Gaussian 09 GINC-KIMIK2026 CBGUSER 000299370 EM64L-G09RevD.01 20-Apr-2018 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 350.26169999999973 0 1 AuxInfo=1/0/N:27,28,23,25,24,26,12,13,11,8,19,21,20,22,7,10,9,14,6,17,18,5,15,16,4,2,3,1/E:(1,2)(3,4,5,6)(11,12,13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,26.1/rA:57OO1ONCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s4;s4;s8s9;s7;s10s12;s1s6;s1s2;s3s15;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14586.inp" -scrdir="/scratch/" chk=000299370.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 000299370 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 R60 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 14 15 15 16 47 5 9 10 6 7 29 8 14 30 12 31 32 11 33 34 11 35 36 13 37 38 39 40 13 41 42 43 44 45 46 16 17 18 19 21 20 22 23 48 24 49 25 50 26 51 27 52 28 53 27 54 28 55 56 57 1.4698 1.3646 1.2072 1.4327 0.9906 1.5061 1.5056 1.5037 1.5567 1.5441 1.1228 1.5394 1.5332 1.1193 1.531 1.1113 1.1049 1.5318 1.1114 1.1051 1.5356 1.1122 1.1118 1.5352 1.1119 1.1126 1.1056 1.1098 1.532 1.1059 1.1063 1.105 1.1086 1.1028 1.1082 1.553 1.5196 1.5232 1.4018 1.4021 1.4014 1.4014 1.3971 1.0931 1.3973 1.0923 1.3974 1.0929 1.3973 1.0926 1.3988 1.0887 1.3985 1.0888 1.3984 1.0885 1.3989 1.0889 1.0884 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 14 16 5 5 9 4 4 4 6 6 7 5 5 5 8 8 14 5 5 5 12 12 31 6 6 6 11 11 33 4 4 4 11 11 35 4 4 4 13 13 37 8 8 8 9 9 39 7 7 7 13 13 41 10 10 10 12 12 43 1 1 1 6 6 45 1 1 2 3 3 3 15 15 17 16 16 19 16 16 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 15 47 9 10 10 6 7 29 7 29 29 8 14 30 14 30 30 12 31 32 31 32 32 11 33 34 33 34 34 11 35 36 35 36 36 13 37 38 37 38 38 9 39 40 39 40 40 13 41 42 41 42 42 12 43 44 43 44 44 6 45 46 45 46 46 2 16 16 15 17 18 17 18 18 19 21 21 20 22 22 23 48 48 24 49 49 25 50 50 26 51 51 27 52 52 28 53 53 27 54 54 28 55 55 25 56 56 26 57 57 119.0684 110.8347 110.2516 111.8386 108.5109 108.6979 110.954 110.9853 110.4752 107.6236 108.0546 109.5492 111.8188 107.7967 110.9219 108.7769 107.8668 111.6241 109.6321 109.4974 109.2437 110.5028 106.1906 110.7478 109.6363 109.9546 109.778 110.4234 106.1972 110.8638 107.4639 112.5221 109.1728 109.6993 106.9719 110.976 112.6245 107.0867 109.6194 109.3303 107.0547 111.7221 110.2961 109.559 109.6588 109.4459 105.9935 109.4706 110.1304 110.4583 110.3311 110.3619 106.0471 110.5619 109.7511 109.5277 110.7251 109.8094 106.3737 108.7603 109.041 100.921 113.772 113.4241 110.073 123.3135 108.0944 128.5566 108.3588 105.5118 110.2537 111.8852 109.3952 111.3362 120.6357 119.3262 120.0226 118.9063 121.0949 119.9767 119.8008 120.3076 119.8856 119.9667 119.5494 120.4818 119.8872 119.6686 120.4426 119.8348 120.3799 119.785 120.231 119.7213 120.0476 120.0862 119.8485 120.0645 120.1344 119.7931 120.0726 120.209 119.7725 120.0182 119.9237 120.0273 120.0489 119.922 120.049 120.0285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 15 15 15 14 14 47 47 47 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 4 4 4 7 7 7 29 29 29 4 4 4 6 6 6 29 29 29 5 5 5 14 14 14 30 30 30 5 5 5 8 8 8 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 7 7 7 41 41 41 42 42 42 1 1 1 2 2 2 3 3 15 15 18 18 3 3 15 15 17 17 16 16 21 21 16 16 19 19 16 16 22 22 16 16 20 20 17 17 48 48 18 18 49 49 17 17 50 50 18 18 51 51 19 19 52 52 20 20 53 53 21 21 54 54 22 22 55 55 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 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 14 14 14 15 15 16 16 16 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 28 6 45 46 2 16 15 17 18 6 7 29 6 7 29 11 35 36 11 35 36 13 37 38 13 37 38 8 14 30 8 14 30 8 14 30 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 1 45 46 1 45 46 1 45 46 13 41 42 13 41 42 13 41 42 9 39 40 9 39 40 9 39 40 8 39 40 8 39 40 8 39 40 12 43 44 12 43 44 12 43 44 10 43 44 10 43 44 10 43 44 3 17 18 3 17 18 19 21 19 21 19 21 20 22 20 22 20 22 23 48 23 48 25 50 25 50 24 49 24 49 26 51 26 51 27 52 27 52 28 53 28 53 27 54 27 54 28 55 28 55 25 56 25 56 26 57 26 57 23 56 23 56 24 57 24 57 85.9705 -38.6112 -154.4838 -1.4973 -179.4978 47.528 167.5074 -72.1684 62.5912 -175.7373 -55.5829 -176.5832 -54.9118 65.2427 -59.5752 -178.8078 63.6935 177.6277 58.3951 -59.1036 56.751 -66.572 176.0077 178.5826 55.2596 -62.1607 -60.6757 62.7146 -178.8869 177.3611 -59.2487 59.1498 59.6036 -177.0062 -58.6077 54.9418 -66.2449 177.6286 175.5668 54.3801 -61.7464 -66.9408 171.8726 55.7461 55.9611 177.2497 -66.3508 -67.9563 53.3322 169.7318 173.5607 -65.1508 51.2488 133.2817 -104.976 21.8615 -104.1072 17.6351 144.4725 14.925 136.6673 -96.4953 -55.9829 -177.4552 65.7385 65.4292 -56.0431 -172.8493 -178.0931 60.4346 -56.3717 -52.9963 -175.2348 68.4601 -174.2012 63.5604 -52.7447 69.0417 -53.1968 -169.5019 54.4337 177.037 -67.0881 172.6335 -64.7633 51.1117 -70.4464 52.1568 168.0318 -57.9266 179.6428 63.2101 67.1063 -55.3243 -171.757 -175.8284 61.741 -54.6917 57.1997 179.0589 -63.7697 178.5509 -59.5899 57.5815 -64.5797 57.2795 174.4509 -18.9963 -134.907 101.2369 163.1405 47.2298 -76.6263 -163.3278 18.1033 -45.6985 135.7326 77.061 -101.5079 -21.193 160.5197 -140.2599 41.4528 95.5617 -82.7256 -178.4713 2.4181 0.0877 -179.0229 178.5467 -1.9062 -0.0312 179.5159 -179.092 0.378 -0.7851 178.6849 178.9952 -0.7902 0.7261 -179.0594 -0.0041 -179.8883 179.1103 -0.7739 0.3319 -179.9779 -179.1331 0.5571 -0.1092 179.8702 -179.6528 0.3266 -0.2151 179.9851 179.5716 -0.2282 -0.1359 179.9661 179.7479 -0.1501 0.1794 179.9162 -179.5102 0.2266 0.1927 -179.9093 -179.7866 0.1113 -0.2379 -179.9748 179.5615 -0.1754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 21211 LenP2D= 64054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 7.86D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00224 0.00309 0.00494 0.00522 0.00560 0.00597 0.00614 0.00663 0.00716 0.01062 0.01230 0.01444 0.01482 0.01872 0.01989 0.02075 0.02093 0.02094 0.02099 0.02107 0.02108 0.02109 0.02111 0.02113 0.02113 0.02116 0.02118 0.02120 0.02124 0.02191 0.02566 0.02593 0.02649 0.03187 0.03880 0.03946 0.04259 0.04323 0.04362 0.04500 0.04561 0.04775 0.04879 0.04933 0.04966 0.05062 0.05421 0.05502 0.05684 0.05697 0.05904 0.05959 0.06220 0.06855 0.07246 0.07649 0.07768 0.07853 0.07915 0.07933 0.08072 0.08218 0.08541 0.08720 0.09222 0.09312 0.09723 0.11213 0.11684 0.11910 0.12028 0.12526 0.13976 0.14425 0.15595 0.15795 0.15968 0.15971 0.15990 0.16000 0.16002 0.16006 0.16013 0.16018 0.16049 0.16388 0.16887 0.17222 0.18328 0.19685 0.20177 0.20254 0.21972 0.22006 0.22033 0.22046 0.22466 0.23460 0.23696 0.23872 0.24947 0.25956 0.26797 0.26806 0.27678 0.27980 0.28286 0.28464 0.28562 0.28799 0.29110 0.29939 0.30378 0.30537 0.30897 0.31209 0.31437 0.31751 0.32040 0.32104 0.32329 0.32391 0.32409 0.32466 0.32646 0.32703 0.32733 0.32805 0.33001 0.33035 0.33065 0.33135 0.33150 0.33215 0.33265 0.33900 0.34432 0.34541 0.34830 0.34923 0.34954 0.34959 0.34980 0.34991 0.35019 0.35122 0.38249 0.39335 0.40887 0.41702 0.42159 0.42319 0.42628 0.45381 0.45509 0.45624 0.45856 0.45932 0.46088 0.46091 0.47837 0.49525 0.53471 0.91141 RFO step: Lambda=-1.24383654D-08. 