Gaussian 09 GINC-KIMIK2124 CBGUSER 000056510 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 326.24029999999976 0 1 AuxInfo=1/0/N:26,24,21,20,19,25,22,23,18,16,17,7,8,15,10,11,9,5,14,6,12,13,4,2,3,1/E:(7,8)(10,11)(12,13)(15,16)/CRV:6.3,7.3,8.3,9.2,10.3,11.3,14.2,19.3,21.3,24.1/rA:55OO1ONCCCCCCCC3CC3C2C3C3C2CCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s15;s18;s19;s20;s16;s17;s21;s22s23;s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21158.inp" -scrdir="/scratch/" chk=000056510.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000056510 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 26 26 26 6 12 12 13 39 9 10 11 6 7 8 27 9 28 10 29 30 11 31 32 33 34 35 36 37 38 13 14 15 16 17 18 22 40 23 41 19 20 42 43 21 44 45 24 46 47 25 48 25 49 26 50 51 52 53 54 55 1.4309 1.3674 1.2255 1.4301 0.973 1.4814 1.4798 1.479 1.5395 1.5352 1.5387 1.095 1.5393 1.0984 1.5377 1.0966 1.0963 1.5369 1.0961 1.0966 1.0967 1.0975 1.0972 1.0973 1.0973 1.0973 1.5279 1.5282 1.4771 1.3769 1.3768 1.2013 1.3949 1.0848 1.3949 1.0853 1.4688 1.5311 1.0963 1.0963 1.5337 1.0976 1.0978 1.5303 1.097 1.0971 1.3948 1.0861 1.3949 1.0861 1.5213 1.0966 1.0964 1.0861 1.0944 1.0945 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 13 9 9 10 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 10 10 29 5 5 5 11 11 31 4 4 4 6 6 33 4 4 4 7 7 35 4 4 4 8 8 37 1 1 2 3 3 3 12 12 14 13 13 16 14 14 22 14 14 23 18 18 18 20 20 42 19 19 19 21 21 44 20 20 20 24 24 46 16 16 25 17 17 25 21 21 21 26 26 50 22 22 23 24 24 24 53 53 54 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 12 39 10 11 11 7 8 27 8 27 27 5 9 28 9 28 28 10 29 30 29 30 30 11 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 2 13 13 12 14 15 14 15 15 16 17 17 22 40 40 23 41 41 20 42 43 42 43 43 21 44 45 44 45 45 24 46 47 46 47 47 25 48 48 25 49 49 26 50 51 50 51 51 23 52 52 53 54 55 54 55 55 115.6637 108.3913 109.0205 108.5735 108.819 107.3668 108.6859 111.2935 107.4983 111.7314 110.1203 109.607 110.3723 108.2879 109.373 108.7937 110.3783 109.2322 110.0984 110.2272 109.9942 109.9838 107.2871 109.3695 110.5138 109.9694 110.0511 109.8405 107.0707 111.6242 108.0676 108.6233 112.7639 109.6191 105.9101 111.9604 109.6912 109.6837 109.8741 109.9431 105.4851 111.8281 109.7662 109.7104 109.889 109.9681 105.4848 125.2338 110.5865 124.179 106.4972 108.4913 107.3732 110.011 110.2454 113.9071 118.6835 118.6841 122.6324 118.6893 123.1929 118.1035 118.6841 122.6544 118.6545 111.7864 109.4313 109.3794 109.5809 109.5966 106.944 112.6596 109.5154 109.5501 109.2028 109.2611 106.4598 113.1999 109.1977 109.1194 109.1835 109.1205 106.8212 119.9914 120.0225 119.9852 119.9978 120.024 119.9778 113.3965 109.3492 109.3597 108.8743 108.7851 106.8676 120.0048 119.9956 119.9994 110.3376 110.878 110.8639 108.1771 108.1845 108.3035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A105 A106 A107 A108 13 15 13 15 15 18 15 18 18 19 18 19 5 27 5 27 -1 -1 -2 -2 180.5295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.8094 179.3108 178.5221 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 12 12 12 6 6 39 39 39 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 7 7 7 8 8 8 27 27 27 6 6 6 8 8 8 27 27 27 6 6 6 7 7 7 27 27 27 1 1 1 5 5 5 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 1 1 1 2 2 2 3 3 12 12 15 15 3 3 3 12 12 12 14 14 14 13 13 17 17 13 13 16 16 14 14 40 40 14 14 41 41 18 18 18 42 42 42 43 43 43 19 19 19 44 44 44 45 45 45 20 20 20 46 46 46 47 47 47 16 16 48 48 17 17 49 49 21 21 21 50 50 50 51 51 51 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 6 6 6 12 12 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 5 9 28 2 13 12 14 15 6 33 34 6 33 34 7 35 36 7 35 36 8 37 38 8 37 38 1 9 28 1 9 28 1 9 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 4 37 38 4 37 38 4 37 38 3 14 15 3 14 15 16 17 16 17 16 17 20 42 43 20 42 43 20 42 43 22 40 22 40 23 41 23 41 25 48 25 48 25 49 25 49 21 44 45 21 44 45 21 44 45 24 46 47 24 46 47 24 46 47 26 50 51 26 50 51 26 50 51 23 52 23 52 22 52 22 52 53 54 55 53 54 55 53 54 55 -179.207 60.2681 -60.6582 0.0051 179.7215 62.1959 -179.421 -55.891 56.8109 -178.6383 -64.1685 -61.6001 62.9507 177.4204 -60.3209 177.4286 62.0123 57.9361 -64.3144 -179.7308 58.8626 -63.3698 -178.8434 -59.6758 178.0918 62.6182 178.2888 -60.581 60.0538 -65.7131 55.4171 176.0519 55.7238 176.8539 -62.5113 57.3032 178.1854 -63.6468 -59.4769 61.4052 179.573 179.5966 -59.5213 58.6465 -58.0951 63.2086 -178.7939 57.8182 179.1218 -62.8806 179.7527 -58.9436 59.0539 124.2749 2.3948 -115.3274 3.6099 -118.2702 124.0076 -116.0541 122.0657 4.3435 2.0263 124.1724 -120.1587 -118.9194 3.2267 118.8956 123.1245 -114.7294 0.9395 1.0808 123.2429 -121.0656 -120.5025 1.6595 117.3511 121.8581 -115.9798 -0.2883 -175.9008 66.7193 -59.7233 3.8192 -113.5607 119.9967 149.5135 -30.4642 -94.3532 85.669 29.9989 -149.9788 -100.1202 138.5687 20.9067 