Gaussian 09 GINC-KIMIK2027 CBGUSER 000209868 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 318.2661999999998 0 1 AuxInfo=1/0/N:21,26,17,13,18,19,14,16,24,22,15,6,11,8,12,23,7,25,20,9,5,10,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:55NNN2C3C3CCCC3C3CCCC3CC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s1s6;s5;s2s9;s1;s2;s11;s9;s12;s10;s13;s14;s16s18;s15;s17;s20;s3s20;s22;s3s24;s25;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s19;s21;s21;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18396.inp" -scrdir="/scratch/" chk=000209868.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 000209868 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 20 20 21 21 21 22 22 23 24 24 25 26 26 26 7 8 11 4 10 12 23 25 5 6 7 9 8 27 28 29 30 31 32 10 14 16 13 33 34 15 35 36 17 37 38 18 39 20 40 41 19 42 21 43 44 19 45 46 22 23 47 48 49 24 50 51 25 52 26 53 54 55 1.5075 1.5024 1.5014 1.4134 1.4129 1.4695 1.3569 1.3629 1.3882 1.4844 1.4876 1.4391 1.5463 1.1135 1.1053 1.1142 1.1167 1.1112 1.1111 1.4406 1.4049 1.4074 1.5383 1.111 1.1127 1.5431 1.115 1.1138 1.5342 1.1092 1.1061 1.3863 1.087 1.4974 1.1112 1.1101 1.3857 1.0839 1.5271 1.1075 1.1078 1.417 1.0876 1.0888 1.4042 1.4086 1.0956 1.096 1.0964 1.3929 1.0901 1.0961 1.4125 1.0869 1.4927 1.1033 1.0989 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 4 4 10 23 2 2 5 4 4 7 4 4 4 8 8 27 1 1 1 5 5 29 1 1 1 6 6 31 5 5 10 2 2 9 1 1 1 13 13 33 2 2 2 15 15 35 11 11 11 17 17 37 9 9 18 12 12 12 20 20 40 10 10 19 13 13 13 21 21 43 14 14 19 16 16 18 15 15 22 17 17 17 47 47 48 20 20 24 3 3 20 22 22 25 3 3 24 25 25 25 53 53 54 1 1 1 2 2 2 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 8 11 11 10 12 12 25 5 6 6 7 9 9 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 10 14 14 9 16 16 13 33 34 33 34 34 15 35 36 35 36 36 17 37 38 37 38 38 18 39 39 20 40 41 40 41 41 19 42 42 21 43 44 43 44 44 19 45 45 18 46 46 22 23 23 47 48 49 48 49 49 24 50 50 20 51 51 25 52 52 24 26 26 53 54 55 54 55 55 112.5417 110.6461 110.183 107.8239 126.2236 125.5043 118.4886 109.5867 126.8559 123.5375 123.1778 107.9289 128.893 108.3318 109.426 112.6734 109.4616 110.0065 106.9057 111.4495 112.8853 106.1124 109.4933 109.5685 107.1538 109.9283 108.0459 112.857 108.9528 109.4716 107.4803 106.8157 134.0484 119.1359 107.7971 130.5307 121.6629 109.4564 113.0705 108.2857 110.2846 109.0214 106.5994 111.2354 109.1338 109.4194 110.1254 110.3734 106.4281 111.1065 109.3648 110.451 110.3105 110.0251 105.4325 118.8788 119.8016 121.3195 110.4268 109.7961 110.0437 110.972 110.971 104.4814 117.4086 121.0139 121.5773 111.528 110.0238 109.9391 109.6681 109.5888 105.9387 121.32 120.0244 118.6555 121.5931 119.7845 118.6224 121.3266 120.7966 117.8758 111.2262 111.6505 111.5448 107.4642 107.4349 107.2904 119.7238 120.1622 120.1139 123.0712 115.6584 121.2704 119.0793 120.7309 120.1898 121.7612 117.1677 121.0711 111.8425 111.3942 111.3572 107.0828 107.0524 107.8708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 12 12 4 4 12 12 4 4 4 10 10 10 25 25 23 23 2 2 6 6 2 2 2 5 5 5 4 4 4 9 9 9 4 4 7 7 4 4 4 27 27 27 28 28 28 5 5 14 14 5 5 10 10 2 2 9 9 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 9 9 39 39 12 12 40 40 41 41 10 10 42 42 13 13 13 43 43 43 44 44 44 14 14 45 45 15 15 23 23 15 15 22 22 20 20 50 50 22 22 52 52 3 3 3 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 25 25 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 4 4 4 4 10 10 10 10 12 12 12 12 12 12 23 23 25 25 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 5 29 30 5 29 30 6 31 32 6 31 32 13 33 34 13 33 34 5 6 5 6 9 16 9 16 15 35 36 15 35 36 20 51 24 26 7 9 7 9 8 27 28 8 27 28 1 29 30 1 29 30 10 14 10 14 1 31 32 1 31 32 1 31 32 2 16 2 16 18 39 18 39 19 42 19 42 17 37 38 17 37 38 17 37 38 20 40 41 20 40 41 20 40 41 21 43 44 21 43 44 21 43 44 19 45 19 45 22 23 22 23 22 23 18 46 18 46 47 48 49 47 48 49 47 48 49 16 46 16 46 24 50 24 50 3 51 3 51 25 52 25 52 3 26 3 26 53 54 55 53 54 55 40.7272 -82.9839 159.9408 164.4787 40.7675 -76.3078 -64.9341 176.2842 57.5872 171.0577 52.2761 -66.4209 72.7432 -50.6311 -168.5207 -162.1591 74.4666 -43.423 2.2093 -179.38 174.836 -6.7533 -2.1114 179.0073 -174.8051 6.3136 -89.38 148.9153 32.8296 81.9886 -39.7161 -155.8019 0.0829 -179.8181 -0.0112 179.962 178.3839 -1.4098 -0.0905 -179.8842 160.0269 -80.6965 38.0874 -21.7695 97.507 -143.709 -8.589 117.0242 -125.7255 171.1588 -63.228 54.0224 0.0846 -179.9811 -179.6936 0.2407 52.3623 170.5851 -72.1388 -66.8919 51.331 168.607 175.9218 -65.8553 51.4207 1.2583 -179.7406 -178.6876 0.3134 179.7657 -0.3279 -0.3063 179.6001 178.6189 -1.2124 -0.1296 -179.9609 171.4174 49.4089 -66.1919 -63.5779 174.4136 58.8127 53.1386 -68.8699 175.5293 -179.7344 -57.0528 57.4179 -58.6087 64.0729 178.5436 58.6101 -178.7083 -64.2376 179.2272 57.2993 -59.0039 -59.316 178.7561 62.4529 56.5901 -65.3378 178.359 0.1322 -179.9612 -179.7728 0.1339 90.7023 -88.9324 -31.2892 149.0761 -146.9929 33.3724 -0.0533 179.9864 179.777 -0.1834 179.5167 -60.4459 59.5881 -58.3501 61.6873 -178.2787 57.5454 177.5828 -62.3832 0.0536 -179.9856 -179.8543 0.1065 -179.6285 0.4864 0.0165 -179.8685 179.5612 -0.5432 -0.0858 179.8098 0.0496 -179.8826 179.9347 0.0025 -0.0542 179.9736 179.8784 -0.0939 0.1173 119.9145 -119.6158 -179.9092 -60.112 60.3577 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 327 330 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 17851 LenP2D= 54057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.59D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 327 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00227 0.00259 0.00284 0.00307 0.00408 0.00488 0.00682 0.00786 0.00813 0.01057 0.01207 0.01364 0.01466 0.01551 0.01569 0.01719 0.01749 0.01823 0.01991 0.01992 0.02046 0.02047 0.02059 0.02079 0.02116 0.02127 0.02141 0.02152 0.02179 0.02196 0.02455 0.03446 0.03515 0.03541 0.04052 0.04202 