1 2 0.00058476 0.00000021 0.00000009 0.00000002 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 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 2.83829 2.63236 2.36001 2.76905 1.87751 2.82707 2.81555 2.81594 2.94356 2.92205 2.12791 2.93063 2.92163 2.09338 2.91385 2.09058 2.09209 2.91769 2.09006 2.09564 2.90882 2.09102 2.12349 2.90674 2.12288 2.09164 2.09099 2.09177 2.91673 2.09059 2.09745 2.09161 2.09286 2.08661 2.08007 2.94347 2.91922 2.93931 2.67618 2.67457 2.67864 2.67816 2.66743 2.06684 2.66668 2.06738 2.67107 2.06480 2.67252 2.07065 2.67269 2.07079 2.67352 2.07113 2.67027 2.07129 2.66943 2.07110 2.07115 2.07082 2.03886 1.87257 1.94843 1.96672 1.90655 1.91755 1.93902 1.90780 1.95698 1.86237 1.87760 1.91644 1.96663 1.88181 1.91724 1.89365 1.88619 1.95558 1.90612 1.89516 1.89795 1.93882 1.86798 1.92646 1.92290 1.89919 1.94146 1.90377 1.86861 1.95978 1.88446 1.92676 1.92414 1.89676 1.86994 1.96574 1.92833 1.87946 1.89386 1.92595 1.86817 1.92172 1.92857 1.92701 1.90755 1.90889 1.86927 1.90516 1.92659 1.91909 1.93496 1.91044 1.86736 1.91855 1.90584 1.90847 1.93898 1.91319 1.87819 1.95739 1.86655 1.81528 1.93859 1.94631 1.93481 2.15864 1.91817 2.20552 1.91425 1.87228 1.91445 1.91745 1.89291 1.95242 2.10819 2.09068 2.08416 2.05273 2.14930 2.08080 2.09908 2.09765 2.08646 2.10162 2.07005 2.11150 2.09790 2.07243 2.11280 2.09834 2.09990 2.08495 2.09980 2.08780 2.09558 2.09951 2.08894 2.09474 2.10028 2.08755 2.09535 2.10125 2.08656 2.09537 2.08512 2.09838 2.09968 2.08485 2.09914 2.09920 1.41144 -0.71780 -2.76615 0.01109 -3.08844 0.57583 2.65766 -1.50140 1.02692 -3.08056 -1.01118 -3.10312 -0.92742 1.14197 -1.01127 -3.13609 1.10826 3.08501 0.96020 -1.07864 0.96554 -1.15551 3.09298 -3.14139 1.02074 -1.01394 -1.01612 1.12705 -3.07616 3.10177 -1.03825 1.04173 1.05025 -3.08977 -1.00980 0.94874 -1.15523 3.09673 3.10202 0.99805 -1.03317 -1.13875 3.04046 1.00924 0.98794 3.13889 -1.10062 -1.18414 0.96682 3.01049 3.04062 -1.09161 0.95206 1.53068 -2.66491 -0.49727 -2.60979 -0.52219 1.64545 -0.54674 1.54086 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-0.00003 0.00000 0.00012 0.00006 0.00008 -0.00012 -0.00012 -0.00012 -0.00019 -0.00019 -0.00019 -0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00006 0.00002 0.00001 0.00004 0.00000 -0.00001 0.00007 0.00003 0.00002 -0.00013 -0.00017 -0.00020 -0.00015 -0.00020 -0.00022 -0.00015 -0.00020 -0.00022 -0.00014 -0.00014 -0.00016 -0.00003 -0.00003 -0.00005 -0.00010 -0.00010 -0.00013 0.00047 0.00053 0.00050 0.00049 0.00055 0.00052 0.00052 0.00058 0.00055 0.00008 0.00008 0.00010 0.00015 0.00015 0.00017 0.00016 0.00017 0.00019 0.00011 0.00010 0.00007 0.00018 0.00016 0.00014 0.00018 0.00016 0.00014 0.00005 0.00005 0.00006 0.00007 0.00007 0.00008 0.00006 0.00006 0.00007 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 0.00004 0.00006 0.00007 0.00002 0.00005 0.00006 0.00002 0.00005 0.00006 0.00021 0.00013 0.00012 0.00019 0.00011 0.00009 -0.00081 -0.00090 -0.00073 -0.00082 -0.00079 -0.00088 0.00060 0.00062 0.00064 0.00067 0.00062 0.00065 -0.00010 -0.00015 -0.00001 -0.00006 0.00010 0.00017 0.00002 0.00009 -0.00004 -0.00001 -0.00006 -0.00003 0.00001 0.00007 0.00003 0.00009 -0.00001 0.00000 0.00004 0.00005 0.00004 0.00006 0.00002 0.00004 0.00000 -0.00002 -0.00007 -0.00009 0.00001 0.00004 -0.00005 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 -0.00002 0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00006 -0.00002 2.83832 2.63231 2.36001 2.76911 1.87752 2.82704 2.81553 2.81591 2.94352 2.92204 2.12790 2.93060 2.92162 2.09338 2.91385 2.09057 2.09210 2.91769 2.09007 2.09564 2.90884 2.09102 2.12349 2.90675 2.12288 2.09163 2.09098 2.09177 2.91672 2.09059 2.09745 2.09161 2.09286 2.08661 2.08009 2.94347 2.91915 2.93935 2.67615 2.67459 2.67861 2.67817 2.66745 2.06685 2.66669 2.06739 2.67105 2.06480 2.67250 2.07064 2.67268 2.07078 2.67350 2.07113 2.67028 2.07129 2.66944 2.07111 2.07116 2.07082 2.03879 1.87254 1.94839 1.96676 1.90662 1.91754 1.93908 1.90779 1.95691 1.86240 1.87759 1.91654 1.96650 1.88179 1.91722 1.89365 1.88626 1.95556 1.90617 1.89512 1.89797 1.93880 1.86799 1.92646 1.92283 1.89925 1.94150 1.90376 1.86859 1.95978 1.88449 1.92675 1.92413 1.89676 1.86993 1.96570 1.92835 1.87948 1.89387 1.92597 1.86817 1.92172 1.92856 1.92702 1.90756 1.90885 1.86929 1.90519 1.92656 1.91908 1.93496 1.91045 1.86736 1.91857 1.90586 1.90843 1.93897 1.91319 1.87820 1.95747 1.86651 1.81526 1.93867 1.94622 1.93479 2.15863 1.91818 2.20552 1.91429 1.87231 1.91440 1.91750 1.89282 1.95245 2.10825 2.09064 2.08415 2.05273 2.14928 2.08082 2.09909 2.09766 2.08644 2.10161 2.07004 2.11152 2.09792 2.07241 2.11280 2.09832 2.09991 2.08496 2.09980 2.08780 2.09559 2.09950 2.08893 2.09475 2.10028 2.08756 2.09535 2.10126 2.08656 2.09536 2.08512 2.09840 2.09967 2.08485 2.09914 2.09919 1.41073 -0.71863 -2.76693 0.01133 -3.08822 0.57585 2.65777 -1.50126 1.02695 -3.08059 -1.01118 -3.10300 -0.92736 1.14205 -1.01139 -3.13621 1.10814 3.08482 0.96001 -1.07883 0.96551 -1.15553 3.09296 -3.14139 1.02076 -1.01394 -1.01606 1.12707 -3.07615 3.10181 -1.03825 1.04172 1.05032 -3.08974 -1.00978 0.94861 -1.15540 3.09654 3.10187 0.99785 -1.03339 -1.13890 3.04027 1.00902 0.98780 3.13876 -1.10078 -1.18417 0.96679 3.01044 3.04052 -1.09171 0.95194 1.53114 -2.66438 -0.49678 -2.60930 -0.52164 1.64597 -0.54622 1.54144 -2.57414 -0.97931 -3.11029 1.11667 1.12946 -1.00152 -3.05774 -3.10236 1.04985 -1.00638 -0.95198 -3.06090 1.15755 -3.09204 1.08223 -0.98251 1.13387 -0.97505 -3.03979 0.96259 3.08406 -1.15780 3.06462 -1.09709 0.94423 -1.17402 0.94745 2.98877 -0.98906 -3.12034 1.11200 1.15146 -0.97982 -3.03066 -3.08997 1.06194 -0.98891 0.98128 3.09277 -1.11690 3.10719 -1.06451 1.00901 -1.12001 0.99148 3.06500 -0.36433 -2.41827 1.72603 