Gaussian 09 GINC-KIMIK2031 CBGUSER 000298053 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 436.63589999999965 0 1 AuxInfo=1/0/N:16,19,17,20,18,21,22,25,23,26,24,27,10,11,12,7,8,9,13,14,15,28,29,30,1,2,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:54ClClClNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s4;s5;s6;s10;s11;s12;s13;s14;s15;s13;s14;s15;s16;s17;s18;s19;s20;s21;s1s22s25;s2s23s26;s3s24s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10213.inp" -scrdir="/scratch/" chk=000298053.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 000298053 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 35 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 7 8 10 7 9 11 8 9 12 31 32 33 34 35 36 13 37 38 14 39 40 15 41 42 16 19 17 20 18 21 22 43 23 44 24 45 25 46 26 47 27 48 28 49 29 50 30 51 28 52 29 53 30 54 1.7275 1.7273 1.7273 1.4989 1.4995 1.5006 1.4994 1.5001 1.501 1.4999 1.5004 1.5012 1.117 1.1219 1.1208 1.1174 1.1178 1.1199 1.5107 1.1182 1.113 1.5108 1.113 1.1177 1.5107 1.1179 1.113 1.405 1.4028 1.4028 1.4049 1.4051 1.4028 1.3957 1.095 1.398 1.0886 1.3956 1.0954 1.3981 1.0886 1.3957 1.0951 1.3981 1.0887 1.3974 1.0897 1.3957 1.0892 1.3974 1.09 1.3957 1.0892 1.3974 1.0898 1.3957 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 7 9 8 8 9 4 4 4 5 5 31 4 4 4 6 6 33 5 5 5 6 6 35 4 4 4 13 13 37 5 5 5 14 14 39 6 6 6 15 15 41 10 10 16 11 11 17 12 12 18 13 13 22 14 14 23 15 15 24 13 13 25 14 14 26 15 15 27 16 16 28 17 17 29 18 18 30 19 19 28 20 20 29 21 21 30 1 1 22 2 2 23 3 3 24 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 8 10 10 9 11 11 9 12 12 5 31 32 31 32 32 6 33 34 33 34 34 6 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 19 19 17 20 20 18 21 21 22 43 43 23 44 44 24 45 45 25 46 46 26 47 47 27 48 48 28 49 49 29 50 50 30 51 51 28 52 52 29 53 53 30 54 54 22 25 25 23 26 26 24 27 27 112.0387 110.7093 109.9778 112.2405 110.6175 109.89 112.3314 110.5365 109.8667 109.3813 112.6277 106.9317 112.5831 106.8396 108.1471 109.4805 106.9615 112.711 106.6127 112.4234 108.3136 109.6688 112.5399 106.6804 112.4931 106.6198 108.4903 110.5408 107.8461 113.1218 107.8078 110.8612 106.3931 110.5128 113.1076 107.9406 110.826 107.7667 106.422 110.4913 107.8544 113.158 107.8095 110.8678 106.3907 120.3539 119.6806 119.941 119.6462 120.3821 119.9466 120.3274 119.7081 119.9425 120.31 119.3448 120.3396 120.2753 120.4497 119.275 120.308 119.3596 120.3265 120.2789 120.4415 119.2795 120.3044 119.3674 120.3223 120.2763 120.4456 119.278 118.6898 120.681 120.6292 118.7013 120.6547 120.6439 118.6944 120.6569 120.6487 118.6964 120.6543 120.6493 118.6969 120.6756 120.6275 118.702 120.646 120.652 118.9817 118.9351 122.0832 118.9366 118.9888 122.0746 118.9856 118.938 122.0764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 9 9 9 11 11 11 7 7 7 11 11 11 7 7 7 9 9 9 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 4 4 37 37 38 38 5 5 39 39 40 40 6 6 41 41 42 42 10 10 19 19 10 10 16 16 11 11 20 20 11 11 17 17 12 12 21 21 12 12 18 18 13 13 43 43 14 14 44 44 15 15 45 45 13 13 46 46 14 14 47 47 15 15 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 52 52 20 20 53 53 21 21 54 54 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 28 28 28 28 29 29 29 29 30 30 30 30 5 31 32 5 31 32 6 33 34 6 33 34 13 37 38 13 37 38 4 31 32 4 31 32 6 35 36 6 35 36 14 39 40 14 39 40 4 33 34 4 33 34 5 35 36 5 35 36 15 41 42 15 41 42 16 19 16 19 16 19 17 20 17 20 17 20 18 21 18 21 18 21 22 43 22 43 25 46 25 46 23 44 23 44 26 47 26 47 24 45 24 45 27 48 27 48 28 49 28 49 29 50 29 50 30 51 30 51 28 52 28 52 29 53 29 53 30 54 30 54 1 25 1 25 2 26 2 26 3 27 3 27 1 22 1 22 2 23 2 23 3 24 3 24 -57.1206 68.8718 -172.468 179.7118 -54.2958 64.3644 56.896 172.043 -69.025 -179.5246 -64.3777 54.5543 -68.2272 174.1447 56.7667 167.4211 49.7929 -67.585 56.6729 -69.345 172.0793 179.8041 53.7862 -64.7895 -56.0056 70.0256 -171.1049 -179.5449 -53.5137 65.3558 68.4301 -56.4845 -173.9511 -167.0865 67.9989 -49.4678 -56.2041 -171.5741 69.8815 -179.3107 65.3194 -53.2251 55.7676 -70.2903 170.9054 179.2494 53.1915 -65.6128 -67.7774 174.6152 57.2137 167.6962 50.0888 -67.3127 -41.3 140.5027 76.3517 -101.8456 -167.5677 14.235 -140.8426 40.9787 -14.6405 167.1809 101.4318 -76.7468 -41.5715 140.1368 76.0636 -102.2281 -167.8542 13.8541 -178.1561 2.695 0.0365 -179.1124 177.967 -1.9225 -0.2379 179.8727 -177.9177 2.0013 0.2689 -179.8121 178.1099 -2.7761 -0.0633 179.0508 -178.3408 2.5413 -0.0531 -179.171 178.1461 -1.696 -0.1523 -179.9944 0.2099 -179.7645 179.3503 -0.6242 -0.1906 179.9022 179.8894 -0.0178 0.2127 -179.8099 179.322 -0.7006 0.1853 -179.8869 -179.924 0.0038 -0.2128 179.7295 -179.3184 0.6239 0.1903 -179.8165 -179.9659 0.0274 179.7474 -0.2657 -0.2782 179.7087 179.9185 -0.0938 -0.1743 179.8134 179.8831 -0.175 -0.0942 179.8476 -179.9446 0.0685 0.1276 -179.8593 -179.7171 0.2952 0.3406 -179.6471 179.9158 -0.0261 -0.0775 179.