0.04215 0.04350 0.04793 0.04833 0.04903 0.05354 0.05389 0.05490 0.05509 0.05570 0.05645 0.06121 0.06716 0.07295 0.07405 0.08198 0.08312 0.08371 0.08734 0.08989 0.09113 0.09336 0.09471 0.09826 0.09934 0.11840 0.12138 0.12229 0.12752 0.12894 0.12897 0.15732 0.15989 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16016 0.16035 0.16038 0.16148 0.17211 0.18087 0.20664 0.21737 0.21955 0.22007 0.22249 0.22343 0.22435 0.22675 0.23434 0.23642 0.24473 0.24522 0.24749 0.24798 0.24928 0.24996 0.25061 0.25590 0.26789 0.27578 0.28771 0.28989 0.29383 0.30082 0.31651 0.31773 0.32041 0.32091 0.32212 0.32259 0.32344 0.32384 0.32470 0.32508 0.32542 0.32610 0.32705 0.32779 0.32842 0.32878 0.33016 0.33107 0.33216 0.33316 0.33453 0.33796 0.33848 0.34034 0.34108 0.34124 0.34198 0.34452 0.34817 0.34930 0.34988 0.35110 0.35171 0.35220 0.35318 0.35810 0.36091 0.37559 0.40817 0.41400 0.41777 0.42119 0.42439 0.43420 0.44109 0.44584 0.45027 0.46269 0.46868 0.48387 0.51279 0.52863 RFO step: Lambda=-3.81452436D-08. 1 2 3 0.00135706 0.00000179 0.00000000 0.00000099 0.00000009 0.00000009 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 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 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 2.81734 2.80773 2.80457 2.66777 2.65751 2.76638 2.57926 2.59026 2.62794 2.83644 2.84722 2.73504 2.92801 2.09452 2.09588 2.12490 2.09017 2.08866 2.11866 2.72838 2.68191 2.66759 2.91534 2.12380 2.09384 2.95074 2.08995 2.08671 2.92163 2.09352 2.09383 2.66405 2.07140 2.86497 2.08990 2.09035 2.66739 2.07114 2.91770 2.09699 2.09609 2.69383 2.07088 2.07093 2.68252 2.67824 2.08912 2.09091 2.09053 2.66262 2.07348 2.07594 2.68619 2.06992 2.86273 2.08022 2.09016 2.09055 1.95840 1.96038 1.95271 1.88739 2.20484 2.18670 2.06365 1.91632 2.20196 2.16478 2.13736 1.87527 2.27029 1.88219 1.93544 1.95832 1.90732 1.90563 1.87453 1.93381 1.93308 1.89339 1.92232 1.92027 1.85933 1.94252 1.88485 1.95081 1.90915 1.89980 1.87516 1.86374 2.34318 2.07625 1.88191 2.26985 2.13139 1.98385 1.94546 1.87401 1.89975 1.89164 1.86452 1.97021 1.90329 1.90368 1.90920 1.90959 1.86491 1.95607 1.89494 1.92839 1.91991 1.89584 1.86665 2.07843 2.10472 2.10004 1.94715 1.89160 1.89307 1.93206 1.92846 1.86917 2.05385 2.12657 2.10275 1.96727 1.90855 1.90765 1.91021 1.91105 1.85578 2.11278 2.09039 2.08001 2.11366 2.08523 2.08429 2.12932 2.11940 2.03383 1.94575 1.93665 1.93702 1.88154 1.88204 1.87811 2.09131 2.09422 2.09759 2.17382 2.01416 2.09517 2.08774 2.10730 2.08814 2.11599 2.04324 2.12394 1.90988 1.94435 1.94230 1.89892 1.89596 1.87115 0.78781 -1.35089 2.89748 3.00559 0.86689 -1.16793 -1.16501 3.02238 0.96338 2.89629 0.80050 -1.25851 1.09839 -1.05639 -3.09283 -2.96398 1.16443 -0.87201 0.01670 3.14115 3.06304 -0.09569 -0.01553 3.13570 -3.06311 0.08812 -1.61646 2.54089 0.51015 1.41418 -0.71166 -2.74240 0.00115 -3.13223 0.00524 3.14047 3.10821 -0.01096 -0.01668 -3.13585 2.86375 -1.33177 0.76445 -0.29731 1.79036 -2.39660 -0.21385 1.93110 -2.30753 2.89979 -1.23845 0.80611 0.00124 3.13646 -3.11563 0.01959 0.85703 2.93840 -1.30067 -1.24837 0.83300 2.87712 2.98917 -1.21265 0.83147 0.00885 -3.14145 -3.12753 0.00536 -3.13763 0.00471 -0.00301 3.13933 3.12616 -0.00848 -0.00460 -3.13923 2.99429 0.87000 -1.17192 -1.10939 3.04950 1.00757 0.91235 -1.21194 3.02932 -3.11544 -0.98391 1.03974 -0.99294 1.13859 -3.12094 1.04447 -3.10719 -1.08354 3.10214 0.97324 -1.05172 -1.07113 3.08316 1.05820 0.96654 -1.16235 3.09587 0.00019 -3.14104 3.14104 -0.00019 1.46842 -1.63349 -0.63963 2.54164 -2.70732 0.47395 0.00164 -3.13893 3.13638 -0.00419 3.13738 -1.04833 1.03902 -1.01784 1.07963 -3.11621 1.00997 3.10745 -1.08839 0.00053 3.14110 -3.14142 -0.00085 -3.10053 0.05376 0.00322 -3.12568 3.09861 -0.05155 -0.00537 3.12765 0.00268 -3.13474 3.13155 -0.00586 -0.00718 3.14108 3.13028 -0.00464 0.03247 2.13296 -2.06304 -3.11553 -1.01503 1.07215 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 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-0.00003 -0.00002 -0.00007 0.00001 -0.00004 0.00001 0.00039 0.00020 0.00021 0.00001 0.00007 0.00001 0.00005 -0.00003 0.00000 0.00003 -0.00001 0.00005 -0.00003 -0.00003 0.00003 -0.00001 0.00003 -0.00003 0.00001 0.00014 0.00028 -0.00005 -0.00019 -0.00001 -0.00017 0.00009 0.00006 0.00014 -0.00006 -0.00011 -0.00013 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00009 0.00010 0.00013 -0.00023 0.00002 -0.00013 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00014 0.00011 -0.00001 0.00000 0.00006 -0.00002 0.00003 -0.00003 0.00000 0.00011 -0.00009 0.00001 0.00012 0.00004 -0.00020 0.00001 -0.00004 0.00003 0.00007 -0.00003 -0.00006 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00003 0.00001 0.00003 -0.00002 -0.00005 0.00000 0.00003 0.00002 -0.00005 -0.00005 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00003 0.00008 0.00013 -0.00005 0.00003 -0.00025 0.00004 -0.00082 -0.00086 -0.00078 -0.00005 -0.00009 -0.00002 0.00058 0.00057 0.00060 -0.00018 -0.00019 -0.00016 -0.00034 -0.00019 -0.00017 0.00052 0.00067 0.00069 -0.00007 0.00030 0.00093 0.00130 0.00012 0.00008 -0.00087 -0.00091 -0.00101 -0.00097 -0.00099 0.00015 0.00020 0.00017 -0.00024 0.00026 -0.00005 0.00011 0.00046 -0.00002 0.00010 -0.00038 -0.00080 -0.00076 -0.00073 -0.00038 -0.00034 -0.00031 0.00059 0.00090 0.00057 0.00118 0.00150 0.00117 0.00009 0.00002 -0.00044 -0.00051 -0.00002 0.00007 -0.00018 -0.00005 0.00003 -0.00022 -0.00007 0.00002 -0.00023 -0.00013 -0.00009 -0.00007 -0.00003 0.00009 0.00006 0.00001 -0.00002 0.00008 0.00004 0.00003 -0.00001 -0.00015 -0.00013 -0.00017 -0.00012 -0.00011 -0.00014 -0.00038 -0.00037 -0.00041 -0.00001 0.00015 -0.00013 -0.00004 0.00012 -0.00016 -0.00002 0.00014 -0.00014 -0.00075 -0.00080 -0.00075 -0.00070 -0.00075 -0.00070 -0.00070 -0.00074 -0.00069 0.00002 0.00000 0.00004 0.00003 -0.00239 -0.00253 -0.00243 -0.00257 -0.00228 -0.00242 0.00000 -0.00003 0.00004 