2.82071 0.76677 -1.37211 2.94556 -0.21493 -1.25777 1.86492 0.84542 -2.31507 -0.52052 2.65024 -2.61081 0.55996 1.55486 -1.55755 3.11937 -0.02214 -0.00339 3.13828 -3.12497 0.02774 -0.00202 -3.13250 -3.11209 0.03601 0.00152 -3.13358 3.11431 -0.02673 0.00234 -3.13870 0.00502 -3.13863 -3.13665 0.00288 -0.00349 3.13695 3.13145 -0.01130 0.00585 -3.13649 3.13606 -0.00627 -0.00426 3.13960 3.13679 -0.00254 -0.00120 3.13813 -3.14073 -0.00139 0.00157 -3.14003 -3.13886 0.00272 -0.00422 3.13964 3.13812 -0.00121 0.00229 -3.13929 -3.14158 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.003440 0.000585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.204987e-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 R60 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 14 15 15 16 47 5 9 10 6 7 29 8 14 30 12 31 32 11 33 34 11 35 36 13 37 38 39 40 13 41 42 43 44 45 46 16 17 18 19 21 20 22 23 48 24 49 25 50 26 51 27 52 28 53 27 54 28 55 56 57 1.502 1.393 1.2489 1.4653 0.9935 1.496 1.4899 1.4901 1.5577 1.5463 1.126 1.5508 1.5461 1.1078 1.5419 1.1063 1.1071 1.544 1.106 1.109 1.5393 1.1065 1.1237 1.5382 1.1234 1.1068 1.1065 1.1069 1.5435 1.1063 1.1099 1.1068 1.1075 1.1042 1.1007 1.5576 1.5448 1.5554 1.4162 1.4153 1.4175 1.4172 1.4115 1.0937 1.4111 1.094 1.4135 1.0926 1.4142 1.0957 1.4143 1.0958 1.4148 1.096 1.413 1.0961 1.4126 1.096 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 14 16 5 5 9 4 4 4 6 6 7 5 5 5 8 8 14 5 5 5 12 12 31 6 6 6 11 11 33 4 4 4 11 11 35 4 4 4 13 13 37 8 8 8 9 9 39 7 7 7 13 13 41 10 10 10 12 12 43 1 1 1 6 6 45 1 1 2 3 3 3 15 15 17 16 16 19 16 16 20 17 17 23 18 18 24 17 17 25 18 18 26 19 19 27 20 20 28 21 21 27 22 22 28 23 23 25 24 24 26 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 15 47 9 10 10 6 7 29 7 29 29 8 14 30 14 30 30 12 31 32 31 32 32 11 33 34 33 34 34 11 35 36 35 36 36 13 37 38 37 38 38 9 39 40 39 40 40 13 41 42 41 42 42 12 43 44 43 44 44 6 45 46 45 46 46 2 16 16 15 17 18 17 18 18 19 21 21 20 22 22 23 48 48 24 49 49 25 50 50 26 51 51 27 52 52 28 53 53 27 54 54 28 55 55 25 56 56 26 57 57 116.8184 107.2905 111.6368 112.6849 109.2375 109.8678 111.0975 109.3089 112.1268 106.7057 107.5787 109.804 112.6795 107.8196 109.8497 108.4982 108.071 112.0463 109.2124 108.5847 108.7444 111.0863 107.0272 110.3783 110.1742 108.8156 111.2375 109.0782 107.0634 112.2874 107.9718 110.395 110.2449 108.6763 107.1396 112.6287 110.4853 107.6853 108.5104 110.3489 107.0384 110.1062 110.4986 110.4095 109.2945 109.3712 107.1015 109.1577 110.3853 109.9556 110.8653 109.4602 106.9919 109.925 109.1968 109.3474 111.0951 109.6177 107.6125 112.15 106.9457 104.0079 111.0733 111.5154 110.8566 123.6808 109.903 126.367 109.6785 107.2738 109.6901 109.862 108.4556 111.8652 120.7904 119.7871 119.4138 117.6125 123.1459 119.2209 120.2684 120.1863 119.5454 120.4137 118.6052 120.9801 120.2008 118.7415 121.0547 120.226 120.3153 119.4586 120.3098 119.6222 120.0679 120.2929 119.6874 120.0197 120.3373 119.6078 120.0549 120.393 119.551 120.0558 119.4688 120.2285 120.3026 119.4529 120.2717 120.2753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 15 15 15 14 14 47 47 47 9 9 9 10 10 10 5 5 5 10 10 10 5 5 5 9 9 9 4 4 4 7 7 7 29 29 29 4 4 4 6 6 6 29 29 29 5 5 5 14 14 14 30 30 30 5 5 5 8 8 8 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 4 4 4 37 37 37 38 38 38 7 7 7 41 41 41 42 42 42 1 1 1 2 2 2 3 3 15 15 18 18 3 3 15 15 17 17 16 16 21 21 16 16 19 19 16 16 22 22 16 16 20 20 17 17 48 48 18 18 49 49 17 17 50 50 18 18 51 51 19 19 52 52 20 20 53 53 21 21 54 54 22 22 55 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 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 14 14 14 15 15 16 16 16 5 5 5 5 5 5 9 9 9 9 9 9 10 10 10 10 10 10 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 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 27 27 27 27 28 28 28 6 45 46 2 16 15 17 18 6 7 29 6 7 29 11 35 36 11 35 36 13 37 38 13 37 38 8 14 30 8 14 30 8 14 30 12 31 32 12 31 32 12 31 32 11 33 34 11 33 34 11 33 34 1 45 46 1 45 46 1 45 46 13 41 42 13 41 42 13 41 42 9 39 40 9 39 40 9 39 40 8 39 40 8 39 40 8 39 40 12 43 44 12 43 44 12 43 44 10 43 44 10 43 44 10 43 44 3 17 18 3 17 18 19 21 19 21 19 21 20 22 20 22 20 22 23 48 23 48 25 50 25 50 24 49 24 49 26 51 26 51 27 52 27 52 28 53 28 53 27 54 27 54 28 55 28 55 25 56 25 56 26 57 26 57 23 56 23 56 24 57 24 80.8696 -41.1268 -158.4888 0.6355 -176.9544 32.9925 152.2728 -86.0241 58.838 -176.5033 -57.9362 -177.7959 -53.1372 65.43 -57.9417 -179.6845 63.4986 176.7582 55.0153 -61.8015 55.3213 -66.2061 177.2149 -179.9883 58.4843 -58.0947 -58.2191 64.5752 -176.2511 177.7186 -59.4871 59.6866 60.1749 -177.0308 -57.8571 54.3588 -66.1898 177.4297 177.7328 57.1842 -59.1963 -65.2457 174.2057 57.8252 56.6045 179.8453 -63.061 -67.8461 55.3946 172.4883 174.2147 -62.5445 54.5492 87.7014 -152.688 -28.4916 -149.5299 -29.9193 94.2771 -31.3261 88.2846 -147.519 -56.1149 -178.2113 63.9747 64.7049 -57.3914 -175.2055 -177.7615 60.1421 -57.6719 -54.5507 -175.3821 66.3185 -177.171 61.9977 -56.3017 64.9559 -55.8754 -174.1748 55.1492 176.7004 -66.3408 175.5859 -62.8629 54.0959 -67.2698 54.2814 171.2402 -56.6674 -178.7799 63.7153 65.9755 -56.137 -173.6418 -177.0409 60.8466 -56.6582 56.221 177.199 -63.9981 178.0277 -60.9943 57.8086 -64.173 56.805 175.6079 -20.8866 -138.5641 98.8877 161.604 43.9266 -78.6217 168.8147 -12.2631 -72.0229 106.8993 48.4843 -132.5935 -29.8582 151.812 -149.6252 32.0449 89.0516 -89.2783 178.7325 -1.2601 -0.1937 179.8137 -179.0536 1.5792 -0.1165 -179.4837 -178.3075 2.0636 0.0902 -179.5387 178.4365 -1.5354 0.1323 -179.8397 0.2881 -179.8304 -179.7193 0.1623 -0.2022 179.7304 179.4178 -0.6496 0.3351 -179.7065 179.6874 -0.3542 -0.245 179.8833 179.7272 -0.1445 -0.07 179.802 -179.9511 -0.079 0.09 -179.909 -179.8425 0.1586 -0.2408 179.8873 179.801 -0.0709 0.133 -179.8681 -179.996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.26169999999973 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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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 3.2257 -1.5900 -1.1742 3.7831 -155.0730 -162.1085 -158.8551 -0.5119 -0.1608 -0.9872 3.6059 -3.4297 -0.1762 -0.5119 -0.1608 -0.9872 -11.3187 -13.7272 -23.1331 -41.9787 34.9301 8.2060 -43.4015 -0.2429 -13.6055 -11.9184 -13001.4941 -2370.0426 -2294.9329 -448.8708 -82.7637 -117.4900 -260.0179 59.6481 -255.1598 -2568.1263 -2471.8318 -791.6868 -65.4114 54.1406 -25.2888 