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 324 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 54 54 54 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= 28920 NPrTT= 143544 LenC2= 22306 LenP2D= 65976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 7.00D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00387 0.00471 0.00599 0.00695 0.00714 0.00747 0.00807 0.00955 0.01475 0.01498 0.01512 0.01585 0.01679 0.01909 0.02051 0.02058 0.02069 0.02081 0.02082 0.02086 0.02088 0.02109 0.02111 0.02119 0.02122 0.02125 0.02129 0.02130 0.02131 0.02133 0.02134 0.02134 0.02136 0.02136 0.02141 0.02142 0.02159 0.02182 0.04035 0.04070 0.04694 0.04797 0.04951 0.05918 0.06340 0.06364 0.06463 0.06642 0.06679 0.06927 0.08447 0.09374 0.09522 0.09603 0.09610 0.09974 0.09993 0.10074 0.10139 0.13290 0.13333 0.13400 0.14752 0.15018 0.15795 0.15975 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16025 0.16051 0.16161 0.17823 0.18244 0.18475 0.21032 0.21984 0.22001 0.22016 0.22054 0.22692 0.22978 0.22994 0.23060 0.23994 0.24032 0.24265 0.24668 0.24978 0.25001 0.25005 0.25021 0.25369 0.27224 0.29490 0.30075 0.30158 0.31198 0.31280 0.31387 0.31465 0.31600 0.31612 0.31759 0.31786 0.31798 0.31833 0.31854 0.32057 0.32235 0.32283 0.32300 0.32323 0.32545 0.32717 0.32765 0.32791 0.32863 0.33041 0.34151 0.34221 0.34237 0.34765 0.34822 0.34848 0.34872 0.34899 0.34913 0.34939 0.34965 0.34975 0.35033 0.41712 0.41735 0.41759 0.41779 0.41788 0.41949 0.44785 0.45229 0.45286 0.45656 0.45660 0.45901 0.46087 0.46097 0.46192 0.46281 0.46397 0.50144 RFO step: Lambda=-3.78345091D-08. 1 2 0.00132534 0.00000058 0.00000028 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 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 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 3.45196 3.45147 3.45235 2.78787 2.78339 2.79339 2.79131 2.78841 2.79427 2.79448 2.79064 2.79454 2.14873 2.08209 2.08440 2.14868 2.14911 2.08764 2.88506 2.09550 2.11688 2.88474 2.11717 2.09584 2.88469 2.09570 2.11765 2.67800 2.67547 2.67563 2.67807 2.67841 2.67580 2.66834 2.07003 2.67171 2.07314 2.66852 2.06985 2.67150 2.07302 2.66807 2.06993 2.67166 2.07304 2.66186 2.06748 2.65985 2.06705 2.66219 2.06730 2.65970 2.06691 2.66182 2.06739 2.65990 2.06694 1.93465 1.97269 1.97314 1.93401 1.96723 1.96559 1.93307 1.96307 1.96290 1.92172 1.92453 1.90614 1.92212 1.90473 1.88403 1.92111 1.90676 1.93585 1.89980 1.91576 1.88382 1.92338 1.92837 1.90092 1.92647 1.89978 1.88408 1.96994 1.86576 1.96437 1.89984 1.90449 1.85453 1.96867 1.96426 1.86637 1.90505 1.90036 1.85429 1.96771 1.86665 1.96450 1.90046 1.90506 1.85471 2.10587 2.10084 2.07555 2.10237 2.10454 2.07545 2.10457 2.10216 2.07566 2.10970 2.06726 2.10617 2.11291 2.09267 2.07760 2.10956 2.06700 2.10655 2.11279 2.09254 2.07785 2.10962 2.06762 2.10586 2.11275 2.09277 2.07767 2.07266 2.10983 2.10069 2.06909 2.11106 2.10302 2.07267 2.10910 2.10142 2.06923 2.11131 2.10263 2.07297 2.10985 2.10036 2.06920 2.11117 2.10280 2.07957 2.07722 2.12638 2.07783 2.07907 2.12626 2.07923 2.07745 2.12649 -1.00668 1.11782 -3.09785 3.04062 -1.11807 0.94945 1.00712 3.09225 -1.11647 -3.04042 -0.95529 1.11918 -1.24667 2.94825 0.91856 2.82082 0.73255 -1.29713 1.00183 -1.12410 3.09386 -3.06060 1.09666 -0.96858 -0.99997 1.13367 -3.08285 3.06156 -1.08799 0.97868 1.25023 -0.91468 -2.94440 -2.82904 1.28924 -0.74048 -1.00331 -3.09267 1.13220 3.06677 0.97741 -1.08091 1.00021 -1.13455 3.08378 -3.06977 1.07866 -0.98620 -1.24631 2.94858 0.91805 2.83984 0.75154 -1.27899 -0.58123 2.60700 1.48727 -1.60769 -2.77903 0.40920 -2.59868 0.58695 -0.40152 2.78411 1.61569 -1.48187 -0.57975 2.60525 1.48890 -1.60928 -2.77653 0.40847 -3.08953 0.06353 0.00609 -3.12403 3.08437 -0.05688 -0.01139 3.13055 -3.08722 0.05560 0.01106 -3.12930 3.09257 -0.06215 -0.00565 3.12281 -3.09371 0.06079 0.00512 -3.12356 3.08869 -0.05343 -0.01021 3.13086 0.00351 -3.13900 3.13338 -0.00913 -0.00666 -3.14152 3.13371 -0.00115 0.00337 -3.13947 3.13176 -0.01108 0.00687 -3.14088 -3.13506 0.00037 -0.00394 3.13830 -3.13211 0.01013 0.00660 -3.14121 -3.13447 0.00090 3.13963 -0.00825 -0.00105 3.13426 -3.13895 -0.00331 -0.00406 3.13157 3.14013 -0.00715 -0.00023 3.13569 3.13844 0.00312 0.00298 -3.13234 -3.13900 0.00855 0.00195 -3.13369 3.13814 0.00222 0.00274 -3.13318 0.00003 0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 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-0.00005 0.00002 0.00003 -0.00006 0.00001 0.00005 -0.00005 0.00002 0.00003 -0.00001 -0.00007 0.00008 -0.00004 -0.00005 0.00009 -0.00003 -0.00005 0.00008 -0.00020 -0.00019 -0.00016 -0.00005 -0.00005 -0.00001 0.00004 0.00011 0.00004 -0.00004 0.00003 -0.00004 -0.00095 -0.00091 -0.00084 -0.00076 -0.00072 -0.00065 0.00034 0.00033 0.00032 0.00027 0.00025 0.00024 -0.00026 -0.00033 -0.00035 -0.00018 -0.00025 -0.00026 -0.00007 -0.00009 -0.00010 -0.00024 -0.00026 -0.00026 -0.00003 -0.00007 -0.00010 -0.00025 -0.00029 -0.00032 0.00011 0.00022 0.00017 0.00029 0.00040 0.00035 0.00104 0.00098 0.00099 0.00092 0.00086 0.00087 0.00000 0.00000 -0.00011 -0.00011 -0.00008 -0.00008 0.00109 0.00092 0.00109 0.00092 0.00124 0.00108 0.00015 -0.00003 0.00014 -0.00003 0.00018 0.00001 -0.00008 -0.00008 -0.00008 -0.00009 0.00006 