143.7317 22.4206 -95.2414 19.4227 -101.8884 140.4495 -179.9747 1.43 0.0021 -178.5932 179.9822 -0.9894 0.0054 179.0338 -0.0048 -179.6485 178.6625 -0.9811 -0.0102 179.7483 -179.078 0.6805 179.4604 57.7172 -58.6972 -59.0441 179.2127 62.7983 58.0197 -63.7235 179.8621 -179.5648 58.579 -57.8456 -57.6447 -179.5008 64.0745 58.4294 -63.4268 -179.8514 179.1982 -59.0993 57.6025 -58.9377 62.7648 179.4667 57.4796 179.1821 -64.116 0.0001 -179.8582 179.6438 -0.2144 0.0075 179.8658 -179.751 0.1072 179.9751 -60.1933 60.1435 58.0076 177.8391 -61.8241 -58.1083 61.7232 -177.94 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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= 18688 LenP2D= 56400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 7.15D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00263 0.00305 0.00323 0.00356 0.00366 0.00435 0.00484 0.00602 0.00652 0.00658 0.01158 0.01588 0.02145 0.02157 0.02157 0.02161 0.02209 0.02224 0.02244 0.02280 0.02286 0.02343 0.02561 0.02635 0.02929 0.03329 0.03433 0.03471 0.03500 0.03550 0.03580 0.03676 0.04061 0.04248 0.04346 0.04448 0.04681 0.04781 0.04813 0.04835 0.04868 0.04899 0.05125 0.05158 0.05324 0.05543 0.05602 0.05624 0.05723 0.06047 0.06760 0.06936 0.07559 0.07564 0.07726 0.07745 0.08054 0.08203 0.08271 0.08398 0.08410 0.08599 0.08707 0.09015 0.09210 0.09225 0.09350 0.09468 0.09724 0.11161 0.11417 0.12124 0.12253 0.12262 0.12841 0.13094 0.14167 0.15242 0.15989 0.15999 0.16000 0.16001 0.16002 0.16002 0.16043 0.16377 0.17001 0.17958 0.18280 0.18634 0.21743 0.21901 0.21904 0.22001 0.22015 0.22723 0.23367 0.24045 0.24948 0.25269 0.25389 0.25694 0.25799 0.26855 0.27455 0.27763 0.28957 0.29129 0.29302 0.29395 0.29592 0.30128 0.30751 0.32369 0.32897 0.33122 0.33848 0.33905 0.33936 0.33954 0.33969 0.33985 0.33986 0.33990 0.33992 0.34010 0.34031 0.34055 0.34064 0.34076 0.34080 0.34095 0.34107 0.34120 0.34179 0.34254 0.34293 0.34294 0.34321 0.34651 0.35263 0.35265 0.35295 0.35369 0.35440 0.35821 0.38495 0.41583 0.42490 0.43359 0.46270 0.47177 0.48249 0.49338 0.51033 0.52627 0.90246 1.03699 RFO step: Lambda=-5.93863811D-07. 1 2 3 0.00193718 0.00000380 0.00000000 0.00000180 0.00000045 0.00000045 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 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 2.84761 2.58271 2.37607 2.77604 1.88694 2.81224 2.82595 2.82953 2.91077 2.94015 2.93652 2.08634 2.96522 2.08934 2.97666 2.08960 2.09234 2.97277 2.08552 2.09048 2.08847 2.08542 2.08706 2.08831 2.08716 2.08757 2.97122 2.91254 2.79456 2.67148 2.67463 2.33172 2.67000 2.06954 2.66860 2.06739 2.78150 2.93883 2.09605 2.09614 2.91792 2.09192 2.09312 2.92113 2.09857 2.09833 2.67229 2.07112 2.67298 2.07087 2.91778 2.09588 2.09549 2.07108 2.08895 2.09085 2.09105 2.03946 1.86467 1.90923 1.90940 1.90986 1.86615 1.92059 1.91171 1.91024 1.92859 1.92571 1.86216 1.93892 1.86463 1.89678 1.95170 1.94806 1.88760 1.90203 1.92535 1.94096 1.93861 1.86932 1.88970 1.91702 1.90092 1.93743 1.93976 1.87883 1.94266 1.89415 1.90235 1.91345 1.92801 1.88189 1.94145 1.87943 1.88545 1.93887 1.93969 1.87621 1.94131 1.87966 1.88115 1.93593 1.94447 1.87848 2.18553 1.96793 2.12945 1.85849 1.88288 1.93911 1.91981 1.87345 1.98614 2.12099 2.07231 2.08896 2.09660 2.08526 2.10131 2.09648 2.07701 2.10919 1.98282 1.91273 1.90205 1.90525 1.90298 1.85355 1.95471 1.90223 1.90483 1.91960 1.91892 1.86108 1.97285 1.91239 1.90887 1.90556 1.90536 1.85509 2.09860 2.09007 2.09450 2.09849 2.08977 2.09490 1.96967 1.90606 1.90485 1.91227 1.91271 1.85471 2.08722 2.09777 2.09816 1.94546 1.93712 1.93782 1.88112 1.88117 1.87838 3.16826 3.16112 3.18935 3.13405 -2.87163 1.34692 -0.78156 0.01624 3.13307 0.44774 2.50805 -1.58688 1.04072 -3.13526 -1.09008 -1.05111 1.05609 3.10126 -1.00986 -3.13817 1.12344 1.08169 -1.04662 -3.06819 1.06305 -1.06168 -3.08382 -1.02840 3.13005 1.10791 3.13188 -1.05926 1.09901 -1.07819 1.01385 -3.11106 1.04170 3.13375 -0.99117 1.08293 -3.08805 -1.04043 -0.99689 1.11531 -3.12025 -3.12097 -1.00876 1.03886 -0.99786 1.12030 -3.10922 1.04800 -3.11702 -1.06335 -3.10938 -0.99121 1.06246 2.05367 -0.04216 -2.11364 0.01006 -2.08576 2.12594 -2.15037 2.03699 -0.03449 -0.05607 2.03735 -2.15766 -2.14393 -0.05051 2.03766 2.05909 -2.13068 -0.04250 -0.03376 2.05788 -2.13305 -2.13927 -0.04763 2.04462 2.05335 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0.00019 -0.00013 0.00008 0.00005 -0.00010 -0.00005 0.00015 0.00020 0.00000 0.00008 -0.00027 0.00004 -0.00007 -0.00011 0.00008 0.00002 0.00003 0.00003 -0.00004 0.00027 -0.00009 0.00000 -0.00011 -0.00012 0.00003 -0.00002 0.00023 -0.00021 0.00000 0.00008 -0.00009 -0.00001 -0.00005 -0.00001 0.00005 0.00000 0.00002 0.00005 -0.00005 0.00000 -0.00002 0.00006 0.00005 -0.00004 -0.00004 -0.00001 -0.00030 -0.00022 -0.00063 -0.00033 -0.00428 -0.00429 -0.00453 -0.00048 0.00090 -0.00423 -0.00447 -0.00390 -0.00090 -0.00077 -0.00074 -0.00064 -0.00051 -0.00048 -0.00015 -0.00015 -0.00012 -0.00027 -0.00027 -0.00024 -0.00073 -0.00080 -0.00077 -0.00072 -0.00079 -0.00076 -0.00053 -0.00066 -0.00019 -0.00068 -0.00081 -0.00034 -0.00057 -0.00070 -0.00023 -0.00032 -0.00027 -0.00018 -0.00014 -0.00009 0.00000 -0.00013 -0.00008 0.00001 -0.00048 -0.00057 -0.00055 -0.00081 -0.00090 -0.00088 -0.00078 -0.00087 -0.00086 0.00115 0.00104 0.00125 0.00122 0.00111 0.00132 0.00104 0.00093 0.00114 0.00051 0.00058 0.00033 0.00026 0.00033 0.00008 0.00042 0.00050 0.00025 0.00112 0.00134 0.00115 0.00111 0.00133 0.00114 0.00149 0.00172 0.00153 0.00295 0.00236 0.00220 0.00429 0.00369 0.00353 0.00138 0.00146 0.00108 0.00116 0.00121 0.00129 0.00053 0.00109 0.00093 0.00102 0.00158 0.00143 0.00150 0.00207 0.00191 -0.00027 -0.00020 -0.00035 -0.00028 0.00034 0.00040 0.00040 0.00046 0.00007 0.00002 0.00000 -0.00005 -0.00018 0.00000 -0.00025 -0.00007 0.00052 0.00050 0.00049 0.00045 0.00043 0.00043 0.00025 0.00023 0.00022 -0.00006 -0.00004 -0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00010 0.00012 0.00011 0.00009 0.00011 0.00010 0.00000 0.00002 0.00001 0.00016 0.00042 0.00020 0.00046 -0.00010 -0.00036 -0.00028 -0.00054 -0.00003 -0.00006 0.00000 0.00000 -0.00002 0.00004 -0.00005 -0.00008 -0.00002 2.84850 2.58294 2.37579 2.77592 1.88686 2.81204 2.82595 2.82964 2.91071 2.94008 2.93643 2.08626 2.96532 2.08926 2.97658 2.08949 2.09229 2.97273 2.08549 2.09041 2.08841 2.08540 2.08699 2.08825 2.08710 2.08750 2.97144 2.91288 2.79437 2.67155 2.67442 2.33158 2.66996 2.06944 2.66869 2.06735 2.78136 2.93883 2.09608 2.09603 2.91784 2.09186 2.09307 2.92113 2.09852 2.09826 2.67237 2.07109 2.67286 2.07085 2.91769 2.09581 2.09542 2.07105 2.08889 2.09079 2.09099 2.03932 1.86469 1.90938 1.90936 1.90959 1.86588 1.92056 1.91198 1.91026 1.92862 1.92568 1.86212 1.93879 1.86441 1.89687 1.95159 1.94844 1.88775 1.90222 1.92528 1.94083 1.93845 1.86934 1.88983 1.91702 1.90124 1.93729 1.93959 1.87868 1.94269 1.89418 1.90255 1.91353 1.92775 1.88181 1.94148 1.87951 1.88561 1.93881 1.93961 1.87608 1.94134 1.87985 1.88113 1.93587 1.94443 1.87838 2.18576 1.96811 2.12907 1.85797 1.88378 1.93861 1.91945 1.87364 1.98635 2.12077 2.07236 2.08914 2.09647 2.08534 2.10135 2.09638 2.07695 2.10935 1.98302 1.91273 1.90213 1.90498 1.90302 1.85349 1.95460 1.90231 1.90485 1.91963 1.91894 1.86104 1.97312 1.91231 1.90887 1.90545 1.90524 1.85512 2.09858 2.09030 2.09429 2.09850 2.08985 2.09482 1.96966 1.90601 1.90484 1.91232 1.91271 1.85473 2.08727 2.09772 2.09816 1.94545 1.93717 1.93788 1.88107 1.88113 1.87837 3.16796 3.16089 3.18872 3.13372 -2.87590 1.34263 -0.78609 0.01576 3.13397 0.44351 2.50358 -1.59078 1.03982 -3.13603 -1.09082 -1.05175 1.05558 3.10079 -1.01002 -3.13832 1.12332 1.08142 -1.04689 -3.06843 1.06233 -1.06248 -3.08459 -1.02912 3.12926 1.10715 3.13134 -1.05992 1.09881 -1.07888 1.01304 -3.11141 1.04113 3.13305 -0.99140 1.08261 -3.08832 -1.04061 -0.99703 1.11522 -3.12025 -3.12110 -1.00884 1.03887 -0.99835 1.11973 -3.10977 1.04719 -3.11792 -1.06423 -3.11016 -0.99209 1.06160 2.05482 -0.04112 -2.11239 0.01128 -2.08465 2.12726 -2.14934 2.03792 -0.03336 -0.05557 2.03793 -2.15733 -2.14367 -0.05018 2.03775 2.05951 -2.13018 -0.04225 -0.03265 2.05922 -2.13190 -2.13816 -0.04630 2.04577 2.05484 -2.13648 -0.04442 2.96315 0.92676 -1.24278 -0.20096 -2.23735 1.87630 2.57954 -0.60830 -1.68347 1.41187 0.41931 -2.76854 -1.67293 2.45865 0.43785 2.60007 0.44846 -1.57234 0.44955 -1.70206 2.56033 3.09079 -0.05699 -0.00411 3.13129 -3.09240 0.08313 0.00379 -3.10386 -0.00063 3.13508 -3.13598 -0.00026 0.00126 -3.13306 3.10828 -0.02604 3.11927 0.99123 -1.03499 -1.02361 3.13154 1.10532 0.99406 -1.13399 3.12299 3.13890 1.00942 -1.01756 -1.02619 3.12751 1.10054 1.01806 -1.11143 -3.13840 3.13456 -1.01723 1.00350 -1.01531 1.11609 3.13682 1.00579 3.13719 -1.12526 0.00567 3.13869 -3.13003 0.00299 -0.00599 -3.13900 3.12831 -0.00470 -3.13955 -1.04252 1.04605 1.01579 3.11282 -1.08179 -1.01292 1.08411 -3.11050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000310 0.000030 0.008089 0.001936 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.042131e-06 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 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 26 26 26 6 12 12 13 39 9 10 11 6 7 8 27 9 28 10 29 30 11 31 32 33 34 35 36 37 38 13 14 15 16 17 18 22 40 23 41 19 20 42 43 21 44 45 24 46 47 25 48 25 49 26 50 51 52 53 54 55 1.5069 1.3667 1.2574 1.469 0.9985 1.4882 1.4954 1.4973 1.5403 1.5559 1.5539 1.104 1.5691 1.1056 1.5752 1.1058 1.1072 1.5731 1.1036 1.1062 1.1052 1.1036 1.1044 1.1051 1.1045 1.1047 1.5723 1.5413 1.4788 1.4137 1.4154 1.2339 1.4129 1.0952 1.4122 1.094 1.4719 1.5552 1.1092 1.1092 1.5441 1.107 1.1076 1.5458 1.1105 1.1104 1.4141 1.096 1.4145 1.0959 1.544 1.1091 1.1089 1.096 1.1054 1.1064 1.1065 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 13 9 9 10 6 6 6 7 7 8 1 1 1 5 5 9 5 5 5 10 10 29 5 5 5 