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00005 0.00004 0.00004 0.00006 -0.00002 0.00000 -0.00001 0.00002 -0.00026 -0.00025 -0.00012 -0.00012 0.00046 -0.00006 0.00033 -0.00020 -0.00014 -0.00003 -0.00014 -0.00004 0.00023 0.00007 0.00013 -0.00004 0.00278 0.00296 0.00307 0.00294 0.00311 0.00323 2.81708 2.80753 2.80436 2.66782 2.65752 2.76638 2.57925 2.59028 2.62791 2.83640 2.84722 2.73498 2.92808 2.09453 2.09586 2.12492 2.09025 2.08869 2.11867 2.72843 2.68188 2.66759 2.91543 2.12379 2.09387 2.95077 2.08998 2.08672 2.92168 2.09351 2.09383 2.66404 2.07139 2.86491 2.08994 2.09037 2.66737 2.07111 2.91767 2.09700 2.09607 2.69381 2.07086 2.07092 2.68248 2.67824 2.08911 2.09088 2.09051 2.66262 2.07346 2.07592 2.68616 2.06990 2.86266 2.08023 2.09012 2.09056 1.95878 1.96058 1.95291 1.88739 2.20492 2.18671 2.06371 1.91629 2.20195 2.16481 2.13735 1.87532 2.27026 1.88215 1.93548 1.95831 1.90736 1.90560 1.87454 1.93395 1.93336 1.89334 1.92212 1.92026 1.85916 1.94261 1.88491 1.95095 1.90908 1.89969 1.87504 1.86374 2.34320 2.07623 1.88189 2.26989 2.13136 1.98394 1.94556 1.87414 1.89953 1.89166 1.86439 1.97018 1.90329 1.90369 1.90918 1.90961 1.86493 1.95593 1.89505 1.92838 1.91991 1.89590 1.86663 2.07846 2.10469 2.10004 1.94726 1.89151 1.89308 1.93218 1.92849 1.86897 2.05386 2.12653 2.10277 1.96734 1.90852 1.90758 1.91022 1.91106 1.85578 2.11277 2.09038 2.08004 2.11368 2.08522 2.08429 2.12930 2.11942 2.03383 1.94579 1.93667 1.93705 1.88151 1.88199 1.87811 2.09134 2.09423 2.09754 2.17378 2.01418 2.09520 2.08773 2.10729 2.08816 2.11595 2.04325 2.12397 1.90996 1.94448 1.94226 1.89895 1.89570 1.87119 0.78699 -1.35175 2.89670 3.00554 0.86680 -1.16794 -1.16443 3.02295 0.96398 2.89611 0.80030 -1.25867 1.09804 -1.05658 -3.09300 -2.96346 1.16509 -0.87132 0.01663 3.14146 3.06397 -0.09439 -0.01540 3.13578 -3.06398 0.08721 -1.61747 2.53992 0.50916 1.41433 -0.71146 -2.74223 0.00091 -3.13197 0.00520 3.14058 3.10868 -0.01098 -0.01658 -3.13623 2.86295 -1.33253 0.76372 -0.29769 1.79003 -2.39691 -0.21327 1.93200 -2.30696 2.90097 -1.23695 0.80728 0.00133 3.13648 -3.11606 0.01908 0.85702 2.93847 -1.30085 -1.24842 0.83304 2.87690 2.98910 -1.21263 0.83123 0.00872 -3.14155 -3.12760 0.00532 -3.13754 0.00478 -0.00300 3.13932 3.12624 -0.00844 -0.00457 -3.13925 2.99415 0.86987 -1.17209 -1.10951 3.04939 1.00743 0.91197 -1.21231 3.02891 -3.11545 -0.98377 1.03961 -0.99298 1.13870 -3.12110 1.04445 -3.10706 -1.08368 3.10138 0.97244 -1.05246 -1.07183 3.08241 1.05751 0.96584 -1.16310 3.09518 0.00021 -3.14104 3.14108 -0.00017 1.46603 -1.63602 -0.64206 2.53907 -2.70960 0.47153 0.00164 -3.13896 3.13641 -0.00418 3.13739 -1.04832 1.03905 -1.01781 1.07966 -3.11616 1.01001 3.10749 -1.08833 0.00051 3.14110 -3.14143 -0.00083 -3.10079 0.05351 0.00310 -3.12579 3.09907 -0.05161 -0.00504 3.12745 0.00254 -3.13477 3.13141 -0.00590 -0.00695 3.14115 3.13041 -0.00468 0.03524 2.13592 -2.05997 -3.11259 -1.01192 1.07538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.010602 0.001357 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.652919e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 19 20 20 21 21 21 22 22 23 24 24 25 26 26 26 7 8 11 4 10 12 23 25 5 6 7 9 8 27 28 29 30 31 32 10 14 16 13 33 34 15 35 36 17 37 38 18 39 20 40 41 19 42 21 43 44 19 45 46 22 23 47 48 49 24 50 51 25 52 26 53 54 55 1.4909 1.4858 1.4841 1.4117 1.4063 1.4639 1.3649 1.3707 1.3906 1.501 1.5067 1.4473 1.5494 1.1084 1.1091 1.1244 1.1061 1.1053 1.1211 1.4438 1.4192 1.4116 1.5427 1.1239 1.108 1.5615 1.106 1.1042 1.5461 1.1078 1.108 1.4098 1.0961 1.5161 1.1059 1.1062 1.4115 1.096 1.544 1.1097 1.1092 1.4255 1.0959 1.0959 1.4195 1.4173 1.1055 1.1065 1.1063 1.409 1.0972 1.0985 1.4215 1.0954 1.5149 1.1008 1.1061 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 4 4 10 23 2 2 5 4 4 7 4 4 4 8 8 27 1 1 1 5 5 29 1 1 1 6 6 31 5 5 10 2 2 9 1 1 1 13 13 33 2 2 2 15 15 35 11 11 11 17 17 37 9 9 18 12 12 12 20 20 40 10 10 19 13 13 13 21 21 43 14 14 19 16 16 18 15 15 22 17 17 17 47 47 48 20 20 24 3 3 20 22 22 25 3 3 24 25 25 25 53 53 54 1 1 1 2 2 2 3 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 8 11 11 10 12 12 25 5 6 6 7 9 9 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 10 14 14 9 16 16 13 33 34 33 34 34 15 35 36 35 36 36 17 37 38 37 38 38 18 39 39 20 40 41 40 41 41 19 42 42 21 43 44 43 44 44 19 45 45 18 46 46 22 23 23 47 48 49 48 49 49 24 50 50 20 51 51 25 52 52 24 26 26 53 54 55 54 55 55 112.208 112.3214 111.8819 108.1394 126.3282 125.2884 118.2386 109.7968 126.1628 124.0327 122.4617 107.4452 130.078 107.8414 110.8928 112.2034 109.2814 109.1848 107.4027 110.7992 110.7575 108.4833 110.1407 110.0235 106.5318 111.2984 107.9941 111.7732 109.3861 108.8504 107.4389 106.7846 134.2541 118.9604 107.8254 130.0528 122.1196 113.6661 111.4664 107.3726 108.8479 108.383 106.8293 112.8846 109.0504 109.073 109.3889 109.4112 106.8516 112.0747 108.572 110.4886 110.0028 108.6237 106.9512 119.0851 120.5916 120.3233 111.5637 108.3806 108.4647 110.6988 110.4923 107.0958 117.6768 121.8434 120.4785 112.7164 109.3518 109.3001 109.4467 109.4952 106.3282 121.0535 119.7707 119.1758 121.1041 119.4746 119.4213 122.0012 121.4327 116.5296 111.4835 110.9622 110.9832 107.8041 107.8332 107.608 119.8233 119.9898 120.1828 124.5509 115.4032 120.0443 119.6188 120.7393 119.6414 121.2372 117.0689 121.6929 109.4279 111.4028 111.2858 108.7999 108.6304 107.2088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 12 12 4 4 12 12 4 4 4 10 10 10 25 25 23 23 2 2 6 6 2 2 2 5 5 5 4 4 4 9 9 9 4 4 7 7 4 4 4 27 27 27 28 28 28 5 5 14 14 5 5 10 10 2 2 9 9 1 1 1 33 33 33 34 34 34 2 2 2 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 9 9 39 39 12 12 40 40 41 41 10 10 42 42 13 13 13 43 43 43 44 44 44 14 14 45 45 15 15 23 23 15 15 22 22 20 20 50 50 22 22 52 52 3 3 3 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 25 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 4 4 4 4 10 10 10 