Gaussian 09 GINC-KIMIK2063 CBGUSER 000211544 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 362.27569999999974 0 1 AuxInfo=1/0/N:29,28,10,25,26,8,9,24,19,20,22,27,6,7,11,12,21,16,17,18,23,14,15,13,5,3,4,1,2/E:(4,5)(6,7)(9,10)(13,14)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1/rA:56O1ONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;s8s9;s3;s4s11;s1s4;s13;s5;s14s15;s14;s15;s17;s17;s18;s18;s2s21;s22;s19;s20;s23s24;s25s26;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3404.inp" -scrdir="/scratch/" chk=000211544.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211544 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 14 14 14 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 28 29 29 29 13 23 29 6 7 11 5 12 13 15 8 30 31 9 32 33 10 34 35 10 36 37 38 39 12 40 41 42 43 14 16 17 16 18 44 19 20 21 22 25 45 26 46 23 47 24 48 27 27 49 28 50 28 51 52 53 54 55 56 1.2167 1.3761 1.4481 1.5002 1.5011 1.4976 1.3411 1.4988 1.4465 1.3316 1.5383 1.111 1.1119 1.5373 1.1124 1.1114 1.5337 1.1047 1.1088 1.5338 1.1085 1.1048 1.1054 1.1062 1.544 1.1112 1.1116 1.1161 1.1137 1.4754 1.3628 1.4748 1.4463 1.4839 1.0929 1.4053 1.4061 1.3931 1.4094 1.3966 1.0925 1.3968 1.0882 1.4113 1.0891 1.3937 1.0865 1.3996 1.4003 1.0907 1.3986 1.0892 1.3985 1.0887 1.0838 1.0883 1.0937 1.0936 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 6 6 7 5 5 12 4 3 3 3 8 8 30 3 3 3 9 9 32 6 6 6 10 10 34 7 7 7 10 10 36 8 8 8 9 9 38 3 3 3 12 12 40 4 4 4 11 11 42 1 1 4 13 13 16 5 5 16 14 14 15 14 14 19 15 15 21 17 17 25 17 17 26 18 18 23 18 18 24 2 2 21 22 22 27 19 19 28 20 20 28 23 23 24 25 25 26 2 2 2 54 54 55 2 3 3 3 4 4 4 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 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 29 7 11 11 12 13 13 15 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 10 36 37 36 37 37 9 38 39 38 39 39 12 40 41 40 41 41 11 42 43 42 43 43 4 14 14 16 17 17 16 18 18 15 44 44 19 20 20 21 22 22 25 45 45 26 46 46 23 47 47 24 48 48 21 27 27 27 49 49 28 50 50 28 51 51 24 52 52 26 53 53 54 55 56 55 56 56 117.9253 111.1982 111.1491 110.7667 115.3093 125.1164 119.5508 118.8467 109.6175 112.7505 107.7992 109.8995 109.3993 107.2847 109.6843 107.8972 112.6865 109.7512 109.9506 106.7856 111.1838 109.6388 109.2394 110.5923 109.5459 106.5214 111.0149 109.3546 109.644 109.6225 110.6054 106.4888 109.9116 110.1601 110.1921 110.1772 110.1586 106.1816 106.1649 110.9653 113.6096 109.3189 110.3612 106.4136 110.2076 107.7868 110.0654 110.8322 110.3503 107.5291 117.64 128.1468 114.2079 119.8064 117.9849 122.2087 122.1834 117.7945 120.022 119.8226 121.8323 118.3425 120.5782 119.8929 119.5279 120.1192 119.2388 120.6377 120.0584 119.8703 120.0608 120.062 120.2303 119.7036 118.3958 121.8426 119.7578 119.6743 120.0731 120.2464 112.4173 125.6309 121.9515 121.0972 119.7061 119.1966 120.264 119.7158 120.0195 120.2307 119.8118 119.9573 118.2426 121.7254 120.0317 119.8495 120.0724 120.0773 110.3578 110.3506 101.6923 112.0387 110.9567 110.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 29 29 23 23 23 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 12 13 5 5 5 13 13 13 5 5 12 12 4 4 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 3 3 3 40 40 40 41 41 41 1 1 4 4 13 13 17 17 13 13 16 16 5 5 18 18 5 5 16 16 14 14 20 20 14 14 19 19 15 15 22 22 15 15 21 21 17 17 45 45 17 17 46 46 18 18 47 47 18 18 48 48 2 2 21 21 22 22 49 49 19 19 50 50 20 20 51 51 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 23 23 29 29 29 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 5 5 12 12 12 12 12 12 13 13 13 13 15 15 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 21 27 54 55 56 8 30 31 8 30 31 9 32 33 9 32 33 12 40 41 12 40 41 15 15 11 42 43 11 42 43 1 14 1 14 16 18 10 34 35 10 34 35 10 34 35 10 36 37 10 36 37 10 36 37 9 38 39 9 38 39 9 38 39 8 38 39 8 38 39 8 38 39 4 42 43 4 42 43 4 42 43 16 17 16 17 15 44 15 44 19 20 19 20 14 44 14 44 21 22 21 22 25 45 25 45 26 46 26 46 23 47 23 47 24 48 24 48 28 50 28 50 28 51 28 51 2 27 2 27 27 49 27 49 24 52 24 52 23 52 23 52 26 53 26 53 25 53 25 53 -179.4375 0.7847 61.8413 -62.5268 179.6399 59.8906 -62.8815 178.8884 -176.2057 61.0222 -57.2079 -60.0973 -179.6148 62.7447 175.7819 56.2645 -61.3761 144.0507 25.37 -94.4796 -91.8005 149.5188 29.6692 -178.8162 -0.5942 93.0368 -145.8945 -28.8984 -85.2913 35.7773 152.7734 178.7629 -0.4612 -3.0849 177.691 0.8146 -179.2655 -57.2898 -179.8917 63.7271 67.157 -55.4448 -171.826 -175.2959 62.1023 -54.279 57.5304 -63.5501 -179.9608 175.905 54.8246 -61.5861 -66.9161 172.0034 55.5927 55.1173 176.7038 -66.4669 177.1672 -61.2462 55.5831 -65.7196 55.867 172.6963 -55.1852 -176.7615 66.4189 65.7375 -55.8389 -172.6584 -177.1353 61.2884 -55.5311 174.7079 55.4766 -63.5257 -65.5317 175.2369 56.2347 51.1792 -68.0522 172.9456 -177.7921 2.233 1.3338 -178.6411 -1.1882 178.2125 178.7856 -1.8137 -40.3643 140.0007 139.6614 -39.9735 0.085 -179.3365 -179.8332 0.7453 53.1269 -127.6223 -126.9514 52.2995 -178.6658 2.51 0.9705 -177.8537 178.8081 -1.9295 -0.8307 178.4317 179.0419 -1.6729 -0.1983 179.0869 -179.1143 1.7932 0.1325 -178.96 -0.3979 179.9006 178.424 -1.2774 0.1171 179.9487 -179.1492 0.6823 -179.794 -0.0068 0.9055 -179.3074 0.1444 -179.7887 179.2353 -0.6978 -179.9693 -0.179 0.2728 -179.937 -0.3406 179.8655 179.5928 -0.2011 -0.3209 -179.9887 179.3797 -0.2882 0.4613 -179.8708 -179.3699 0.2979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 323 336 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= 26106 NPrTT= 133045 LenC2= 19882 LenP2D= 58944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 7.19D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00240 0.00392 0.00490 0.00528 0.00547 0.00754 0.00778 0.01035 0.01060 0.01208 0.01440 0.01550 0.01663 0.01750 0.01867 0.01923 0.01983 0.01994 0.02005 0.02020 0.02038 0.02043 0.02068 0.02077 0.02090 0.02094 0.02100 0.02104 0.02109 0.02121 0.02122 0.02124 0.02134 0.02135 0.02138 