Gaussian 09 GINC-KIMIK2073 CBGUSER 000005668 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.2362999999998 0 1 AuxInfo=1/0/N:20,26,12,25,24,13,23,22,17,10,14,16,8,19,15,18,9,7,21,6,11,4,5,3,1,2/CRV:4.3,5.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,24.1/rA:52OOO1NNCCCC3CCCCCC3CCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s5s7;s6;s1s5s8;s6;s10;s4s13;s9;s4;s15s16;s5;s15s18;s12;s2s3s11;s18;s19;s22;s23s24;s2;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s20;s20;s20;s1;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5781.inp" -scrdir="/scratch/" chk=000005668.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005668 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20 22 22 23 23 24 24 25 26 26 26 11 45 21 26 21 7 14 16 9 11 18 7 8 10 12 9 27 11 28 29 15 13 30 31 21 20 32 33 14 34 35 36 37 17 19 17 38 39 40 41 19 22 23 42 43 44 24 46 25 47 25 48 49 50 51 52 1.4215 0.9724 1.3634 1.4311 1.2235 1.4803 1.4719 1.4848 1.3634 1.4663 1.3853 1.5438 1.5592 1.5478 1.5488 1.4799 1.1026 1.5603 1.0949 1.099 1.3686 1.5366 1.0996 1.0929 1.5025 1.5087 1.0945 1.0958 1.5368 1.0964 1.0965 1.0966 1.0981 1.4901 1.4198 1.556 1.0988 1.0968 1.0955 1.097 1.4097 1.4047 1.4101 1.091 1.0926 1.0973 1.3979 1.0843 1.3975 1.0865 1.3908 1.087 1.0867 1.0932 1.0942 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 21 7 7 14 9 9 11 7 7 7 8 8 10 4 4 4 6 6 9 6 6 6 11 11 28 5 5 7 6 6 6 13 13 30 1 1 1 5 5 8 6 6 6 20 20 32 10 10 10 14 14 34 4 4 4 13 13 36 9 9 17 4 4 4 17 17 38 15 15 15 16 16 40 5 5 19 15 15 18 12 12 12 42 42 43 2 2 3 18 18 24 19 19 25 22 22 25 23 23 24 2 2 2 50 50 51 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 45 26 14 16 16 11 18 18 8 10 12 10 12 12 6 9 27 9 27 27 11 28 29 28 29 29 7 15 15 13 30 31 30 31 31 5 8 21 8 21 21 20 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 17 19 19 17 38 39 38 39 39 16 40 41 40 41 41 19 22 22 18 23 23 42 43 44 43 44 44 3 11 11 24 46 46 25 47 47 25 48 48 24 49 49 50 51 52 51 52 52 108.3071 115.4411 109.0461 110.9446 111.3736 122.3783 108.5127 128.9574 106.6744 106.7749 113.3514 111.0365 109.9151 109.0532 112.4216 110.8932 108.3322 110.1735 108.8388 105.9336 114.2792 111.8439 106.0801 110.318 109.8894 103.8084 124.1196 110.2773 125.6019 111.8862 108.5048 113.7239 107.0228 110.7254 104.4645 107.023 110.1479 107.0717 113.7447 110.6892 107.9727 110.6235 111.7931 111.4565 108.9793 108.6558 105.1371 113.0158 109.595 109.1732 109.4206 109.1384 106.2731 111.9203 109.6884 110.6303 108.2261 109.1295 107.0984 120.5035 106.6237 132.8537 112.7602 109.8503 109.9499 109.0487 107.964 107.0904 111.2883 110.5437 108.5377 109.5007 109.1251 107.7616 107.1968 131.4839 121.3146 107.3026 133.6774 119.0179 114.3425 113.3258 108.3312 109.292 105.6158 105.2377 126.4163 109.5343 124.0494 118.4072 121.7108 119.8774 119.5723 120.6062 119.8212 121.0457 119.3785 119.5749 120.6401 119.5864 119.7735 108.1018 110.2177 110.2441 108.736 108.741 110.7328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 45 26 26 21 21 21 14 14 14 16 16 16 7 7 7 16 16 16 7 7 7 14 14 14 11 11 18 18 9 9 9 18 18 18 9 9 11 11 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 10 10 10 4 4 6 6 27 27 6 6 6 28 28 28 29 29 29 5 5 7 7 6 6 6 30 30 30 31 31 31 1 1 5 5 8 8 6 6 6 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 9 9 9 19 19 19 9 9 17 17 4 4 4 38 38 38 39 39 39 5 5 22 22 5 5 19 19 15 15 18 18 18 18 46 46 19 19 47 47 22 22 48 48 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 11 11 11 21 21 26 26 26 7 7 7 7 7 7 14 14 14 14 14 14 16 16 16 16 16 16 9 9 9 9 11 11 11 11 11 11 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 17 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 5 8 21 3 11 50 51 52 6 9 27 6 9 27 13 36 37 13 36 37 17 38 39 17 38 39 7 15 7 15 1 8 21 1 8 21 19 22 19 22 4 9 27 4 9 27 4 9 27 11 28 29 11 28 29 11 28 29 13 30 31 13 30 31 13 30 31 20 32 33 20 32 33 20 32 33 5 15 5 15 5 15 1 5 21 1 5 21 1 5 21 17 19 17 19 14 34 35 14 34 35 14 34 35 2 3 2 3 2 3 42 43 44 42 43 44 42 43 44 4 36 37 4 36 37 4 36 37 16 40 41 16 40 41 18 23 18 23 15 40 41 15 40 41 15 40 41 15 23 15 23 24 46 24 46 25 47 25 47 25 48 25 48 24 49 24 49 23 49 23 49 -175.478 -51.3604 65.8011 0.0096 179.9787 179.9891 61.2706 -61.2712 64.7705 -171.3927 -55.5414 -172.207 -48.3701 67.4812 -57.322 -177.4587 64.6122 179.9122 59.7755 -58.1536 61.7004 -60.1533 -177.7621 -176.6301 61.5162 -56.0927 6.8522 -172.7679 -177.2549 3.125 116.7956 -5.09 -126.8571 -58.1939 179.9205 58.1534 -2.3181 178.4745 173.2207 -5.9867 179.7396 55.5038 -60.2416 -61.4663 174.2978 58.5525 58.6339 -65.602 178.6527 -56.7844 176.9728 64.4433 -172.7602 60.9971 -51.5325 66.4868 -59.7559 -172.2855 52.3873 -65.4616 178.7661 168.301 50.4521 -65.3202 -70.4385 171.7125 55.9402 -177.4547 60.8961 -56.447 63.282 -58.3672 -175.7104 -58.6591 179.6917 62.3486 -158.8444 20.7173 -33.7312 145.8305 83.8269 -96.6114 -88.5482 31.5891 154.8514 38.4854 158.6228 -78.1149 152.3524 -87.5103 35.752 175.9889 -2.6144 -3.6242 177.7724 -49.2506 73.0721 -170.9075 69.4806 -168.1968 -52.1764 -177.2445 -54.9218 61.0986 -178.5522 1.4178 65.1308 -114.8992 -59.9695 120.0005 -57.9504 68.205 -175.411 65.3423 -168.5023 -52.1184 179.3947 -54.45 61.934 51.1112 172.0985 -71.6795 -71.309 49.6784 165.9004 172.7878 -66.2249 49.9971 13.8218 135.7338 -106.2794 -168.0038 -46.0918 71.895 1.1222 -179.4343 -177.2363 2.2072 -42.5565 -165.0718 77.1966 79.7488 -42.7665 -160.4981 -164.2247 73.26 -44.4716 0.7194 -178.8203 -179.9756 0.4847 178.9674 -0.2578 -0.1463 -179.3715 -179.8939 0.2757 -0.5016 179.6681 -0.1771 -179.8392 179.0627 -0.5993 0.1907 -179.8644 -179.9776 -0.0327 0.1553 -179.7895 179.8167 -0.128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 312 312 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 19483 LenP2D= 61347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.59D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00211 0.00299 0.00506 0.00548 0.00642 0.00707 0.00963 0.01112 0.01208 0.01407 0.01484 0.01612 0.01721 0.01916 0.01972 0.02024 0.02048 0.02066 0.02109 0.02153 0.02156 0.02180 0.02206 0.02265 0.02790 0.03171 0.03396 0.03465 0.03667 0.03987 0.04228 0.04271 0.04579 0.04695 0.04803 0.04915 0.05043 0.05099 0.05404 0.05496 0.05518 0.05574 0.05831 0.05933 0.06025 0.06219 0.07049 0.07628 0.08012 0.08180 0.08196 0.08394 0.08751 0.08909 0.08979 0.09144 0.09257 0.09273 0.09348 0.10124 0.10426 0.10791 0.11433 0.11980 0.12550 0.13459 0.14291 0.14689 0.15524 0.15818 0.15961 0.15998 0.16000 0.16014 0.16019 0.16031 0.16073 0.16095 0.16333 0.16875 0.17888 0.18352 0.19414 0.20271 0.22005 0.22459 0.22634 0.22951 0.23387 0.23823 0.24587 0.24845 0.25344 0.25682 0.26173 0.26307 0.26616 0.26694 0.27220 0.28167 0.29324 0.29856 0.31000 0.31602 0.32449 0.33244 0.33382 0.33582 0.33735 0.33787 0.33859 0.33938 0.34001 0.34027 0.34045 0.34063 0.34071 0.34090 0.34142 0.34196 0.34253 0.34312 0.34321 0.34342 0.34436 0.34477 0.34522 0.34753 0.34966 0.35167 0.35203 0.35242 0.35468 0.35806 0.36644 0.38662 0.40330 0.41311 0.42798 0.43390 0.45108 0.45485 0.45995 0.46702 0.47215 0.48177 0.49582 0.53093 0.88701 RFO step: Lambda=-7.62172176D-08. 