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.26169999999973 AuxInfo=1/0/N:27,28,23,25,24,26,12,13,11,8,19,21,20,22,7,10,9,14,6,17,18,5,15,16,4,2,3,1/E:(1,2)(3,4,5,6)(11,12,13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,26.1/rA:57OO1ONCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s4;s4;s8s9;s7;s10s12;s1s6;s1s2;s3s15;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2862232 0.1012142 0.0892627 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= 320 320 320 320 320 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 21481 LenP2D= 65009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 9.23D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 318 320 320 320 320 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1210.22996461944 -1210.28007083483 -0.050106215385 -1210.60323299754 -0.323162162711 -1209.16688806682 1.436344930715 -1210.58749558132 -1.420607514496 -1210.75221982076 -0.164724239446 -1210.75317537609 -0.000955555327 -1210.75369266964 -0.000517293553 -1210.75381189251 -0.000119222866 -1210.75382824945 -0.000016356936 -1210.75367468498 0.000153564461 -1210.75368480126 -0.000010116280 -1210.75368240094 0.000002400328 -1210.75368512714 -0.000002726201 -1210.75368521472 -0.000000087578 -1210.75368521620 -0.000000001488 -1210.75368521644 -0.000000000233 -1210.75368521648 -0.000000000042 -1210.75368522 18 1.205585825740e+03 -8.109655461803e+03 3.048683849124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 939524096 MDV= 939289867 LenX= 939289867 LenY= 939175182 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. 1.26909511e+00 -6.25562500e-01 -4.61969101e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 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 1 1 -0.000708809 0.007887916 -0.014246674 0.002141668 -0.022407429 0.064104860 -0.001991499 0.013478281 -0.020441671 0.009647635 -0.013183386 -0.000421355 -0.005704318 0.006353290 -0.000711146 0.006706327 -0.007735491 -0.001027180 -0.000908091 -0.000294395 -0.000714195 -0.010577862 -0.006867976 0.004949055 -0.003796408 0.013477585 0.002650536 -0.006296020 0.012471677 0.005158801 0.000452221 0.001748299 0.006506321 0.000716244 0.003428673 -0.007412271 0.004878344 0.003802262 0.000700340 0.005487031 0.009755068 -0.005697150 -0.012967279 0.015771907 -0.050194164 0.006802486 0.006560675 0.002288794 0.003803936 -0.002149234 0.001835559 0.001571625 0.000222788 0.004208159 0.004112352 -0.007902524 0.005664839 -0.001716920 0.007183439 -0.007413160 0.000881399 0.003711425 -0.011175575 0.002510800 -0.001510448 0.008993474 -0.001992849 -0.002516043 0.008277761 -0.002956559 -0.000944942 -0.007902886 -0.005095214 0.004925955 -0.003586088 0.000820599 -0.007500471 0.005607773 -0.009073636 0.003951568 0.005648568 -0.001961720 -0.010649334 -0.003966024 0.000979816 0.000176845 0.001017709 0.004026401 0.004778699 0.002911523 0.004463808 -0.002205398 -0.001255977 -0.001085840 -0.002827972 0.000210586 0.004716667 0.000379404 -0.001162330 0.003397028 -0.001538304 -0.001558071 -0.000465049 -0.001633696 -0.002687495 0.001937448 -0.003979796 -0.004131291 -0.000032509 -0.005602918 -0.000954904 -0.001173227 -0.002829112 -0.001403371 0.000591013 -0.000879280 0.000466215 0.002260530 -0.001055284 -0.000439687 -0.000033484 0.000639692 -0.000848031 0.000996762 -0.002226549 0.001336198 0.002058578 -0.000818939 0.000194939 -0.001054048 -0.001347460 0.000712996 0.000228830 -0.000852367 -0.000879109 0.001450611 -0.004209788 0.008806192 0.000407300 -0.000870261 0.004482913 -0.000560226 0.000352759 0.000111976 0.000428740 0.001344651 0.000126629 0.001136537 -0.000476081 0.000966363 0.000891357 -0.000084875 0.001130815 -0.000989499 -0.001446641 0.004555697 -0.001607633 -0.000560237 -0.004533303 -0.003064337 0.003282881 -0.002337404 0.000546782 -0.003835392 0.002678697 -0.004319103 0.001862926 0.002583587 -0.000918733 -0.004606639 -0.001787365 0.064104860 0.008185057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1210.77239664285 -1210.77240773283 -0.000011089974 -1210.77240738226 0.000000350567 -1210.77240781067 -0.000000428407 -1210.77240782419 -0.000000013526 -1210.77240782933 -0.000000005140 -1210.77240782968 -0.000000000348 -1210.77240782974 -0.000000000063 -1210.77240783 8 1.204567756047e+03 -8.122901563445e+03 3.055871342677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365452 IEndB= 365452 NGot= 939524096 MDV= 939289867 LenX= 939289867 LenY= 939175182 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818308 -18.771528 -18.762819 -13.989671 -10.036614 -9.987476 -9.954175 -9.926793 -9.920082 -9.918473 -9.916724 -9.911450 -9.910120 -9.907594 -9.906892 -9.906270 -9.905811 -9.902045 -9.897987 -9.897556 -9.897285 -9.896873 -9.896181 -9.895984 -9.893005 -9.891394 -9.891189 -9.888354 -1.020080 -0.946041 -0.934979 -0.846020 -0.780537 -0.767749 -0.743810 -0.726480 -0.713950 -0.685631 -0.674586 -0.671209 -0.669901 -0.664083 -0.642289 -0.614238 -0.571667 -0.562828 -0.556630 -0.550962 -0.543597 -0.533142 -0.532111 -0.506779 -0.496158 -0.484902 -0.479641 -0.468912 -0.452259 -0.444760 -0.427288 -0.422464 -0.419793 -0.412534 -0.407439 -0.401383 -0.397870 -0.395175 -0.393762 -0.385972 -0.380093 -0.374856 -0.373595 -0.372287 -0.371286 -0.363279 -0.357095 -0.355379 -0.342155 -0.328031 -0.324763 -0.321750 -0.320630 -0.319873 -0.312341 -0.311854 -0.305647 -0.302368 -0.298580 -0.295521 -0.294115 -0.287337 -0.285898 -0.279560 -0.268404 -0.258971 -0.254714 -0.244517 -0.234363 -0.226652 -0.216641 -0.213473 -0.211207 -0.169886 -0.060582 -0.043634 -0.036776 -0.027487 -0.025431 0.027945 0.071767 0.076603 0.083972 0.085156 0.087017 0.097077 0.098427 0.099745 0.101802 0.108775 0.109785 0.113735 0.120942 0.123818 0.128976 0.130602 0.135335 0.137141 0.140596 0.141665 0.146541 0.150605 0.150958 0.155744 0.160646 0.164407 0.167871 0.172098 0.174449 0.177691 0.178452 0.183037 0.183999 0.191420 0.192943 0.197318 0.199076 0.205012 0.208782 0.211096 0.214899 0.219714 0.223974 0.228511 0.229494 0.234076 0.237464 0.241544 0.244912 0.249386 0.255438 0.260578 0.265251 0.268461 0.274057 0.278086 0.280240 0.285980 0.286887 0.292608 0.296888 0.305850 0.316323 0.316982 0.321301 0.328516 0.334131 0.338263 0.344611 0.345067 0.350492 0.354511 0.356375 0.358900 0.364330 0.368115 0.372006 0.374126 0.377126 0.379273 0.387321 0.389541 0.395185 0.398569 0.402337 0.409621 0.412812 0.417722 0.423298 0.427160 0.427775 0.430561 0.435010 0.444980 