11 11 31 4 4 4 6 6 33 4 4 4 7 7 35 4 4 4 8 8 37 1 1 2 3 3 3 12 12 14 13 13 16 14 14 22 14 14 23 18 18 18 20 20 42 19 19 19 21 21 44 20 20 20 24 24 46 16 16 25 17 17 25 21 21 21 26 26 50 22 22 23 24 24 24 53 53 54 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 16 16 16 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 12 39 10 11 11 7 8 27 8 27 27 5 9 28 9 28 28 10 29 30 29 30 30 11 31 32 31 32 32 6 33 34 33 34 34 7 35 36 35 36 36 8 37 38 37 38 38 2 13 13 12 14 15 14 15 15 16 17 17 22 40 40 23 41 41 20 42 43 42 43 43 21 44 45 44 45 45 24 46 47 46 47 47 25 48 48 25 49 49 26 50 51 50 51 51 23 52 52 53 54 55 54 55 55 116.8526 106.8375 109.3911 109.4004 109.4267 106.9224 110.0417 109.5328 109.4489 110.4999 110.3352 106.6938 111.092 106.8353 108.6774 111.8243 111.6159 108.1513 108.9785 110.3145 111.2085 111.0742 107.1044 108.2721 109.8372 108.9148 111.0067 111.1398 107.6489 111.306 108.5267 108.9964 109.6328 110.4668 107.8243 111.237 107.6837 108.0284 111.0888 111.1358 107.4991 111.2288 107.6965 107.7822 110.9205 111.4102 107.6289 125.2215 112.7542 122.0087 106.4835 107.8809 111.103 109.9972 107.3405 113.7974 121.5238 118.7349 119.6884 120.1263 119.4766 120.3961 120.1194 119.0037 120.8479 113.6073 109.5916 108.9792 109.1627 109.0325 106.2008 111.9965 108.9898 109.1386 109.9849 109.9458 106.6322 113.0358 109.5721 109.3702 109.1806 109.1691 106.2886 120.241 119.752 120.0061 120.2348 119.7348 120.0291 112.8537 109.2093 109.1401 109.565 109.5901 106.2673 119.5889 120.1933 120.2158 111.4669 110.9886 111.0292 107.78 107.7831 107.6234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A105 A106 A107 13 15 13 15 18 15 18 19 18 5 27 5 -1 -1 -2 181.5277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.1186 182.7364 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 12 12 12 6 6 39 39 39 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 7 7 7 8 8 8 27 27 27 6 6 6 8 8 8 27 27 27 6 6 6 7 7 7 27 27 27 1 1 1 5 5 5 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 1 1 1 2 2 2 3 3 12 12 15 15 3 3 3 12 12 12 14 14 14 13 13 17 17 13 13 16 16 14 14 40 40 14 14 41 41 18 18 18 42 42 42 43 43 43 19 19 19 44 44 44 45 45 45 20 20 20 46 46 46 47 47 47 16 16 48 48 17 17 49 49 21 21 21 50 50 50 51 51 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 6 6 12 12 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 22 22 22 22 23 23 23 23 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 5 9 28 2 13 12 14 15 6 33 34 6 33 34 7 35 36 7 35 36 8 37 38 8 37 38 1 9 28 1 9 28 1 9 28 10 29 30 10 29 30 10 29 30 11 31 32 11 31 32 11 31 32 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 4 37 38 4 37 38 4 37 38 3 14 15 3 14 15 16 17 16 17 16 17 20 42 43 20 42 43 20 42 43 22 40 22 40 23 41 23 41 25 48 25 48 25 49 25 49 21 44 45 21 44 45 21 44 45 24 46 47 24 46 47 24 46 47 26 50 51 26 50 51 26 50 51 23 52 23 52 22 52 22 52 53 54 55 53 54 55 53 54 -164.532 77.173 -44.7802 0.9304 179.5119 25.6535 143.7005 -90.9213 59.6291 -179.6373 -62.4572 -60.2244 60.5093 177.6894 -57.861 -179.8041 64.3682 61.9763 -59.9668 -175.7945 60.9083 -60.8298 -176.69 -58.9232 179.3386 63.4785 179.4434 -60.6912 62.9684 -61.7759 58.0896 -178.2509 59.685 179.5504 -56.79 62.0475 -176.9322 -59.6121 -57.1175 63.9027 -178.7772 -178.8181 -57.7979 59.5223 -57.1734 64.1884 -178.1451 60.0462 -178.592 -60.9254 -178.1541 -56.7923 60.8742 117.6664 -2.4154 -121.1027 0.5766 -119.5051 121.8075 -123.2073 116.7109 -1.9764 -3.2128 116.7313 -123.6251 -122.8381 -2.894 116.7496 117.9771 -122.0788 -2.4352 -1.9343 117.908 -122.2146 -122.5713 -2.7291 117.1484 117.648 -122.5097 -2.6322 169.6068 52.9641 -71.3317 -11.7597 -128.4024 107.3018 147.7178 -34.937 -96.5176 80.8277 23.9553 -158.6994 -95.8822 140.8077 25.0332 148.9147 25.6046 -90.17 25.671 -97.6391 146.5864 177.1049 -3.2538 -0.2156 179.4258 -177.2009 4.7402 0.1943 -177.8646 -0.04 179.6257 -179.6781 -0.0124 0.0829 -179.5109 178.1054 -1.4883 178.6912 56.7646 -59.3288 -58.6743 179.3991 63.3058 56.9411 -64.9855 178.9212 179.8491 57.8378 -58.3001 -58.7958 179.1929 63.055 58.3321 -63.6793 -179.8171 179.5914 -58.2899 57.4901 -58.178 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:26,24,21,20,19,25,22,23,18,16,17,7,8,15,10,11,9,5,14,6,12,13,4,2,3,1/E:(7,8)(10,11)(12,13)(15,16)/CRV:6.3,7.3,8.3,9.2,10.3,11.3,14.2,19.3,21.3,24.1/rA:55OO1ONCCCCCCCC3CC3C2C3C3C2CCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s15;s18;s19;s20;s16;s17;s21;s22s23;s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2537059 0.1020096 0.0894692 -9.99315 -9.95414 -9.91935 -9.91283 -9.91080 -9.90998 -9.90726 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-0.02062 0.00342 0.03745 0.09824 0.27145 -0.54311 0.42344 0.22747 0.23794 0.06465 0.83142 -0.47641 0.45803 -0.29812 -0.00017 -0.32867 0.23133 -0.09196 0.43400 -0.45160 0.00676 0.00719 -0.64982 0.55853 -0.09708 -0.13845 0.00869 0.28337 0.17455 -0.17834 0.33896 -1.49398 -1.15620 -0.31089 -0.06051 0.09487 0.75428 0.18261 -0.21046 -0.06411 -0.22933 -0.00686 0.01162 -0.19450 -0.23985 0.03182 -0.14657 0.10452 0.45598 -0.07938 -0.20782 -0.02596 0.21255 0.13912 -0.10908 0.03049 0.00893 0.13628 0.06250 -0.01225 -0.04624 0.03049 0.01426 -0.01401 0.00692 -0.01734 -0.01373 -0.01821 0.00438 -0.05207 -0.00580 0.01584 -0.08217 -0.03554 -0.01069 -0.02792 -0.09138 0.00259 0.06465 0.01432 0.00823 -0.01468 -0.00002 0.00407 0.00006 -0.00256 -0.00826 0.00038 0.00258 -0.00109 0.00076 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 -2.0596 3.5878 -2.2447 4.7067 -155.1041 -147.6017 -151.5634 1.1817 -4.8968 5.8156 -3.6811 3.8214 -0.1403 1.1817 -4.8968 5.8156 -54.7485 -45.7249 8.3906 56.8801 34.9797 7.0741 1.9152 -7.4080 -11.3381 -4.5462 -12354.7189 -3629.2101 -1746.2475 255.7872 -90.6571 8.2320 76.8924 -112.8887 56.2506 -2582.7188 -2263.1962 -912.1627 5.9292 -18.7882 50.2397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:26,24,21,20,19,25,22,23,18,16,17,7,8,15,10,11,9,5,14,6,12,13,4,2,3,1/E:(7,8)(10,11)(12,13)(15,16)/CRV:6.3,7.3,8.3,9.2,10.3,11.3,14.2,19.3,21.3,24.1/rA:55OO1ONCCCCCCCC3CC3C2C3C3C2CCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s15;s18;s19;s20;s16;s17;s21;s22s23;s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2485777 0.0964576 0.0850268 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= 298 298 298 298 300 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 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= 18453 LenP2D= 55485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 7.22D-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= 298 298 298 298 298 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1134.00496441217 -1134.04879894526 -0.043834533085 -1134.38293100552 -0.334132060258 -1132.87285243895 1.510078566568 -1134.38775426363 -1.514901824681 -1134.55372306066 -0.165968797028 -1134.55591462573 -0.002191565074 -1134.55665201098 -0.000737385250 -1134.55676035778 -0.000108346795 -1134.55679577703 -0.000035419257 -1134.55661792869 0.000177848341 -1134.55661812046 -0.000000191763 -1134.55661841913 -0.000000298673 -1134.55661885776 -0.000000438628 -1134.55661893548 -0.000000077719 -1134.55661893932 -0.000000003848 -1134.55661893953 -0.000000000205 -1134.55661893956 -0.000000000035 -1134.55661893956 0.000000000005 -1134.55661894 19 1.130447407229e+03 -7.319295265151e+03 2.716310092298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892485. IVT= 326484 IEndB= 326484 NGot= 4160749568 MDV= 2874087804 LenX= 2874087804 LenY= 2873986239 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.10310823e-01 1.41156406e+00 -8.83133351e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.024332068 -0.006867897 -0.010512118 0.020820257 0.000491262 0.029158103 -0.002105692 -0.031929937 0.006105009 0.006112757 -0.003831838 0.000335768 0.002050032 -0.008653621 -0.004732991 0.013880436 0.019715463 0.000276901 -0.006916764 0.011464841 0.003503974 -0.012438457 0.002057921 -0.007075982 0.020122354 -0.000119985 0.004445635 0.013039908 0.000722610 0.001041148 0.006751519 -0.008218302 -0.008182818 -0.013796384 0.005482568 -0.021033020 -0.016873336 0.007187400 0.001050471 -0.009010950 0.025990781 0.031385689 0.052338646 -0.032228914 -0.005332422 -0.005533217 0.005991432 -0.025507185 0.014066064 -0.021408521 0.004936824 -0.048343182 0.038086120 -0.002174252 0.007235570 -0.005034066 0.001410925 -0.007021071 -0.001091656 -0.004319057 0.002107189 -0.001945541 -0.000267927 -0.002798082 0.003126245 -0.011015918 0.005063996 -0.010511380 -0.000337483 0.002831170 -0.001559984 0.000654824 0.001278685 -0.009216520 -0.010782312 -0.002265461 0.000967434 -0.000884813 -0.004609142 0.002761283 0.002449002 -0.000967590 0.002546476 0.006708503 -0.003008679 0.004067456 -0.004485713 -0.001782342 0.005839526 0.004723139 -0.006047747 -0.001627813 -0.000175000 -0.001967124 0.005477310 -0.004022991 -0.004162825 -0.003370097 -0.002450972 0.002958195 -0.000165156 0.003046153 0.003777631 -0.003103680 -0.005150490 0.002306090 -0.003757358 0.005919871 0.000932870 -0.006003843 0.003808094 0.007032065 0.002047993 -0.000930972 0.000292687 0.006945356 0.014207928 -0.002945757 0.005897467 0.005177664 -0.001753232 0.002570091 0.007264133 0.001722715 0.007523877 -0.001484035 -0.003522774 0.001483780 0.006806692 -0.000610408 -0.005935886 0.001901728 0.003523528 -0.000913614 -0.005324167 0.001505869 0.008309377 -0.001682199 -0.003750816 0.001675363 0.007434555 -0.002295328 0.001755103 -0.006039237 0.002613701 -0.005871957 0.000851947 0.004272406 -0.002106025 -0.006657574 -0.000360448 -0.008066185 0.001629538 0.000555568 -0.004292025 -0.005369414 -0.005943690 -0.001271405 -0.004390035 -0.004321988 0.001524752 0.006046317 0.000292645 0.007393916 -0.001959442 0.052338646 0.010764213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1134.58298414599 -1134.58316443493 -0.000180288943 -1134.58316359919 0.000000835746 -1134.58310538214 0.000058217043 -1134.58309966357 0.000005718569 -1134.58310690583 -0.000007242257 -1134.58310688467 0.000000021162 -1134.58310691226 -0.000000027590 -1134.58310691690 -0.000000004643 -1134.58310691722 -0.000000000322 -1134.58310691728 -0.000000000060 -1134.58310691729 -0.000000000008 -1134.58310692 12 1.128745905079e+03 -7.233991617211e+03 2.674676692687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892485. IVT= 326484 IEndB= 326484 NGot= 4160749568 MDV= 2874087804 LenX= 2874087804 LenY= 2873986239 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.818023 -18.777477 -18.759793 -13.992057 -10.040645 -10.000331 -9.964848 -9.923793 -9.922861 -9.920935 -9.917058 -9.916046 -9.915108 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0.116893 0.123263 0.126904 0.131562 0.134978 0.139352 0.140923 0.141871 0.143848 0.145174 0.149952 0.151916 0.161505 0.163670 0.166218 0.171257 0.175134 0.176464 0.178740 0.182759 0.183608 0.191573 0.192265 0.197818 0.207786 0.211698 0.212877 0.214792 0.216227 0.221544 0.225681 0.232393 0.238782 0.241380 0.247477 0.249431 0.250581 0.256662 0.266627 0.270014 0.270734 0.274559 0.276697 0.279990 0.285123 0.288205 0.290961 0.298634 0.301488 0.304677 0.310450 0.314475 0.315209 0.322109 0.331384 0.333461 0.336003 0.337920 0.344317 0.349951 0.353517 0.358458 0.359192 0.360928 0.371665 0.375961 0.382674 0.391800 0.401047 0.401779 0.404119 0.408556 0.413782 0.416324 0.420525 0.422121 0.424763 0.428853 0.438626 0.446723 0.451789 0.456933 0.463468 0.467929 0.476329 0.484859 0.486206 0.491395 0.498019 0.499061 0.514866 0.516679 0.522559 0.542946 0.551007 0.553038 0.565948 0.581003 0.589446 0.604142 0.610178 0.620764 0.631110 0.642715 0.647450 0.663948 0.674583 0.680950 0.715010 0.745912 0.751165 0.753903 0.767535 0.791132 0.806765 0.819832 0.832642 0.842734 0.848418 0.850439 0.880292 0.884258 0.894607 0.908526 0.913292 0.920869 0.930126 0.937762 0.941568 0.950998 0.961657 0.978981 0.984845 0.989828 0.991754 0.995586 1.000251 1.019980 1.026874 1.029797 1.040114 1.049407 1.060587 1.064033 1.069218 1.073205 1.081395 1.087257 1.102033 1.113409 1.129965 1.134711 1.138642 1.156925 1.169933 1.182301 1.188882 1.205981 1.210165 1.213856 1.219516 1.225220 1.252440 1.259149 1.273738 1.285469 1.304809 1.347628 1.391837 1.439621 1.448064 1.468316 1.476570 1.518750 1.683069 1.722322 1.820888 1.847132 22.316176 22.423153 22.433857 22.473362 22.519065 22.563289 22.565458 22.579745 22.590113 22.602338 22.613383 22.631494 22.647351 22.652316 22.663138 22.666439 22.671830 22.677724 22.693356 22.708355 22.784423 22.878564 31.568354 41.517494 41.551938 41.584816 29.114535 29.117056 29.116949 22.048411 15.955399 15.958616 15.958817 15.956839 15.957546 15.958299 15.954154 15.958225 15.957867 15.950973 15.955843 15.955996 15.955848 15.951583 15.954311 15.957639 15.954392 15.958238 15.958338 15.957450 15.958797 15.957707 2.472695 2.650950 2.660753 1.622061 1.532417 1.501322 1.527097 1.616492 1.459047 1.546194 1.410529 1.601874 1.645222 1.633894 1.594645 1.701766 1.417373 1.458823 1.434489 1.454849 1.561668 1.279584 1.602388 1.489730 1.323916 1.215360 1.392785 1.275954 1.137082 0.836037 1.712701 1.306621 1.411269 1.720738 1.480618 0.915394 1.508893 1.373708 1.195090 1.191718 1.081552 1.213132 1.331042 1.273524 1.457822 1.048106 1.272819 1.313488 1.431819 1.296216 1.189469 1.429116 1.564906 1.467309 1.085071 1.397354 1.364062 1.686662 1.392457 1.026821 1.811259 1.490459 1.781920 2.124196 1.754419 1.353233 1.209504 1.750560 1.640335 1.820744 2.216741 1.505202 1.491825 1.715642 1.732462 1.961959 1.394791 1.564678 1.098382 1.060621 1.223643 1.250134 1.463943 1.087817 1.163175 1.444981 1.223140 1.387780 1.358166 1.231538 1.674534 1.255652 1.337139 1.062610 1.279393 1.272008 1.263849 1.232696 1.493400 1.517313 1.330430 0.922034 1.362039 1.377570 1.544238 0.898253 1.521586 1.560310 1.437679 1.559007 1.474594 1.752883 1.638137 1.345838 1.393037 1.336178 1.559572 1.582278 1.518679 1.432538 1.516662 1.343816 1.656272 1.524017 1.732131 1.443708 1.234567 1.352344 1.304074 1.366787 1.387263 1.515530 1.714149 1.618919 1.708757 1.215161 1.113989 1.448043 1.483268 1.610685 1.471386 1.447511 1.810805 1.915066 1.660157 1.642681 1.674442 1.817940 1.952108 1.695384 1.731844 1.880041 1.644823 1.819152 2.095193 1.702531 1.760685 2.068831 2.021632 2.096652 1.919692 2.143679 1.879806 1.922675 2.111318 2.195130 2.373081 2.111504 1.784317 2.152409 2.015548 2.030914 2.048581 1.854010 2.057052 2.329864 2.126000 1.746012 2.002491 2.384712 1.859274 2.075543 2.088172 1.873018 1.918818 1.915113 2.238902 1.891586 1.991043 2.414922 2.564689 1.983168 2.359749 1.918582 1.971686 2.080250 2.577875 2.405377 1.875766 2.272175 2.238697 2.367776 2.404977 2.676578 2.503677 2.387821 2.726564 2.807632 2.701400 3.127646 