0.02289 0.02858 0.03943 0.04118 0.04241 0.04264 0.04444 0.04666 0.04891 0.04987 0.05299 0.05477 0.05495 0.05836 0.06142 0.06621 0.07913 0.07926 0.07970 0.08401 0.08792 0.08846 0.09013 0.09118 0.09223 0.09951 0.10602 0.11969 0.12336 0.12451 0.12520 0.14617 0.15032 0.15350 0.15790 0.15936 0.15991 0.15999 0.15999 0.16000 0.16002 0.16018 0.16037 0.16050 0.16081 0.16503 0.18139 0.20236 0.21352 0.21817 0.21985 0.22029 0.22119 0.22400 0.22980 0.23393 0.23520 0.23723 0.24572 0.24927 0.25011 0.25026 0.25156 0.25429 0.26375 0.27452 0.27978 0.28213 0.28292 0.28689 0.29258 0.30851 0.31786 0.32046 0.32106 0.32272 0.32370 0.32412 0.32460 0.32477 0.32549 0.32602 0.32681 0.32727 0.32754 0.32847 0.33011 0.33100 0.33164 0.33180 0.33893 0.34398 0.34413 0.34451 0.34568 0.34742 0.34884 0.34923 0.34971 0.35010 0.35054 0.35168 0.35312 0.35460 0.35738 0.37422 0.37801 0.39453 0.41027 0.41252 0.41590 0.42131 0.44409 0.44647 0.45287 0.45671 0.45785 0.46139 0.46212 0.46929 0.48070 0.49265 0.51779 0.52543 0.58397 0.85684 RFO step: Lambda=-2.74950072D-08. 1 2 0.00078770 0.00000031 0.00000020 0.00000001 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 2.40815 2.65247 2.76757 2.80511 2.80946 2.79219 2.58685 2.80091 2.71083 2.55632 2.91647 2.12178 2.09018 2.91311 2.08783 2.12095 2.92281 2.09248 2.09236 2.92198 2.09221 2.09212 2.09106 2.09767 2.93078 2.08938 2.10871 2.07933 2.07816 2.79136 2.63594 2.80785 2.71335 2.81596 2.06583 2.69249 2.69464 2.67350 2.69210 2.66631 2.06340 2.66231 2.07129 2.67017 2.06509 2.66102 2.06776 2.68034 2.67100 2.07047 2.67104 2.07045 2.67426 2.07055 2.06686 2.07059 2.09310 2.09306 2.07831 2.05333 1.94832 1.99012 1.96436 2.00170 2.22053 2.05991 2.04698 1.93136 1.94431 1.89174 1.90092 1.92071 1.87397 1.93631 1.90165 1.92877 1.92784 1.90534 1.86261 1.93461 1.90959 1.89503 1.93195 1.91089 1.88060 1.92953 1.89883 1.90948 1.91383 1.93112 1.88011 1.92378 1.92802 1.90692 1.93049 1.90645 1.86711 1.91915 1.90861 1.95917 1.89498 1.90305 1.87744 1.94773 1.87717 1.87914 1.91440 1.92130 1.92342 2.07628 2.21479 1.99211 2.05943 2.10318 2.12057 2.11176 2.02935 2.14196 2.13498 2.07789 2.06922 2.12534 2.09534 2.06231 2.08967 2.11729 2.07621 2.10405 2.08001 2.09905 2.11393 2.09108 2.07750 2.10458 2.09577 2.08284 2.09487 2.11003 2.07803 2.00784 2.17112 2.10421 2.11591 2.08682 2.08044 2.10587 2.08349 2.09381 2.09655 2.09023 2.09632 2.07056 2.12077 2.09185 2.08341 2.10086 2.09885 1.94470 1.94422 1.83360 1.91261 1.91349 1.91369 3.13364 -0.00334 1.07425 -1.06752 -3.13823 1.03304 -1.08445 3.14068 -2.99983 1.16587 -0.89218 -1.03733 3.11983 1.07859 2.98200 0.85597 -1.18526 2.55864 0.47947 -1.60275 -1.48235 2.72166 0.63944 -3.11925 -0.02823 1.57823 -2.60450 -0.53201 -1.51775 0.58271 2.65520 -3.11486 0.02937 -0.02533 3.11890 -0.00026 -3.12604 -0.98387 -3.11925 1.11576 1.15906 -0.97632 -3.02449 -3.07421 1.07360 -0.97457 0.98555 -1.11700 3.11649 3.09620 0.99364 -1.05605 -1.14410 3.03653 0.98684 0.94059 3.07933 -1.15444 3.06289 -1.08155 0.96786 -1.14958 0.98916 3.03857 -0.93909 -3.07638 1.15623 1.15448 -0.98281 -3.03338 -3.05727 1.08862 -0.96195 2.98980 0.91132 -1.20792 -1.20589 2.99882 0.87958 0.83483 -1.24364 2.92030 -3.14129 -0.00338 -0.00259 3.13533 -0.02268 3.06783 3.12263 -0.07005 -0.49432 2.66895 2.64346 -0.47645 0.02537 -3.06538 -3.13307 0.05937 0.27174 -2.86530 -2.85375 0.29240 -3.09628 0.05876 0.02403 -3.10411 3.10241 -0.07873 -0.01828 3.08377 3.14117 0.00060 -0.00488 3.13774 -3.14034 0.02579 0.00578 -3.11128 -0.01277 3.13496 3.11523 -0.02023 0.00105 3.12927 -3.10130 0.02692 -3.13782 -0.00065 0.00275 3.13992 -0.00117 -3.13688 3.11634 -0.01937 -3.14120 -0.00090 0.00525 -3.13764 -0.00434 3.13852 3.13139 -0.00893 -0.00494 -3.13383 3.13048 0.00159 0.01075 3.13966 -3.11742 0.01149 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00005 0.00000 -0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00022 -0.00031 -0.00027 -0.00030 -0.00003 -0.00023 0.00007 -0.00014 0.00007 0.00009 -0.00007 -0.00006 -0.00007 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 0.00002 0.00002 0.00003 0.00006 0.00006 0.00006 0.00003 0.00002 0.00003 -0.00002 -0.00004 -0.00004 -0.00003 -0.00005 -0.00004 -0.00003 -0.00005 -0.00005 0.00004 0.00006 0.00006 0.00004 0.00006 0.00006 0.00002 0.00004 0.00004 -0.00011 -0.00010 -0.00010 -0.00023 -0.00022 -0.00022 -0.00022 -0.00021 -0.00022 -0.00001 -0.00004 0.00021 0.00018 -0.00009 -0.00003 -0.00005 0.00000 -0.00048 -0.00053 -0.00051 -0.00057 -0.00007 -0.00012 -0.00009 -0.00015 -0.00034 -0.00034 -0.00031 -0.00032 -0.00001 -0.00001 0.00004 0.00004 0.00002 0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00003 0.00000 -0.00004 -0.00008 -0.00004 -0.00009 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 0.00007 0.00006 0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 2.40822 2.65247 2.76757 2.80511 2.80947 2.79219 2.58698 2.80089 2.71073 2.55632 2.91648 2.12177 2.09018 2.91311 2.08783 2.12093 2.92281 2.09248 2.09236 2.92198 2.09221 2.09213 2.09107 2.09767 2.93079 2.08937 2.10872 2.07933 2.07815 2.79130 2.63592 2.80785 2.71336 2.81602 2.06582 2.69247 2.69462 2.67347 2.69213 2.66631 2.06342 2.66232 2.07129 2.67020 2.06508 2.66099 2.06775 2.68030 2.67103 2.07047 2.67105 2.07045 2.67425 2.07055 2.06686 2.07060 2.09309 2.09306 2.07832 2.05329 1.94826 1.99004 1.96436 2.00167 2.22050 2.05997 2.04697 1.93135 1.94432 1.89173 1.90093 1.92072 1.87396 1.93631 1.90170 1.92878 1.92781 1.90533 1.86260 1.93460 1.90959 1.89504 1.93195 1.91088 1.88060 1.92954 1.89882 1.90949 1.91383 1.93112 1.88010 1.92377 1.92802 1.90694 1.93048 1.90646 1.86710 1.91920 1.90853 1.95921 1.89489 1.90312 1.87746 1.94772 1.87714 1.87916 1.91446 1.92128 1.92340 2.07634 2.21471 1.99213 2.05950 2.10309 2.12059 2.11178 2.02931 2.14198 2.13492 2.07786 2.06930 2.12526 2.09534 2.06238 2.08967 2.11727 2.07624 2.10402 2.08001 2.09908 2.11389 2.09104 2.07759 2.10454 2.09581 2.08284 2.09486 2.11000 2.07806 2.00783 2.17111 2.10424 2.11590 