0.452937 0.455824 0.457976 0.460394 0.466022 0.471376 0.476964 0.481492 0.483091 0.490263 0.492733 0.497199 0.505913 0.507942 0.515085 0.530657 0.544121 0.550313 0.555121 0.558485 0.570818 0.585320 0.593241 0.596833 0.604967 0.616795 0.621121 0.629977 0.634849 0.641386 0.645411 0.654929 0.672882 0.677062 0.685306 0.697437 0.721995 0.730843 0.732927 0.754035 0.757735 0.790602 0.797794 0.811107 0.830921 0.846661 0.859785 0.862511 0.877284 0.887458 0.888870 0.902925 0.922030 0.927767 0.929598 0.947312 0.950176 0.955273 0.962761 0.966226 0.980506 0.993038 1.002375 1.010883 1.017240 1.029585 1.031278 1.046047 1.057240 1.063319 1.065150 1.072063 1.081133 1.096256 1.102756 1.117922 1.119316 1.128676 1.144196 1.153859 1.160745 1.167355 1.171632 1.186445 1.189262 1.209653 1.212600 1.221033 1.232620 1.241568 1.252795 1.277187 1.315649 1.320351 1.348024 1.391828 1.403322 1.409386 1.439264 1.451261 1.460919 1.519610 1.543911 1.546781 1.615927 1.748052 1.764309 1.851219 22.285625 22.385716 22.449193 22.474641 22.546595 22.558832 22.559233 22.563907 22.569747 22.586637 22.596053 22.619951 22.634486 22.653068 22.675485 22.678001 22.682221 22.693042 22.695838 22.698789 22.705045 22.712441 22.779852 22.798006 31.574503 41.511478 41.560803 41.592035 29.115481 29.116309 29.116913 22.048864 15.955209 15.958005 15.958096 15.958804 15.954190 15.958042 15.958141 15.954360 15.957032 15.955565 15.955959 15.955893 15.954290 15.954446 15.956013 15.957481 15.955670 15.955968 15.957305 15.954289 15.954552 15.957855 15.957713 15.956516 2.466690 2.683249 2.641022 1.644618 1.533121 1.502699 1.427150 1.408763 1.651030 1.482695 1.604588 1.630431 1.572431 1.619187 1.596085 1.659288 1.506014 1.452659 1.442380 1.409245 1.481245 1.493073 1.556199 1.535233 1.300029 1.387830 1.439916 1.096512 1.194612 1.149955 1.268490 1.345643 1.863146 1.335687 1.231204 1.345743 1.297813 1.401392 1.250715 1.360100 1.115647 1.360689 1.217704 1.294680 1.287646 1.231461 1.471684 1.424393 1.363008 1.428140 1.244967 1.446376 1.261534 1.377007 1.529077 1.258578 1.495744 1.353531 1.396350 1.423201 1.382603 1.532009 1.458285 1.180440 1.537289 1.927141 1.508466 2.304977 1.633443 1.154475 1.468225 1.691628 1.270315 1.636325 2.184843 1.443628 1.501299 1.535992 1.431742 2.018108 1.596778 1.644095 1.005353 1.253997 1.425732 1.354833 1.361892 1.347832 1.462991 1.196581 1.459068 1.201660 1.300478 1.553266 1.160981 1.322232 1.197295 1.329820 1.187270 1.175958 1.364143 1.202146 1.417672 1.574411 1.361500 1.543973 1.530319 1.240997 1.448690 1.320367 1.372382 1.433177 1.373273 1.337509 1.417204 1.482016 1.582663 1.447741 1.542315 1.597203 1.462325 1.195124 1.444149 1.215995 1.222644 1.564205 1.607530 1.450399 1.402654 1.436500 1.513135 1.519516 1.572323 1.654033 1.424466 1.464012 1.496032 1.454130 1.625231 1.355177 1.392874 1.392401 1.541599 1.688675 1.637122 1.597504 1.805148 1.763994 1.464061 1.512362 1.558522 1.542809 1.719486 2.089057 1.857317 2.053020 1.797611 1.599465 1.668060 1.647721 1.988107 1.854121 1.887196 1.619620 1.769393 1.872614 1.975246 1.993819 2.032485 1.964127 2.360248 1.984558 2.087510 2.124197 2.124493 2.163033 2.117030 2.000643 1.836779 2.202043 2.047837 2.153885 1.922447 2.098866 2.185157 2.448234 2.130184 2.057763 1.827509 1.976371 1.985708 1.988831 2.131149 1.927207 1.914783 2.135132 2.288258 1.880823 2.006575 2.811722 2.230739 2.481885 2.988450 2.135333 2.137004 1.946402 1.964368 1.917853 2.259839 2.203874 2.848433 2.648087 2.367389 2.425029 2.175289 2.578538 2.542734 2.402993 2.582287 2.963688 2.737240 2.696100 2.728077 2.793121 2.804220 2.906723 2.881476 2.927480 2.873615 2.903523 2.974804 2.930275 2.946894 2.956599 2.984448 2.945922 2.898685 2.945475 3.013179 2.931622 2.954665 2.968522 2.640760 2.945633 3.062661 2.988600 2.992191 2.810471 2.842895 2.682403 2.648409 2.687654 2.683681 2.647911 2.715064 2.712612 2.759702 2.770118 2.867463 2.699686 2.705922 2.826782 2.719253 2.770075 2.806497 2.885868 2.909009 2.954189 3.030895 2.799861 2.824475 2.850919 3.054349 3.038595 3.123016 2.978801 3.106633 3.128927 4.227553 5.232565 5.033343 5.342991 57.409122 57.405409 57.413014 57.399077 57.404652 57.407174 57.411269 57.413173 57.406515 57.404711 57.407030 57.400227 57.405361 57.397934 57.381887 57.394013 57.382719 57.388374 57.387901 57.395950 57.394466 57.394939 57.382466 57.385094 80.072100 105.847356 105.840971 105.840785 1.204567756047D+03 PT23651.900S 2018-04-20T03:49:33.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13230 0.85935 0.94216 0.88329 1.00602 1.23976 1.20792 0.17669 0.43416 0.39307 1.13242 0.85921 0.96828 0.85130 1.29683 1.04844 1.07539 0.41446 0.35835 0.21018 1.13226 0.85948 0.93540 0.93099 1.14551 1.20605 1.11840 0.35819 0.44104 0.34903 1.15954 0.83068 0.83572 0.82449 0.95295 1.11395 0.90048 0.14287 0.28742 0.06936 1.17439 0.81400 0.72593 0.59449 0.85639 0.87888 0.84094 0.04400 0.14366 -0.00071 1.17431 0.81402 0.72261 0.59518 0.87479 0.85678 0.89700 0.04795 0.00240 0.06418 1.17426 0.81415 0.72153 0.63585 0.88426 0.90822 0.87859 0.11570 0.17154 0.12905 1.17426 0.81415 0.71955 0.65512 0.92362 0.88974 0.85919 0.20719 0.16289 0.07021 1.17435 0.81416 0.73204 0.62500 0.90541 0.89525 0.82308 0.11458 0.20284 0.08885 1.17435 0.81417 0.73218 0.62444 0.80128 0.91840 0.90411 0.10271 0.17745 0.12086 1.17426 0.81421 0.72200 0.62785 0.86187 0.91403 0.89382 0.08059 0.17496 0.16087 1.17427 0.81423 0.72213 0.62339 0.86864 0.90484 0.89385 0.08769 0.17221 0.16314 1.17427 0.81422 0.72342 0.62258 0.91405 0.89304 0.86084 0.17103 0.16427 0.06214 1.17442 0.81403 0.74947 0.66159 0.69259 0.94139 0.94990 0.04864 0.12874 0.20031 1.17453 0.81375 0.80145 0.25710 0.87553 0.74421 0.85786 0.06202 0.14235 0.07473 1.17434 0.81362 0.72987 0.68911 0.90352 0.85773 0.80193 0.10450 0.03377 0.01938 1.17434 0.81384 0.75371 0.38446 0.85707 0.84455 0.90692 -0.05335 0.04731 -0.14191 1.17436 0.81378 0.75494 0.38876 0.79604 0.89349 0.91404 0.16734 -0.17492 -0.12564 1.17434 0.81399 0.75145 0.54906 0.89099 0.84355 0.90155 0.11433 0.22160 0.10188 1.17435 0.81402 0.75093 0.54261 0.77150 0.94797 0.91130 0.21250 0.13675 0.14100 1.17436 0.81401 0.75264 0.54421 0.86906 0.82383 0.93509 0.05916 0.17403 0.23146 1.17433 0.81399 0.75081 0.54726 0.78303 0.92039 0.93449 0.23030 0.01455 0.21933 1.17438 0.81409 0.75426 0.51604 0.87436 0.83032 0.91964 0.06285 0.13890 0.17387 1.17438 0.81411 0.75513 0.51636 0.77343 0.92104 0.92736 0.23714 -0.04461 0.15257 1.17438 0.81411 