2.913928 2.921629 2.980834 2.875588 3.111701 2.899034 3.058861 3.025231 2.858968 3.080710 2.975193 3.096409 3.070213 3.079894 2.496505 3.018334 3.008253 2.921242 2.884729 2.826046 3.004604 2.856191 2.608371 2.920880 2.573172 2.810302 2.640623 2.760549 2.593991 2.555849 2.675197 2.659021 2.805304 2.546948 2.672924 2.712767 2.728672 2.955043 2.794457 2.798515 3.031035 3.194092 2.904943 3.172198 2.852470 2.796036 2.872049 3.095385 2.979332 2.811400 3.083421 3.131115 5.113054 4.473927 5.070894 5.239432 57.404796 57.394981 57.415425 57.390122 57.410947 57.406419 57.407035 57.405104 57.408313 57.407172 57.398420 57.399131 57.390288 57.392168 57.385016 57.382839 57.379392 57.377161 57.397047 57.388244 57.382083 57.448248 80.069976 105.846679 105.842322 105.842578 1.128745905079D+03 PT10893.900S 2017-05-24T11:24:08.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 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 1.13229 0.85931 0.94327 0.90051 1.15977 1.12030 1.17946 0.33677 0.27773 0.33088 1.13249 0.85916 0.97470 0.84874 1.14618 1.16005 1.08961 0.30558 0.39357 0.27719 1.13229 0.85942 0.94160 0.92658 1.35778 1.14045 0.96633 0.52409 0.38100 0.19897 1.15948 0.83067 0.84324 0.74447 1.10508 0.99102 0.89968 0.27337 0.12624 0.01327 1.17428 0.81408 0.72241 0.57192 0.90477 0.87732 0.85383 0.16041 0.09783 0.01145 1.17437 0.81398 0.74430 0.55353 0.76497 0.85721 0.95459 0.00478 0.00391 0.13397 1.17425 0.81419 0.72300 0.61454 0.86080 0.89234 0.92910 0.06181 0.16131 0.25943 1.17423 0.81419 0.72120 0.62379 0.89988 0.90087 0.88489 0.15130 0.16103 0.15913 1.17428 0.81411 0.73286 0.61219 0.85241 0.92381 0.88266 0.15275 0.19868 0.15653 1.17428 0.81418 0.73143 0.60044 0.90035 0.79450 0.95680 0.15056 0.08279 0.26227 1.17428 0.81417 0.73084 0.60645 0.88327 0.93545 0.83410 0.16333 0.21803 0.11446 1.17454 0.81375 0.80329 0.24573 0.88128 0.79551 0.80032 0.06464 0.11987 0.14529 1.17431 0.81365 0.73962 0.63059 0.88789 0.86055 0.83289 0.00255 0.10044 -0.00606 1.17431 0.81377 0.75512 0.38029 0.83135 0.89582 0.90328 0.14146 -0.12908 -0.18551 1.17439 0.81362 0.74095 0.24400 0.90387 0.87138 0.82978 0.03848 0.14477 0.22473 1.17432 0.81393 0.75264 0.53991 0.79736 0.92931 0.92115 0.22195 0.20458 0.04287 1.17431 0.81398 0.75190 0.54128 0.79319 0.89988 0.95586 0.21327 0.08313 0.17549 1.17451 0.81362 0.74777 0.34926 0.90886 0.86006 0.78877 0.12274 0.16372 0.17719 1.17421 0.81420 0.72934 0.62209 0.87183 0.90903 0.92800 0.09822 0.17228 0.17127 1.17427 0.81422 0.72738 0.60141 0.87011 0.90443 0.89612 0.06218 0.15632 0.14943 1.17427 0.81422 0.72586 0.60045 0.87584 0.89383 0.90341 0.06733 0.15063 0.14488 1.17437 0.81409 0.75477 0.51200 0.79120 0.90020 0.93628 0.21316 0.00415 0.14924 1.17438 0.81409 0.75496 0.51412 0.79241 0.91715 0.91652 0.22323 0.17482 -0.04750 1.17426 0.81426 0.72585 0.59090 0.87391 0.89964 0.90183 0.06876 0.15322 0.16450 1.17438 0.81412 0.75591 0.52069 0.78892 0.90471 0.93137 0.19064 0.08058 0.08683 1.17422 0.81434 0.72660 0.67069 0.89145 0.90778 0.92423 0.16429 0.19601 0.22860 0.52033 0.23747 0.52144 0.23129 0.51890 0.25799 0.52004 0.25446 0.51838 0.23024 0.51984 0.26242 0.51675 0.21950 0.51823 0.22636 0.52106 0.24760 0.52116 0.24241 0.52054 0.23779 0.52171 0.24458 0.49196 0.15083 0.51762 0.22817 0.51505 0.20028 0.51327 0.24427 0.51287 0.24528 0.51689 0.26341 0.51755 0.27308 0.51881 0.28930 0.51861 0.28890 0.52120 0.24765 0.52062 0.24619 0.51918 0.28010 0.51906 0.27780 0.52071 0.24652 0.51570 0.26379 0.51547 0.27224 0.51556 0.27318 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 O O O N C C C C C C C C C C C C C C C C C C C C C C 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 -0.240272 -0.187277 -0.428516 0.013496 -0.188285 -0.005626 -0.490755 -0.490502 -0.500280 -0.467604 -0.474381 0.155795 -0.036438 0.419205 0.014036 -0.398019 -0.402305 -0.106499 -0.490452 -0.355883 -0.350739 -0.249458 -0.234169 -0.367133 -0.248161 -0.698195 0.242199 0.247273 0.223112 0.225508 0.251377 0.217745 0.263757 0.255416 0.231344 0.236429 0.241669 0.233708 0.357209 0.254208 0.284670 0.242455 0.241848 0.219702 0.209370 0.191889 0.192499 0.231147 0.233189 0.200721 0.203138 0.232769 0.220515 0.212291 0.211260 0.00000 -10.00033 -9.96485 -9.92379 -9.92286 -9.92093 -9.91706 -9.91605 -9.91511 -9.91222 -9.90470 -9.90439 -9.90344 -9.90310 -9.90247 -9.90215 -9.89998 -9.89895 -9.89346 -9.89243 -9.89226 -9.88229 -1.02568 -0.95262 -0.92835 -0.85589 -0.77753 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0.19109 1.17425 0.81421 0.72728 0.63756 0.86432 0.89987 0.92349 0.09274 0.16890 0.17381 1.17432 0.81424 0.72645 0.61660 0.85783 0.89789 0.89301 0.06253 0.15385 0.15937 1.17431 0.81425 0.72456 0.61389 0.86799 0.88575 0.89812 0.06270 0.14665 0.14940 1.17441 0.81413 0.75448 0.52469 0.80271 0.87256 0.93005 0.18413 0.03608 0.14253 1.17441 0.81413 0.75464 0.52805 0.80504 0.89083 0.90884 0.21987 0.17713 -0.04500 