2.08685 2.08042 2.10584 2.08353 2.09379 2.09654 2.09025 2.09632 2.07056 2.12077 2.09185 2.08345 2.10082 2.09884 1.94470 1.94420 1.83359 1.91262 1.91349 1.91369 3.13372 -0.00328 1.07418 -1.06760 -3.13829 1.03313 -1.08437 3.14078 -2.99986 1.16583 -0.89221 -1.03740 3.11976 1.07851 2.98209 0.85606 -1.18518 2.55804 0.47899 -1.60321 -1.48311 2.72103 0.63882 -3.11926 -0.02815 1.57800 -2.60469 -0.53223 -1.51806 0.58244 2.65490 -3.11489 0.02914 -0.02526 3.11877 -0.00018 -3.12595 -0.98394 -3.11931 1.11569 1.15900 -0.97638 -3.02455 -3.07426 1.07354 -0.97463 0.98558 -1.11698 3.11652 3.09626 0.99370 -1.05598 -1.14407 3.03655 0.98687 0.94057 3.07929 -1.15448 3.06287 -1.08160 0.96781 -1.14961 0.98911 3.03853 -0.93905 -3.07632 1.15629 1.15452 -0.98275 -3.03332 -3.05725 1.08867 -0.96190 2.98969 0.91122 -1.20802 -1.20612 2.99860 0.87936 0.83461 -1.24386 2.92009 -3.14130 -0.00342 -0.00237 3.13551 -0.02276 3.06780 3.12258 -0.07005 -0.49480 2.66842 2.64295 -0.47702 0.02530 -3.06550 -3.13316 0.05922 0.27140 -2.86564 -2.85406 0.29208 -3.09629 0.05875 0.02407 -3.10407 3.10243 -0.07870 -0.01831 3.08374 3.14119 0.00059 -0.00485 3.13774 -3.14038 0.02571 0.00574 -3.11137 -0.01280 3.13494 3.11520 -0.02024 0.00105 3.12926 -3.10130 0.02691 -3.13784 -0.00065 0.00276 3.13995 -0.00115 -3.13686 3.11641 -0.01931 -3.14120 -0.00091 0.00523 -3.13767 -0.00434 3.13854 3.13140 -0.00891 -0.00494 -3.13381 3.13047 0.00159 0.01076 3.13966 -3.11740 0.01149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000007 0.003883 0.000788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.305650e-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 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 26 27 28 29 29 29 13 23 29 6 7 11 5 12 13 15 8 30 31 9 32 33 10 34 35 10 36 37 38 39 12 40 41 42 43 14 16 17 16 18 44 19 20 21 22 25 45 26 46 23 47 24 48 27 27 49 28 50 28 51 52 53 54 55 56 1.2743 1.4036 1.4645 1.4844 1.4867 1.4776 1.3689 1.4822 1.4345 1.3527 1.5433 1.1228 1.1061 1.5415 1.1048 1.1224 1.5467 1.1073 1.1072 1.5462 1.1071 1.1071 1.1065 1.11 1.5509 1.1056 1.1159 1.1003 1.0997 1.4771 1.3949 1.4858 1.4358 1.4901 1.0932 1.4248 1.4259 1.4148 1.4246 1.4109 1.0919 1.4088 1.0961 1.413 1.0928 1.4081 1.0942 1.4184 1.4134 1.0956 1.4135 1.0956 1.4152 1.0957 1.0937 1.0957 1.1076 1.1076 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 6 6 7 5 5 12 4 3 3 3 8 8 30 3 3 3 9 9 32 6 6 6 10 10 34 7 7 7 10 10 36 8 8 8 9 9 38 3 3 3 12 12 40 4 4 4 11 11 42 1 1 4 13 13 16 5 5 16 14 14 15 14 14 19 15 15 21 17 17 25 17 17 26 18 18 23 18 18 24 2 2 21 22 22 27 19 19 28 20 20 28 23 23 24 25 25 26 2 2 2 54 54 55 2 3 3 3 4 4 4 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 14 14 14 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 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 29 7 11 11 12 13 13 15 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 10 36 37 36 37 37 9 38 39 38 39 39 12 40 41 40 41 41 11 42 43 42 43 43 4 14 14 16 17 17 16 18 18 15 44 44 19 20 20 21 22 22 25 45 45 26 46 46 23 47 47 24 48 48 21 27 27 27 49 49 28 50 50 28 51 51 24 52 52 26 53 53 54 55 56 55 56 56 117.6469 111.6305 114.0252 112.5495 114.6891 127.2269 118.0239 117.2832 110.6586 111.401 108.3884 108.915 110.0486 107.3706 110.9425 108.9567 110.5106 110.4569 109.1679 106.7199 110.8449 109.4113 108.5772 110.6927 109.486 107.7506 110.5538 108.7948 109.4051 109.6543 110.6451 107.7223 110.2246 110.4677 109.2586 110.609 109.2315 106.9773 109.9594 109.3553 112.2522 108.5743 109.0368 107.5694 111.5966 107.5539 107.6668 109.6873 110.0825 110.2037 118.962 126.8981 114.1397 117.9967 120.5033 121.4996 120.9949 116.2734 122.7251 122.3255 119.0542 118.5574 121.773 120.054 118.1618 119.7295 121.3118 118.9581 120.5531 119.1756 120.2668 121.1194 119.8103 119.0322 120.5836 120.0785 119.3379 120.0271 120.8957 119.0625 115.0406 124.3963 120.5625 121.2328 119.5658 119.2005 120.6572 119.3754 119.9665 120.1237 119.7614 120.1104 118.6344 121.5113 119.8542 119.3707 120.3702 120.255 111.4229 111.3956 105.0575 109.5845 109.6347 109.6463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 29 29 23 23 23 7 7 7 11 11 11 6 6 6 11 11 11 6 6 6 7 7 7 12 13 5 5 5 13 13 13 5 5 12 12 4 4 3 3 3 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 3 3 3 40 40 40 41 41 41 1 1 4 4 13 13 17 17 13 13 16 16 5 5 18 18 5 5 16 16 14 14 20 20 14 14 19 19 15 15 22 22 15 15 21 21 17 17 45 45 17 17 46 46 18 18 47 47 18 18 48 48 2 2 21 21 22 22 49 49 19 19 50 50 20 20 51 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 23 23 29 29 29 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 5 5 12 12 12 12 12 12 13 13 13 13 15 15 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 23 23 23 23 24 24 24 24 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 21 27 54 55 56 8 30 31 8 30 31 9 32 33 9 32 33 12 40 41 12 40 41 15 15 11 42 43 11 42 43 1 14 1 14 16 18 10 34 35 10 34 35 10 34 35 10 36 37 10 36 37 10 36 37 9 38 39 9 38 39 9 38 39 8 38 39 8 38 39 8 38 39 4 42 43 4 42 43 4 42 43 16 17 16 17 15 44 15 44 19 20 19 20 14 44 14 44 21 22 21 22 25 45 25 45 26 46 26 46 23 47 23 47 24 48 24 48 28 50 28 50 28 51 28 51 2 27 2 27 27 49 27 49 24 52 24 52 23 52 23 52 26 53 26 53 25 53 25 179.5441 -0.1915 61.5499 -61.1647 -179.8072 59.1888 -62.1345 179.948 -171.8774 66.7993 -51.1182 -59.4348 178.7528 61.7987 170.856 49.0436 -67.9105 146.5995 27.4714 -91.8308 -84.9323 155.9396 36.6375 -178.7198 -1.6176 90.4259 -149.2267 -30.482 -86.9605 33.3869 152.1316 -178.4685 1.6827 -1.4512 178.7 -0.0147 -179.1091 -56.3717 -178.7199 63.9285 66.4092 -55.939 -173.2906 -176.139 61.5128 -55.8388 56.4681 -63.9995 178.5619 177.3992 56.9316 -60.507 -65.552 173.9803 56.5418 53.8919 176.4327 -66.1448 175.4908 -61.9683 55.4541 -65.866 56.6748 174.0973 -53.8058 -176.2636 66.2473 66.147 -56.3108 -173.7999 -175.1686 62.3736 -55.1156 171.3026 52.2147 -69.2087 -69.0923 171.8198 50.3963 47.8325 -71.2554 167.3211 -179.9829 -0.1936 -0.1483 179.641 -1.2994 