0.75433 0.51348 0.88202 0.83820 0.90334 0.12623 0.20896 0.01199 1.17438 0.81409 0.75507 0.51648 0.77075 0.93694 0.91464 0.21945 0.11201 0.03156 1.17439 0.81413 0.75552 0.52476 0.88761 0.82957 0.90369 0.16671 0.14899 0.04054 1.17439 0.81414 0.75558 0.52559 0.77399 0.93947 0.90744 0.22306 0.11685 0.01547 0.51281 0.28899 0.50937 0.26684 0.51472 0.28973 0.51516 0.28048 0.50982 0.22818 0.51563 0.28588 0.51479 0.27266 0.51448 0.30180 0.51424 0.30708 0.51457 0.27287 0.51398 0.28370 0.51365 0.27887 0.51586 0.26873 0.51461 0.28910 0.51476 0.28883 0.51197 0.28310 0.51301 0.24926 0.51408 0.26012 0.47484 0.15421 0.51315 0.23261 0.51293 0.21329 0.51188 0.20770 0.51535 0.22502 0.51993 0.25211 0.51946 0.25037 0.51999 0.25297 0.51942 0.25040 0.52000 0.25135 0.51942 0.24858 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O 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 H H -0.274716 -0.214870 -0.476344 -0.117453 -0.071983 -0.049217 -0.433160 -0.475913 -0.375563 -0.369950 -0.424457 -0.424411 -0.399864 -0.361098 0.196470 -0.127767 0.413049 0.397806 -0.362736 -0.402938 -0.377842 -0.388483 -0.258701 -0.226912 -0.227032 -0.245361 -0.245912 -0.245964 0.198206 0.223789 0.195549 0.204361 0.262000 0.198487 0.212552 0.183722 0.178677 0.212566 0.202319 0.207487 0.215416 0.196293 0.196408 0.204933 0.237727 0.225802 0.370952 0.254233 0.273782 0.280426 0.259633 0.227959 0.230174 0.227042 0.230181 0.228642 0.232003 0.00000 -9.98748 -9.95418 -9.92679 -9.92008 -9.91847 -9.91672 -9.91145 -9.91012 -9.90759 -9.90689 -9.90627 -9.90581 -9.90204 -9.89799 -9.89756 -9.89729 -9.89687 -9.89618 -9.89598 -9.89300 -9.89139 -9.89119 -9.88835 -1.02008 -0.94604 -0.93498 -0.84602 -0.78054 -0.76775 -0.74381 -0.72648 -0.71395 -0.68563 -0.67459 -0.67121 -0.66990 -0.66408 -0.64229 -0.61424 -0.57167 -0.56283 -0.55663 -0.55096 -0.54360 -0.53314 -0.53211 -0.50678 -0.49616 -0.48490 -0.47964 -0.46891 -0.45226 -0.44476 -0.42729 -0.42246 -0.41979 -0.41253 -0.40744 -0.40138 -0.39787 -0.39518 -0.39376 -0.38597 -0.38009 -0.37486 -0.37359 -0.37229 -0.37129 -0.36328 -0.35710 -0.35538 -0.34215 -0.32803 -0.32476 -0.32175 -0.32063 -0.31987 -0.31234 -0.31185 -0.30565 -0.30237 -0.29858 -0.29552 -0.29412 -0.28734 -0.28590 -0.27956 -0.26840 -0.25897 -0.25471 -0.24452 -0.23436 -0.22665 -0.21664 -0.21347 -0.21121 -0.16989 -0.06058 -0.04363 -0.03678 -0.02749 -0.02543 0.02795 0.07177 0.07660 0.08397 0.08516 0.08702 0.09708 0.09843 0.09974 0.10180 0.10877 0.10979 0.11374 0.12094 0.12382 0.12898 0.13060 0.13534 0.13714 0.14060 0.14167 0.14654 0.15061 0.15096 0.15574 0.16065 0.16441 0.16787 0.17210 0.17445 0.17769 0.17845 0.18304 0.18400 0.19142 0.19294 0.19732 0.19908 0.20501 0.20878 0.21110 0.21490 0.21971 0.22397 0.22851 0.22949 0.23408 0.23746 0.24154 0.24491 0.24939 0.25544 0.26058 0.26525 0.26846 0.27406 0.27809 0.28024 0.28598 0.28689 0.29261 0.29689 0.30585 0.31632 0.31698 0.32130 0.32852 0.33413 0.33826 0.34461 0.34507 0.35049 0.35451 0.35637 0.35890 0.36433 0.36811 0.37201 0.37413 0.37713 0.37927 0.38732 0.38954 0.39518 0.39857 0.40234 0.40962 0.41281 0.41772 0.42330 0.42716 0.42777 0.43056 0.43501 0.44498 0.45294 0.45582 0.45798 0.46039 0.46602 0.47138 0.47696 0.48149 0.48309 0.49026 0.49273 0.49720 0.50591 0.50794 0.51508 0.53066 0.54412 0.55031 0.55512 0.55849 0.57082 0.58532 0.59324 0.59683 0.60497 0.61679 0.62112 0.62998 0.63485 0.64139 0.64541 0.65493 0.67288 0.67706 0.68531 0.69744 0.72200 0.73084 0.73293 0.75404 0.75773 0.79060 0.79779 0.81111 0.83092 0.84666 0.85978 0.86251 0.87728 0.88746 0.88887 0.90292 0.92203 0.92777 0.92960 0.94731 0.95018 0.95527 0.96276 0.96623 0.98051 0.99304 1.00237 1.01088 1.01724 1.02959 1.03128 1.04605 1.05724 1.06332 1.06515 1.07206 1.08113 1.09626 1.10276 1.11792 1.11932 1.12868 1.14420 1.15386 1.16075 1.16736 1.17163 1.18645 1.18926 1.20965 1.21260 1.22103 1.23262 1.24157 1.25279 1.27719 1.31565 1.32035 1.34802 1.39183 1.40332 1.40939 1.43926 1.45126 1.46092 1.51961 1.54391 1.54678 1.61593 1.74805 1.76431 1.85122 22.28563 22.38572 22.44919 22.47464 22.54659 22.55883 22.55923 22.56391 22.56975 22.58664 22.59605 22.61995 22.63449 22.65307 22.67548 22.67800 22.68222 22.69304 22.69584 22.69879 22.70505 22.71244 22.77985 22.79801 31.57450 41.51148 41.56080 41.59204 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 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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 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13237 0.85932 0.94401 0.90341 1.00040 1.23122 1.19106 0.19279 0.43140 0.41022 1.13253 0.85912 0.97454 0.86726 1.28436 1.03541 1.05845 0.42529 0.34427 0.24277 1.13232 0.85943 0.94006 0.93409 1.07270 1.15465 1.21978 0.29610 0.41420 0.45320 1.15944 0.83078 0.82890 0.80203 0.94400 1.15224 0.90027 0.12131 0.31228 0.06395 1.17439 0.81402 0.72704 0.58970 0.83272 0.86094 0.88365 0.03216 0.11478 0.01237 1.17431 0.81400 0.72288 0.59404 0.88591 0.86409 0.87362 0.07544 0.04567 0.01297 1.17426 0.81416 0.72162 0.64278 0.88926 0.92448 0.85654 0.13721 0.22116 0.05814 1.17429 0.81419 0.72057 0.65366 0.89094 0.89395 0.87350 0.15992 0.17288 0.14135 1.17435 0.81417 0.73188 0.62475 0.88883 0.92479 0.81130 0.13387 0.22907 0.03554 1.17435 0.81418 0.73208 0.62464 0.84586 0.92975 0.84887 0.13037 0.21282 0.05243 1.17427 0.81422 0.72177 0.63503 0.87035 0.90523 0.88991 0.09530 0.16756 0.13893 1.17429 0.81424 0.72151 0.63239 0.87113 0.89271 0.89365 0.09956 0.15015 0.17226 1.17428 0.81423 0.72331 0.62573 0.89378 0.89640 0.87199 0.13714 0.16429 0.09510 1.17445 0.81404 0.74834 0.66777 0.76987 0.94653 0.85500 0.09726 0.15325 0.16767 1.17464 0.81376 0.80265 0.29189 0.82390 0.74381 0.86234 0.06261 0.14819 0.07187 1.17443 0.81362 0.72666 0.72126 0.89366 0.81433 0.81655 0.08376 0.04686 0.05231 1.17439 0.81387 0.75208 0.41537 0.84722 0.91510 0.82207 -0.09149 -0.15305 0.10307 1.17441 0.81382 0.75262 0.42543 0.78586 0.88951 0.90095 0.17948 -0.19013 -0.12145 1.17438 0.81399 0.75371 0.54982 0.88199 0.93084 0.80218 0.05853 0.20794 0.16866 1.17439 0.81402 0.75264 0.55678 0.75591 0.95242 0.90343 0.21936 0.15796 0.09152 1.17439 0.81402 0.75258 0.55708 0.88952 0.91198 0.81050 0.09920 0.16734 0.21641 1.17436 0.81401 0.74978 0.56514 0.77313 0.91002 0.93810 0.25035 0.01407 0.21857 1.17441 0.81413 0.75456 0.52496 0.88435 0.91200 0.80976 0.09331 0.05132 0.22078 1.17442 0.81413 0.75476 0.53156 0.76324 0.91219 0.92856 0.24172 -0.05275 0.15695 1.17441 0.81414 0.75417 0.52646 0.88095 