0.00005 0.00006 0.00004 -0.00010 -0.00010 0.00006 0.00006 0.00012 -0.00005 -0.00005 -0.00021 -0.00014 -0.00003 0.00004 0.00014 0.00011 0.00012 -0.00006 -0.00005 0.00005 0.00001 0.00005 0.00001 -0.00003 0.00004 -0.00003 0.00005 0.00000 0.00000 -0.00011 -0.00011 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00006 0.00017 0.00023 0.00004 -0.00003 0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00005 -0.00002 -0.00001 -0.00010 -0.00009 0.00002 -0.00002 0.00003 -0.00002 0.00000 -0.00004 0.00001 -0.00003 0.00003 0.00003 -0.00002 -0.00003 -0.00005 0.00000 0.00002 0.00006 3.45212 3.45163 3.45249 2.78788 2.78339 2.79346 2.79128 2.78839 2.79432 2.79444 2.79061 2.79455 2.14878 2.08208 2.08440 2.14873 2.14913 2.08763 2.88501 2.09549 2.11688 2.88465 2.11713 2.09582 2.88466 2.09569 2.11762 2.67800 2.67546 2.67559 2.67811 2.67842 2.67579 2.66835 2.07003 2.67172 2.07313 2.66854 2.06984 2.67150 2.07302 2.66807 2.06992 2.67166 2.07303 2.66182 2.06746 2.65980 2.06703 2.66215 2.06729 2.65967 2.06690 2.66181 2.06738 2.65986 2.06693 1.93451 1.97276 1.97307 1.93388 1.96724 1.96561 1.93303 1.96314 1.96305 1.92168 1.92456 1.90615 1.92213 1.90471 1.88405 1.92115 1.90675 1.93576 1.89984 1.91578 1.88381 1.92332 1.92832 1.90096 1.92648 1.89986 1.88407 1.97000 1.86564 1.96436 1.89984 1.90454 1.85453 1.96856 1.96429 1.86624 1.90511 1.90046 1.85435 1.96765 1.86663 1.96451 1.90055 1.90506 1.85470 2.10592 2.10081 2.07553 2.10243 2.10448 2.07546 2.10458 2.10216 2.07566 2.10971 2.06728 2.10614 2.11292 2.09267 2.07760 2.10956 2.06701 2.10653 2.11281 2.09253 2.07784 2.10963 2.06763 2.10585 2.11276 2.09275 2.07767 2.07261 2.10984 2.10074 2.06904 2.11107 2.10306 2.07261 2.10911 2.10146 2.06918 2.11133 2.10266 2.07291 2.10986 2.10041 2.06914 2.11119 2.10283 2.07955 2.07715 2.12646 2.07780 2.07903 2.12635 2.07920 2.07740 2.12657 -1.00688 1.11763 -3.09801 3.04056 -1.11812 0.94944 1.00716 3.09236 -1.11643 -3.04046 -0.95526 1.11914 -1.24762 2.94734 0.91773 2.82006 0.73183 -1.29778 1.00217 -1.12377 3.09417 -3.06033 1.09691 -0.96833 -1.00023 1.13334 -3.08319 3.06138 -1.08823 0.97842 1.25015 -0.91477 -2.94450 -2.82928 1.28898 -0.74074 -1.00334 -3.09274 1.13210 3.06652 0.97712 -1.08123 1.00033 -1.13433 3.08396 -3.06948 1.07905 -0.98585 -1.24527 2.94955 0.91904 2.84075 0.75239 -1.27812 -0.58123 2.60700 1.48716 -1.60779 -2.77911 0.40913 -2.59759 0.58787 -0.40043 2.78504 1.61693 -1.48079 -0.57961 2.60522 1.48904 -1.60932 -2.77634 0.40848 -3.08961 0.06345 0.00601 -3.12412 3.08443 -0.05684 -0.01133 3.13059 -3.08732 0.05550 0.01112 -3.12925 3.09269 -0.06220 -0.00570 3.12260 -3.09385 0.06076 0.00516 -3.12342 3.08880 -0.05330 -0.01027 3.13081 0.00356 -3.13899 3.13343 -0.00912 -0.00669 -3.14147 3.13368 -0.00110 0.00337 -3.13947 3.13165 -0.01119 0.00687 -3.14090 -3.13505 0.00037 -0.00393 3.13836 -3.13194 0.01035 0.00665 -3.14124 -3.13444 0.00086 3.13961 -0.00823 -0.00104 3.13431 -3.13897 -0.00333 -0.00416 3.13149 3.14015 -0.00716 -0.00020 3.13567 3.13844 0.00308 0.00299 -3.13237 -3.13897 0.00857 0.00193 -3.13372 3.13810 0.00222 0.00277 -3.13311 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.006786 0.001325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.469402e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 7 8 10 7 9 11 8 9 12 31 32 33 34 35 36 13 37 38 14 39 40 15 41 42 16 19 17 20 18 21 22 43 23 44 24 45 25 46 26 47 27 48 28 49 29 50 30 51 28 52 29 53 30 54 1.8267 1.8264 1.8269 1.4753 1.4729 1.4782 1.4771 1.4756 1.4787 1.4788 1.4767 1.4788 1.1371 1.1018 1.103 1.137 1.1373 1.1047 1.5267 1.1089 1.1202 1.5265 1.1204 1.1091 1.5265 1.109 1.1206 1.4171 1.4158 1.4159 1.4172 1.4174 1.416 1.412 1.0954 1.4138 1.0971 1.4121 1.0953 1.4137 1.097 1.4119 1.0954 1.4138 1.097 1.4086 1.0941 1.4075 1.0938 1.4088 1.094 1.4075 1.0938 1.4086 1.094 1.4076 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 7 7 9 8 8 9 4 4 4 5 5 31 4 4 4 6 6 33 5 5 5 6 6 35 4 4 4 13 13 37 5 5 5 14 14 39 6 6 6 15 15 41 10 10 16 11 11 17 12 12 18 13 13 22 14 14 23 15 15 24 13 13 25 14 14 26 15 15 27 16 16 28 17 17 29 18 18 30 19 19 28 20 20 29 21 21 30 1 1 22 2 2 23 3 3 24 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 8 10 10 9 11 11 9 12 12 5 31 32 31 32 32 6 33 34 33 34 34 6 35 36 35 36 36 13 37 38 37 38 38 14 39 40 39 40 40 15 41 42 41 42 42 16 19 19 17 20 20 18 21 21 22 43 43 23 44 44 24 45 45 25 46 46 26 47 47 27 48 48 28 49 49 29 50 50 30 51 51 28 52 52 29 53 53 30 54 54 22 25 25 23 26 26 24 27 27 110.8472 113.0267 113.0523 110.8108 112.7141 112.6198 110.7565 112.4759 112.4658 110.1062 110.2674 109.2139 110.1295 109.133 107.9471 110.0716 109.2491 110.9161 108.8504 109.7648 107.9352 110.2017 110.4876 108.9146 110.3789 108.8492 107.9496 112.8694 106.9 112.5499 108.8526 109.1192 106.2565 112.7963 112.544 106.9349 109.1514 108.8827 106.2431 112.7415 106.9513 112.5576 108.8881 109.1519 106.2669 120.6577 120.3694 118.9201 120.4569 120.5813 118.9147 120.583 120.4447 118.9265 120.8767 118.4454 120.6746 121.0606 119.9014 119.0379 120.8688 118.4306 120.6964 121.0541 119.894 119.0519 120.8725 118.466 