1 2 3 0.00100641 0.00000166 0.00000000 0.00000161 0.00000012 0.00000012 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 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 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 2.75600 1.88462 2.59471 2.81293 2.37469 2.80091 2.80506 2.81647 2.65910 2.79248 2.67768 2.95128 2.94395 2.93927 2.94740 2.81270 2.13552 2.94947 2.08498 2.08960 2.60925 2.93021 2.09993 2.08928 2.95206 2.91718 2.08733 2.08797 2.92379 2.08911 2.09201 2.08988 2.12448 2.85444 2.74425 2.93642 2.11942 2.08953 2.09427 2.09449 2.73324 2.66685 2.67923 2.08743 2.09048 2.08927 2.66866 2.06725 2.66392 2.07100 2.69026 2.07077 2.07082 2.07505 2.08288 2.08302 1.88694 2.02624 1.90466 1.94476 1.97466 2.15677 1.87695 2.23360 1.82372 1.84200 1.93583 1.92843 1.96562 1.95956 1.97570 1.91279 1.90726 1.91848 1.84721 1.90021 2.01076 1.93591 1.89035 1.84533 1.89307 1.88442 2.12909 1.94073 2.21269 1.93511 1.90031 1.93936 1.90165 1.92389 1.86156 1.94020 1.88737 1.86348 1.94345 1.88312 1.94508 2.01263 1.89869 1.88392 1.88849 1.92335 1.84990 1.95693 1.91693 1.91591 1.90156 1.89912 1.87129 1.93838 1.89532 1.93322 1.92063 1.90033 1.87495 2.09332 1.86126 2.32609 1.95921 1.93181 1.88238 1.89983 1.91434 1.87434 1.91673 1.95165 1.92079 1.89838 1.90859 1.86667 1.87338 2.28397 2.12582 1.87245 2.33111 2.07962 1.94514 1.96351 1.91676 1.89446 1.86828 1.87181 2.16684 1.97089 2.14519 2.05462 2.13377 2.09478 2.07933 2.10109 2.10276 2.11748 2.08038 2.08532 2.10950 2.09153 2.08215 1.82519 1.91234 1.92037 1.94268 1.94699 1.91447 1.68614 -2.45857 -0.36357 0.05070 -3.06656 -3.10477 1.09449 -1.01173 1.11682 -3.01792 -0.93701 -2.97323 -0.82478 1.25613 -1.00163 -3.11583 1.11237 3.10581 0.99161 -1.06337 1.13694 -0.98974 -3.03545 -2.99244 1.16407 -0.88165 0.13856 -2.96581 3.10303 -0.00133 1.98286 -0.12287 -2.26260 -0.94396 -3.04970 1.09376 0.00271 -3.13296 2.95698 -0.17869 -3.11473 1.02315 -1.02616 -1.08036 3.05752 1.00821 1.04602 -1.09929 3.13459 -1.08266 3.10530 1.04025 -3.05623 1.13173 -0.93331 1.02001 -1.07521 -3.14026 0.96082 -1.13109 3.10683 2.92269 0.83079 -1.21449 -1.15017 3.04111 0.99584 -3.07152 1.08707 -0.91277 1.17470 -0.94989 -2.94974 -1.01546 -3.14004 1.14330 -2.80014 0.29812 -0.61823 2.48002 1.39780 -1.78713 -1.50716 0.62933 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0.00002 -0.00007 0.00002 -0.00020 -0.00011 0.00005 -0.00001 0.00006 0.00000 -0.00003 0.00003 -0.00012 -0.00006 0.00015 -0.00003 -0.00010 -0.00024 0.00011 0.00004 -0.00002 -0.00005 -0.00002 -0.00015 0.00005 -0.00009 -0.00001 -0.00002 0.00009 0.00000 0.00003 0.00008 0.00000 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00013 -0.00003 -0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00004 -0.00002 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00013 0.00010 0.00002 0.00000 0.00002 0.00005 -0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00006 -0.00006 0.00005 -0.00003 -0.00006 0.00001 0.00003 0.00000 0.00001 0.00007 0.00001 -0.00007 -0.00002 0.00001 -0.00002 0.00004 -0.00001 -0.00010 0.00008 -0.00011 0.00002 0.00003 0.00008 -0.00016 0.00022 -0.00002 0.00002 0.00024 -0.00030 0.00001 0.00002 -0.00007 0.00002 -0.00003 0.00006 -0.00005 0.00002 0.00001 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0.00020 0.00011 0.00024 0.00022 0.00014 0.00017 0.00013 0.00009 0.00011 0.00007 0.00003 0.00012 0.00008 0.00004 0.00001 0.00017 0.00007 0.00023 0.00011 0.00027 -0.00020 -0.00024 -0.00013 -0.00016 -0.00020 -0.00009 -0.00019 -0.00024 -0.00013 0.00007 0.00005 -0.00007 -0.00009 -0.00025 -0.00029 -0.00023 -0.00020 -0.00024 -0.00018 -0.00007 -0.00011 -0.00005 -0.00160 -0.00192 -0.00153 -0.00185 -0.00152 -0.00184 0.00253 0.00242 0.00250 0.00257 0.00247 0.00254 0.00263 0.00253 0.00260 0.00015 0.00016 0.00014 0.00016 0.00017 0.00016 0.00013 0.00014 0.00013 -0.00011 -0.00015 -0.00017 -0.00008 -0.00012 -0.00015 -0.00004 -0.00006 -0.00006 -0.00009 0.00016 0.00017 0.00021 0.00017 0.00017 0.00022 0.00011 0.00012 0.00017 0.00001 0.00004 -0.00012 -0.00010 -0.00006 0.00009 0.00011 0.00026 0.00005 0.00005 0.00002 0.00002 -0.00005 0.00002 -0.00019 -0.00013 0.00003 -0.00001 0.00004 0.00000 -0.00002 0.00002 -0.00009 -0.00005 2.75615 1.88459 2.59461 2.81269 2.37480 2.80096 2.80503 2.81642 2.65909 2.79233 2.67773 2.95119 2.94394 2.93925 2.94748 2.81271 2.13555 2.94955 2.08498 2.08964 2.60923 2.93020 2.09991 2.08928 2.95194 2.91716 2.08729 2.08800 2.92380 2.08912 2.09201 2.08988 2.12451 2.85442 2.74425 2.93644 2.11945 2.08953 2.09429 2.09448 2.73327 2.66682 2.67922 2.08748 2.09048 2.08925 2.66867 2.06725 2.66394 2.07101 2.69026 2.07077 2.07082 2.07505 2.08290 2.08304 1.88681 2.02634 1.90468 1.94476 1.97468 2.15682 1.87694 2.23362 1.82375 1.84199 1.93581 1.92843 1.96568 1.95950 1.97576 1.91276 1.90720 1.91850 1.84724 1.90020 2.01077 1.93598 1.89036 1.84526 1.89305 1.88442 2.12907 1.94076 2.21267 1.93501 1.90039 1.93926 1.90167 1.92393 1.86164 1.94004 1.88759 1.86346 1.94347 1.88336 1.94477 2.01265 1.89870 1.88386 1.88850 1.92332 1.84995 1.95689 1.91695 1.91592 1.90154 1.89912 1.87133 1.93838 1.89533 1.93323 1.92064 1.90033 1.87493 2.09336 1.86124 2.32608 1.95925 1.93181 1.88239 1.89979 1.91435 1.87431 1.91673 1.95166 1.92081 1.89833 1.90863 1.86663 1.87335 2.28398 2.12583 1.87247 2.33110 2.07960 1.94531 1.96342 1.91678 1.89434 1.86820 1.87190 2.16683 1.97094 2.14515 2.05461 2.13373 2.09483 2.07933 2.10108 2.10276 2.11749 2.08037 2.08532 2.10949 2.09154 2.08215 1.82526 1.91247 1.92038 1.94269 1.94691 1.91433 1.68924 -2.45540 -0.36065 0.05069 -3.06690 -3.10705 1.09209 -1.01405 1.11665 -3.01806 -0.93720 -2.97336 -0.82488 1.25598 -1.00153 -3.11574 1.11246 3.10589 0.99167 -1.06331 1.13689 -0.98977 -3.03546 -2.99246 1.16407 -0.88162 0.13834 -2.96616 3.10313 -0.00137 1.98332 -0.12259 -2.26211 -0.94388 -3.04980 1.09387 0.00272 -3.13280 2.95733 -0.17819 -3.11473 1.02315 -1.02618 -1.08035 3.05752 1.00819 1.04594 -1.09937 3.13449 -1.08255 3.10545 1.04035 -3.05612 1.13187 -0.93323 1.02015 -1.07504 -3.14014 0.96100 -1.13092 3.10691 2.92290 0.83098 -1.21437 -1.14993 3.04134 0.99598 -3.07135 1.08721 -0.91268 1.17481 -0.94982 -2.94971 -1.01533 -3.13996 1.14333 -2.80012 0.29829 -0.61816 2.48025 1.39791 -1.78686 -1.50736 0.62909 2.73287 0.63698 2.77342 -1.40598 2.65439 -1.49235 0.61142 3.07463 -0.00055 -0.02768 -3.10287 -0.94199 1.17481 -3.05499 1.14917 -3.01722 -0.96383 -3.09673 -0.97994 1.07345 -2.95743 0.20783 1.23884 -1.87909 -0.89988 2.26538 -1.04570 1.08667 -3.11305 1.08441 -3.06641 -0.98294 3.09975 -1.05106 1.03241 0.94282 3.04210 -1.19040 -1.18281 0.91647 2.96716 3.06548 -1.11843 0.93226 0.26903 2.37814 -1.83304 -2.96000 -0.85088 1.22112 0.00222 3.13898 -3.06031 0.07645 -0.80644 -2.94742 1.30299 1.33838 -0.80260 -2.83538 -2.89877 1.24343 -0.78934 -0.00306 -3.14064 3.13313 -0.00445 