175.7735 178.9136 -4.0135 -28.3224 152.9194 151.4593 -27.2988 1.4536 -175.6331 -179.5116 3.4016 15.5694 -164.1694 -163.5078 16.7533 -177.4037 3.3666 1.3771 -177.8526 177.7549 -4.5107 -1.0476 176.6868 179.9756 0.0341 -0.2794 179.7792 -179.9282 1.4776 0.3309 -178.2632 -0.7316 179.6198 178.4896 -1.1589 0.0603 179.2942 -177.6914 1.5424 -179.7841 -0.0374 0.1578 179.9044 -0.067 -179.7298 178.5529 -1.1099 -179.9774 -0.0516 0.3008 -179.7734 -0.2488 179.8241 179.4152 -0.5119 -0.283 -179.5553 179.3635 0.0912 0.6161 179.8893 -178.6151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 362.27569999999974 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-0.09537 0.66005 0.13212 -0.07246 0.48787 0.37089 0.06071 0.65718 -0.39297 -0.32891 0.52146 0.09230 0.06753 -0.08930 0.29162 -0.31900 0.11464 -0.32046 -0.08287 0.04353 0.03723 -0.19839 0.01436 0.05379 -0.41163 -0.03698 0.15854 -0.00954 0.09786 -0.03475 0.42065 -0.27767 0.26639 0.14361 -0.16583 0.03091 -0.05689 0.09134 0.38153 -0.09086 -0.06643 -0.04335 0.17246 0.23025 -0.08062 0.22441 -0.18010 0.29783 -0.03968 0.01471 -0.14679 0.02509 0.05718 0.06038 0.05306 -0.40635 -1.58504 0.10575 -0.06423 -0.06647 0.11822 -0.01586 -0.25264 0.02493 -0.14190 0.02502 -0.25459 0.00567 -0.19810 -0.03439 -0.13569 0.14318 0.03123 -0.05541 0.02799 -0.37211 0.58527 -0.22381 0.04428 -0.10739 -0.23057 0.97958 0.29715 -1.86856 0.57071 -0.45056 -0.32191 -0.22486 -0.55474 -0.00682 0.11135 -0.15364 -0.26978 -0.42265 -0.24717 0.98286 -0.19435 0.33553 -0.08660 0.11976 0.12736 0.39422 -0.78581 0.18497 -0.45086 0.20403 -0.05794 0.34820 0.03514 -0.10762 -0.01083 -0.05054 0.05817 -0.00257 -0.01845 -0.25729 -0.02385 -0.00408 -0.00891 0.00334 -0.12244 0.02235 0.02066 -0.02812 0.00088 0.00057 0.00864 -0.00217 -0.01204 0.02676 -0.00232 0.01451 0.00047 -0.00037 0.00656 -0.00271 -0.04429 -0.00893 -0.03273 0.02891 -0.00406 -0.00094 0.00059 -0.00489 0.00034 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1.7113 -2.7228 1.6754 3.6262 -153.7994 -145.6808 -166.6257 -8.0600 3.1004 -0.5679 1.5693 9.6878 -11.2570 -8.0600 3.1004 -0.5679 37.9577 -153.7778 -4.8565 151.4696 25.3077 43.4374 30.5457 18.3039 -33.0334 3.0217 -12153.6231 -8177.0358 -955.4430 898.3098 99.9371 460.5927 -71.8396 53.3437 -223.0461 -3316.1000 -2169.6838 -1816.3440 -30.4167 -29.1920 295.0657 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.27569999999974 AuxInfo=1/0/N:29,28,10,25,26,8,9,24,19,20,22,27,6,7,11,12,21,16,17,18,23,14,15,13,5,3,4,1,2/E:(4,5)(6,7)(9,10)(13,14)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1/rA:56O1ONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;s8s9;s3;s4s11;s1s4;s13;s5;s14s15;s14;s15;s17;s17;s18;s18;s2s21;s22;s19;s20;s23s24;s25s26;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1298135 0.1016792 0.0589552 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= 317 317 317 317 317 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 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= 26106 NPrTT= 133045 LenC2= 19857 LenP2D= 58791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 6.72D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 318 318 318 318 318 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1243.23840794252 -1243.03897322989 0.199434712634 -1243.52459925047 -0.485626020578 -1243.62514026297 -0.100541012508 -1243.74763954586 -0.122499282884 -1243.76087425595 -0.013234710098 -1243.76377692491 -0.002902668953 -1243.76409377383 -0.000316848927 -1243.76422720437 -0.000133430535 -1243.76394497953 0.000282224843 -1243.76395742710 -0.000012447570 -1243.76395021893 0.000007208166 -1243.76395902304 -0.000008804111 -1243.76395945071 -0.000000427666 -1243.76395946344 -0.000000012729 -1243.76395946431 -0.000000000868 -1243.76395946441 -0.000000000108 -1243.76395946453 -0.000000000121 -1243.76395946 18 1.238499552618e+03 -7.991849579487e+03 2.961494283733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377798 IEndB= 377798 NGot= 402653184 MDV= 402410707 LenX= 402410707 LenY= 402291930 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. 6.73267836e-01 -1.07125161e+00 6.59163332e-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 7 7 7 6 6 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 -0.032319915 0.070150782 -0.011828598 -0.003858228 -0.004300133 -0.009885389 0.003712794 0.004421383 0.019768629 -0.004156873 0.008825034 -0.005847617 -0.006158010 -0.023551135 -0.002486898 -0.000180259 -0.006719193 -0.011053595 0.002316039 -0.005952470 -0.012836345 -0.002851726 -0.005847689 0.002089551 0.000343263 0.005033042 -0.004703912 -0.005926684 0.001330745 -0.001210528 -0.004349839 -0.003905582 -0.008913550 0.007610058 0.004390609 -0.005698287 0.019295292 -0.062182698 0.006360868 -0.007283843 0.021533888 -0.003167562 0.015868675 0.004072311 0.005031334 -0.002939045 -0.026509359 0.005744101 -0.006833588 -0.008608592 -0.000430973 -0.006398137 0.012941137 -0.001175101 -0.007671529 0.003468760 -0.008172879 0.003935570 -0.003405382 0.002808644 0.000622896 -0.003282479 0.004272396 0.003458354 0.003417289 0.002712320 -0.007723627 0.008883031 -0.008365621 0.006215202 -0.001445707 0.009846762 -0.001574041 0.006689918 -0.006970078 0.007290338 -0.000926441 0.007888094 0.001732423 -0.004593088 0.000681951 0.006179125 0.008819431 0.000725980 -0.006997098 0.002071087 -0.011864135 0.000917586 0.004095436 0.003783537 0.000100158 0.003415554 -0.000087367 -0.001947773 -0.001142059 0.003359514 0.000314670 -0.000157567 0.005543597 -0.000751545 -0.000685216 0.002227504 0.001899384 0.001043736 0.000226328 0.001162738 -0.000959325 0.001249684 0.000245141 0.002198544 0.000632242 -0.001110042 -0.000040433 -0.000526885 0.001549328 0.000799535 0.002136712 -0.002546603 0.001012612 -0.003923678 -0.001396976 0.002541111 -0.001165914 0.001816277 -0.004313188 0.008126010 0.006935869 0.004723377 0.006681471 0.001254637 0.000735912 -0.000896144 0.000332339 -0.000376860 -0.000001424 -0.000438230 -0.004117361 0.003406337 -0.000792363 0.000132287 -0.001998842 0.000445314 0.004283936 0.004096290 0.001615919 -0.000831636 0.003115443 -0.000331078 0.003224961 -0.002847763 0.003144592 0.000376951 0.003722851 0.002565199 -0.006380583 0.000639763 0.002900554 0.004217564 0.000701136 -0.000647974 -0.006866352 0.006202710 0.008359650 -0.004075749 0.001384678 0.003045639 -0.007673687 0.000892646 0.070150782 0.009825884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1243.78322486348 -1243.78324336593 -0.000018502458 -1243.78324312350 0.000000242435 -1243.78324343960 -0.000000316102 -1243.78324345823 -0.000000018626 -1243.78324346528 -0.000000007057 -1243.78324346680 -0.000000001514 -1243.78324346684 -0.000000000044 -1243.78324346689 -0.000000000045 -1243.78324347 9 1.237523119773e+03 -7.964253486680e+03 2.948169226509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377798 IEndB= 377798 NGot= 402653184 MDV= 402410707 LenX= 402410707 LenY= 402291930 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 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V V V V V V -18.794507 -18.734107 -14.085181 -14.047522 -13.981063 -10.005379 -9.968405 -9.957333 -9.953545 -9.942439 -9.930704 -9.926917 -9.926863 -9.924975 -9.916535 -9.914530 -9.912058 -9.911845 -9.910847 -9.910515 -9.910468 -9.908137 -9.906860 -9.905954 -9.903188 -9.902184 -9.884372 -9.883802 -9.882087 -0.974154 -0.970305 -0.925281 -0.834935 -0.804047 -0.786026 -0.772904 -0.747042 -0.716452 -0.697458 -0.690369 -0.679409 -0.677353 -0.670667 -0.662281 -0.635960 -0.613160 -0.603841 -0.577973 -0.558652 -0.552433 -0.549978 -0.540124 -0.529919 -0.525710 -0.491538 -0.485502 -0.481904 -0.464284 -0.450679 -0.441883 -0.433192 -0.427934 -0.418550 -0.415630 -0.415001 -0.411820 -0.408954 -0.402037 -0.392724 -0.389874 -0.383876 -0.379005 -0.376792 -0.373627 -0.370063 -0.366339 -0.353757 -0.351829 -0.346763 -0.344316 -0.338193 -0.330323 -0.329331 -0.325632 -0.323991 -0.321494 -0.310838 -0.302753 -0.298314 -0.293282 -0.288378 -0.282108 -0.276995 -0.273616 -0.264772 -0.262546 -0.258478 -0.245207 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22.487187 22.509784 22.538753 22.544337 22.549654 22.554082 22.592308 22.594199 22.608602 22.620871 22.629528 22.658042 22.671762 22.677516 22.680384 22.682480 22.706541 22.724478 22.753408 22.781288 22.785827 31.452027 31.551468 31.561881 41.555521 41.584120 29.116492 29.117342 22.045560 22.045527 22.049189 15.955198 15.956519 15.952787 15.958327 15.953106 15.951931 15.956481 15.954201 15.954228 15.957832 15.955452 15.954345 15.954663 15.955730 15.958642 15.955982 15.954421 15.955565 15.958217 15.954132 15.952882 15.958684 15.957694 15.957737 2.071477 2.537796 2.488042 1.696191 1.732921 1.535037 1.665618 1.716041 1.419960 1.661279 1.633795 1.637749 1.609790 1.443213 1.671498 1.631333 1.617284 1.711196 1.569493 1.497714 1.410709 1.459800 1.529478 1.624698 1.519328 1.338653 1.289619 1.246741 1.219467 1.218690 1.457936 1.283862 1.377832 1.332221 1.226537 1.226294 1.189921 1.352879 1.392425 1.516414 1.130689 1.194097 1.305068 1.296732 1.241478 1.360004 1.210905 1.249481 1.424613 1.253345 1.584391 1.361144 1.347617 1.287299 1.265430 1.385508 1.483627 1.478987 1.371283 1.233836 1.144473 1.408537 2.082639 1.412473 1.123734 1.388816 1.388314 2.012029 1.393967 1.154001 1.223070 2.313649 1.707017 1.797535 1.675970 1.707040 1.653653 1.585308 1.404623 1.582318 1.780050 1.918101 1.908550 1.261636 1.564238 1.190554 1.602173 1.127397 1.199641 1.736533 1.491024 1.477792 1.273757 1.408804 1.751391 1.444668 1.154581 1.315542 1.319636 1.247453 1.266122 1.180318 1.463564 1.447832 1.228870 1.638451 1.218997 1.193387 1.395287 1.444874 1.428118 1.649009 1.672635 1.495444 1.397425 1.592682 1.397834 1.608455 1.408313 1.289239 1.109181 1.272202 1.297395 1.144776 1.233521 1.291379 1.117671 1.227358 1.341873 1.622526 1.281896 1.549092 1.393609 1.504482 1.562010 1.436033 1.575314 1.298863 1.538900 1.354071 1.476007 1.955685 1.696489 1.335843 2.173260 1.655308 1.519546 1.556048 1.657762 2.018527 1.503738 1.854694 1.611297 1.736008 1.755344 1.445316 1.721563 1.718300 1.964687 1.621824 1.712314 1.818746 1.614513 1.726337 1.765379 1.586562 1.657732 1.749618 1.867621 1.692714 2.015527 2.092809 1.978921 2.201642 2.049876 1.708648 1.879811 2.228309 1.878475 1.945434 2.484755 2.454067 2.002179 2.106010 1.865958 2.133547 1.642352 2.226951 2.193217 2.141163 1.893320 1.990355 1.897624 2.111169 2.442945 2.092121 2.462233 2.125523 2.242022 2.173383 2.334576 2.530513 2.734817 2.578979 2.365749 2.895893 2.379980 2.431591 2.180654 2.248659 2.021980 2.016683 2.263339 2.170442 2.043922 2.427672 2.531719 2.279715 2.422310 2.634997 2.502567 2.304421 2.447876 2.836110 2.507682 2.895180 2.458761 2.564344 2.831748 2.617663 2.866569 2.815535 2.810673 2.876103 2.750884 2.906098 2.961592 2.819102 2.940344 2.808454 2.922317 3.003519 2.990339 2.982676 2.928248 2.896374 2.900520 2.655564 2.803637 2.924283 2.715205 2.890667 2.768062 2.674812 2.779141 2.702380 2.716096 2.596315 2.732098 2.648662 2.836742 2.730113 2.726680 2.722627 2.791240 2.838379 2.900654 2.899053 2.703596 2.715326 2.868164 2.749646 2.856560 2.845573 2.910574 3.159027 2.789043 2.840652 2.923189 2.927651 2.937381 3.836024 4.154648 3.775623 5.115329 5.385249 57.412599 57.407064 57.409471 57.408962 57.390582 57.416064 57.405650 57.414000 57.406645 57.412256 57.402580 57.393732 57.400623 57.399876 57.389821 57.401991 57.380797 57.396555 57.377725 57.398645 57.394685 57.394026 57.380033 57.380838 80.091361 80.064984 80.055053 105.841716 105.842339 1.237523119773D+03 PT9939.100S 2017-11-19T13:48:16.000+01:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13240 0.85927 0.96639 0.84257 1.23662 1.13179 1.05527 0.36831 0.26552 0.37230 1.13229 0.85938 0.94416 0.89182 1.27115 1.00826 1.17090 0.44621 0.16497 0.37311 1.15951 0.83075 0.83745 0.78776 0.88770 0.96438 1.12415 0.07478 0.10618 0.31360 1.15935 0.83083 