0.92161 0.80246 0.05520 0.13533 0.15848 1.17441 0.81412 0.75383 0.53310 0.76434 0.93237 0.90834 0.23564 0.14075 -0.01141 1.17442 0.81416 0.75549 0.53690 0.89603 0.90083 0.80459 0.16341 0.00302 0.19293 1.17442 0.81416 0.75538 0.53891 0.76292 0.92954 0.90973 0.22968 0.08655 0.04095 0.51195 0.30259 0.51473 0.24338 0.51491 0.26234 0.51334 0.28017 0.51430 0.24751 0.51351 0.28395 0.51691 0.26823 0.51029 0.31665 0.51052 0.32000 0.51696 0.27023 0.51344 0.28513 0.51530 0.26729 0.51522 0.26773 0.51312 0.29587 0.51375 0.29092 0.51245 0.28457 0.51198 0.25072 0.51078 0.22657 0.47321 0.15255 0.51683 0.23799 0.51117 0.21079 0.51105 0.20524 0.51400 0.21704 0.51636 0.26009 0.51598 0.25764 0.51642 0.26029 0.51629 0.25712 0.51626 0.25832 0.51595 0.25550 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O 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 H H -0.296193 -0.224001 -0.476515 -0.115210 -0.041773 -0.062948 -0.439612 -0.495264 -0.368545 -0.365339 -0.412569 -0.421903 -0.396236 -0.394187 0.204332 -0.143444 0.401363 0.389503 -0.342025 -0.378417 -0.393017 -0.407533 -0.239579 -0.224784 -0.223215 -0.245478 -0.241780 -0.242241 0.185458 0.241887 0.222744 0.206493 0.238188 0.202539 0.214857 0.173064 0.169474 0.212807 0.201438 0.217408 0.217058 0.191016 0.195327 0.202972 0.237302 0.262653 0.374246 0.245183 0.278041 0.283708 0.268967 0.223550 0.226379 0.223286 0.226588 0.225422 0.228553 0.00000 1.38371401e+00 -5.20263671e-01 -1.52801554e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5170 -1.3224 -0.3884 3.7775 -155.1604 -158.7035 -163.1422 -0.2083 1.3750 1.4243 3.8416 0.2985 -4.1402 -0.2083 1.3750 1.4243 -49.9290 -8.7307 -37.8539 -49.4471 17.6033 37.9687 -21.3905 -8.9186 -9.1507 -8.5418 -11676.3440 -1983.5384 -2913.5252 51.8819 -407.0696 159.5604 -352.0450 -33.2691 -357.6129 -2315.2782 -2423.4188 -832.2243 -122.6366 -42.6628 126.7619 0 -1210.7724078 7.82E-9 8.33E-6 2.8561444,0.2219576,-3.078102,-0.1548929,1.0222452,1.0589101 C01 [X(C24H29N1O3)] 1.383714 -0.5202637 -0.1528016 @ -0.000023674 0.000014737 -0.000007162 0.000007056 0.000009123 -0.000010919 -0.000001294 0.000002294 -0.000023834 0.000003959 -0.000005038 -0.000008531 0.000002051 0.000010151 -0.000000243 0.000004162 0.000011937 0.000010227 -0.000004126 0.000009756 0.000001580 0.000007463 0.000009320 0.000000927 -0.000000919 0.000010779 -0.000007107 -0.000001711 0.000007433 0.000009323 -0.000010619 0.000000972 0.000006604 0.000003089 -0.000000497 0.000011963 -0.000005011 -0.000008954 -0.000008036 0.000003975 -0.000025785 0.000002938 0.000019858 -0.000012675 0.000012626 -0.000021387 0.000027048 0.000032156 0.000020880 -0.000029592 -0.000004536 0.000002727 -0.000023562 -0.000023740 -0.000000046 0.000010328 -0.000007015 0.000001656 -0.000002219 0.000013862 -0.000015575 0.000003333 0.000003403 0.000004454 -0.000002781 0.000010364 -0.000003115 0.000000667 -0.000001766 0.000000637 -0.000014193 0.000005686 0.000007894 -0.000000963 -0.000011219 0.000002891 0.000003469 0.000012014 -0.000001161 -0.000001464 0.000000536 0.000000773 0.000001369 -0.000001918 -0.000000692 0.000003871 0.000002260 0.000002146 -0.000001208 -0.000001784 -0.000000461 -0.000004042 -0.000002967 0.000000838 -0.000006983 0.000004021 -0.000004341 0.000006939 -0.000001204 0.000000304 0.000006569 0.000005409 0.000000879 0.000004728 0.000000910 0.000000469 0.000004223 0.000000718 0.000000417 0.000001390 0.000000234 -0.000001204 0.000000869 -0.000001655 0.000000277 0.000007357 -0.000002333 0.000001557 0.000006285 -0.000004453 -0.000001380 -0.000003918 -0.000000768 -0.000000339 -0.000005238 0.000000446 -0.000000973 -0.000002499 -0.000001761 -0.000001675 -0.000000330 0.000000730 -0.000003523 0.000006557 -0.000001118 0.000005044 0.000000830 -0.000013469 -0.000000062 -0.000005680 -0.000001338 0.000001052 -0.000004238 0.000000128 -0.000001248 -0.000002326 -0.000001975 -0.000001497 -0.000001919 -0.000008107 -0.000004609 -0.000000937 0.000002777 0.000001630 0.000001150 0.000000573 0.000002467 -0.000007191 0.000002296 -0.000000439 -0.000000782 -0.000005900 0.000000852 -0.000003011 0.000007021 -0.000001366 0.000001756 -0.000004504 0.000000991 -0.000007213 0.000007628 350.26169999999973 AuxInfo=1/0/N:27,28,23,25,24,26,12,13,11,8,19,21,20,22,7,10,9,14,6,17,18,5,15,16,4,2,3,1/E:(1,2)(3,4,5,6)(11,12,13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,26.1/rA:57OO1ONCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s4;s4;s8s9;s7;s10s12;s1s6;s1s2;s3s15;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000299370 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C24H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 350.26169999999973 0 1 AuxInfo=1/0/N:27,28,23,25,24,26,12,13,11,8,19,21,20,22,7,10,9,14,6,17,18,5,15,16,4,2,3,1/E:(1,2)(3,4,5,6)(11,12,13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,26.1/rA:57OO1ONCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s4;s4;s8s9;s7;s10s12;s1s6;s1s2;s3s15;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15922.inp" -scrdir="/scratch/" chk=000299370-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 000299370 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 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000484 0.000103 0.072596 0.022900 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.447646e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2651.6900212056 338 788 338 102 102 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 57 57 57 1.00e+00 60 F C24H29NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 350.26169999999973 AuxInfo=1/0/N:27,28,23,25,24,26,12,13,11,8,19,21,20,22,7,10,9,14,6,17,18,5,15,16,4,2,3,1/E:(1,2)(3,4,5,6)(11,12,13,14)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,20.3,21.3,23.3,26.1/rA:57OO1ONCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s6;s4;s4;s8s9;s7;s10s12;s1s6;s1s2;s3s15;s16;s16;s17;s18;s17;s18;s19;s20;s21;s22;s23s25;s24s26;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s3;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2862232 0.1012142 0.0892627 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= 25651 NPrTT= 129961 LenC2= 21481 LenP2D= 65009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 9.23D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 317 317 318 320 321 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1210.25787707327 -1210.24019492099 0.017682152279 -1210.56867602429 -0.328481103303 -1210.62220796661 -0.053531942323 -1210.76584911062 -0.143641144004 -1210.77032653672 -0.004477426099 -1210.77148119521 -0.001154658491 -1210.77188017559 -0.000398980382 -1210.77190218569 -0.000022010100 -1210.77223230600 -0.000330120307 -1210.77224453615 -0.000012230149 -1210.77223889034 0.000005645807 -1210.77224622351 -0.000007333174 -1210.77224641209 -0.000000188579 -1210.77224641621 -0.000000004120 -1210.77224641641 -0.000000000196 -1210.77224641647 -0.000000000062 -1210.77224641654 -0.000000000068 -1210.77224642 18 1.204568373070e+03 -8.122901883155e+03 3.055871242463e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366016 IEndB= 366016 NGot= 939524096 MDV= 939289303 LenX= 939289303 LenY= 939174618 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523184 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 710000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 4.21D+02 6.17D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 1.26D+02 1.94D+00. 