3.13918 -0.00819 0.00441 3.14022 -3.13397 0.00250 0.00234 3.13881 -0.00240 -3.14106 -3.13835 0.00618 -0.00042 3.13886 -3.13689 0.00239 0.00045 -3.13884 3.13910 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000011 0.007991 0.001006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.950513e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 1 2 2 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20 22 22 23 23 24 24 25 26 26 26 11 45 21 26 21 7 14 16 9 11 18 7 8 10 12 9 27 11 28 29 15 13 30 31 21 20 32 33 14 34 35 36 37 17 19 17 38 39 40 41 19 22 23 42 43 44 24 46 25 47 25 48 49 50 51 52 1.4584 0.9973 1.3731 1.4885 1.2566 1.4822 1.4844 1.4904 1.4071 1.4777 1.417 1.5617 1.5579 1.5554 1.5597 1.4884 1.1301 1.5608 1.1033 1.1058 1.3808 1.5506 1.1112 1.1056 1.5622 1.5437 1.1046 1.1049 1.5472 1.1055 1.107 1.1059 1.1242 1.5105 1.4522 1.5539 1.1216 1.1057 1.1082 1.1084 1.4464 1.4112 1.4178 1.1046 1.1062 1.1056 1.4122 1.0939 1.4097 1.0959 1.4236 1.0958 1.0958 1.0981 1.1022 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 11 21 7 7 14 9 9 11 7 7 7 8 8 10 4 4 4 6 6 9 6 6 6 11 11 28 5 5 7 6 6 6 13 13 30 1 1 1 5 5 8 6 6 6 20 20 32 10 10 10 14 14 34 4 4 4 13 13 36 9 9 17 4 4 4 17 17 38 15 15 15 16 16 40 5 5 19 15 15 18 12 12 12 42 42 43 2 2 3 18 18 24 19 19 25 22 22 25 23 23 24 2 2 2 50 50 51 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 45 26 14 16 16 11 18 18 8 10 12 10 12 12 6 9 27 9 27 27 11 28 29 28 29 29 7 15 15 13 30 31 30 31 31 5 8 21 8 21 21 20 32 33 32 33 33 14 34 35 34 35 35 13 36 37 36 37 37 17 19 19 17 38 39 38 39 39 16 40 41 40 41 41 19 22 22 18 23 23 42 43 44 43 44 44 3 11 11 24 46 46 25 47 47 25 48 48 24 49 49 50 51 52 51 52 52 108.1137 116.0947 109.1292 111.4264 113.14 123.5735 107.5415 127.9759 104.4915 105.5386 110.9151 110.4911 112.6219 112.2747 113.1995 109.5949 109.2777 109.9211 105.8376 108.874 115.208 110.9195 108.3092 105.7296 108.4648 107.9692 121.9878 111.1954 126.7776 110.8735 108.8798 111.1174 108.9563 110.2308 106.6593 111.1653 108.1385 106.7697 111.3515 107.895 111.4447 115.3153 108.7867 107.9409 108.2024 110.2001 105.9913 112.124 109.8319 109.7735 108.9511 108.8117 107.2171 111.0611 108.594 110.7656 110.0438 108.8811 107.4266 119.9382 106.6423 133.2753 112.2542 110.6844 107.8524 108.8525 109.6836 107.3918 109.8203 111.8214 110.0532 108.7691 109.3543 106.9522 107.3368 130.862 121.8003 107.2837 133.5626 119.1532 111.4484 112.501 109.8222 108.5447 107.0444 107.2466 124.1507 112.9234 122.9105 117.721 122.2561 120.0221 119.1368 120.3835 120.4791 121.3228 119.197 119.4801 120.8655 119.8359 119.2984 104.5758 109.569 110.029 111.3074 111.5541 109.691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 45 45 26 26 21 21 21 14 14 14 16 16 16 7 7 7 16 16 16 7 7 7 14 14 14 11 11 18 18 9 9 9 18 18 18 9 9 11 11 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 10 10 10 4 4 6 6 27 27 6 6 6 28 28 28 29 29 29 5 5 7 7 6 6 6 30 30 30 31 31 31 1 1 5 5 8 8 6 6 6 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 9 9 9 19 19 19 9 9 17 17 4 4 4 38 38 38 39 39 39 5 5 22 22 5 5 19 19 15 15 18 18 18 18 46 46 19 19 47 47 22 22 48 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 11 11 11 21 21 26 26 26 7 7 7 7 7 7 14 14 14 14 14 14 16 16 16 16 16 16 9 9 9 9 11 11 11 11 11 11 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 13 13 13 13 13 13 13 13 13 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 17 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 5 8 21 3 11 50 51 52 6 9 27 6 9 27 13 36 37 13 36 37 17 38 39 17 38 39 7 15 7 15 1 8 21 1 8 21 19 22 19 22 4 9 27 4 9 27 4 9 27 11 28 29 11 28 29 11 28 29 13 30 31 13 30 31 13 30 31 20 32 33 20 32 33 20 32 33 5 15 5 15 5 15 1 5 21 1 5 21 1 5 21 17 19 17 19 14 34 35 14 34 35 14 34 35 2 3 2 3 2 3 42 43 44 42 43 44 42 43 44 4 36 37 4 36 37 4 36 37 16 40 41 16 40 41 18 23 18 23 15 40 41 15 40 41 15 40 41 15 23 15 23 24 46 24 46 25 47 25 47 25 48 25 48 24 49 24 49 23 49 23 96.6084 -140.8658 -20.8309 2.9051 -175.7008 -177.8903 62.7096 -57.9681 63.9888 -172.9141 -53.6866 -170.3535 -47.2563 71.9712 -57.3892 -178.5239 63.7339 177.95 56.8153 -60.9268 65.1418 -56.7078 -173.9185 -171.4543 66.6961 -50.5146 7.9387 -169.9283 177.7908 -0.0762 113.6098 -7.0402 -129.6373 -54.0849 -174.7348 62.6681 0.155 -179.5056 169.4223 -10.2383 -178.461 58.6223 -58.7946 -61.9003 175.183 57.766 59.9323 -62.9844 179.5986 -62.0319 177.9206 59.602 -175.1089 64.8436 -53.475 58.4422 -61.6053 -179.9239 55.0509 -64.8064 178.0081 167.4578 47.6005 -69.5849 -65.8997 174.2429 57.0575 -175.9854 62.2848 -52.298 67.3051 -54.4247 -169.0074 -58.1813 -179.9111 65.5061 -160.436 17.0809 -35.4221 142.0948 80.0882 -102.3949 -86.354 36.0579 156.5892 36.505 158.9169 -80.5519 152.0962 -85.4919 35.0394 176.1596 -0.0345 -1.5817 -177.7757 -53.9572 67.3279 -175.025 65.8544 -172.8605 -55.2134 -177.4254 -56.1403 61.5067 -169.3566 12.0177 71.068 -107.5578 -51.4719 129.9023 -60.0593 62.1225 -178.5079 61.9847 -175.8336 -56.4639 177.452 -60.3662 59.0034 54.0112 174.2901 -68.2131 -67.7791 52.4998 169.9966 175.6317 -64.0893 53.4075 15.4205 136.2663 -105.0154 -169.5906 -48.7449 69.9734 0.1295 179.8543 -175.3392 4.3856 -46.2145 -168.884 74.6439 76.6739 -45.9956 -162.4677 -166.0939 71.2365 -45.2356 -0.1758 -179.9475 179.5222 -0.2495 179.8652 -0.4747 0.2464 179.9065 -179.5665 0.1405 0.1326 179.8396 -0.1349 -179.9707 -179.8029 0.3613 -0.0261 179.8437 -179.7328 0.137 0.0271 -179.8434 179.8624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2362999999998 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-0.19343 0.10952 -0.08812 0.17411 0.01396 -0.85528 0.83303 0.58998 -1.05761 -0.68451 1.14583 0.48059 -0.35546 -0.16434 0.62452 0.25322 0.19383 -0.22126 -0.07729 0.05297 -0.00554 0.00091 -0.01267 0.10205 0.13024 0.08292 -0.09582 0.11166 0.11876 -0.12433 -0.01680 -0.02841 0.01624 -0.13575 -0.04839 -0.16075 -0.13479 -0.02979 -0.05348 0.04587 -0.09572 -0.00590 -0.05309 -0.03363 -0.00442 0.28071 -0.16571 0.39801 0.11869 0.00229 0.03458 -0.14435 -0.09288 -0.00701 -0.00431 -0.00014 -0.01096 -0.02003 0.00261 -0.00795 -0.00961 -0.00141 -0.00194 0.00211 0.00171 0.00515 0.01296 -0.00470 -0.00538 0.00832 -0.00277 -0.00280 0.05909 -0.01870 0.01404 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 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 3.7324 -1.8922 -3.3300 5.3479 -149.9636 -142.8303 -150.6968 -2.3223 3.3085 3.4770 -2.1333 4.9999 -2.8666 -2.3223 3.3085 3.4770 -31.1683 20.5862 -27.6487 -0.8911 15.3607 -8.6258 -12.6811 -29.9292 -24.9307 -22.3690 -5491.1669 -3442.0720 -1311.7747 -11.8495 -85.8483 -69.6626 52.9737 40.4210 83.4583 -1557.7339 -1207.1183 -742.0132 36.1855 35.0591 66.9501 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2362999999998 AuxInfo=1/0/N:20,26,12,25,24,13,23,22,17,10,14,16,8,19,15,18,9,7,21,6,11,4,5,3,1,2/CRV:4.3,5.