0.83776 0.74446 0.98853 0.93474 1.10196 0.18046 0.03859 0.39786 1.15984 0.83008 0.89767 0.78199 1.03992 0.98319 0.86693 0.09326 0.07928 0.24579 1.17436 0.81421 0.73296 0.62679 0.85358 0.90827 0.85903 0.07225 0.18242 0.15420 1.17435 0.81419 0.73216 0.63138 0.90395 0.79069 0.92965 0.09821 0.07791 0.21700 1.17428 0.81422 0.72424 0.61785 0.86938 0.87912 0.91668 0.08999 0.12283 0.18370 1.17427 0.81423 0.72401 0.61946 0.85612 0.91556 0.89472 0.05257 0.18163 0.16461 1.17428 0.81428 0.72456 0.60567 0.89776 0.86895 0.89749 0.17798 0.08220 0.15734 1.17435 0.81417 0.73545 0.63095 0.79655 0.95075 0.88029 0.02609 0.21932 0.12364 1.17439 0.81409 0.74057 0.63792 0.71862 0.98189 0.91073 0.04405 0.21819 0.12843 1.17441 0.81380 0.78263 0.24720 0.90994 0.83657 0.79003 0.10431 0.07143 0.16340 1.17431 0.81376 0.75246 0.45764 0.89196 0.94427 0.78607 -0.07829 -0.15180 0.23740 1.17426 0.81391 0.75739 0.43056 0.86056 0.93584 0.81746 0.02730 -0.01789 0.24608 1.17435 0.81381 0.75140 0.57737 0.94366 0.92472 0.76107 0.22191 0.01332 0.22537 1.17431 0.81380 0.75316 0.44692 0.85419 0.89578 0.87515 0.04339 -0.09975 -0.09940 1.17432 0.81384 0.75647 0.41086 0.82420 0.89863 0.89903 0.10379 -0.11134 -0.18115 1.17437 0.81395 0.75542 0.55403 0.86579 0.88460 0.87154 0.16339 0.06942 0.21478 1.17436 0.81397 0.75260 0.54343 0.84484 0.91024 0.87385 0.15208 0.17668 0.17470 1.17430 0.81393 0.74831 0.57129 0.83036 0.89492 0.91879 0.22453 0.13304 0.23524 1.17431 0.81403 0.74788 0.54300 0.82481 0.92232 0.89603 0.21374 0.14974 0.15162 1.17444 0.81394 0.77924 0.29088 0.84985 0.86682 0.83232 0.12023 -0.06522 -0.01303 1.17438 0.81408 0.75396 0.52144 0.80746 0.91043 0.90158 0.21022 -0.02523 0.14459 1.17438 0.81410 0.75528 0.51556 0.84651 0.90755 0.86912 0.08909 0.14226 0.12970 1.17438 0.81411 0.75459 0.51295 0.85630 0.89216 0.87549 0.19105 0.00707 0.15983 1.17427 0.81411 0.74545 0.52617 0.84092 0.93363 0.88569 0.23966 0.15404 0.08000 1.17439 0.81413 0.75665 0.51983 0.85293 0.90691 0.85836 0.15726 0.13808 0.06201 1.17432 0.81428 0.75161 0.68049 0.94648 0.72329 0.98296 0.17426 0.07339 0.21881 0.51492 0.30662 0.51552 0.27137 0.51505 0.26291 0.51418 0.29887 0.51523 0.29172 0.51147 0.28427 0.51169 0.28293 0.51497 0.29068 0.51631 0.27051 0.51454 0.29312 0.51278 0.26157 0.51338 0.25792 0.50452 0.25159 0.50455 0.24603 0.51373 0.20734 0.51304 0.21779 0.52043 0.23377 0.51124 0.20951 0.51997 0.23303 0.51883 0.25459 0.51894 0.24879 0.51954 0.25077 0.51943 0.23086 0.51942 0.24717 0.51694 0.25949 0.51709 0.26027 0.51394 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85919 0.96924 0.86988 1.21629 1.10007 1.06352 0.38153 0.29464 0.39949 1.13234 0.85936 0.94576 0.90238 1.19454 0.96574 1.26794 0.40309 0.14709 0.45002 1.15937 0.83092 0.82754 0.75483 0.89618 0.96048 1.15992 0.05937 0.08414 0.34409 1.15936 0.83083 0.83878 0.73911 0.99306 0.93016 1.09613 0.17411 0.04894 0.39514 1.15993 0.82998 0.90021 0.81564 1.01658 0.95928 0.87981 0.09712 0.10938 0.26129 1.17436 0.81422 0.73278 0.62607 0.84995 0.90593 0.86579 0.06883 0.17684 0.15682 1.17434 0.81420 0.73156 0.63267 0.90829 0.79245 0.92669 0.10076 0.07216 0.21244 1.17430 0.81423 0.72439 0.62099 0.86781 0.87533 0.91452 0.08830 0.12336 0.18206 1.17429 0.81424 0.72408 0.62244 0.85353 0.91120 0.89497 0.05002 0.17682 0.16990 1.17431 0.81428 0.72418 0.61362 0.89285 0.86154 0.89812 0.17584 0.07960 0.16493 1.17434 0.81419 0.73529 0.62535 0.79965 0.95304 0.87940 0.01892 0.21554 0.13106 1.17434 0.81408 0.74119 0.63127 0.72797 0.99335 0.91166 0.03479 0.21792 0.13307 1.17447 0.81384 0.77933 0.28131 0.90077 0.82250 0.78317 0.09592 0.05221 0.17381 1.17436 0.81376 0.75058 0.49774 0.88992 0.93187 0.77302 -0.09213 -0.15293 0.23082 1.17430 0.81384 0.75926 0.42854 0.85435 0.93615 0.80665 0.02059 -0.03511 0.22466 1.17433 0.81381 0.74782 0.59219 0.94618 0.91813 0.76206 0.18218 -0.00366 0.23057 1.17435 0.81383 0.75129 0.47372 0.86465 0.90062 0.83701 -0.02384 -0.13512 0.01069 1.17436 0.81385 0.75440 0.44739 0.89097 0.89723 0.81409 -0.13550 -0.12782 0.08850 1.17440 0.81396 0.75570 0.57492 0.89615 0.89078 0.81783 0.17051 0.04121 0.22739 1.17438 0.81399 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0.51137 0.24181 0.51535 0.24467 0.50954 0.20299 0.51790 0.25204 0.50778 0.20197 0.51831 0.26345 0.51624 0.26026 0.51576 0.25533 0.51614 0.25750 0.51537 0.24061 0.51578 0.25372 0.51173 0.26771 0.51168 0.26760 0.51290 0.24049 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 N N N C C 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 -0.286352 -0.268247 -0.076840 -0.205608 -0.029218 -0.371583 -0.365568 -0.385266 -0.391481 -0.399265 -0.346766 -0.379626 0.122678 0.183008 0.016776 -0.363623 0.332797 0.382521 -0.362859 -0.392519 -0.502140 -0.403623 0.335341 -0.235127 -0.240231 -0.243921 -0.373780 -0.237085 -0.536812 0.168344 0.212612 0.227306 0.176937 0.190480 0.202900 0.203887 0.192253 0.212776 0.188834 0.222139 0.221944 0.249996 0.246823 0.239985 0.287470 0.230058 0.290247 0.218247 0.223501 0.228908 0.226360 0.244022 0.230507 0.220565 0.220712 0.246609 0.00000 8.94535210e-01 -1.16147138e+00 5.58308128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2737 -2.9522 1.4191 3.9873 -150.4851 -143.1080 -172.8524 -5.6879 4.6317 -0.8713 4.9967 12.3738 -17.3706 -5.6879 4.6317 -0.8713 75.1522 -173.7430 -18.1806 141.2346 18.3722 50.4803 17.3683 19.2473 -24.9943 6.6811 -12027.3667 -8209.1193 -662.6485 615.6377 -24.7230 316.0851 -154.7670 -200.9588 -244.7198 -3464.0907 -2164.3077 -1948.9873 -46.5217 -38.0979 225.1224 0 -1243.7832435 5.711E-9 1.406E-5 3.7149479,9.1996379,-12.9145858,-4.2288476,3.4435863,-0.6477692 C01 [X(C24H27N3O2)] 0.8945352 -1.1614714 0.5583081 @ -0.000003668 0.000031944 0.000005143 0.000008980 0.000011681 -0.000003054 -0.000001261 -0.000009898 -0.000017636 -0.000006296 0.000099226 -0.000001340 0.000043091 -0.000051116 0.000012390 0.000003045 0.000008540 0.000010044 0.000001621 0.000002958 0.000019680 0.000003162 0.000005977 -0.000007394 0.000000648 -0.000004867 0.000002541 0.000008335 0.000000614 0.000001265 -0.000007456 0.000016419 0.000005219 0.000004078 -0.000019683 0.000009169 -0.000004914 -0.000066427 -0.000020646 -0.000005463 -0.000032087 0.000012886 -0.000037649 0.000007402 -0.000003798 0.000010321 0.000024050 -0.000000785 0.000010170 0.000020168 0.000000937 -0.000003338 -0.000028710 -0.000005268 0.000000067 -0.000008281 0.000003505 -0.000001712 -0.000008731 0.000009942 -0.000016385 0.000030407 -0.000007304 0.000012609 -0.000009658 0.000006411 0.000022517 -0.000021270 0.000009893 -0.000001434 0.000023281 0.000003442 -0.000003829 0.000003338 0.000000732 0.000000551 0.000003547 0.000003820 -0.000022881 -0.000016694 -0.000015610 0.000002751 -0.000007890 0.000007618 0.000005823 -0.000002273 0.000007162 -0.000000804 -0.000004516 -0.000008550 0.000002320 -0.000002050 -0.000002491 -0.000003382 0.000007259 0.000000392 0.000001312 -0.000002931 -0.000010926 -0.000001369 -0.000001639 -0.000003514 -0.000002151 0.000001451 -0.000003036 0.000001311 0.000003804 -0.000001977 -0.000000825 0.000003754 -0.000003346 -0.000002577 0.000002719 -0.000003916 -0.000003230 0.000000224 -0.000005502 -0.000004745 -0.000000989 -0.000006643 0.000002388 -0.000001373 0.000003773 0.000004390 0.000000072 -0.000005949 0.000002138 0.000005720 -0.000002251 -0.000002064 0.000000431 -0.000000454 -0.000003880 -0.000003924 0.000002673 -0.000002557 0.000000012 0.000002210 0.000002807 -0.000004211 0.000000509 -0.000001344 -0.000004234 -0.000000708 -0.000000773 -0.000003856 0.000000802 0.000003430 0.000000414 0.000006921 -0.000000273 -0.000000534 0.000005591 -0.000002156 -0.000000745 -0.000001726 0.000000578 -0.000000701 0.000005119 -0.000003776 0.000000781 -0.000006510 -0.000004241 0.000002367 -0.000005252 -0.000002007 0.000000728 -0.000004201 362.27569999999974 AuxInfo=1/0/N:29,28,10,25,26,8,9,24,19,20,22,27,6,7,11,12,21,16,17,18,23,14,15,13,5,3,4,1,2/E:(4,5)(6,7)(9,10)(13,14)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1/rA:56O1ONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;s8s9;s3;s4s11;s1s4;s13;s5;s14s15;s14;s15;s17;s17;s18;s18;s2s21;s22;s19;s20;s23s24;s25s26;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000211544 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C24H27N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.27569999999974 0 1 AuxInfo=1/0/N:29,28,10,25,26,8,9,24,19,20,22,27,6,7,11,12,21,16,17,18,23,14,15,13,5,3,4,1,2/E:(4,5)(6,7)(9,10)(13,14)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1/rA:56O1ONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;s8s9;s3;s4s11;s1s4;s13;s5;s14s15;s14;s15;s17;s17;s18;s18;s2s21;s22;s19;s20;s23s24;s25s26;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19532.inp" -scrdir="/scratch/" chk=000211544-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000211544 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 14 14 14 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000227 0.000060 0.063980 0.023132 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.813618e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2534.7779108250 344 804 344 104 104 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 C24H27N3O2 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 0 362.27569999999974 AuxInfo=1/0/N:29,28,10,25,26,8,9,24,19,20,22,27,6,7,11,12,21,16,17,18,23,14,15,13,5,3,4,1,2/E:(4,5)(6,7)(9,10)(13,14)/CRV:2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2,28.1/rA:56O1ONNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s3;s3;s6;s7;s8s9;s3;s4s11;s1s4;s13;s5;s14s15;s14;s15;s17;s17;s18;s18;s2s21;s22;s19;s20;s23s24;s25s26;s2;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s19;s20;s21;s22;s24;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1298135 0.1016792 0.0589552 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= 26106 NPrTT= 133045 LenC2= 19857 LenP2D= 58791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 6.72D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 318 318 318 318 318 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1243.26400075714 -1243.29781067385 -0.033809916714 -1243.32407952413 -0.026268850275 -1241.22999281312 2.094086711003 -1242.00741949615 -0.777426683024 -1243.72106494434 -1.713645448196 -1243.75252649026 -0.031461545922 -1243.77689625031 -0.024369760046 -1243.78173003045 -0.004833780139 -1243.78288533560 -0.001155305146 -1243.78302069315 -0.000135357558 -1243.78303710831 -0.000016415151 -1243.78309381488 -0.000056706573 -1243.78310182889 -0.000008014013 -1243.78309238254 0.000009446354 -1243.78310638845 -0.000014005910 -1243.78310759327 -0.000001204824 -1243.78310761030 -0.000000017025 -1243.78310761072 -0.000000000428 -1243.78310761094 -0.000000000214 -1243.78310761091 0.000000000025 -1243.78310761 21 1.237523825241e+03 -7.964254798840e+03 2.948169955163e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378370 IEndB= 378370 NGot= 402653184 MDV= 402410135 LenX= 402410135 LenY= 402291358 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= 402652276 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= 2.50D-14 1.00D-09 XBig12= 1.05D+03 1.59D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.50D-14 1.00D-09 XBig12= 4.62D+02 4.20D+00. 168 vectors produced by pass 2 Test12= 2.50D-14 1.00D-09 XBig12= 1.30D+00 7.60D-02. 168 vectors produced by pass 3 Test12= 2.50D-14 1.00D-09 XBig12= 7.49D-04 2.45D-03. 107 vectors produced by pass 4 Test12= 2.50D-14 1.00D-09 XBig12= 1.27D-07 2.24D-05. 9 vectors produced by pass 5 Test12= 2.50D-14 1.00D-09 XBig12= 1.34D-11 3.33D-07. 