10 12 12 12 12 12 12 23 23 25 25 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 21 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 5 29 30 5 29 30 6 31 32 6 31 32 13 33 34 13 33 34 5 6 5 6 9 16 9 16 15 35 36 15 35 36 20 51 24 26 7 9 7 9 8 27 28 8 27 28 1 29 30 1 29 30 10 14 10 14 1 31 32 1 31 32 1 31 32 2 16 2 16 18 39 18 39 19 42 19 42 17 37 38 17 37 38 17 37 38 20 40 41 20 40 41 20 40 41 21 43 44 21 43 44 21 43 44 19 45 19 45 22 23 22 23 22 23 18 46 18 46 47 48 49 47 48 49 47 48 49 16 46 16 46 24 50 24 50 3 51 3 51 25 52 25 52 3 26 3 26 53 54 55 53 54 45.1383 -77.4003 166.0134 172.2076 49.6691 -66.9173 -66.75 173.1698 55.1975 165.9455 45.8652 -72.1071 62.9328 -60.5269 -177.2062 -169.8236 66.7166 -49.9627 0.9568 179.9747 175.4993 -5.4828 -0.8898 179.6625 -175.5034 5.0488 -92.6164 145.5822 29.2294 81.0264 -40.775 -157.1278 0.0661 -179.4633 0.3005 179.9356 178.0876 -0.628 -0.9557 -179.6713 164.0805 -76.3047 43.7997 -17.0345 102.5803 -137.3153 -12.2528 110.6438 -132.2116 166.1457 -70.9577 46.1869 0.0712 179.706 -178.5124 1.1224 49.1044 168.3579 -74.5228 -71.5261 47.7275 164.8467 171.2667 -69.4798 47.6395 0.507 -179.9921 -179.194 0.3069 -179.7728 0.2701 -0.1724 179.8705 179.1159 -0.4856 -0.2634 -179.8649 171.5604 49.8474 -67.1462 -63.5636 174.7235 57.7298 52.2738 -69.4391 173.5672 -178.5014 -56.3741 59.5729 -56.8911 65.2363 -178.8168 59.8435 -178.0291 -62.0822 177.7394 55.7628 -60.2589 -61.3711 176.6522 60.6305 55.3787 -66.598 177.3804 0.0111 -179.9684 179.9683 -0.0112 84.1342 -93.5923 -36.6481 145.6254 -155.118 27.1555 0.094 -179.8474 179.7011 -0.2403 179.7588 -60.0648 59.5313 -58.3181 61.8583 -178.5456 57.8673 178.0437 -62.3602 0.0302 179.9716 -179.9902 -0.0488 -177.6473 3.0801 0.1846 -179.0881 177.5374 -2.9536 -0.3077 179.2013 0.1534 -179.6072 179.4247 -0.336 -0.4112 179.9707 179.3521 -0.266 1.8601 122.2097 -118.2037 -178.5066 -58.157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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H 1S 2S 55 H 1S 2S 1 1.0900 0.0957 0.6049 1.2503 -140.2570 -157.9730 -161.1694 15.2593 -6.9600 -0.2841 12.8762 -4.8399 -8.0363 15.2593 -6.9600 -0.2841 138.5599 50.1635 -2.6924 -18.3596 74.6927 0.4413 15.1000 -4.1748 5.7122 -0.1678 -16186.5907 -4081.8300 -374.0496 31.9919 -164.2816 -56.0308 -13.5523 27.4782 -44.8485 -3675.8382 -3017.5965 -825.4812 -1.1797 -16.1860 -62.5382 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2661999999998 AuxInfo=1/0/N:21,26,17,13,18,19,14,16,24,22,15,6,11,8,12,23,7,25,20,9,5,10,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:55NNN2C3C3CCCC3C3CCCC3CC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s1s6;s5;s2s9;s1;s2;s11;s9;s12;s10;s13;s14;s16s18;s15;s17;s20;s3s20;s22;s3s24;s25;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s19;s21;s21;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3342488 0.0777865 0.0641502 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= 291 291 291 292 292 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 17767 LenP2D= 53704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.02D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 291 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1056.18621791309 -1056.31871074729 -0.132492834203 -1056.56361696691 -0.244906219618 -1055.96156226768 0.602054699223 -1056.57881526722 -0.617252999540 -1056.64797168765 -0.069156420428 -1056.64853142250 -0.000559734845 -1056.64862441817 -0.000092995674 -1056.64863276010 -0.000008341928 -1056.64847259015 0.000160169953 -1056.64848463089 -0.000012040745 -1056.64848225410 0.000002376792 -1056.64848498160 -0.000002727496 -1056.64848505155 -0.000000069953 -1056.64848505239 -0.000000000842 -1056.64848505252 -0.000000000129 -1056.64848505257 -0.000000000049 -1056.64848505 17 1.051741104717e+03 -6.772564905943e+03 2.504669184884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 939524096 MDV= 939316331 LenX= 939316331 LenY= 939214766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.28856171e-01 3.76624426e-02 2.37970018e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.003911556 -0.006711693 0.018163395 -0.001819215 0.003016160 -0.000972112 0.000889579 -0.008240293 -0.000789990 0.001422243 0.010201729 0.000200459 0.005504056 0.000321540 -0.000275496 0.001971005 -0.007672002 -0.006157553 -0.010169739 -0.004686109 -0.012000114 -0.001830587 0.000208938 -0.009532737 0.007506803 -0.008528366 -0.002210409 -0.000222985 -0.007994274 -0.002850473 0.005059663 0.002405096 -0.017705653 -0.007690510 0.002884997 -0.005382844 0.000539121 -0.003072958 0.002187190 -0.009597463 -0.007510707 0.001318918 -0.003967678 0.002424476 0.009774705 0.005418325 -0.017155347 -0.002870089 -0.000821373 0.000289330 0.000822351 0.003044294 0.013704264 0.000586521 -0.003414043 0.016548402 0.002683783 -0.006129608 -0.003021464 0.006904673 -0.005439224 -0.001976386 0.000027879 -0.001300064 0.006530365 -0.000590020 0.002188343 -0.000436357 -0.001196306 0.005335308 -0.000867194 -0.001615228 -0.001372285 -0.002589999 -0.000162081 0.010330186 -0.009858186 -0.002034922 -0.000644087 -0.002018873 0.002972402 0.001357610 -0.001098223 0.001616506 -0.002895305 -0.002655799 0.003748491 0.002385826 -0.000610476 0.005341982 -0.001071404 0.003808914 0.000507595 0.000551361 0.001517452 0.004402491 0.000895041 0.002739485 0.004619193 0.000302419 0.003364101 -0.001354117 -0.002607045 -0.003523412 0.003597209 -0.000378354 0.004477076 0.003672269 0.001340400 -0.002246039 0.001888959 -0.001656790 0.000700199 0.002289030 -0.006036725 0.001536848 0.001561925 0.000294682 -0.000588249 -0.004478542 -0.000111000 -0.000861534 -0.004458135 0.008104304 0.001423934 -0.001805554 0.000174345 0.000669516 0.001337098 0.001138746 -0.000613374 -0.000733051 -0.002661086 0.004906664 0.001096603 0.002892260 0.004101005 -0.000220530 -0.006151229 -0.003154135 0.001405725 -0.000538500 0.006566420 0.001731384 