;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s20;s21;s24;s24;s23;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000182896 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H30O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2329999999998 0 1 AuxInfo=1/0/N:26,13,14,8,9,25,24,20,18,21,23,10,17,15,12,16,19,6,7,22,11,5,4,2,3,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,20.3,21.3,23.1,24.1/rA:56OO1OO1CCCCCC3C3C3CCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s16;s16;s17;s18;s19s20;s3s4s19;s3;s23;s24;s25;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s20;s21;s24;s24;s23;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29362.inp" -scrdir="/scratch/" chk=000182896-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 000182896 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 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 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 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 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000223 0.000062 0.081642 0.023070 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.120060e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2211.3444418215 320 744 320 97 97 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 56 56 56 1.00e+00 60 F C22H30O4 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 0 328.2329999999998 AuxInfo=1/0/N:26,13,14,8,9,25,24,20,18,21,23,10,17,15,12,16,19,6,7,22,11,5,4,2,3,1/E:(2,3)(4,5)/CRV:8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,20.3,21.3,23.1,24.1/rA:56OO1OO1CCCCCC3C3C3CCCC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s16;s16;s17;s18;s19s20;s3s4s19;s3;s23;s24;s25;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;s17;s18;s20;s21;s24;s24;s23;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2418686 0.0787325 0.0664943 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= 23436 NPrTT= 118006 LenC2= 17859 LenP2D= 52650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 8.06D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 295 296 297 297 297 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1155.12328876320 -1155.31104953742 -0.187760774219 -1155.37534052128 -0.064290983858 -1154.64202821060 0.733312310679 -1155.65474205181 -1.012713841206 -1155.70476665945 -0.050024607645 -1155.70849047988 -0.003723820427 -1155.70871724318 -0.000226763307 -1155.70877129035 -0.000054047167 -1155.70878454825 -0.000013257899 -1155.70855042457 0.000234123681 -1155.70855621366 -0.000005789085 -1155.70855307312 0.000003140541 -1155.70855670154 -0.000003628421 -1155.70855683918 -0.000000137647 -1155.70855684185 -0.000000002668 -1155.70855684217 -0.000000000315 -1155.70855684222 -0.000000000058 -1155.70855684223 -0.000000000011 -1155.70855684 19 1.149859681867e+03 -7.115479684520e+03 2.598567003989e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330238 IEndB= 330238 NGot= 939524096 MDV= 939313219 LenX= 939313219 LenY= 939210378 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523212 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= 610000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 4.28D+02 1.03D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 2.03D+02 3.69D+00. 168 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 4.66D-01 4.31D-02. 168 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 1.58D-04 7.06D-04. 92 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 1.49D-08 1.13D-05. 4 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 1.47D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 9.71D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 770 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.937 -4.239 267.501 17.441 -27.923 209.410 476.665 4.760 480.343 55.046 -86.701 372.584 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8226.700S 2017-10-16T14:36:39.000+02:00 -18.80350 -18.80151 -18.75724 -18.75300 -10.02778 -10.02447 -9.95891 -9.95241 -9.93178 -9.92990 -9.92605 -9.91913 -9.91874 -9.91817 -9.91644 -9.91613 -9.91459 -9.90938 -9.89946 -9.89763 -9.89431 -9.89144 -9.88919 -9.88815 -9.88557 -9.88270 -1.00356 -0.99807 -0.92657 -0.92116 -0.80397 -0.79343 -0.73045 -0.72952 -0.71716 -0.69848 -0.66984 -0.66264 -0.64919 -0.62579 -0.62315 -0.62051 -0.60233 -0.57712 -0.56867 -0.54512 -0.52711 -0.51234 -0.49877 -0.48960 -0.47612 -0.47106 -0.44569 -0.43798 -0.43159 -0.42374 -0.42195 -0.41020 -0.40770 -0.40541 -0.39946 -0.39560 -0.38870 -0.38274 -0.38112 -0.37622 -0.37470 -0.37429 -0.36444 -0.35528 -0.35077 -0.34971 -0.34175 -0.33837 -0.33530 -0.33419 -0.33000 -0.32638 -0.32342 -0.31970 -0.31733 -0.31041 -0.30887 -0.30071 -0.29724 -0.29113 -0.28638 -0.28516 -0.28143 -0.25441 -0.25218 -0.24505 -0.23811 -0.23580 -0.22819 -0.22355 -0.19046 -0.08737 -0.05474 -0.04865 -0.00701 -0.00329 0.04734 0.06136 0.08161 0.08370 0.08494 0.08923 0.09126 0.09823 0.10036 0.10389 0.10845 0.11009 0.11809 0.12245 0.12462 0.12762 0.12983 0.13424 0.13756 0.13953 0.14123 0.14483 0.14937 0.15247 0.15592 0.16026 0.16219 0.16569 0.16894 0.17381 0.17594 0.17741 0.18209 0.18450 0.18996 0.19324 0.19400 0.19731 0.20024 0.20534 0.20887 0.21070 0.21845 0.22291 0.22633 0.22822 0.22928 0.23275 0.23575 0.24146 0.24330 0.25052 0.25450 0.25714 0.26494 0.26706 0.27210 0.27731 0.28441 0.28720 0.28833 0.29000 0.29604 0.30335 0.30522 0.31073 0.31598 0.31958 0.32753 0.33113 0.33588 0.33700 0.34121 0.34657 0.36117 0.36435 0.36733 0.36902 0.37325 0.37468 0.37711 0.38150 0.38358 0.38971 0.39268 0.40111 0.40694 0.41245 0.41571 0.41879 0.42150 0.42727 0.43348 0.43402 0.44408 0.45251 0.45644 0.46463 0.47019 0.47791 0.48209 0.48875 0.49440 0.50326 0.50645 0.51963 0.52538 0.53457 0.54072 0.54643 0.55224 0.55720 0.57740 0.59178 0.61123 0.62599 0.63167 0.63691 0.64005 0.66074 0.66795 0.68712 0.70374 0.71601 0.73310 0.75294 0.75522 0.77288 0.79517 0.81750 0.82253 0.82841 0.84138 0.85160 0.85464 0.86079 0.86818 0.87937 0.89826 0.89911 0.92434 0.93208 0.94193 0.94580 0.95079 0.96980 0.97789 0.98157 0.98646 0.99953 1.01378 1.01576 1.01986 1.02648 1.04190 1.05780 1.06652 1.06724 1.07946 1.08185 1.09761 1.10505 1.11070 1.11800 1.12811 1.13016 1.13863 1.14569 1.16212 1.16432 1.17930 1.18828 1.19009 1.20238 1.21121 1.21582 1.23905 1.27348 1.28282 1.29383 1.32226 1.32420 1.34871 1.38309 1.39327 1.42220 1.43828 1.48310 1.69570 1.71150 1.76782 1.78783 22.29266 22.34940 22.44353 22.48163 22.48437 22.53093 22.53716 22.56985 22.60155 22.60403 22.60542 22.63280 22.63738 22.64654 22.65697 22.65830 22.66704 22.67186 22.67509 22.70738 22.77103 22.77799 41.52082 41.52410 41.55993 41.57033 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 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 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 -0.284435 -0.269745 -0.283422 -0.255288 0.311041 -0.261830 -0.371239 -0.734641 -0.740322 -0.265817 0.268327 0.361403 -0.794947 -0.791261 -0.486917 0.493410 -0.508990 -0.361511 0.224936 -0.223093 -0.353934 0.168767 -0.293443 -0.350488 -0.347284 -0.688640 0.257236 0.259560 0.213581 0.221011 0.223675 0.213024 0.255056 0.211034 0.196238 0.233050 0.220240 0.221448 0.216561 0.218358 0.228093 0.243749 0.222937 0.276029 0.280427 0.235160 0.272809 0.228483 0.202728 0.228634 0.219151 0.203833 0.192249 0.210644 0.218396 0.215971 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C C C C C C C C C C C C C -0.284435 -0.269745 -0.283422 -0.255288 0.311041 -0.004594 -0.111679 -0.076374 -0.061209 -0.069579 0.268327 0.361403 -0.120209 -0.128250 -0.020231 0.493410 -0.232961 -0.081084 0.224936 0.012067 -0.081125 0.168767 0.154341 0.080724 0.048797 -0.043629 0.00000 -3.06047252e-01 1.37972338e+00 -1.99321108e-01 3.12936862e+02 -4.23879309e+00 2.67500637e+02 1.74411647e+01 -2.79226345e+01 2.09410300e+02 -15.0097 -9.9768 -4.1553 -2.4851 -0.0011 -0.0006 0.0004 9.5497 15.6970 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.2641 6.7345 15.2746 22.6472 23.9400 37.4950 49.9822 61.7171 66.7444 75.3923 93.6820 100.7283 113.6590 122.8878 124.4483 135.9986 158.1469 171.5625 178.6375 186.7120 208.5342 213.2982 223.9790 231.5126 240.3104 273.8798 279.1016 301.1414 311.1321 317.6020 341.2334 360.0589 375.3909 397.2205 413.6328 423.6281 432.6544 434.9968 459.6581 493.2481 504.1155 516.7469 517.4224 584.8538 619.2744 660.8479 678.4376 703.7652 720.9623 724.5448 741.0775 746.3286 762.0085 805.6811 816.3770 829.4145 841.2864 860.7980 866.7056 897.2853 900.9231 923.7909 928.1145 940.5142 949.0003 950.1358 956.4155 964.0777 975.7766 989.3734 991.5980 994.9153 1003.1832 1008.9594 1029.3617 1040.3010 1048.1373 1055.4888 1073.0645 1074.6203 1081.5496 1102.1146 1115.4765 1122.5244 1153.4809 1165.0440 1179.5962 1181.4795 1190.5650 1223.0119 1226.9556 1233.9693 1242.9178 1268.4104 1272.5500 1282.9875 1289.2006 1289.4399 1307.5173 1321.7201 1344.4927 1348.1666 1357.9534 1368.7741 1387.1034 1389.4038 1390.3163 1392.0216 1399.4140 1401.0524 1410.0157 1434.5976 1452.7101 1455.0201 1459.3745 1462.7664 1466.8370 1470.5842 1470.6464 1471.8809 1475.5417 1476.1044 1477.1541 1477.8941 1482.8118 1489.1346 1490.1978 1591.3978 1608.4375 1613.0693 1625.0382 1685.9608 2956.0177 2964.7896 2967.9960 2975.9648 2976.0443 2979.1601 2991.2157 3013.4475 3020.2954 3026.7086 3032.1590 3034.1194 3051.2195 3058.2402 3065.9567 3073.6398 3076.1740 3077.2777 3082.4357 3093.1013 3096.1602 3099.4129 3107.5012 3108.1984 3134.7325 3137.8204 3144.1656 3153.1532 3157.9100 3168.7637 3.2770 3.9086 4.0477 3.2222 4.4853 4.4480 2.8835 2.6612 4.4478 5.9894 3.5644 2.9090 3.0476 3.6304 1.0926 2.5522 3.8473 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