120.6571 121.0517 119.9067 119.0416 118.7546 120.8846 120.3608 118.5503 120.9546 120.4939 118.755 120.8423 120.4026 118.558 120.9691 120.4719 118.7724 120.8855 120.342 118.5563 120.9612 120.4815 119.1506 119.0157 121.8328 119.0512 119.1222 121.8258 119.1312 119.0292 121.8388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 10 10 10 7 7 7 10 10 10 7 7 7 8 8 8 9 9 9 11 11 11 7 7 7 11 11 11 7 7 7 9 9 9 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 4 4 37 37 38 38 5 5 39 39 40 40 6 6 41 41 42 42 10 10 19 19 10 10 16 16 11 11 20 20 11 11 17 17 12 12 21 21 12 12 18 18 13 13 43 43 14 14 44 44 15 15 45 45 13 13 46 46 14 14 47 47 15 15 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 52 52 20 20 53 53 21 21 54 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 28 28 28 28 29 29 29 29 30 30 30 5 31 32 5 31 32 6 33 34 6 33 34 13 37 38 13 37 38 4 31 32 4 31 32 6 35 36 6 35 36 14 39 40 14 39 40 4 33 34 4 33 34 5 35 36 5 35 36 15 41 42 15 41 42 16 19 16 19 16 19 17 20 17 20 17 20 18 21 18 21 18 21 22 43 22 43 25 46 25 46 23 44 23 44 26 47 26 47 24 45 24 45 27 48 27 48 28 49 28 49 29 50 29 50 30 51 30 51 28 52 28 52 29 53 29 53 30 54 30 54 1 25 1 25 2 26 2 26 3 27 3 27 1 22 1 22 2 23 2 23 3 24 3 -57.6786 64.0463 -177.4937 174.2144 -64.0606 54.3994 57.7039 177.1729 -63.969 -174.203 -54.7341 64.1241 -71.4292 168.9221 52.6298 161.6209 41.9723 -74.3201 57.4008 -64.4061 177.2649 -175.3594 62.8337 -55.4953 -57.2939 64.9545 -176.6341 175.4145 -62.337 56.0744 71.6327 -52.4074 -168.7016 -162.0921 73.8679 -42.4264 -57.4855 -177.1969 64.87 175.7128 56.0014 -61.9317 57.3079 -65.0047 176.6878 -175.8848 61.8025 -56.505 -71.4081 168.941 52.6003 162.7107 43.0598 -73.2809 -33.3022 149.3702 85.2141 -92.1136 -159.2267 23.4457 -148.8933 33.63 -23.0053 159.5179 92.5719 -84.9048 -33.2174 149.2698 85.3077 -92.2051 -159.0834 23.4038 -177.0169 3.6403 0.349 -178.9939 176.7212 -3.2592 -0.6524 179.3671 -176.8849 3.1859 0.6335 -179.2958 177.1914 -3.5609 -0.3238 178.9239 -177.2567 3.4831 0.2934 -178.9668 176.9687 -3.0611 -0.5849 179.3853 0.2013 -179.8513 179.5295 -0.5231 -0.3816 -179.9957 179.5482 -0.0658 0.1931 -179.8783 179.4365 -0.6349 0.3937 -179.9594 -179.6257 0.0212 -0.2256 179.8114 -179.4569 0.5801 0.3784 -179.9783 -179.592 0.0513 179.8873 -0.4724 -0.0604 179.5799 -179.8487 -0.1899 -0.2328 179.426 179.9159 -0.4095 -0.013 179.6616 179.8194 0.1787 0.1706 -179.4701 -179.8517 0.4898 0.1116 -179.547 179.8022 0.1274 0.1572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436.63589999999965 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-0.04452 0.68136 0.06771 0.79572 -0.04681 -0.13501 2.22873 0.83716 -0.21604 1.75961 0.81084 -0.16810 0.74099 0.28792 0.25963 0.04905 -0.76600 -0.48124 0.01294 -0.13149 -0.12896 0.19445 0.11987 -0.01230 -0.26464 0.07830 0.20124 -0.01124 0.81785 -0.08460 -0.49772 0.83477 0.09612 -0.08771 -0.20827 0.10391 -0.05738 -0.12753 -0.35361 -0.29545 -0.07289 0.31914 0.40088 -0.43338 -0.19529 -0.41954 -0.09079 0.34839 0.02695 -1.24878 -0.43340 -0.56754 0.68678 0.82928 -0.20325 -1.04098 -0.56197 -1.05629 -0.18843 -0.30086 -0.90095 -0.00352 0.16127 -0.73514 -0.53918 0.09513 0.38739 0.27032 0.30091 -1.02553 -0.15249 1.44015 -1.29800 0.46522 -1.19701 0.74153 -1.19187 0.02725 0.34385 0.38609 -0.49988 -2.23156 -0.55839 -1.00414 0.25569 -1.12518 -0.45134 -1.82955 0.07949 0.24983 0.06428 -0.24955 -0.00221 0.00031 0.00027 -0.08992 -0.03714 -0.00159 0.00089 -0.00152 -0.00082 -0.18873 -0.15255 -0.01935 -0.03852 0.04239 0.03369 0.03413 -0.07404 -0.00658 -0.02435 -0.12091 -0.06003 -0.01325 0.05884 -0.02688 -0.02903 -0.01189 -0.00030 -0.01532 -0.00689 -0.00512 0.01438 0.00093 -0.00310 0.07379 -0.02905 -0.00740 -0.00437 -0.00022 -0.00903 -0.03368 -0.03683 -0.00439 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -2.0354 -2.6315 -4.7358 5.7875 -228.5343 -199.1158 -183.2878 2.4691 0.5194 1.4858 -24.8883 4.5302 20.3582 2.4691 0.5194 1.4858 -58.8547 -117.0486 -94.5073 -44.1712 -66.1325 -169.8684 -16.9457 -14.8599 -77.0211 3.4637 -23437.9203 -6415.6371 -1749.0377 335.5224 34.4288 124.0023 -252.1108 -201.2463 -194.8137 -4898.6398 -3849.6298 -1301.6926 -29.7415 -201.5625 77.6874 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 436.63589999999965 AuxInfo=1/0/N:16,19,17,20,18,21,22,25,23,26,24,27,10,11,12,7,8,9,13,14,15,28,29,30,1,2,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:54ClClClNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s4;s5;s6;s10;s11;s12;s13;s14;s15;s13;s14;s15;s16;s17;s18;s19;s20;s21;s1s22s25;s2s23s26;s3s24s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1512981 0.0540018 0.0452750 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= 325 325 326 328 328 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 28920 NPrTT= 143544 LenC2= 22189 LenP2D= 65550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 7.57D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 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= 326 326 326 326 327 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -2471.12106331976 -2471.22759968080 -0.106536361040 -2471.51211141076 -0.284511729955 -2471.51159985955 0.000511551209 -2471.57906066241 -0.067460802863 -2471.57985717798 -0.000796515571 -2471.57993014242 -0.000072964437 -2471.57995022467 -0.000020082252 -2471.58025464487 -0.000304420197 -2471.58026735093 -0.000012706060 -2471.58026205545 0.000005295483 -2471.58026892670 -0.000006871257 -2471.58026909573 -0.000000169029 -2471.58026909657 -0.000000000840 -2471.58026909672 -0.000000000147 -2471.58026909681 -0.000000000088 -2471.58026910 16 2.463086543247e+03 -1.208566278495e+04 4.016249227218e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 438274 IEndB= 438274 NGot= 939524096 MDV= 939241219 LenX= 939241219 LenY= 939102394 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -8.00783308e-01 -1.03529426e+00 -1.86322397e+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 17 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037173501 0.019462512 0.018745509 0.040666606 0.008414559 0.019672973 -0.033024514 0.025694472 0.019355419 -0.005936555 -0.002369158 -0.016146413 -0.004816625 -0.005082994 -0.015779877 0.001286926 -0.006370538 -0.015612308 0.000167634 0.002626079 0.024872620 0.003527039 0.001260830 0.024572260 0.001962388 0.008023592 0.023400865 -0.008939312 -0.002995105 0.011037216 -0.009455001 0.000104845 0.010701888 0.008628373 -0.004663949 0.010885457 -0.006261046 -0.002703683 -0.008630273 -0.006273691 -0.003032031 -0.008555645 0.004556321 -0.005607494 -0.008571277 -0.007101527 -0.004519641 0.005589173 0.000046198 -0.000993442 -0.002474274 0.008270099 -0.003303283 0.005295421 -0.000416178 0.000383124 -0.002674538 -0.008665356 0.000674691 0.005123791 -0.000509878 -0.000987598 -0.002665551 -0.001137841 -0.001779534 0.005977589 0.004687762 -0.002052075 -0.005256544 0.002792913 0.000759027 0.005956921 0.003006354 0.003381231 -0.005826940 -0.002248542 0.001932776 0.005655642 -0.005183099 0.000231436 -0.005414036 -0.017227603 -0.008872209 -0.008946366 -0.018725057 -0.004121144 -0.009393560 0.015152984 -0.011981908 -0.009210613 -0.002561869 -0.001547513 -0.007840788 -0.008791408 -0.003433313 -0.007310319 0.005630906 -0.005486373 -0.006705054 0.001053597 -0.002705775 -0.007545859 0.000182132 0.001016419 -0.007660844 0.001090713 0.004882967 -0.006924224 0.001213040 -0.006324003 -0.001196383 0.001398689 -0.001191132 -0.002568780 0.000564016 0.001229038 -0.002793270 -0.002698400 0.005261713 -0.002179074 0.004568280 0.003704320 -0.002211544 0.000034934 0.001497244 -0.002885002 -0.000411819 -0.000717080 -0.001381005 -0.001022328 -0.001407839 -0.004931439 0.000462662 -0.000141706 -0.001561174 -0.001376425 -0.000302630 -0.005026845 -0.000634679 0.000077891 -0.001501547 0.000386129 -0.001688754 -0.004838309 0.001226740 0.000363413 0.002874151 0.003427738 -0.000023167 -0.000918079 -0.000604589 0.001236442 0.002669168 0.002877428 0.001777586 -0.001057299 0.001042834 0.000885884 0.002772986 -0.003061594 0.001522982 -0.000963997 0.040666606 0.008926943 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2471.60386985269 -2471.60388581633 -0.000015963637 -2471.60388575639 0.000000059940 -2471.60388589095 -0.000000134560 -2471.60388589720 -0.000000006251 -2471.60388589920 -0.000000002003 -2471.60388589922 -0.000000000021 -2471.60388589929 -0.000000000064 -2471.60388590 8 2.462136276568e+03 -1.201605256038e+04 3.981747898047e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 438274 IEndB= 438274 NGot= 939524096 MDV= 939241219 LenX= 939241219 LenY= 939102394 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.702822 -100.699731 -100.699039 -14.008564 -14.007442 -14.006356 -9.970030 -9.967015 -9.966231 -9.962242 -9.958298 -9.954708 -9.944307 -9.942779 -9.941530 -9.927899 -9.925249 -9.925233 -9.924236 -9.923264 -9.922532 -9.922316 -9.921464 -9.920403 -9.919777 -9.919721 -9.918829 -9.915699 -9.913190 -9.912409 -9.181844 -9.178757 -9.178064 -7.007551 -7.004468 -7.003776 -6.993911 -6.993573 -6.990816 -6.990486 -6.990122 -6.989795 -0.907328 -0.841148 -0.839946 -0.811067 -0.808063 -0.807135 -0.766136 -0.762001 -0.761135 -0.703408 -0.693081 -0.692928 -0.691308 -0.689467 -0.688874 -0.647063 -0.640652 -0.633376 -0.588856 -0.586706 -0.567442 -0.565081 -0.562906 -0.537763 -0.529109 -0.527877 -0.508768 -0.478604 -0.475070 -0.463199 -0.461097 -0.449949 -0.441782 -0.438739 -0.428561 -0.421495 -0.417432 -0.415304 -0.414669 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1.268583 1.356550 1.457794 1.297455 1.331841 1.289205 1.404191 1.462286 1.248586 1.292646 1.280293 1.248010 1.447029 1.478903 1.356492 1.345567 1.366800 1.439399 1.362318 1.415988 1.352811 1.393011 1.374438 1.344061 1.390515 1.468361 1.361645 1.528163 1.314392 1.468059 1.255534 1.538519 1.456266 1.507687 1.760753 1.733555 1.403816 1.429296 1.389736 1.540429 1.368257 1.476030 1.399948 1.562965 1.393219 1.362414 1.595424 1.499425 1.771796 1.375792 1.411821 1.469223 1.680847 1.594050 1.870298 1.655339 1.611101 1.810023 1.881753 1.870487 1.851053 1.798481 1.785955 1.767838 1.618457 2.142979 1.753085 1.862381 1.848676 1.765324 