0.001645351 -0.000982607 -0.006206140 -0.001583392 0.004316240 0.001155478 -0.001545524 -0.000039517 0.000912161 0.004850436 0.002753020 -0.000656038 -0.003932460 0.001230483 0.000763630 0.002723499 0.003166909 -0.003435855 0.003810915 0.002900011 0.002403985 0.018163395 0.004916982 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1056.65655987323 -1056.65660971054 -0.000049837311 -1056.65661156529 -0.000001854752 -1056.65651215029 0.000099414998 -1056.65652129436 -0.000009144072 -1056.65651917905 0.000002115308 -1056.65652181402 -0.000002634968 -1056.65652188316 -0.000000069139 -1056.65652188350 -0.000000000339 -1056.65652188369 -0.000000000192 -1056.65652188377 -0.000000000074 -1056.65652188 11 1.051136677376e+03 -6.743639874179e+03 2.490516401704e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 939524096 MDV= 939316331 LenX= 939316331 LenY= 939214766 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.913589 -9.907993 -9.899415 -9.895535 -9.893701 -9.893360 -9.891043 -9.890051 -9.889743 -9.887321 -9.885327 -9.879573 -0.898860 -0.865999 -0.838156 -0.766942 -0.750937 -0.733410 -0.718996 -0.712024 -0.698209 -0.685357 -0.660348 -0.653079 -0.642168 -0.627559 -0.601205 -0.578017 -0.571641 -0.570426 -0.538965 -0.536955 -0.522345 -0.519838 -0.512310 -0.481352 -0.465344 -0.455881 -0.451198 -0.442572 -0.428984 -0.415115 -0.411249 -0.410310 -0.401961 -0.397398 -0.393828 -0.389991 -0.383882 -0.378979 -0.373522 -0.370689 -0.367337 -0.362777 -0.360454 -0.355719 -0.347153 -0.344540 -0.332952 -0.331353 -0.328760 -0.326265 -0.323802 -0.321279 -0.314513 -0.306773 -0.301884 -0.297747 -0.288331 -0.281946 -0.278526 -0.276274 -0.275047 -0.259059 -0.234206 -0.228712 -0.202278 -0.188835 -0.166951 -0.159352 -0.062880 -0.051707 -0.035535 -0.005188 0.032796 0.060511 0.070304 0.074838 0.079096 0.088137 0.090817 0.093980 0.094623 0.102382 0.105052 0.107735 0.114535 0.119618 0.124351 0.127606 0.132209 0.133783 0.135878 0.138731 0.140710 0.144775 0.147748 0.154393 0.156908 0.159071 0.161787 0.164123 0.166962 0.172245 0.177235 0.178134 0.180976 0.186681 0.188937 0.190476 0.192065 0.195829 0.197862 0.200981 0.207399 0.210878 0.216509 0.221070 0.228221 0.230418 0.239747 0.241944 0.242917 0.250554 0.253371 0.258735 0.259864 0.264551 0.269105 0.271356 0.278975 0.281311 0.283833 0.290351 0.292267 0.296395 0.301774 0.308790 0.311999 0.313161 0.319648 0.322216 0.327994 0.332234 0.335662 0.339100 0.346694 0.351247 0.354814 0.359236 0.365358 0.366825 0.367494 0.373587 0.375473 0.376278 0.382408 0.391085 0.395521 0.400937 0.401696 0.403671 0.408231 0.409828 0.413643 0.414798 0.420909 0.428094 0.431692 0.433987 0.440296 0.448195 0.451227 0.454674 0.473654 0.481806 0.487457 0.492791 0.501254 0.511056 0.517728 0.518880 0.532100 0.535843 0.547342 0.563016 0.579220 0.583900 0.595981 0.598781 0.609052 0.614847 0.617339 0.624384 0.634176 0.645554 0.648472 0.656729 0.667530 0.673668 0.690700 0.709598 0.731813 0.744418 0.750782 0.767672 0.794904 0.806445 0.813920 0.850180 0.853440 0.854323 0.865399 0.888401 0.897387 0.906404 0.915371 0.924724 0.935356 0.947237 0.954013 0.964777 0.965639 0.972359 0.993856 0.996982 1.002469 1.004739 1.009455 1.015585 1.031253 1.059094 1.063323 1.069822 1.078808 1.084567 1.089869 1.099855 1.108532 1.115294 1.133872 1.140175 1.144182 1.147178 1.165097 1.176979 1.181755 1.185555 1.191097 1.206866 1.222013 1.232788 1.243742 1.253642 1.282216 1.290413 1.299097 1.306339 1.324002 1.356668 1.375824 1.413601 1.451842 1.475291 1.487868 1.495465 1.597075 1.616032 22.334785 22.361133 22.486851 22.496849 22.526004 22.557315 22.574849 22.580010 22.591653 22.601001 22.622808 22.631725 22.637947 22.646000 22.654061 22.672866 22.674795 22.694277 22.696442 22.707685 22.736883 22.781991 22.841168 31.531973 31.558375 31.566852 22.044936 22.046148 22.049229 15.958190 15.956802 15.954377 15.954887 15.953994 15.953112 15.954704 15.958456 15.954528 15.957235 15.956185 15.958335 15.956249 15.954877 15.952250 15.956468 15.955051 15.955564 15.958916 15.956356 15.952154 15.957545 15.957714 1.797098 1.812288 1.699853 1.514874 1.566646 1.580439 1.582744 1.447323 1.457462 1.557484 1.591624 1.529538 1.548734 1.585420 1.525538 1.563911 1.518650 1.502574 1.535745 1.519296 1.444657 1.440988 1.253932 1.324849 1.177998 1.276960 1.189946 1.277785 1.167749 1.064345 1.162115 1.239217 1.277065 1.208362 1.224756 1.150182 1.075463 1.198716 1.255611 1.145807 1.141011 1.273985 1.289974 1.278018 1.226184 1.120818 1.220148 1.159367 1.268223 1.204753 1.254990 1.297473 1.407285 1.378176 1.117915 1.389896 1.333689 1.341573 1.464783 1.185544 1.137834 1.286967 1.181133 1.240436 1.872652 1.332830 1.408521 1.636155 1.582842 1.492307 1.431213 1.559625 1.536866 1.166278 1.614200 1.258707 1.168218 1.054405 1.169167 1.167536 1.291671 1.140230 1.253287 1.134757 1.205651 1.587113 1.415419 1.350536 1.266774 1.196641 1.257279 1.107031 1.232808 0.992362 1.206308 1.162153 1.187068 1.226086 1.244775 1.293514 1.206520 1.268264 1.316482 1.307981 1.096324 1.470324 1.275239 1.164094 1.118059 1.347550 1.121297 1.395221 1.505909 1.392847 1.355686 1.362375 1.386047 1.371299 1.445538 1.320308 1.551781 1.414643 1.464387 1.455660 1.256725 1.571101 1.649613 1.640552 1.406760 1.432372 1.852555 1.565922 1.566921 1.514437 1.513667 1.645481 1.551410 1.583966 1.352712 1.562070 1.391350 1.694406 1.678293 1.520101 1.684703 1.741173 1.954499 1.765086 1.783542 1.631284 1.784048 1.651731 1.840726 1.748572 1.845943 2.034009 2.072166 2.224796 2.085025 1.833765 1.951598 1.770813 2.051219 2.014634 1.992876 1.818513 1.975270 1.820917 2.151987 1.864779 1.871826 1.873742 2.114228 2.037345 2.275462 2.056288 2.107487 2.302985 2.265718 1.872756 2.207701 2.287185 2.020121 1.997675 2.964395 2.324814 2.312882 2.343513 2.427246 1.900216 2.544494 1.965402 2.856538 2.100771 1.926455 2.137898 2.407111 2.027445 2.272120 2.223589 2.862601 2.309109 2.397496 2.344981 2.351717 2.401866 2.319252 2.498725 2.825155 2.801013 2.487836 2.970784 2.515337 2.941774 3.019935 2.995420 3.049203 2.957295 2.887852 2.969440 2.775352 2.927627 2.950519 2.968462 2.946946 2.963562 2.992351 2.534227 2.897560 2.800857 2.584869 2.793604 2.614835 2.586104 2.557456 2.714945 2.640610 2.674978 2.835878 2.748014 2.854770 2.725330 2.628672 2.667276 2.688093 2.788853 2.663567 2.696287 2.640396 2.760514 2.806760 2.937628 2.856604 2.782247 2.839869 2.939201 2.848729 3.043241 2.941349 3.311404 2.823181 3.220313 3.089442 3.145287 3.923725 3.816763 57.408798 57.406828 57.413817 57.410661 57.412494 57.406492 57.404798 57.405245 57.402663 57.407724 57.411006 57.393199 57.397551 57.391253 57.393058 57.383846 57.376695 57.390608 57.400348 57.397156 57.385781 57.388584 57.390398 80.069175 80.071485 80.071943 1.051136677376D+03 PT8951.600S 2017-11-11T17:21:24.