2 vectors produced by pass 6 Test12= 2.50D-14 1.00D-09 XBig12= 3.46D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 790 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.452 -31.268 426.107 38.922 9.966 175.062 656.713 -64.136 768.533 122.602 37.413 319.393 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13798.100S 2017-11-19T14:46:04.000+01:00 -18.79450 -18.73410 -14.08516 -14.04750 -13.98104 -10.00536 -9.96841 -9.95732 -9.95354 -9.94242 -9.93069 -9.92692 -9.92685 -9.92497 -9.91653 -9.91453 -9.91206 -9.91184 -9.91085 -9.91051 -9.91047 -9.90814 -9.90686 -9.90594 -9.90319 -9.90218 -9.88437 -9.88380 -9.88208 -0.97415 -0.97030 -0.92528 -0.83492 -0.80404 -0.78602 -0.77290 -0.74704 -0.71644 -0.69745 -0.69037 -0.67940 -0.67735 -0.67067 -0.66228 -0.63596 -0.61316 -0.60383 -0.57797 -0.55865 -0.55243 -0.54998 -0.54012 -0.52992 -0.52571 -0.49153 -0.48550 -0.48190 -0.46428 -0.45067 -0.44188 -0.43318 -0.42793 -0.41854 -0.41562 -0.41500 -0.41181 -0.40895 -0.40203 -0.39272 -0.38987 -0.38388 -0.37900 -0.37679 -0.37363 -0.37006 -0.36634 -0.35376 -0.35183 -0.34676 -0.34431 -0.33819 -0.33032 -0.32934 -0.32563 -0.32399 -0.32149 -0.31084 -0.30275 -0.29832 -0.29329 -0.28837 -0.28210 -0.27699 -0.27362 -0.26477 -0.26255 -0.25847 -0.24520 -0.22861 -0.22209 -0.20063 -0.19789 -0.19249 -0.15701 -0.10314 -0.06685 -0.03989 -0.03853 -0.03302 0.00044 0.04179 0.06094 0.07670 0.07877 0.08765 0.09192 0.09885 0.10164 0.10286 0.10476 0.10790 0.10841 0.11319 0.12227 0.12614 0.13074 0.13147 0.13437 0.13821 0.13911 0.14070 0.14779 0.15014 0.16000 0.16142 0.16508 0.16575 0.16718 0.17181 0.17435 0.17711 0.18062 0.18447 0.19323 0.19567 0.20024 0.20093 0.20780 0.20930 0.21097 0.21341 0.21785 0.22141 0.22195 0.22565 0.22850 0.22961 0.23515 0.23734 0.24734 0.24775 0.25322 0.26090 0.26498 0.26793 0.27164 0.27458 0.28286 0.28701 0.29440 0.29557 0.29712 0.30413 0.30575 0.31089 0.31531 0.32130 0.32670 0.32880 0.33481 0.33737 0.34162 0.34425 0.34748 0.35034 0.35438 0.35613 0.35959 0.36400 0.36819 0.37145 0.37379 0.37851 0.38273 0.38387 0.38653 0.38992 0.39475 0.39905 0.40245 0.40559 0.41256 0.41871 0.42065 0.42385 0.42580 0.43304 0.43660 0.43789 0.44028 0.44432 0.45368 0.46721 0.46933 0.47882 0.48235 0.48689 0.49197 0.49269 0.49732 0.50387 0.51213 0.52076 0.52833 0.53622 0.53990 0.54725 0.56176 0.57523 0.57930 0.59051 0.61269 0.61587 0.61904 0.62866 0.63232 0.65040 0.65637 0.65906 0.66404 0.67305 0.69027 0.69940 0.71174 0.72241 0.73650 0.74964 0.76933 0.78441 0.78758 0.79386 0.81902 0.84488 0.84854 0.85524 0.86065 0.87413 0.89409 0.89668 0.90461 0.92371 0.92892 0.93637 0.93995 0.94054 0.95214 0.95862 0.96827 0.97149 0.98179 0.99665 1.00470 1.01501 1.02786 1.02973 1.03801 1.04081 1.04286 1.05005 1.05701 1.09060 1.09703 1.10507 1.11143 1.11320 1.11391 1.13114 1.14311 1.14500 1.15634 1.16387 1.17278 1.18030 1.19948 1.20121 1.20843 1.22431 1.22568 1.26410 1.26858 1.28147 1.29741 1.32243 1.33694 1.34876 1.38871 1.40198 1.45827 1.47265 1.48819 1.50905 1.53911 1.59509 1.75860 1.78091 22.26099 22.39670 22.47298 22.48719 22.50979 22.53876 22.54434 22.54966 22.55408 22.59231 22.59420 22.60860 22.62088 22.62953 22.65804 22.67177 22.67752 22.68039 22.68248 22.70655 22.72448 22.75342 22.78129 22.78583 31.45204 31.55149 31.56190 41.55553 41.58413 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 N N N C C 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 -0.286370 -0.268279 -0.076745 -0.205739 -0.029344 -0.371554 -0.365416 -0.385333 -0.391599 -0.399238 -0.346662 -0.379624 0.122683 0.183200 0.017174 -0.363815 0.332687 0.382479 -0.362687 -0.392609 -0.502146 -0.403650 0.335315 -0.235221 -0.240322 -0.243798 -0.373723 -0.237089 -0.536741 0.168298 0.212621 0.227288 0.176853 0.190495 0.202879 0.203884 0.192282 0.212790 0.188809 0.222101 0.221911 0.249998 0.246790 0.240016 0.287418 0.230090 0.290267 0.218272 0.223544 0.228933 0.226310 0.243993 0.230507 0.220539 0.220679 0.246599 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 27 28 29 O O N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.286370 -0.268279 -0.076745 -0.205739 -0.029344 0.009365 0.038726 0.008042 0.004567 0.002362 0.097349 0.117165 0.122683 0.183200 0.017174 -0.123800 0.332687 0.382479 -0.075269 -0.162519 -0.211880 -0.185379 0.335315 -0.011677 -0.011389 -0.017488 -0.129730 -0.006582 0.151075 0.00000 1.36539854e+00 -5.04247590e-01 5.84768068e-01 3.68452303e+02 -3.12683532e+01 4.26107068e+02 3.89223988e+01 9.96629635e+00 1.75062388e+02 -23.6067 -18.1362 -0.0007 -0.0006 0.0002 0.6106 2.5218 4.9716 14.4502 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 -22.3165 -15.2680 14.4103 25.3146 39.3393 55.2948 57.6442 67.7122 83.5822 92.0395 103.7817 130.2043 153.3823 188.1638 199.3903 217.0434 229.0748 237.1163 241.2313 253.8561 261.9315 283.8690 304.5698 337.7768 341.7552 348.5336 378.5026 388.0930 395.5591 401.7105 432.8240 446.2266 448.8336 457.7742 480.3954 530.8207 538.4591 554.3803 568.3557 596.2673 607.8918 614.5375 627.6471 659.1928 665.7361 693.7008 693.9678 723.8221 746.5462 756.7476 781.2059 784.7733 791.3588 803.9094 818.3546 842.0990 846.8972 852.6591 855.4056 870.1868 899.2696 903.1213 917.5894 920.0504 930.5879 956.0788 963.7587 974.1168 980.7296 988.1604 992.6134 995.7961 998.5310 1011.3097 1029.4877 1037.9511 1046.9322 1065.5711 1073.3256 1088.6192 1099.4067 1102.7178 1111.4524 1112.0847 1120.7158 1147.2221 1151.9068 1155.7309 1160.4604 1174.9691 1183.3880 1199.0526 1204.5329 1224.6863 1239.4671 1258.3794 1262.4397 1265.3058 1286.8284 1293.2954 1295.0125 1310.4792 1317.1392 1325.9889 1331.5631 1334.2129 1338.6010 1345.7487 1353.0844 1358.8016 1372.8099 1382.9343 1389.7355 1394.2843 1418.8470 1434.8004 1435.9265 1442.6027 1450.0903 1460.2866 1464.7067 1467.2197 1468.4830 1469.7374 1476.0733 1476.9509 1482.9484 1484.1406 1489.2066 1557.1535 1578.0404 1583.1532 1599.0668 1610.4882 1620.0668 2826.6582 2836.9180 2901.3154 2958.5858 2966.8041 2984.6853 2987.0031 3024.0028 3032.4389 3037.3610 3040.2532 3046.0219 3046.1070 3055.2552 3061.1930 3122.3676 3125.5340 3132.0960 3132.6925 3135.8507 3145.1914 3153.2652 3161.0666 3162.4844 3170.3364 3179.0181 3187.8761 2.7980 4.7843 4.7956 4.9888 3.7827 4.7923 3.8842 4.8964 4.0554 4.0067 4.9306 4.0827 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