171 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 5.95D-01 5.38D-02. 171 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.84D-04 6.25D-04. 101 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 4.70D-08 1.62D-05. 5 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 4.10D-12 2.09D-07. 3 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 2.31D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 793 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.739 -15.304 259.420 -3.027 2.978 243.314 417.747 -29.886 439.058 -4.781 9.061 517.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13535.400S 2018-04-20T04:46:14.000+02:00 -18.81833 -18.77153 -18.76282 -13.98964 -10.03662 -9.98748 -9.95418 -9.92677 -9.92010 -9.91847 -9.91670 -9.91144 -9.91011 -9.90760 -9.90691 -9.90628 -9.90581 -9.90206 -9.89799 -9.89756 -9.89729 -9.89688 -9.89617 -9.89598 -9.89301 -9.89138 -9.89118 -9.88834 -1.02008 -0.94604 -0.93498 -0.84600 -0.78055 -0.76775 -0.74380 -0.72647 -0.71395 -0.68563 -0.67459 -0.67121 -0.66990 -0.66408 -0.64229 -0.61424 -0.57166 -0.56283 -0.55663 -0.55096 -0.54360 -0.53314 -0.53211 -0.50678 -0.49616 -0.48490 -0.47965 -0.46892 -0.45226 -0.44473 -0.42727 -0.42246 -0.41979 -0.41253 -0.40744 -0.40138 -0.39787 -0.39518 -0.39376 -0.38597 -0.38009 -0.37486 -0.37359 -0.37229 -0.37129 -0.36328 -0.35710 -0.35538 -0.34216 -0.32803 -0.32477 -0.32176 -0.32064 -0.31988 -0.31235 -0.31186 -0.30565 -0.30237 -0.29858 -0.29552 -0.29412 -0.28734 -0.28590 -0.27956 -0.26841 -0.25898 -0.25471 -0.24452 -0.23437 -0.22665 -0.21664 -0.21347 -0.21121 -0.16988 -0.06059 -0.04364 -0.03678 -0.02748 -0.02543 0.02794 0.07178 0.07662 0.08398 0.08519 0.08703 0.09707 0.09841 0.09975 0.10180 0.10875 0.10978 0.11373 0.12095 0.12382 0.12898 0.13059 0.13534 0.13715 0.14059 0.14166 0.14656 0.15060 0.15097 0.15573 0.16064 0.16440 0.16788 0.17210 0.17445 0.17769 0.17844 0.18303 0.18400 0.19142 0.19295 0.19730 0.19907 0.20502 0.20877 0.21108 0.21490 0.21972 0.22396 0.22852 0.22949 0.23410 0.23744 0.24155 0.24488 0.24937 0.25543 0.26057 0.26524 0.26845 0.27403 0.27805 0.28022 0.28597 0.28688 0.29257 0.29686 0.30585 0.31630 0.31696 0.32129 0.32853 0.33414 0.33828 0.34466 0.34505 0.35053 0.35454 0.35638 0.35891 0.36435 0.36812 0.37201 0.37413 0.37714 0.37923 0.38731 0.38954 0.39520 0.39855 0.40235 0.40961 0.41279 0.41771 0.42327 0.42716 0.42775 0.43056 0.43502 0.44498 0.45294 0.45582 0.45798 0.46035 0.46603 0.47139 0.47694 0.48150 0.48310 0.49025 0.49274 0.49722 0.50590 0.50796 0.51498 0.53062 0.54410 0.55031 0.55515 0.55850 0.57084 0.58536 0.59326 0.59688 0.60501 0.61682 0.62113 0.62999 0.63486 0.64138 0.64541 0.65492 0.67293 0.67703 0.68535 0.69748 0.72200 0.73084 0.73291 0.75405 0.75776 0.79062 0.79793 0.81112 0.83094 0.84668 0.85980 0.86250 0.87730 0.88745 0.88886 0.90291 0.92203 0.92776 0.92960 0.94730 0.95018 0.95527 0.96278 0.96622 0.98049 0.99303 1.00237 1.01087 1.01723 1.02956 1.03128 1.04603 1.05724 1.06335 1.06513 1.07205 1.08110 1.09625 1.10277 1.11790 1.11933 1.12868 1.14420 1.15387 1.16076 1.16734 1.17164 1.18644 1.18926 1.20967 1.21260 1.22103 1.23262 1.24158 1.25282 1.27718 1.31564 1.32032 1.34804 1.39183 1.40332 1.40939 1.43930 1.45128 1.46092 1.51960 1.54391 1.54679 1.61595 1.74800 1.76432 1.85121 22.28562 22.38571 22.44920 22.47464 22.54660 22.55882 22.55923 22.56391 22.56974 22.58663 22.59606 22.61996 22.63449 22.65306 22.67549 22.67800 22.68222 22.69304 22.69584 22.69879 22.70505 22.71244 22.77984 22.79800 31.57453 41.51146 41.56080 41.59203 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O 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 H H -0.296201 -0.224064 -0.476487 -0.115258 -0.041960 -0.062040 -0.439328 -0.496164 -0.368316 -0.364969 -0.412471 -0.422181 -0.396262 -0.394251 0.204533 -0.143556 0.401543 0.389226 -0.342111 -0.378170 -0.393093 -0.407497 -0.239581 -0.224797 -0.223206 -0.245467 -0.241759 -0.242203 0.185401 0.241777 0.222641 0.206495 0.238288 0.202711 0.214820 0.173007 0.169359 0.212730 0.201450 0.217386 0.217083 0.191022 0.195327 0.202931 0.237241 0.262624 0.374280 0.245178 0.277975 0.283713 0.268955 0.223551 0.226366 0.223278 0.226573 0.225404 0.228524 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 O O O 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 -0.296201 -0.224064 -0.102208 -0.115258 0.143441 0.179737 -0.010192 -0.055165 0.019511 0.017120 0.006365 -0.014076 0.001996 0.105614 0.204533 -0.143556 0.401543 0.389226 -0.096932 -0.100195 -0.109380 -0.138541 -0.016030 0.001569 0.000071 -0.018895 -0.016355 -0.013679 0.00000 -1.39417210e+00 4.13632583e-01 3.06936839e-01 2.86739432e+02 -1.53041968e+01 2.59420177e+02 -3.02650827e+00 2.97798346e+00 2.43314054e+02 -34.4443 -2.6909 -2.5452 -0.0005 0.0004 0.0007 10.7539 16.4602 24.4583 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -26.3403 12.0473 22.4429 28.6405 38.4533 50.1822 56.9863 79.5204 102.2782 118.9294 138.6108 146.4281 183.9529 211.3275 217.0015 242.1956 249.4085 274.2030 278.2137 295.9854 313.7312 319.2681 329.5609 359.3267 362.7278 377.9309 391.2733 402.8238 405.7770 406.9844 421.1786 444.5889 475.4719 486.2767 514.5822 536.0049 540.3046 554.3646 600.4000 615.8791 616.8338 641.0773 664.4783 695.9097 702.6068 709.3140 726.2434 737.0926 759.2096 768.0066 809.4065 833.9819 845.0063 850.5883 852.6348 862.9088 875.3206 884.0793 897.3961 900.3700 913.0911 929.2465 938.1748 944.1142 958.5198 978.9390 979.8361 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