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.15953 0.83072 0.83856 0.78886 0.88943 0.88096 1.19841 0.07067 0.04553 0.38963 1.15915 0.83102 0.81605 0.75015 0.96877 0.96838 1.15285 0.09302 0.07808 0.40433 1.15976 0.83031 0.89039 0.73539 0.93747 1.16285 0.82694 -0.09447 0.29512 0.27254 1.17431 0.81388 0.75206 0.33977 0.84244 0.90507 0.83835 0.00754 -0.06343 0.20257 1.17419 0.81383 0.73729 0.41870 0.89889 0.90177 0.85162 -0.03343 -0.08612 0.22146 1.17421 0.81414 0.72154 0.64001 0.90166 0.87697 0.91898 0.13624 0.12351 0.19099 1.17428 0.81409 0.72720 0.66756 0.92120 0.79918 0.93217 0.15934 0.08061 0.19584 1.17436 0.81418 0.73121 0.63619 0.81430 0.89496 0.90897 0.04139 0.17343 0.18757 1.17427 0.81378 0.74767 0.45283 0.89524 0.92937 0.81750 -0.12733 -0.06759 0.20662 1.17430 0.81384 0.75679 0.33262 0.92258 0.84324 0.83491 -0.05510 -0.03449 0.19503 1.17437 0.81414 0.73332 0.62847 0.81976 0.90194 0.89814 0.03687 0.15493 0.17883 1.17433 0.81420 0.73324 0.66775 0.78406 0.94596 0.90112 0.07458 0.25716 0.12061 1.17429 0.81420 0.72613 0.60912 0.86349 0.89847 0.90196 0.03929 0.17123 0.17433 1.17432 0.81400 0.74936 0.54078 0.93721 0.92152 0.78211 0.19817 0.05982 0.25062 1.17423 0.81411 0.72117 0.70991 0.87737 0.93439 0.87795 0.10017 0.25250 0.12203 1.17429 0.81407 0.74665 0.51363 0.93310 0.91493 0.80678 0.18364 0.02740 0.26172 1.17428 0.81428 0.72347 0.60475 0.86351 0.89785 0.90109 0.05474 0.16532 0.15574 1.17436 0.81413 0.75147 0.51396 0.90760 0.93417 0.78629 0.00858 0.11949 0.24737 1.17436 0.81413 0.75171 0.52477 0.91193 0.92965 0.78339 0.01560 0.09478 0.23913 1.17435 0.81395 0.75508 0.37630 0.91093 0.92147 0.77427 -0.22678 -0.22590 0.19319 1.17423 0.81434 0.72656 0.67346 0.89208 0.91684 0.90983 0.16986 0.22069 0.20857 1.17438 0.81399 0.75589 0.52991 0.92564 0.94413 0.75394 0.00698 0.20990 0.23050 1.17439 0.81401 0.76116 0.55111 0.89191 0.93794 0.76660 0.24656 0.18592 0.22934 1.17435 0.81407 0.75390 0.50649 0.93433 0.92734 0.77285 0.12933 0.05112 0.23536 1.17443 0.81408 0.77105 0.34773 0.89663 0.90253 0.75670 -0.09095 0.06679 0.20140 1.17416 0.81429 0.72604 0.71150 0.88754 0.93921 0.92304 0.15481 0.25250 0.20327 0.50687 0.25385 0.51314 0.28383 0.51267 0.28994 0.51095 0.25950 0.51486 0.26953 0.51398 0.29332 0.51514 0.30291 0.51488 0.28629 0.51058 0.24800 0.51126 0.24128 0.51054 0.27767 0.51715 0.27410 0.52070 0.24161 0.50991 0.24431 0.51041 0.26135 0.52207 0.24406 0.51485 0.29186 0.51481 0.29146 0.52040 0.25731 0.51984 0.25860 0.51569 0.26586 0.51494 0.27195 0.51473 0.26971 0.51846 0.23436 0.51803 0.23280 0.51813 0.24000 0.50607 0.23811 0.50994 0.26157 0.50988 0.26097 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 N N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.092315 -0.221800 -0.016279 0.187454 0.101807 -0.498254 -0.471458 -0.376550 0.157639 0.216267 -0.340771 -0.473013 -0.372509 -0.427900 -0.583836 -0.376212 -0.355027 -0.257419 -0.239456 0.533160 -0.706462 -0.345267 -0.558938 -0.299136 0.159613 -0.786361 0.239285 0.203027 0.197395 0.229554 0.215608 0.192698 0.181951 0.198829 0.241422 0.247462 0.211786 0.208754 0.237687 0.245783 0.228240 0.233873 0.193292 0.193722 0.222290 0.221559 0.218450 0.213113 0.215565 0.247172 0.249172 0.241872 0.255819 0.228490 0.229155 0.00000 -9.93680 -9.92813 -9.92716 -9.92694 -9.92628 -9.92223 -9.91814 -9.91786 -9.91543 -9.91359 -9.90799 -9.89942 -9.89553 -9.89370 -9.89336 -9.89104 -9.89005 -9.88974 -9.88732 -9.88533 -9.87957 -0.89886 -0.86600 -0.83816 -0.76694 -0.75094 -0.73341 -0.71900 -0.71202 -0.69821 -0.68536 -0.66035 -0.65308 -0.64217 -0.62756 -0.60121 -0.57802 -0.57164 -0.57043 -0.53897 -0.53695 -0.52235 -0.51984 -0.51231 -0.48135 -0.46534 -0.45588 -0.45120 -0.44257 -0.42898 -0.41512 -0.41125 -0.41031 -0.40196 -0.39740 -0.39383 -0.38999 -0.38388 -0.37898 -0.37352 -0.37069 -0.36734 -0.36278 -0.36045 -0.35572 -0.34715 -0.34454 -0.33295 -0.33135 -0.32876 -0.32627 -0.32380 -0.32128 -0.31451 -0.30677 -0.30188 -0.29775 -0.28833 -0.28195 -0.27853 -0.27627 -0.27505 -0.25906 -0.23421 -0.22871 -0.20228 -0.18883 -0.16695 -0.15935 -0.06288 -0.05171 -0.03553 -0.00519 0.03280 0.06051 0.07030 0.07484 0.07910 0.08814 0.09082 0.09398 0.09462 0.10238 0.10505 0.10774 0.11453 0.11962 0.12435 0.12761 0.13221 0.13378 0.13588 0.13873 0.14071 0.14478 0.14775 0.15439 0.15691 0.15907 0.16179 0.16412 0.16696 0.17225 0.17723 0.17813 0.18098 0.18668 0.18894 0.19048 0.19207 0.19583 0.19786 0.20098 0.20740 0.21088 0.21651 0.22107 0.22822 0.23042 0.23975 0.24194 0.24292 0.25055 0.25337 0.25873 0.25986 0.26455 0.26910 0.27136 0.27897 0.28131 0.28383 0.29035 0.29227 0.29639 0.30177 0.30879 0.31200 0.31316 0.31965 0.32222 0.32799 0.33223 0.33566 0.33910 0.34669 0.35125 0.35481 0.35924 0.36536 0.36682 0.36749 0.37359 0.37547 0.37628 0.38241 0.39109 0.39552 0.40094 0.40170 0.40367 0.40823 0.40983 0.41364 0.41480 0.42091 0.42809 0.43169 0.43399 0.44030 0.44820 0.45123 0.45467 0.47365 0.48181 0.48746 0.49279 0.50125 0.51106 0.51773 0.51888 0.53210 0.53584 0.54734 0.56302 0.57922 0.58390 