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,24.1/rA:52OOO1NNCCCC3CCCCCC3CCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s5s7;s6;s1s5s8;s6;s10;s4s13;s9;s4;s15s16;s5;s15s18;s12;s2s3s11;s18;s19;s22;s23s24;s2;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s20;s20;s20;s1;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2771242 0.1956823 0.1476036 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= 303 303 304 304 304 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 21736 NPrTT= 110370 LenC2= 19418 LenP2D= 60972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.87D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 304 305 305 305 305 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1148.94584551400 -1148.92633752757 0.019507986432 -1149.30973385887 -0.383396331295 -1149.10251594336 0.207217915503 -1149.45253776830 -0.350021824940 -1149.47897739687 -0.026439628563 -1149.48049217106 -0.001514774193 -1149.48089094029 -0.000398769230 -1149.48090963580 -0.000018695515 -1149.48088061824 0.000029017567 -1149.48088841243 -0.000007794195 -1149.48088616968 0.000002242754 -1149.48088941370 -0.000003244018 -1149.48088954906 -0.000000135365 -1149.48088955716 -0.000000008098 -1149.48088955743 -0.000000000275 -1149.48088955753 -0.000000000098 -1149.48088955756 -0.000000000024 -1149.48088956 18 1.145434128559e+03 -7.843002439220e+03 2.966321733287e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 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. 1.46844521e+00 -7.44430996e-01 -1.31012338e+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 8 8 8 7 7 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 -0.006914843 0.015167470 0.026264121 0.009700672 0.009783772 -0.005806258 -0.024974739 -0.030930881 0.005794414 -0.003300375 0.005149722 0.005713036 0.007779950 -0.041007065 0.000142036 0.005308493 -0.006254474 0.008879710 -0.000877839 0.001497087 0.009489666 0.008358141 0.015821877 -0.017858412 0.021298297 0.020477979 -0.000275131 -0.002648987 0.000704947 -0.014213720 0.014642712 0.010799234 0.000257919 -0.002727302 0.004818099 -0.005882572 -0.000399893 -0.000516756 0.005168024 0.005168319 -0.001532090 0.009656158 0.012614063 0.008635405 -0.008829516 -0.009400853 0.002464351 0.009379989 0.005830648 -0.000715721 0.000129847 -0.022310229 -0.015190698 0.008846803 -0.012305266 0.020586338 0.001491650 0.004858167 -0.000759503 0.024404508 0.006693345 0.015874008 -0.009308260 0.003144613 -0.009852585 0.000529605 0.001131435 0.006595430 -0.001663864 -0.006489859 -0.018261129 0.003026341 0.000035411 0.021022973 -0.002571837 -0.010729215 -0.010739316 -0.020336282 0.004472681 -0.009211655 -0.014153892 -0.001598550 -0.003060498 0.008226077 -0.003325370 0.001322288 -0.005888128 -0.002719445 -0.002791562 -0.008523642 0.001351767 -0.003852667 0.006507385 -0.007547367 0.000350578 -0.001499761 0.003228468 0.005605705 -0.003952203 0.000658892 0.003098702 0.005836803 0.005828172 -0.000761731 -0.003824834 0.001244039 0.006601817 0.000609195 -0.000548676 -0.003417605 -0.015513189 -0.002323048 -0.002409474 -0.013845993 0.006475621 0.002042924 0.001641657 -0.001200647 0.006909615 -0.004999513 0.001754251 0.006256159 0.004896770 -0.003012755 -0.007225538 -0.002823647 0.006286603 -0.002960683 -0.003199896 -0.000329675 -0.000398282 0.007635886 0.000535524 -0.015092235 0.006445632 0.000522813 -0.006732411 0.002175575 0.001684766 0.006386485 -0.000924232 -0.005047983 -0.003021347 0.001349264 -0.004847116 0.004031873 0.000615808 0.003924476 0.004207717 -0.002651432 -0.006583116 -0.002433640 0.001514383 -0.002369194 -0.007083006 0.001917950 0.041007065 0.009449657 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1149.51332786220 -1149.51335947054 -0.000031608348 -1149.51335913888 0.000000331664 -1149.51335965764 -0.000000518755 -1149.51335971074 -0.000000053100 -1149.51335973383 -0.000000023096 -1149.51335973452 -0.000000000684 -1149.51335973468 -0.000000000169 -1149.51335973462 0.000000000062 -1149.51335973 9 1.143842247153e+03 -7.779387798378e+03 2.935560221819e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314430 IEndB= 314430 NGot= 402653184 MDV= 402453051 LenX= 402453051 LenY= 402355266 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 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 -18.834933 -18.789440 -18.768441 -14.041474 -13.988959 -10.050684 -10.023557 -9.968782 -9.929590 -9.929070 -9.922212 -9.919182 -9.917925 -9.912956 -9.906502 -9.896423 -9.896146 -9.895592 -9.893167 -9.892517 -9.891803 -9.891427 -9.888968 -9.888269 -9.871012 -9.867527 -1.039534 -0.966924 -0.946532 -0.893658 -0.848248 -0.771380 -0.747114 -0.732595 -0.715550 -0.692634 -0.675539 -0.668859 -0.659069 -0.650154 -0.626936 -0.606511 -0.582754 -0.565430 -0.549812 -0.544894 -0.535352 -0.520198 -0.508729 -0.499004 -0.486622 -0.475421 -0.462308 -0.448812 -0.441680 -0.430345 -0.430198 -0.414172 -0.411991 -0.409030 -0.399347 -0.393647 -0.386569 -0.383038 -0.379713 -0.378210 -0.372379 -0.367615 -0.364732 -0.353657 -0.347453 -0.341786 -0.336009 -0.331363 -0.328824 -0.324593 -0.321467 -0.310280 -0.306918 -0.302034 -0.296845 -0.290957 -0.288120 -0.287466 -0.280193 -0.278234 -0.267790 -0.265757 -0.254978 -0.251924 -0.244310 -0.228959 -0.190863 -0.167550 -0.165741 -0.074881 -0.033791 -0.009695 0.016020 0.030028 0.050980 0.074343 0.083074 0.085899 0.088503 0.093744 0.099641 0.108918 0.116083 0.117543 0.122104 0.123612 0.127923 0.129558 0.131847 0.137058 0.143882 0.145211 0.149221 0.153548 0.156337 0.158473 0.161086 0.164395 0.165541 0.172135 0.173287 0.176774 0.181204 0.186027 0.188949 0.193039 0.195540 0.195847 0.202407 0.203073 0.207822 0.211171 0.217720 0.220234 0.224211 0.232412 0.235297 0.238511 0.244777 0.246291 0.249558 0.255401 0.263351 0.263421 0.265901 0.271599 0.282495 0.285123 0.289553 0.292488 0.296556 0.299414 0.305542 0.314136 0.320164 0.325435 0.334259 0.335470 0.337471 0.344567 0.355901 0.365899 0.367356 0.368717 0.375156 0.377924 0.385156 0.388948 0.392892 0.397675 0.407633 0.409956 0.417362 0.418999 0.424228 0.428795 0.431410 0.433356 0.438289 0.450635 0.462272 0.476289 0.483628 0.489401 0.494756 0.497121 0.503748 0.515249 0.520565 0.524407 0.540905 0.553711 0.556917 0.567157 0.568756 0.581499 0.583746 0.598738 0.608207 0.618495 0.621025 0.628767 0.635419 0.637201 0.649220 0.666729 0.676414 0.684234 0.685600 0.697212 0.719928 0.748421 0.758782 0.782630 0.794059 0.802734 0.823372 0.831805 0.839285 0.842006 0.846788 0.858265 0.871567 0.881977 0.898790 0.919525 0.921085 0.930733 0.940170 0.946632 0.956729 0.964142 0.973887 0.978451 0.988272 1.003686 1.013149 1.025757 1.033122 1.036672 1.048800 1.059146 1.068294 1.071528 1.082603 1.094225 1.102909 1.119568 1.131640 1.144728 1.145224 1.152942 1.169885 1.177538 1.178874 1.186791 1.195124 1.217047 1.221052 1.223521 1.236187 1.254948 1.259627 1.276757 1.302552 1.311928 1.323900 1.345933 1.381583 1.452847 1.455394 1.492317 1.496813 1.514361 1.583162 1.633175 1.682564 1.702775 1.742349 1.845228 22.359945 22.433984 22.489572 22.500344 22.558231 22.566249 22.586417 22.594489 22.599884 22.630779 