1.885226 1.749092 1.668136 1.890928 1.852056 1.958996 1.896072 1.908299 1.926491 1.776161 2.071906 2.222005 2.281884 2.166627 1.792609 1.911095 1.880338 1.985600 1.917072 1.889303 1.933235 1.984386 1.869491 2.092820 2.069737 2.209834 2.428581 2.562978 2.603890 2.009031 1.987035 2.180788 2.195598 2.038158 1.989957 2.281802 2.348264 3.311886 3.416956 3.032792 2.707384 2.860494 2.213223 2.458405 2.543958 2.398960 2.692566 2.494933 3.030068 3.182584 3.144384 2.487144 2.373181 2.331871 2.460218 2.612270 2.607259 2.508756 2.349055 2.449824 2.899020 2.909503 2.901218 2.810809 2.617597 2.410392 2.759555 2.836590 2.627773 2.737911 2.770305 2.707531 2.838533 2.775391 2.893108 3.008052 2.918155 2.953299 2.956510 2.881570 2.860517 3.032768 2.905267 2.938255 2.897461 2.873463 2.969345 2.957888 2.953539 3.098162 2.873000 3.006239 3.046465 2.920985 2.974564 3.293389 3.109400 3.133337 2.849552 2.666344 2.748809 2.626263 2.584318 2.555978 2.702435 2.800643 2.797580 3.038578 2.828429 2.915275 2.807346 2.784369 2.812857 3.096227 2.904730 2.949535 2.987030 2.989959 3.010661 3.908418 3.992480 3.991232 16.519519 16.519412 16.519423 16.515697 16.515971 16.515785 16.580557 16.580586 16.580702 34.855842 34.857127 34.859977 57.406549 57.406179 57.406468 57.397003 57.409203 57.408375 57.394480 57.404958 57.406808 57.403903 57.399807 57.404689 57.404555 57.402680 57.405309 57.388413 57.388179 57.389896 57.397322 57.397648 57.397670 57.382319 57.382525 57.383509 80.073359 80.072398 80.072305 561.910719 561.913853 561.921547 2.462136276568D+03 PT9746.600S 2018-04-21T00:59:33.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74381 1.22405 0.97425 1.01010 1.08583 0.92491 1.78997 1.79898 1.80013 0.22801 0.22770 0.22717 0.76476 0.87475 0.89433 0.67841 0.88626 0.88316 0.74381 1.22405 0.97425 1.01010 1.08587 0.92495 1.78760 1.80180 1.79969 0.22800 0.22763 0.22725 0.73686 0.90890 0.88811 0.61819 0.95212 0.87677 0.74381 1.22405 0.97425 1.01010 1.08587 0.92482 1.79282 1.79642 1.79985 0.22778 0.22786 0.22723 0.80094 0.84272 0.89020 0.73597 0.83126 0.87962 1.15953 0.83067 0.84027 0.79330 0.88567 0.88524 1.20149 0.03792 0.08164 0.38911 1.15953 0.83066 0.84083 0.79163 0.88301 0.88816 1.20035 0.07278 0.04891 0.38807 1.15954 0.83065 0.84117 0.79197 0.88207 0.88848 1.20020 0.08686 0.03464 0.38786 1.17439 0.81414 0.73270 0.67962 0.89240 0.78786 0.91282 0.14883 0.02346 0.19056 1.17440 0.81414 0.73464 0.66678 0.83567 0.83886 0.91546 0.08335 0.09723 0.18786 1.17441 0.81414 0.73676 0.65233 0.78476 0.86546 0.93635 0.02746 0.14739 0.20931 1.17430 0.81411 0.72683 0.69131 0.92002 0.81367 0.91129 0.14883 0.09629 0.22483 1.17430 0.81411 0.72697 0.69056 0.85277 0.86637 0.92568 0.08202 0.14726 0.24135 1.17430 0.81411 0.72685 0.69190 0.80469 0.91465 0.92576 0.06086 0.16655 0.24186 1.17436 0.81395 0.75590 0.38081 0.86811 0.81622 0.91762 -0.06122 0.12733 -0.27011 1.17436 0.81395 0.75566 0.38148 0.90837 0.78944 0.90421 -0.16244 0.18932 -0.23222 1.17436 0.81394 0.75562 0.38189 0.88587 0.81095 0.90493 -0.08149 0.11161 -0.23473 1.17436 0.81398 0.75272 0.55088 0.89086 0.81152 0.92409 0.14043 0.19248 0.09635 1.17436 0.81403 0.75241 0.54006 0.92090 0.78361 0.92517 0.06798 0.24057 0.23361 1.17436 0.81399 0.75241 0.55194 0.91291 0.80545 0.90802 0.16561 0.16897 0.09676 1.17436 0.81403 0.75243 0.54024 0.87861 0.81178 0.93915 0.11489 0.19838 0.22931 1.17436 0.81398 0.75264 0.55159 0.94812 0.77164 0.90672 0.12755 0.20587 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6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97455 1.01046 1.08711 0.92834 1.79096 1.79831 1.79830 0.22846 0.22800 0.22770 0.77075 0.86311 0.86625 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41 42 43 44 45 46 47 48 49 50 51 52 53 54 Cl Cl Cl N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.062317 -0.061631 -0.061952 -0.088749 -0.086956 -0.088001 -0.373171 -0.357995 -0.349878 -0.498725 -0.499540 -0.498396 0.453413 0.453570 0.452981 -0.353488 -0.434349 -0.362934 -0.433853 -0.354449 -0.434061 -0.208922 -0.205757 -0.215148 -0.205336 -0.207670 -0.205972 -0.111929 -0.112491 -0.111189 0.167642 0.278060 0.257604 0.161931 0.156611 0.239111 0.232144 0.198401 0.198740 0.228398 0.229200 0.197820 0.277001 0.237414 0.285393 0.237448 0.277589 0.238292 0.253102 0.254358 0.255984 0.254305 0.253426 0.254920 0.00000 -9.00934710e-01 -1.19719714e+00 -2.18507501e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2899 -3.0430 -5.5539 6.7342 -233.0411 -199.3288 -188.5535 2.9607 0.7642 1.0817 -26.0666 7.6456 18.4210 2.9607 0.7642 1.0817 -70.2917 -125.0077 -147.4296 -39.0424 -87.8365 -221.7209 -13.2988 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-0.000011177 -0.000006970 0.000001643 -0.000000312 -0.000008817 0.000017313 0.000012903 0.000000412 -0.000001322 0.000029638 0.000016081 0.000014900 0.000033230 0.000001866 0.000024482 -0.000019338 0.000021345 0.000019744 0.000025044 0.000018314 0.000004260 0.000014996 0.000015317 0.000017963 -0.000029291 0.000014295 0.000017353 -0.000066008 -0.000044909 -0.000036779 -0.000060250 -0.000014931 -0.000054669 0.000057159 -0.000041779 -0.000041896 0.000002644 -0.000000173 0.000001059 -0.000000315 -0.000001297 0.000002765 -0.000002980 0.000006805 0.000001859 0.000003126 0.000002955 -0.000001285 0.000006733 -0.000001886 0.000006917 0.000004113 -0.000004851 -0.000000280 -0.000002855 -0.000004503 -0.000001357 -0.000001136 -0.000001683 0.000002551 -0.000000412 -0.000006007 0.000011396 -0.000010279 0.000010688 0.000007967 0.000000048 -0.000002019 -0.000000478 0.000001426 -0.000006133 0.000011817 -0.000001642 0.000004226 0.000000216 -0.000000118 -0.000000522 0.000004610 -0.000000736 0.000004613 -0.000003647 -0.000000959 -0.000002244 -0.000000962 0.000000006 0.000005436 -0.000003052 0.000002176 -0.000001774 0.000003919 -0.000003689 0.000001788 -0.000008979 -0.000006879 0.000003752 0.000000309 0.000000604 -0.000001633 -0.000004879 -0.000004726 -0.000004345 -0.000001836 -0.000002201 -0.000002159 -0.000002875 0.000006634 -0.000000183 0.000002004 436.63589999999965 AuxInfo=1/0/N:16,19,17,20,18,21,22,25,23,26,24,27,10,11,12,7,8,9,13,14,15,28,29,30,1,2,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:54ClClClNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s4;s5;s6;s10;s11;s12;s13;s14;s15;s13;s14;s15;s16;s17;s18;s19;s20;s21;s1s22s25;s2s23s26;s3s24s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000298053 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C24H24Cl3N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 436.63589999999965 0 1 AuxInfo=1/0/N:16,19,17,20,18,21,22,25,23,26,24,27,10,11,12,7,8,9,13,14,15,28,29,30,1,2,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:54ClClClNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s4;s5;s6;s10;s11;s12;s13;s14;s15;s13;s14;s15;s16;s17;s18;s19;s20;s21;s1s22s25;s2s23s26;s3s24s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11016.inp" -scrdir="/scratch/" chk=000298053-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 000298053 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 35 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000435 0.000072 0.071458 0.023199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.684419e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3100.5644884493 372 852 372 120 120 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 54 54 54 1.00e+00 60 F C24H24Cl3N3 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 0 436.63589999999965 AuxInfo=1/0/N:16,19,17,20,18,21,22,25,23,26,24,27,10,11,12,7,8,9,13,14,15,28,29,30,1,2,3,4,5,6/E:(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)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:54ClClClNNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s4s6;s5s6;s4;s5;s6;s10;s11;s12;s13;s14;s15;s13;s14;s15;s16;s17;s18;s19;s20;s21;s1s22s25;s2s23s26;s3s24s27;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1512981 0.0540018 0.0452750 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= 28920 NPrTT= 143544 LenC2= 22189 LenP2D= 65550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 7.57D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 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= 321 321 322 323 323 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -2471.18444054168 -2471.26702698367 -0.082586441986 -2471.53402985167 -0.267002867999 -2471.52887049190 0.005159359766 -2471.59408062448 -0.065210132577 -2471.60358511723 -0.009504492753 -2471.60371642584 -0.000131308605 -2471.60374742516 -0.000030999323 -2471.60385120238 -0.000103777220 -2471.60386323562 -0.000012033242 -2471.60385589644 0.000007339179 -2471.60386704690 -0.000011150454 -2471.60386723055 -0.000000183660 -2471.60386723141 -0.000000000851 -2471.60386723149 -0.000000000087 -2471.60386723155 -0.000000000055 -2471.60386723 16 2.462136664235e+03 -1.201605329451e+04 3.981748274599e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 438886 IEndB= 438886 NGot= 939524096 MDV= 939240607 LenX= 939240607 LenY= 939101782 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523180 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= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 3.02D-14 1.00D-09 XBig12= 5.98D+02 7.10D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 3.02D-14 1.00D-09 XBig12= 1.51D+02 1.73D+00. 162 vectors produced by pass 2 Test12= 3.02D-14 1.00D-09 XBig12= 1.06D+00 9.17D-02. 162 vectors produced by pass 3 Test12= 3.02D-14 1.00D-09 XBig12= 9.36D-04 3.14D-03. 118 vectors produced by pass 4 Test12= 3.02D-14 1.00D-09 XBig12= 1.50D-07 2.54D-05. 9 vectors produced by pass 5 Test12= 3.02D-14 1.00D-09 XBig12= 1.38D-11 2.47D-07. 