0.59598 0.59878 0.60905 0.61485 0.61734 0.62438 0.63418 0.64555 0.64847 0.65673 0.66753 0.67367 0.69070 0.70960 0.73181 0.74442 0.75078 0.76767 0.79490 0.80644 0.81392 0.85018 0.85344 0.85432 0.86540 0.88840 0.89739 0.90640 0.91537 0.92472 0.93536 0.94724 0.95401 0.96478 0.96564 0.97236 0.99386 0.99698 1.00247 1.00474 1.00945 1.01559 1.03125 1.05909 1.06332 1.06982 1.07881 1.08457 1.08987 1.09985 1.10853 1.11529 1.13387 1.14017 1.14418 1.14718 1.16510 1.17698 1.18176 1.18556 1.19110 1.20687 1.22201 1.23279 1.24374 1.25364 1.28222 1.29041 1.29910 1.30634 1.32400 1.35667 1.37582 1.41360 1.45184 1.47529 1.48787 1.49547 1.59708 1.61603 22.33478 22.36113 22.48685 22.49685 22.52600 22.55731 22.57485 22.58001 22.59165 22.60100 22.62281 22.63173 22.63795 22.64600 22.65406 22.67287 22.67480 22.69428 22.69644 22.70768 22.73688 22.78199 22.84117 31.53197 31.55838 31.56685 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 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0.50671 0.23884 0.50719 0.26645 0.50693 0.26485 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 N N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.081938 -0.219509 -0.025585 0.179751 0.105496 -0.485689 -0.471348 -0.373493 0.154478 0.224229 -0.333663 -0.467506 -0.376891 -0.424409 -0.573591 -0.370970 -0.350829 -0.253673 -0.240991 0.525584 -0.693930 -0.333366 -0.556613 -0.293190 0.155467 -0.771636 0.238340 0.202617 0.190698 0.235115 0.216397 0.189160 0.166404 0.203386 0.241952 0.246020 0.209062 0.203691 0.231250 0.243743 0.220968 0.226099 0.191602 0.193497 0.217945 0.217519 0.216020 0.209222 0.212396 0.241023 0.245303 0.235341 0.254457 0.226362 0.228224 0.00000 2.96038421e-01 -2.11894635e-02 7.50282277e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7525 -0.0539 0.1907 0.7781 -140.1819 -157.3233 -161.6952 15.9321 -8.8282 -0.2489 12.8849 -4.2565 -8.6284 15.9321 -8.8282 -0.2489 110.7040 51.8302 -8.4214 -21.0332 74.1501 -22.2870 14.3281 -4.8308 -0.8546 -0.9766 -16616.2477 -4013.0262 -384.9833 99.8942 -285.2138 -72.7294 -0.5204 14.5648 -27.0610 -3750.4841 -3101.7306 -819.1895 29.6592 -29.1473 -65.6436 0 -1056.6565219 6.868E-9 1.494E-5 9.5795756,-3.1645989,-6.4149767,11.8451488,-6.563581,-0.1850479 C01 [X(C23H29N3)] 0.2960384 -0.0211895 0.0750282 @ -0.000000707 0.000016817 0.000042378 0.000007152 -0.000003521 0.000031979 -0.000017179 0.000015645 0.000026460 -0.000036184 -0.000023845 -0.000003262 0.000015865 0.000026439 -0.000018417 0.000008571 0.000018185 0.000007958 0.000022405 -0.000061463 -0.000005810 -0.000036372 0.000021815 -0.000020950 -0.000022775 -0.000013341 0.000008715 0.000015995 -0.000005605 -0.000007946 0.000042165 -0.000001321 -0.000001401 -0.000000210 0.000001093 -0.000009285 -0.000007777 0.000008184 -0.000005965 0.000009884 0.000012463 -0.000005843 0.000036112 -0.000016430 -0.000027600 -0.000001545 0.000032994 0.000003041 -0.000016128 0.000000116 -0.000006935 -0.000009485 0.000000039 -0.000001158 0.000007525 -0.000016998 -0.000006737 0.000008964 0.000034154 0.000000831 0.000013503 -0.000005932 0.000009839 -0.000021132 -0.000008703 0.000018852 -0.000011955 -0.000025577 -0.000031808 0.000011046 -0.000012046 -0.000020474 0.000041032 0.000004521 0.000015538 -0.000044735 0.000033145 -0.000016858 0.000008777 -0.000001397 -0.000004725 -0.000004994 -0.000005644 0.000002328 -0.000000709 0.000022898 -0.000001693 -0.000011729 0.000008700 -0.000006971 0.000004615 -0.000010602 0.000002971 0.000005708 -0.000005441 0.000002320 -0.000008590 0.000000963 -0.000012662 -0.000003307 -0.000011081 0.000011183 0.000002991 0.000002015 -0.000006552 -0.000000813 -0.000003117 0.000002107 -0.000001470 0.000001242 0.000004215 0.000001985 0.000002931 -0.000006263 0.000002493 -0.000004780 -0.000004054 -0.000013380 0.000004496 0.000009539 -0.000010756 0.000012087 0.000015491 -0.000006104 -0.000008807 -0.000000971 0.000003621 -0.000002528 0.000002304 0.000002967 0.000003908 0.000000584 0.000001815 -0.000002165 -0.000005301 -0.000004051 0.000000495 -0.000003001 -0.000001024 0.000002627 -0.000005382 -0.000002115 -0.000007009 -0.000004999 -0.000005715 -0.000002455 0.000003227 -0.000000970 -0.000004925 -0.000004068 0.000006616 0.000003586 0.000010547 -0.000004329 -0.000002034 0.000001818 0.000014839 -0.000003822 -0.000002015 0.000008863 -0.000001535 0.000009473 0.000000728 -0.000019436 0.000015406 318.2661999999998 AuxInfo=1/0/N:21,26,17,13,18,19,14,16,24,22,15,6,11,8,12,23,7,25,20,9,5,10,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:55NNN2C3C3CCCC3C3CCCC3CC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s1s6;s5;s2s9;s1;s2;s11;s9;s12;s10;s13;s14;s16s18;s15;s17;s20;s3s20;s22;s3s24;s25;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s19;s21;s21;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000209868 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C23H29N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 318.2661999999998 0 1 AuxInfo=1/0/N:21,26,17,13,18,19,14,16,24,22,15,6,11,8,12,23,7,25,20,9,5,10,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:55NNN2C3C3CCCC3C3CCCC3CC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s1s6;s5;s2s9;s1;s2;s11;s9;s12;s10;s13;s14;s16s18;s15;s17;s20;s3s20;s22;s3s24;s25;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s19;s21;s21;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19290.inp" -scrdir="/scratch/" chk=000209868-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 000209868 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000155 0.000032 0.148185 0.023371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.867316e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2145.3303134859 318 740 318 94 94 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 55 55 55 1.00e+00 60 F C23H29N3 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 0 318.2661999999998 