22.639227 22.653430 22.677241 22.694850 22.701210 22.705177 22.717281 22.731140 22.761059 22.794770 22.856281 31.588592 31.600313 41.491811 41.537782 41.578034 29.115503 29.116757 29.116495 22.043969 22.048228 15.954905 15.960538 15.958205 15.955451 15.953145 15.951001 15.958480 15.958135 15.958331 15.954786 15.952316 15.957024 15.954369 15.957499 15.956758 15.954780 15.956178 15.956251 15.952357 15.956828 15.957241 2.476297 2.585235 2.603748 1.962254 1.686073 1.506841 1.459326 1.628126 1.504070 1.560216 1.566504 1.597206 1.519117 1.601745 1.593284 1.569773 1.477165 1.500977 1.431746 1.697919 1.514123 1.498213 1.637200 1.617202 1.488075 1.418451 1.273510 1.432955 1.356012 2.027037 1.221604 1.056171 1.131224 1.312052 1.394823 1.337483 1.283722 1.354208 1.239796 1.149493 1.367586 1.313794 1.291165 1.302972 1.389416 1.348709 1.221339 1.368759 1.377737 1.778417 1.295073 1.246954 1.525083 1.637379 1.311119 1.471160 1.611005 1.405973 1.964799 1.402124 1.650226 1.555960 1.530975 1.856468 2.049531 1.425440 1.374096 1.391896 1.669459 2.353465 1.459347 1.598840 2.057688 1.612266 1.649212 1.291042 1.232358 1.394921 1.278470 1.291584 1.293142 1.362087 1.523571 1.468812 1.363650 1.552996 1.875734 1.413596 1.320818 1.265261 1.282708 1.517531 1.439086 1.364523 1.372624 1.496887 1.372528 1.205747 1.352127 1.375145 1.296605 1.767824 1.443793 1.181311 1.242915 1.804726 1.280657 1.327221 1.229276 1.314339 1.698402 1.488193 1.401002 1.696741 1.454831 1.492908 1.749008 1.464333 1.449655 1.557457 1.669821 1.544561 1.875495 1.751954 1.698048 1.761133 1.751494 1.670182 1.763852 1.626103 1.397776 1.663765 1.449407 1.663952 1.709842 1.808705 1.558487 1.687614 1.713035 1.913166 1.691421 1.962047 1.907565 1.885527 2.026475 1.717354 1.948663 1.800309 1.975233 1.886583 2.218987 2.090653 2.153440 1.919604 2.071728 2.477260 2.058713 1.962503 1.963772 2.094472 2.149004 2.324623 2.137584 2.145285 2.020227 2.226750 2.166183 2.387098 2.247778 2.054046 2.126091 2.131916 1.973073 2.042063 1.926910 2.142239 2.090616 1.944817 2.040083 2.646306 2.042485 2.448976 2.475326 2.453752 2.229985 2.017442 2.124021 2.391461 2.416192 2.336384 2.699440 2.677402 2.560934 2.340817 2.412672 2.548791 2.541953 2.688313 2.529081 2.639835 2.557758 2.728160 2.542130 2.688664 2.812550 2.834614 2.821003 2.796199 2.738751 2.994523 2.844108 2.890218 2.960928 2.915006 2.958741 2.860084 2.924870 2.857075 2.659577 2.852669 2.909399 2.710299 2.702162 2.753481 2.772906 2.647600 2.865291 2.783530 2.654453 2.895242 2.815776 2.760585 2.686296 2.674526 2.818617 2.980275 2.763361 2.858445 2.782197 2.996437 2.815071 3.000728 2.853411 2.901499 2.934039 3.070104 3.198554 3.078645 3.024838 2.998794 2.992231 2.945262 3.009736 3.268032 3.444823 4.231471 4.470075 4.917185 5.259930 5.154196 57.407997 57.405191 57.391508 57.409773 57.413715 57.409882 57.410258 57.403054 57.401809 57.411131 57.402071 57.397998 57.394813 57.378451 57.395629 57.397139 57.397270 57.390982 57.401659 57.390289 57.395038 80.071837 80.072060 105.847419 105.840145 105.843183 1.143842247153D+03 PT20630.200S 2017-04-14T02:59:38.000+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 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 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13227 0.85942 0.94226 0.91612 1.32366 1.10695 1.04176 0.47989 0.28124 0.29424 1.13231 0.85933 0.94826 0.87302 1.22721 1.21601 1.01211 0.41473 0.40782 0.13944 1.13249 0.85915 0.97569 0.84357 1.04901 1.06987 1.27521 0.28930 0.29142 0.40763 1.15940 0.83077 0.82866 0.80586 0.90174 0.90816 1.20149 0.05054 0.04976 0.35924 1.15905 0.83096 0.81623 0.72804 1.00169 0.96669 1.16630 0.09689 0.09311 0.40491 1.17434 0.81387 0.71962 0.53856 0.85841 0.84944 0.87659 -0.05469 -0.12899 -0.12575 1.17424 0.81381 0.72175 0.63623 0.87025 0.84824 0.92612 0.00838 -0.00045 0.17958 1.17423 0.81399 0.71433 0.72473 0.83325 0.90390 0.94701 0.06054 0.18929 0.32545 1.17419 0.81367 0.75213 0.32864 0.89973 0.89171 0.84565 -0.03262 0.00477 0.19359 1.17424 0.81409 0.71971 0.66546 0.87186 0.89164 0.91686 0.12064 0.17094 0.20805 1.17436 0.81376 0.74420 0.51729 0.93298 0.82398 0.77817 0.02798 0.10260 -0.04346 1.17420 0.81414 0.72075 0.64229 0.94471 0.89935 0.85281 0.20404 0.12170 0.09227 1.17424 0.81417 0.72152 0.62935 0.89628 0.86197 0.92046 0.16348 0.06339 0.20612 1.17429 0.81414 0.73379 0.60975 0.82148 0.92024 0.90911 0.07457 0.15580 0.17697 1.17416 0.81378 0.73766 0.39627 0.90560 0.90830 0.85190 -0.10045 0.02935 0.20422 1.17431 0.81415 0.73223 0.62690 0.88777 0.85562 0.89490 0.11145 0.11243 0.18548 1.17420 0.81416 0.72223 0.63908 0.86756 0.90625 0.92643 0.09976 0.19301 0.18252 1.17422 0.81375 0.75810 0.29264 0.86845 0.91285 0.85494 -0.01364 -0.03621 0.17695 1.17422 0.81373 0.74927 0.41964 0.92998 0.91331 0.82116 -0.07965 -0.13213 0.20442 1.17419 0.81428 0.72494 0.68420 0.91744 0.89874 0.91696 0.23590 0.17494 0.22813 1.17450 0.81369 0.80286 0.23462 0.82245 0.84028 0.82827 0.12045 0.13910 0.07673 1.17429 0.81402 0.74738 0.53991 0.90364 0.95433 0.79184 0.02325 0.17161 0.23362 1.17433 0.81400 0.74773 0.55238 0.91367 0.93829 0.78243 0.07742 0.21012 0.24984 1.17435 0.81410 0.75133 0.52716 0.92890 0.91993 0.78485 0.12261 -0.02202 0.25208 1.17435 0.81411 0.75207 0.51083 0.92477 0.92603 0.78319 0.09990 0.02898 0.24166 1.17427 0.81431 0.75109 0.66197 0.91605 0.89187 0.86183 0.16083 0.14147 0.14357 0.51791 0.25803 0.51644 0.23911 0.51392 0.23101 0.51871 0.28867 0.52165 0.23791 0.51817 0.20528 0.51698 0.23719 0.51858 0.25462 0.51759 0.28374 0.52094 0.25104 0.52064 0.30360 0.52057 0.28603 0.52007 0.25538 0.51658 0.27323 0.51631 0.25106 0.52122 0.26869 0.51877 0.25475 0.51453 0.25434 0.49479 0.15323 0.51882 0.21142 0.52153 0.24262 0.52042 0.25483 0.52110 0.25516 0.51549 0.24456 0.51314 0.23631 0.51442 0.24710 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 O O O N N 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 -0.377800 -0.230239 -0.193344 -0.095615 -0.263874 0.478585 -0.178148 -0.686707 0.128561 -0.553503 0.128139 -0.466251 -0.450990 -0.390142 0.079196 -0.395239 -0.525196 0.197951 0.186056 -0.769742 0.147042 -0.353880 -0.460206 -0.253305 -0.255890 -0.517252 0.224066 0.244447 0.255071 0.192615 0.240436 0.276546 0.245828 0.226796 0.198667 0.228024 0.175764 0.193400 0.224553 0.210184 0.232629 0.210094 0.226482 0.231134 0.351976 0.269766 0.235854 0.224751 0.223739 0.239946 0.250542 0.238481 0.00000 -10.05068 -10.02356 -9.96878 -9.92959 -9.92907 -9.92221 -9.91918 -9.91792 -9.91296 -9.90650 -9.89642 -9.89615 -9.89559 -9.89317 -9.89252 -9.89180 -9.89143 -9.88897 -9.88827 -9.87101 -9.86753 -1.03953 -0.96692 -0.94653 -0.89366 -0.84825 -0.77138 -0.74711 -0.73259 -0.71555 -0.69263 -0.67554 -0.66886 -0.65907 -0.65015 -0.62694 -0.60651 -0.58275 -0.56543 -0.54981 -0.54489 -0.53535 -0.52020 -0.50873 -0.49900 -0.48662 -0.47542 -0.46231 -0.44881 -0.44168 -0.43035 -0.43020 -0.41417 -0.41199 -0.40903 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0.42423 0.42879 