3 vectors produced by pass 6 Test12= 3.02D-14 1.00D-09 XBig12= 3.83D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 778 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.503 12.665 249.758 23.691 43.829 257.307 639.106 31.742 412.939 53.138 109.884 531.852 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12457.800S 2018-04-21T01:52:57.000+02:00 -100.70282 -100.69974 -100.69904 -14.00856 -14.00743 -14.00630 -9.97003 -9.96702 -9.96623 -9.96224 -9.95829 -9.95470 -9.94431 -9.94277 -9.94151 -9.92790 -9.92525 -9.92523 -9.92423 -9.92327 -9.92254 -9.92231 -9.92146 -9.92041 -9.91977 -9.91972 -9.91883 -9.91570 -9.91319 -9.91241 -9.18184 -9.17876 -9.17806 -7.00755 -7.00447 -7.00377 -6.99391 -6.99357 -6.99082 -6.99049 -6.99012 -6.98980 -0.90732 -0.84115 -0.83993 -0.81107 -0.80806 -0.80713 -0.76614 -0.76200 -0.76113 -0.70341 -0.69308 -0.69293 -0.69131 -0.68947 -0.68887 -0.64706 -0.64065 -0.63338 -0.58885 -0.58670 -0.56744 -0.56508 -0.56291 -0.53776 -0.52911 -0.52788 -0.50876 -0.47860 -0.47507 -0.46320 -0.46109 -0.44995 -0.44177 -0.43874 -0.42856 -0.42149 -0.41743 -0.41531 -0.41467 -0.41189 -0.40637 -0.39667 -0.39275 -0.39094 -0.38863 -0.38441 -0.38118 -0.37989 -0.37089 -0.36921 -0.36830 -0.36065 -0.34716 -0.34622 -0.34161 -0.33410 -0.32942 -0.32370 -0.31992 -0.31772 -0.31702 -0.31298 -0.30900 -0.28622 -0.28350 -0.28246 -0.26899 -0.26593 -0.26526 -0.24222 -0.24009 -0.23760 -0.22080 -0.21790 -0.21708 -0.18770 -0.18548 -0.18174 -0.05430 -0.05275 -0.05063 -0.04930 -0.04836 -0.04593 -0.01533 -0.01224 -0.01152 0.06009 0.06116 0.06396 0.07986 0.08045 0.08108 0.08525 0.08897 0.09181 0.09778 0.10174 0.11085 0.11333 0.11702 0.11994 0.12506 0.12942 0.13386 0.13970 0.14034 0.14326 0.14860 0.15108 0.15469 0.15682 0.15779 0.16251 0.16391 0.16618 0.16827 0.16911 0.17003 0.17593 0.18143 0.18854 0.19714 0.20033 0.20213 0.20893 0.21686 0.22428 0.22971 0.23403 0.23878 0.25035 0.25243 0.25928 0.26344 0.26603 0.27321 0.27430 0.27628 0.28331 0.28853 0.29313 0.29521 0.30246 0.30417 0.30564 0.30679 0.31041 0.31750 0.32355 0.32566 0.33015 0.33522 0.33868 0.34435 0.35077 0.35210 0.35366 0.35496 0.35825 0.36186 0.36660 0.37354 0.37574 0.38309 0.38622 0.38920 0.39038 0.39415 0.39772 0.39926 0.40033 0.40124 0.40601 0.41188 0.41355 0.41758 0.41848 0.42328 0.42521 0.42741 0.43749 0.44041 0.44759 0.45423 0.46041 0.46710 0.47191 0.48420 0.48733 0.49473 0.49794 0.50854 0.51300 0.51474 0.52999 0.53609 0.54921 0.55701 0.56465 0.56791 0.59594 0.60419 0.61178 0.61453 0.62209 0.62777 0.62841 0.63610 0.64534 0.64618 0.65858 0.68166 0.68717 0.68846 0.69134 0.69342 0.70464 0.70735 0.71151 0.72998 0.73900 0.74415 0.75240 0.75663 0.77885 0.78345 0.78520 0.79438 0.81240 0.82991 0.83647 0.86190 0.86462 0.88320 0.88905 0.89171 0.89751 0.90469 0.90866 0.92578 0.93372 0.94465 0.95031 0.95182 0.96051 0.96105 0.97291 0.99386 1.00416 1.01158 1.02051 1.02928 1.03505 1.03901 1.04727 1.05294 1.06788 1.07237 1.08067 1.10471 1.11020 1.11295 1.12839 1.13991 1.14878 1.16046 1.17002 1.18424 1.19443 1.21832 1.23075 1.23216 1.25292 1.26166 1.26296 1.34664 1.35579 1.36597 1.37800 1.40893 1.43675 1.45735 1.46736 1.47986 1.54012 1.60851 1.64890 5.87502 5.87813 5.87888 5.90578 5.90857 5.91019 5.91069 5.91368 5.91469 8.80210 8.80425 8.81244 22.28488 22.31308 22.31454 22.49325 22.50455 22.51005 22.51495 22.56012 22.56259 22.56497 22.56942 22.57736 22.60679 22.61105 22.61547 22.65201 22.65413 22.65921 22.69244 22.69655 22.69950 22.76552 22.76911 22.77532 31.53409 31.55134 31.56555 217.70261 217.70512 217.71403 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 Cl Cl Cl N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.062302 -0.061568 -0.061953 -0.088933 -0.087190 -0.088167 -0.372916 -0.357973 -0.349795 -0.498401 -0.499565 -0.498419 0.453247 0.453723 0.453099 -0.353290 -0.434321 -0.362928 -0.434012 -0.354601 -0.434167 -0.208903 -0.205741 -0.215181 -0.205244 -0.207680 -0.205957 -0.111985 -0.112639 -0.111226 0.167729 0.278010 0.257597 0.162021 0.156644 0.239100 0.232085 0.198328 0.198754 0.228418 0.229196 0.197859 0.276950 0.237413 0.285348 0.237475 0.277608 0.238368 0.253086 0.254366 0.256004 0.254266 0.253437 0.254923 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl Cl N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.062302 -0.061568 -0.061953 -0.088933 -0.087190 -0.088167 0.072823 0.061645 0.045949 -0.067988 -0.072394 -0.071364 0.453247 0.453723 0.453099 -0.076340 -0.196908 -0.077580 -0.196536 -0.076992 -0.195799 0.044184 0.048624 0.040823 0.049022 0.045757 0.048966 -0.111985 -0.112639 -0.111226 0.00000 -9.16811671e-01 -1.46203704e+00 -2.00971287e+00 3.99502716e+02 1.26652642e+01 2.49757825e+02 2.36908896e+01 4.38290280e+01 2.57306950e+02 -3.7540 -0.0013 -0.0012 -0.0004 2.5405 3.7289 9.8338 13.3524 17.2497 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6396 13.3290 17.2063 26.6212 32.0629 35.6796 37.9267 51.0842 57.2880 93.3344 101.3058 128.9820 150.4057 156.8282 161.7564 164.9774 205.7300 229.9772 236.9638 241.2570 286.6102 293.5208 294.5650 316.8827 320.5255 323.8350 335.0860 338.2851 370.0128 394.8369 397.3701 411.0869 411.8004 412.8244 418.7813 436.7102 476.8204 481.3580 483.6538 532.7013 549.2830 615.5802 625.4007 625.5962 634.9897 642.7254 653.7689 662.9546 705.3914 705.6824 710.8831 788.7851 797.7934 801.1496 820.7597 821.5056 822.4042 838.5007 843.0930 844.6121 876.5335 881.9234 905.2104 944.3309 945.3738 946.9277 974.1284 977.3474 978.6582 994.4287 997.1381 998.3176 1000.4693 1001.3104 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