AuxInfo=1/0/N:21,26,17,13,18,19,14,16,24,22,15,6,11,8,12,23,7,25,20,9,5,10,4,3,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.2/rA:55NNN2C3C3CCCC3C3CCCC3CC3CC3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s1s5;s1s6;s5;s2s9;s1;s2;s11;s9;s12;s10;s13;s14;s16s18;s15;s17;s20;s3s20;s22;s3s24;s25;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s15;s15;s16;s17;s17;s18;s19;s21;s21;s21;s22;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3342488 0.0777865 0.0641502 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= 23005 NPrTT= 116073 LenC2= 17767 LenP2D= 53704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.02D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 290 290 290 290 291 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1056.21865517890 -1056.37967999918 -0.161024820278 -1056.58103160628 -0.201351607102 -1056.59365409928 -0.012622493003 -1056.65500604447 -0.061351945183 -1056.65628506705 -0.001279022584 -1056.65646301580 -0.000177948751 -1056.65650819238 -0.000045176575 -1056.65651258755 -0.000004395177 -1056.65649518606 0.000017401495 -1056.65650689011 -0.000011704048 -1056.65650520255 0.000001687559 -1056.65650715495 -0.000001952400 -1056.65650720244 -0.000000047490 -1056.65650720292 -0.000000000482 -1056.65650720300 -0.000000000079 -1056.65650720303 -0.000000000028 -1056.65650720 17 1.051136771671e+03 -6.743640147011e+03 2.490516554651e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326380 IEndB= 326380 NGot= 939524096 MDV= 939315799 LenX= 939315799 LenY= 939214234 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523224 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= 640000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 6.11D+02 1.15D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 1.74D+02 2.80D+00. 165 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 7.22D-01 7.31D-02. 165 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 1.79D-04 7.87D-04. 87 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 3.90D-08 1.87D-05. 8 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 5.26D-12 1.61D-07. 2 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 2.17D-15 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 757 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.942 8.815 307.687 -22.798 -0.089 155.872 555.447 20.187 597.847 -63.323 -4.293 272.246 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8919.400S 2017-11-11T17:58:46.000+01:00 -14.03880 -13.99770 -13.98550 -9.94892 -9.94858 -9.93680 -9.92812 -9.92716 -9.92694 -9.92628 -9.92223 -9.91815 -9.91786 -9.91543 -9.91359 -9.90799 -9.89941 -9.89553 -9.89370 -9.89336 -9.89104 -9.89005 -9.88974 -9.88732 -9.88533 -9.87957 -0.89886 -0.86600 -0.83816 -0.76694 -0.75094 -0.73341 -0.71900 -0.71202 -0.69821 -0.68536 -0.66035 -0.65308 -0.64217 -0.62756 -0.60120 -0.57802 -0.57164 -0.57043 -0.53896 -0.53695 -0.52234 -0.51984 -0.51231 -0.48135 -0.46534 -0.45588 -0.45120 -0.44257 -0.42898 -0.41512 -0.41125 -0.41031 -0.40196 -0.39740 -0.39383 -0.38999 -0.38388 -0.37898 -0.37352 -0.37069 -0.36734 -0.36278 -0.36045 -0.35572 -0.34715 -0.34454 -0.33295 -0.33135 -0.32876 -0.32626 -0.32380 -0.32128 -0.31451 -0.30677 -0.30188 -0.29775 -0.28833 -0.28195 -0.27853 -0.27627 -0.27505 -0.25906 -0.23420 -0.22871 -0.20228 -0.18883 -0.16695 -0.15935 -0.06288 -0.05171 -0.03553 -0.00518 0.03280 0.06052 0.07031 0.07484 0.07910 0.08814 0.09082 0.09398 0.09462 0.10238 0.10505 0.10774 0.11453 0.11962 0.12435 0.12761 0.13221 0.13379 0.13588 0.13873 0.14071 0.14478 0.14775 0.15439 0.15691 0.15907 0.16179 0.16412 0.16696 0.17225 0.17724 0.17814 0.18097 0.18668 0.18894 0.19048 0.19207 0.19583 0.19786 0.20098 0.20740 0.21088 0.21651 0.22107 0.22822 0.23042 0.23975 0.24195 0.24292 0.25056 0.25337 0.25874 0.25986 0.26455 0.26910 0.27136 0.27897 0.28131 0.28384 0.29035 0.29227 0.29640 0.30178 0.30879 0.31201 0.31316 0.31965 0.32222 0.32800 0.33224 0.33566 0.33910 0.34669 0.35124 0.35482 0.35924 0.36536 0.36682 0.36749 0.37359 0.37547 0.37627 0.38240 0.39108 0.39552 0.40094 0.40171 0.40367 0.40822 0.40982 0.41365 0.41480 0.42091 0.42808 0.43169 0.43398 0.44030 0.44820 0.45123 0.45467 0.47365 0.48181 0.48746 0.49280 0.50125 0.51106 0.51773 0.51888 0.53210 0.53585 0.54735 0.56302 0.57922 0.58390 0.59598 0.59879 0.60906 0.61485 0.61732 0.62438 0.63418 0.64556 0.64847 0.65672 0.66753 0.67367 0.69070 0.70960 0.73182 0.74443 0.75079 0.76767 0.79490 0.80646 0.81393 0.85018 0.85344 0.85433 0.86540 0.88840 0.89739 0.90641 0.91537 0.92473 0.93536 0.94724 0.95401 0.96478 0.96564 0.97236 0.99386 0.99698 1.00247 1.00474 1.00945 1.01559 1.03125 1.05910 1.06333 1.06982 1.07881 1.08457 1.08987 1.09985 1.10853 1.11530 1.13387 1.14017 1.14418 1.14718 1.16510 1.17698 1.18175 1.18557 1.19110 1.20687 1.22202 1.23279 1.24375 1.25364 1.28221 1.29041 1.29909 1.30634 1.32400 1.35667 1.37583 1.41361 1.45185 1.47529 1.48786 1.49546 1.59707 1.61603 22.33479 22.36113 22.48685 22.49685 22.52600 22.55732 22.57485 22.58001 22.59166 22.60100 22.62281 22.63173 22.63795 22.64600 22.65406 22.67287 22.67479 22.69428 22.69644 22.70769 22.73688 22.78199 22.84117 31.53198 31.55838 31.56685 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 N N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.081939 -0.219528 -0.025582 0.179770 0.105500 -0.485675 -0.471298 -0.373597 0.154633 0.224065 -0.333656 -0.467437 -0.376881 -0.424424 -0.573605 -0.370914 -0.350848 -0.253699 -0.240977 0.525623 -0.693935 -0.333400 -0.556601 -0.293184 0.155428 -0.771626 0.238322 0.202613 0.190687 0.235126 0.216407 0.189167 0.166413 0.203383 0.241942 0.245996 0.209057 0.203691 0.231258 0.243740 0.220965 0.226078 0.191607 0.193505 0.217956 0.217510 0.216022 0.209225 0.212400 0.241029 0.245293 0.235347 0.254457 0.226364 0.228225 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 N N N C C C C C C C C C C C C C C C C C C C C C C C -0.081939 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