0.43141 0.43336 0.43829 0.45064 0.46227 0.47629 0.48363 0.48940 0.49476 0.49712 0.50375 0.51525 0.52057 0.52441 0.54090 0.55371 0.55692 0.56716 0.56876 0.58150 0.58375 0.59874 0.60821 0.61850 0.62103 0.62877 0.63542 0.63720 0.64922 0.66673 0.67641 0.68423 0.68560 0.69721 0.71993 0.74842 0.75878 0.78263 0.79406 0.80273 0.82337 0.83180 0.83928 0.84201 0.84679 0.85826 0.87157 0.88198 0.89879 0.91953 0.92109 0.93073 0.94017 0.94663 0.95673 0.96414 0.97389 0.97845 0.98827 1.00369 1.01315 1.02576 1.03312 1.03667 1.04880 1.05915 1.06829 1.07153 1.08260 1.09423 1.10291 1.11957 1.13164 1.14473 1.14522 1.15294 1.16989 1.17754 1.17887 1.18679 1.19512 1.21705 1.22105 1.22352 1.23619 1.25495 1.25963 1.27676 1.30255 1.31193 1.32390 1.34593 1.38158 1.45285 1.45539 1.49232 1.49681 1.51436 1.58316 1.63317 1.68256 1.70277 1.74235 1.84523 22.35995 22.43398 22.48957 22.50034 22.55823 22.56625 22.58642 22.59449 22.59988 22.63078 22.63923 22.65343 22.67724 22.69485 22.70121 22.70518 22.71728 22.73114 22.76106 22.79477 22.85628 31.58859 31.60031 41.49181 41.53778 41.57803 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 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 -18.83493 -18.78944 -18.76844 -14.04147 -13.98896 -10.05068 -10.02356 -9.96878 -9.92959 -9.92907 -9.92221 -9.91918 -9.91792 -9.91296 -9.90650 -9.89642 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0.18895 0.19304 0.19554 0.19585 0.20241 0.20307 0.20782 0.21117 0.21772 0.22023 0.22421 0.23241 0.23530 0.23851 0.24478 0.24629 0.24956 0.25540 0.26335 0.26342 0.26590 0.27160 0.28250 0.28512 0.28955 0.29249 0.29656 0.29941 0.30554 0.31414 0.32016 0.32544 0.33426 0.33547 0.33747 0.34457 0.35590 0.36590 0.36736 0.36872 0.37516 0.37792 0.38516 0.38895 0.39289 0.39767 0.40763 0.40996 0.41736 0.41900 0.42423 0.42879 0.43141 0.43336 0.43829 0.45064 0.46227 0.47629 0.48363 0.48940 0.49476 0.49712 0.50375 0.51525 0.52057 0.52441 0.54090 0.55371 0.55692 0.56716 0.56876 0.58150 0.58375 0.59874 0.60821 0.61850 0.62103 0.62877 0.63542 0.63720 0.64922 0.66673 0.67641 0.68423 0.68560 0.69721 0.71993 0.74842 0.75878 0.78263 0.79406 0.80273 0.82337 0.83180 0.83928 0.84201 0.84679 0.85826 0.87157 0.88198 0.89879 0.91953 0.92109 0.93073 0.94017 0.94663 0.95673 0.96414 0.97389 0.97845 0.98827 1.00369 1.01315 1.02576 1.03312 1.03667 1.04880 1.05915 1.06829 1.07153 1.08260 1.09423 1.10291 1.11957 1.13164 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0.44886 0.32260 1.13239 0.85927 0.95306 0.88719 1.19779 1.21583 1.00614 0.40453 0.42089 0.16538 1.13253 0.85914 0.97345 0.87019 1.05941 1.06020 1.25532 0.29051 0.33036 0.42263 1.15941 0.83077 0.82780 0.80781 0.89878 0.90796 1.19828 0.05942 0.05220 0.36747 1.15916 0.83092 0.81408 0.77063 0.98209 0.95786 1.15146 0.13299 0.08094 0.40907 1.17437 0.81386 0.71921 0.54533 0.85578 0.84370 0.87132 -0.04023 -0.10455 -0.14123 1.17430 0.81383 0.71934 0.65729 0.86291 0.84502 0.91176 0.00519 -0.00453 0.18363 1.17426 0.81401 0.71657 0.72298 0.82016 0.91310 0.94158 0.06252 0.18306 0.24930 1.17428 0.81371 0.75195 0.37474 0.88848 0.87255 0.83662 -0.06305 -0.00896 0.20409 1.17429 0.81412 0.71913 0.67121 0.86565 0.88352 0.91064 0.12136 0.16277 0.21671 1.17449 0.81377 0.74210 0.56323 0.92811 0.79696 0.75802 0.13516 0.04695 -0.01212 1.17424 0.81417 0.71856 0.66330 0.93608 0.89969 0.83806 0.19237 0.13570 0.06952 1.17428 0.81419 0.72087 0.64029 0.89252 0.85553 0.91291 0.16387 0.06405 0.19369 1.17435 0.81415 0.73255 0.62497 0.80664 0.91757 0.89947 0.07517 0.16037 0.17544 1.17423 0.81383 0.73622 0.43814 0.89145 0.90017 0.84179 -0.09519 0.00769 0.19670 1.17435 0.81417 0.73155 0.63506 0.88661 0.84803 0.88630 0.10894 0.11416 0.18624 1.17424 0.81417 0.72110 0.65527 0.86467 0.89542 0.92013 0.09787 0.18778 0.18136 1.17430 0.81381 0.75648 0.33656 0.85482 0.89973 0.84201 -0.02638 -0.07849 0.18020 1.17430 0.81378 0.74710 0.46565 0.91501 0.89787 0.81240 -0.07542 -0.14140 0.20448 1.17424 0.81434 0.72239 0.70261 0.90892 0.90024 0.89734 0.22247 0.20512 0.19994 1.17463 0.81377 0.80274 0.28052 0.82514 0.79644 0.81317 0.10341 0.13892 0.06696 1.17431 0.81405 0.74587 0.54277 0.89632 0.94314 0.79780 0.03944 0.17123 0.24336 1.17436 0.81402 0.74782 0.56590 0.90391 0.93524 0.78002 0.08265 0.19955 0.24556 1.17440 0.81414 0.75107 0.54696 0.91679 0.90758 0.78083 0.12729 -0.00895 0.25037 1.17440 0.81415 0.75159 0.52724 0.91454 0.91233 0.78104 0.10370 0.03146 0.24288 1.17438 0.81429 0.75333 0.68115 0.87532 0.90358 0.84816 0.14556 0.15554 0.14535 0.50781 0.28447 0.50952 0.24460 0.51105 0.24352 0.51339 0.29657 0.51587 0.25361 0.51501 0.22405 0.51322 0.25389 0.51409 0.26027 0.51326 0.29400 0.51717 0.26322 0.51042 0.32275 0.51129 0.30018 0.51653 0.26759 0.51129 0.28361 0.51109 0.25953 0.51138 0.25138 0.51347 0.28002 0.51071 0.27176 0.47284 0.15596 0.51549 0.23141 0.51657 0.24847 0.51635 0.26471 0.51660 0.26452 0.51226 0.24752 0.50890 0.23826 0.50902 0.24275 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 O O O N N 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 -0.412220 -0.242467 -0.253743 -0.109898 -0.289198 0.462444 -0.168731 -0.597535 0.155582 -0.539385 0.053334 -0.441695 -0.432190 -0.380675 0.094976 -0.385426 -0.512021 0.246961 0.186220 -0.747622 0.184302 -0.368286 -0.449047 -0.260482 -0.253326 -0.496649 0.207718 0.245873 0.245428 0.190040 0.230519 0.260942 0.232889 0.225646 0.192743 0.219607 0.166832 0.188529 0.215875 0.205102 0.229386 0.237235 0.206510 0.217528 0.371195 0.253091 0.234959 0.218944 0.218878 0.240221 0.252849 0.248234 0.00000 6.35963754e-01 -4.49389171e-01 -1.51330759e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6165 -1.1422 -3.8464 4.3258 -147.2216 -144.3126 -151.1151 2.9386 0.3017 7.3272 0.3282 3.2372 -3.5654 2.9386 0.3017 7.3272 -49.9129 37.6065 -32.8191 -21.9712 10.8065 -2.0573 -30.4585 -27.1303 -37.5597 -18.9500 -5585.7377 -3493.4965 -1422.1999 -80.9290 -89.8058 -98.2087 57.9542 57.8739 61.8209 -1545.0686 -1214.4705 -772.2670 16.6614 35.0119 71.5725 0 -1149.5133597 5.914E-9 2.384E-5 0.2439938,2.4067627,-2.6507565,2.1848029,0.2243097,5.4475739 C01 [X(C21H26N2O3)] 0.6359638 -0.4493892 -1.5133076 @ -0.000043192 -0.000004392 0.000014025 -0.000053257 -0.000087897 -0.000004585 -0.000057308 -0.000056667 0.000044932 -0.000001820 0.000019395 0.000006045 0.000029790 -0.000014930 -0.000008793 -0.000021806 -0.000013814 0.000003508 -0.000004624 -0.000029060 0.000017224 -0.000012324 0.000010314 0.000000916 -0.000001639 0.000045832 0.000018409 0.000014841 -0.000023242 -0.000038321 0.000045834 -0.000051387 0.000020531 -0.000001780 0.000010163 0.000027474 -0.000000088 -0.000003588 0.000008160 0.000023744 -0.000005678 0.000003628 0.000013288 -0.000010778 -0.000011941 -0.000001331 0.000000612 0.000004212 0.000007176 -0.000012645 0.000001167 -0.000072765 0.000011734 -0.000018773 0.000002078 0.000013332 -0.000010811 -0.000010736 0.000034525 0.000038765 0.000079539 0.000099691 -0.000086205 0.000002923 0.000002771 0.000003341 0.000016222 -0.000004822 -0.000006288 0.000002256 0.000024268 -0.000008537 -0.000007974 0.000000830 -0.000004470 0.000076785 0.000074260 0.000037389 0.000003828 -0.000001719 -0.000015032 -0.000005660 -0.000002441 0.000004689 -0.000011412 -0.000005207 0.000001877 -0.000000965 0.000007055 0.000020351 -0.000009265 0.000004496 0.000013977 0.000011431 0.000005290 0.000003405 0.000009168 0.000005891 -0.000011612 -0.000007311 0.000001163 0.000003759 -0.000000371 -0.000003570 0.000004456 -0.000000267 -0.000004530 -0.000002623 -0.000001170 -0.000007282 -0.000005136 -0.000000171 -0.000006780 -0.000010632 0.000006879 -0.000005671 -0.000008612 0.000002107 0.000006477 -0.000011361 -0.000002430 0.000003112 -0.000012255 0.000005135 -0.000012444 -0.000003893 -0.000006825 0.000002822 0.000000975 -0.000015294 -0.000004525 -0.000010605 0.000021242 0.000006753 -0.000001931 0.000003259 0.000011038 0.000001142 0.000003754 0.000002862 -0.000011390 -0.000001441 0.000005714 -0.000004920 0.000000094 0.000002307 -0.000012222 -0.000007655 -0.000006320 0.000004689 -0.000013161 -0.000021393 0.000011530 -0.000007330 -0.000011925 0.000000372 328.2362999999998 AuxInfo=1/0/N:20,26,12,25,24,13,23,22,17,10,14,16,8,19,15,18,9,7,21,6,11,4,5,3,1,2/CRV:4.3,5.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,24.1/rA:52OOO1NNCCCC3CCCCCC3CCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s5s7;s6;s1s5s8;s6;s10;s4s13;s9;s4;s15s16;s5;s15s18;s12;s2s3s11;s18;s19;s22;s23s24;s2;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s20;s20;s20;s1;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000005668 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 328.2362999999998 0 1 AuxInfo=1/0/N:20,26,12,25,24,13,23,22,17,10,14,16,8,19,15,18,9,7,21,6,11,4,5,3,1,2/CRV:4.3,5.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,24.1/rA:52OOO1NNCCCC3CCCCCC3CCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s5s7;s6;s1s5s8;s6;s10;s4s13;s9;s4;s15s16;s5;s15s18;s12;s2s3s11;s18;s19;s22;s23s24;s2;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s20;s20;s20;s1;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25782.inp" -scrdir="/scratch/" chk=000005668-Freq.chk nprocshared=8 mem=21GB #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 000005668 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 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000671 0.000126 0.115630 0.023857 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.415495e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2550.4719486878 312 728 312 95 95 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 52 52 52 1.00e+00 60 F C21H26N2O3 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 0 328.2362999999998 AuxInfo=1/0/N:20,26,12,25,24,13,23,22,17,10,14,16,8,19,15,18,9,7,21,6,11,4,5,3,1,2/CRV:4.3,5.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,24.1/rA:52OOO1NNCCCC3CCCCCC3CCC3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s5s7;s6;s1s5s8;s6;s10;s4s13;s9;s4;s15s16;s5;s15s18;s12;s2s3s11;s18;s19;s22;s23s24;s2;s7;s8;s8;s10;s10;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s20;s20;s20;s1;s22;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2771242 0.1956823 0.1476036 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= 21736 NPrTT= 110370 LenC2= 19418 LenP2D= 60972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.87D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 306 306 306 306 306 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1149.00240389180 -1148.92627634004 0.076127551762 -1149.33658979830 -0.410313458264 -1149.02730557671 0.309284221589 -1149.46369188430 -0.436386307587 -1149.51028697596 -0.046595091657 -1149.51275075526 -0.002463779297 -1149.51314384031 -0.000393085056 -1149.51316814082 -0.000024300507 -1149.51317252051 -0.000004379691 -1149.51325621894 -0.000083698428 -1149.51325735895 -0.000001140013 -1149.51325726101 0.000000097940 -1149.51325741750 -0.000000156485 -1149.51325742829 -0.000000010792 -1149.51325742953 -0.000000001246 -1149.51325742981 -0.000000000271 -1149.51325742986 -0.000000000055 -1149.51325742987 -0.000000000014 -1149.51325743 19 1.143842599471e+03 -7.779388499692e+03 2.935560694104e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1207758772. IVT= 315574 IEndB= 315574 NGot= 2818572288 MDV= 1626145509 LenX= 1626145509 LenY= 1626047724 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 2818571452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1207458410. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.06D-14 1.00D-09 XBig12= 4.68D+02 1.05D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 1.47D+02 2.74D+00. 156 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 4.86D-01 6.89D-02. 156 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 1.96D-04 7.66D-04. 94 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 3.86D-08 1.61D-05. 8 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 6.21D-12 1.84D-07. 3 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 2.88D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 729 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 297.752 -13.692 254.512 -20.823 -4.116 184.021 504.847 -17.556 472.347 -66.303 -11.906 326.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6897.300S 2017-04-14T03:14:11.000+02:00 -18.83493 -18.78943 -18.76846 -14.04146 -13.98897 -10.05068 -10.02355 -9.96878 -9.92959 -9.92905 -9.92222 -9.91919 -9.91793 -9.91295 -9.90648 -9.89640 -9.89614 -9.89558 -9.89317 -9.89253 -9.89179 -9.89142 -9.88896 -9.88827 -9.87101 -9.86752 -1.03953 -0.96693 -0.94653 -0.89366 -0.84825 -0.77137 -0.74711 -0.73259 -0.71555 -0.69263 -0.67554 -0.66885 -0.65906 -0.65015 -0.62693 -0.60651 -0.58275 -0.56543 -0.54981 -0.54489 -0.53535 -0.52019 -0.50873 -0.49900 -0.48662 -0.47541 -0.46231 -0.44881 -0.44168 -0.43034 -0.43020 -0.41418 -0.41199 -0.40903 -0.39935 -0.39364 -0.38657 -0.38303 -0.37971 -0.37821 -0.37237 -0.36761 -0.36473 -0.35365 -0.34745 -0.34178 -0.33600 -0.33136 -0.32882 -0.32459 -0.32147 -0.31028 -0.30691 -0.30203 -0.29684 -0.29095 -0.28812 -0.28746 -0.28019 -0.27823 -0.26779 -0.26575 -0.25498 -0.25192 -0.24432 -0.22895 -0.19085 -0.16755 -0.16574 -0.07487 -0.03378 -0.00968 0.01603 0.03003 0.05099 0.07433 0.08307 0.08590 0.08851 0.09373 0.09964 0.10891 0.11609 0.11756 0.12209 0.12361 0.12793 0.12956 0.13185 0.13706 0.14388 0.14521 0.14922 0.15355 0.15633 0.15846 0.16109 0.16440 0.16554 0.17213 0.17328 0.17677 0.18121 0.18605 0.18895 0.19304 0.19554 0.19585 0.20241 0.20307 0.20783 0.21118 0.21772 0.22022 0.22422 0.23242 0.23531 0.23851 0.24478 0.24628 0.24957 0.25541 0.26335 0.26344 0.26590 0.27161 0.28248 0.28513 0.28957 0.29251 0.29653 0.29943 0.30556 0.31417 0.32021 0.32541 0.33427 0.33551 0.33749 0.34460 0.35590 0.36592 0.36736 0.36873 0.37517 0.37791 0.38515 0.38895 0.39286 0.39769 0.40761 0.40998 0.41738 0.41904 0.42429 0.42880 0.43143 0.43339 0.43827 0.45064 0.46225 0.47631 0.48363 0.48942 0.49476 0.49711 0.50368 0.51528 0.52058 0.52438 0.54095 0.55373 0.55692 0.56713 0.56875 0.58150 0.58376 0.59871 0.60818 0.61850 0.62101 0.62875 0.63538 0.63719 0.64919 0.66670 0.67640 0.68422 0.68563 0.69723 0.71992 0.74841 0.75878 0.78264 0.79405 0.80272 0.82335 0.83182 0.83929 0.84201 0.84680 0.85829 0.87157 0.88199 0.89882 0.91953 0.92108 0.93075 0.94017 0.94664 0.95674 0.96412 0.97389 0.97845 0.98828 1.00367 1.01314 1.02574 1.03311 1.03669 1.04879 1.05914 1.06830 1.07154 1.08263 1.09423 1.10291 1.11957 1.13165 1.14472 1.14522 1.15295 1.16989 1.17755 1.17888 1.18681 1.19512 1.21706 1.22106 1.22353 1.23618 1.25496 1.25963 1.27676 1.30257 1.31192 1.32390 1.34597 1.38161 1.45286 1.45540 1.49233 1.49681 1.51437 1.58316 1.63319 1.68258 1.70279 1.74238 1.84521 22.35995 22.43400 22.48958 22.50035 22.55823 22.56625 22.58641 22.59450 22.59989 22.63078 22.63922 22.65344 22.67725 22.69484 22.70122 22.70519 22.71729 22.73114 22.76107 22.79478 22.85629 31.58859 31.60032 41.49182 41.53779 41.57802 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 O O O N N 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 -0.412173 -0.242475 -0.253793 -0.109828 -0.289360 0.462571 -0.168988 -0.597738 0.155774 -0.539308 0.053275 -0.441666 -0.432454 -0.380498 0.094872 -0.385636 -0.511863 0.247366 0.186125 -0.747501 0.184524 -0.368304 -0.449080 -0.260596 -0.253348 -0.496666 0.207648 0.245864 0.245351 0.190075 0.230552 0.260908 0.232948 0.225726 0.192772 0.219592 0.166818 0.188589 0.215886 0.205074 0.229351 0.237196 0.206491 0.217490 0.371215 0.253079 0.234972 0.218988 0.218881 0.240227 0.252832 0.248239 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C C C C C C C C C C C -0.040958 -0.242475 -0.253793 -0.109828 -0.289360 0.462571 0.038660 -0.106523 0.155774 -0.118681 0.053275 0.052190 -0.013955 0.005912 0.094872 0.018840 -0.077438 0.247366 0.186125 -0.086323 0.184524 -0.115224 -0.214108 -0.041608 -0.034466 0.244632 0.00000 5.49196665e-01 -5.99093813e-01 -1.49600111e+00 2.97752484e+02 -1.36915700e+01 2.54511586e+02 -2.08225182e+01 -4.11629760e+00 1.84021059e+02 -7.4669 -5.4000 -0.0009 -0.0007 -0.0006 0.3424 37.8766 39.2102 58.8539 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.8719 39.1026 58.8228 68.8629 73.6646 85.7433 98.5035 138.7676 142.8958 163.3746 172.8616 174.5344 199.8666 208.5139 221.8977 250.9026 256.9107 277.0264 287.5618 308.7713 317.0253 327.2916 339.1372 341.9429 360.6702 372.6781 387.1958 411.6361 428.1087 442.1207 469.7523 501.2461 505.5834 526.2632 541.1788 560.7344 579.5121 584.2598 594.7986 643.1829 648.8478 703.2071 709.4658 740.2107 748.0845 755.8957 758.3814 779.0656 782.3068 800.1427 843.9418 856.6526 857.4128 866.0428 882.0356 892.6478 914.4951 933.1389 947.8836 948.4448 970.9228 976.3856 986.7423 1001.5278 1009.5334 1021.3207 1024.0522 1047.2417 1052.4293 1056.4653 1065.1323 1086.3797 1113.1643 1117.3673 1127.6411 1130.4960 1147.8729 1151.2700 1155.4266 1166.6347 1169.2255 1186.9076 1198.5781 1199.9897 1212.2355 1220.2058 1245.0316 1254.6995 1266.2562 1282.2022 1286.0049 1298.4552 1305.4022 1308.8151 1319.4337 1329.3389 1332.2539 1335.7594 1348.3544 1351.0356 1360.8168 1368.1053 1385.2317 1388.8118 1405.8499 1421.4375 1431.0545 1448.5277 1453.5019 1457.1234 1459.2979 1459.9402 1460.8393 1462.2656 1470.3280 1474.2536 1478.5008 1482.8956 1489.0117 1496.6073 1577.6121 1607.5704 1616.1393 1638.7710 2731.1803 2813.3005 2844.9621 2958.0408 2970.6709 2977.0025 2996.5106 3008.3708 3009.9175 3011.8266 3018.0261 3025.6354 3032.7589 3035.8279 3051.6319 3057.2204 3068.1767 3076.2802 3083.0307 3118.8013 3122.9038 3135.0958 3151.5878 3160.6453 3165.1451 3461.9596 4.4722 3.9236 3.1749 1.9384 2.4526 2.0968 3.2191 3.1701 3.8358 4.6953 3.8101 1.8757 2.9622 3.4174 2.4260 1.9528 3.9674 4.9423 3.0450 2.9836 2.7586 2.6537 2.9832 3.0729 2.8385 2.5198 5.8543 3.0384 2.1192 2.0455 3.4773 4.5265 3.3258 3.1689 3.8766 4.1335 2.7298 3.8372 4.6975 5.9803 5.0395 4.1034 4.9545 3.6822 1.7038 3.5311 2.8370 1.3753 3.2244 2.3985 3.0029 1.5988 2.3444 2.1864 3.5855 2.2054 2.9551 1.3864 2.6921 3.3065 1.3047 3.1688 2.2559 2.2200 2.5632 2.1294 2.3687 1.9849 2.2637 2.2154 2.1563 3.2312 1.2679 2.0468 1.8152 2.4886 2.7857 1.5234 2.2745 1.9483 1.3518 1.9567 1.6552 2.0274 1.5255 1.6753 1.7394 1.4953 1.4837 1.7250 1.2845 1.6460 1.6781 1.5698 1.3837 1.4660 1.4797 1.4472 1.5059 1.4934 1.5729 1.9874 1.2506 1.4637 3.5600 1.2035 5.0603 1.0821 1.0502 1.1527 1.3556 1.5798 1.2240 1.0957 1.0951 1.9598 1.4835 1.0554 1.0525 1.0848 6.5234 9.0921 7.8568 8.8746 1.0770 1.0708 1.0708 1.0654 1.0599 1.0364 1.0622 1.0606 1.0612 1.0292 1.0993 1.0879 1.0897 1.0937 1.0992 1.1015 1.0986 1.1011 1.1001 1.1053 1.0850 1.0900 1.0949 1.1055 1.0991 1.0647 0.0038 0.0035 0.0065 0.0054 0.0078 0.0091 0.0184 0.0360 0.0461 0.0738 0.0671 0.0337 0.0697 0.0875 0.0704 0.0724 0.1543 0.2235 0.1484 0.1676 0.1634 0.1675 0.2022 0.2117 0.2176 0.2062 0.5171 0.3033 0.2288 0.2356 0.4521 0.6701 0.5009 0.5171 0.6689 0.7657 0.5401 0.7718 0.9792 1.4576 1.2500 1.1955 1.4693 1.1887 0.5618 1.1887 0.9614 0.4918 1.1627 0.9047 1.2602 0.6913 1.0154 0.9662 1.6435 1.0354 1.4561 0.7113 1.4251 1.7524 0.7247 1.7799 1.2941 1.3120 1.5391 1.3087 1.4635 1.2826 1.4773 1.4569 1.4414 2.2469 0.9257 1.5057 1.3599 1.8739 2.1626 1.1896 1.7891 1.5623 1.0888 1.6241 1.4010 1.7201 1.3208 1.4696 1.5886 1.3870 1.4016 1.6709 1.2517 1.6351 1.6848 1.5843 1.4193 1.5263 1.5474 1.5213 1.6131 1.6061 1.7162 2.1917 1.4139 1.6634 4.1455 1.4327 6.1058 1.3377 1.3072 1.4420 1.7009 1.9839 1.5390 1.3803 1.3948 2.5096 1.9106 1.3673 1.3749 1.4316 9.5659 13.8438 12.0907 14.0422 4.7335 4.9936 5.1065 5.4924 5.5111 5.4119 5.6191 5.6552 5.6644 5.5007 5.8993 5.8678 5.9051 5.9388 6.0308 6.0657 6.0931 6.1396 6.1608 6.3346 6.2344 6.3122 6.4075 6.5065 6.4874 7.5185 0.4696 0.4364 0.4208 0.6559 0.4386 0.1240 2.9422 0.7517 0.4392 3.9276 1.2529 0.6342 2.2627 3.7084 3.9833 0.8516 8.7877 1.9379 0.8014 31.3776 17.1445 11.3619 17.4661 5.9528 1.7370 0.2943 2.2600 6.7526 32.9365 53.1172 0.9015 0.4028 4.6162 0.8812 3.4628 7.2256 5.7042 0.2518 2.7632 8.9298 1.4318 19.9241 0.4853 9.9721 66.8240 11.5187 20.0735 8.2902 3.2329 3.8620 27.7871 1.2822 6.9405 0.9826 10.9179 1.6239 17.9045 2.3469 6.6001 15.9489 0.2722 31.1293 1.9365 5.7344 30.1461 10.7332 32.1515 8.2772 18.2299 0.8429 16.4321 67.9991 0.9525 11.0915 11.2802 42.8823 54.1196 1.0327 4.9683 45.2108 13.9489 94.1052 67.1716 65.6054 18.9685 6.9346 10.4608 6.1313 27.7605 43.1323 15.7637 26.7950 61.8952 5.4001 22.2078 2.4510 10.2697 5.0677 11.0913 33.9365 10.5595 27.4076 11.7794 12.5718 22.5905 17.9313 29.0165 1.6766 15.7103 23.8592 10.1289 12.3557 10.5599 1.6039 10.8815 24.2091 5.8943 4.0752 11.2244 13.5817 1.4000 139.1803 1.1747 9.6821 60.8164 83.0359 144.8783 35.9481 44.4753 40.6738 31.6804 23.0745 2.7515 25.5302 32.4960 35.9837 71.3807 58.8226 0.0647 55.8809 32.1104 16.9257 46.4861 18.2111 1.0337 14.7189 30.4336 9.3321 24.1296 37.5052 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 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