1.17431 0.81428 0.72416 0.61013 0.86285 0.89061 0.89666 0.07011 0.14951 0.16641 1.17443 0.81416 0.75557 0.53622 0.79830 0.87897 0.92341 0.17716 0.10629 0.07761 1.17426 0.81436 0.72490 0.68489 0.88534 0.89681 0.91723 0.17164 0.19417 0.23081 0.51667 0.24720 0.51502 0.23282 0.51436 0.27021 0.51477 0.27033 0.51336 0.23905 0.51507 0.27571 0.51221 0.24340 0.51528 0.23420 0.51745 0.25202 0.51723 0.25470 0.51679 0.23973 0.51777 0.25665 0.47299 0.16043 0.51353 0.24288 0.51180 0.21788 0.50796 0.25629 0.50698 0.25435 0.51276 0.27027 0.51336 0.28155 0.51335 0.30015 0.51316 0.29764 0.51631 0.25926 0.51604 0.25781 0.51399 0.28925 0.51388 0.28634 0.51604 0.25661 0.51123 0.27051 0.51080 0.27852 0.51088 0.27988 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 O O O N C C C C C C C C C C C C C C C C C C C C C C 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 -0.254065 -0.251381 -0.447997 0.001868 -0.180040 -0.012932 -0.461281 -0.458365 -0.485428 -0.443759 -0.454930 0.174867 -0.053591 0.416530 0.045118 -0.386864 -0.391119 -0.090570 -0.476426 -0.356085 -0.337613 -0.235787 -0.227935 -0.359033 -0.242117 -0.694399 0.236126 0.252157 0.215437 0.214902 0.247594 0.209213 0.244394 0.250515 0.230528 0.228072 0.243477 0.225571 0.366576 0.243588 0.270317 0.235752 0.238668 0.216978 0.205092 0.186506 0.189202 0.224434 0.226153 0.196763 0.199787 0.227347 0.218264 0.210679 0.209240 0.00000 -1.85963570e-01 1.47823338e+00 -1.04597416e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4727 3.7573 -2.6586 4.6270 -150.9236 -148.4366 -154.3693 -1.6109 -1.1591 4.4680 0.3196 2.8066 -3.1261 -1.6109 -1.1591 4.4680 -48.2981 -32.2381 -2.4053 64.8417 39.2612 10.2442 17.2789 -12.6916 -9.2860 -10.0709 -13016.1792 -3776.2464 -1818.1820 369.2249 -28.0486 117.3597 52.8254 -50.2064 22.6492 -2706.0790 -2388.1280 -918.9645 0.5127 -8.0664 68.3288 0 -1134.5831069 3.147E-9 6.417E-5 0.2375803,2.0866066,-2.3241869,-1.1976688,-0.8617359,3.3218253 C01 [X(C22H29N1O3)] -0.1859636 1.4782334 -1.0459742 @ -0.000212161 -0.000176789 -0.000116874 -0.000098977 -0.000114535 -0.000211553 -0.000016926 0.000132722 0.000106786 -0.000002832 -0.000004198 0.000074541 -0.000081388 0.000017916 0.000015951 0.000336409 0.000256178 0.000052547 -0.000000206 -0.000023931 -0.000009422 0.000026979 0.000053514 0.000033856 -0.000014994 -0.000047145 -0.000075405 -0.000029143 -0.000018046 -0.000022210 -0.000029784 0.000018341 0.000007936 0.000078636 0.000124474 0.000345208 0.000010096 -0.000146689 -0.000113733 0.000091846 -0.000096135 -0.000099806 -0.000081164 0.000050337 0.000054661 -0.000038475 0.000065099 0.000072321 -0.000054867 0.000100125 0.000059868 0.000053511 -0.000058089 0.000019965 0.000007118 -0.000021113 0.000029963 0.000015569 0.000022126 0.000007373 0.000013848 -0.000018641 0.000003921 -0.000016648 0.000034808 -0.000022866 0.000019494 -0.000009733 -0.000048730 -0.000028140 0.000007091 -0.000010110 0.000002976 -0.000031721 0.000024248 0.000013385 -0.000000418 0.000009723 0.000031427 -0.000003596 -0.000015107 -0.000031500 0.000002021 -0.000031415 0.000009302 -0.000019618 0.000025379 0.000007106 -0.000004947 -0.000003531 0.000003307 0.000002125 0.000000488 -0.000005801 -0.000044144 -0.000013290 0.000005791 0.000013214 0.000010673 -0.000016815 -0.000005601 0.000012711 0.000009591 0.000019762 0.000029050 -0.000003364 0.000017225 -0.000014590 0.000014175 0.000011253 -0.000032442 -0.000004328 -0.000002291 0.000011735 -0.000012875 -0.000031063 -0.000039505 0.000019777 -0.000026026 -0.000019872 -0.000000559 -0.000008921 -0.000026159 -0.000012422 0.000001926 -0.000007132 0.000021003 -0.000006439 -0.000029951 -0.000001853 0.000007434 -0.000013831 -0.000007560 -0.000004725 0.000010287 -0.000004390 -0.000017375 -0.000002848 0.000000299 -0.000009448 -0.000019197 0.000012112 -0.000027254 -0.000003945 -0.000008481 -0.000001536 -0.000020322 -0.000003014 0.000003207 0.000016688 0.000003566 0.000017890 -0.000003551 0.000010710 0.000015414 -0.000002564 0.000011366 0.000005004 0.000009655 0.000001231 -0.000002959 -0.000020085 -0.000011963 -0.000016082 0.000004510 326.24029999999976 AuxInfo=1/0/N:26,24,21,20,19,25,22,23,18,16,17,7,8,15,10,11,9,5,14,6,12,13,4,2,3,1/E:(7,8)(10,11)(12,13)(15,16)/CRV:6.3,7.3,8.3,9.2,10.3,11.3,14.2,19.3,21.3,24.1/rA:55OO1ONCCCCCCCC3CC3C2C3C3C2CCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s15;s18;s19;s20;s16;s17;s21;s22s23;s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000056510 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C22H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:26,24,21,20,19,25,22,23,18,16,17,7,8,15,10,11,9,5,14,6,12,13,4,2,3,1/E:(7,8)(10,11)(12,13)(15,16)/CRV:6.3,7.3,8.3,9.2,10.3,11.3,14.2,19.3,21.3,24.1/rA:55OO1ONCCCCCCCC3CC3C2C3C3C2CCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s15;s18;s19;s20;s16;s17;s21;s22s23;s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22816.inp" -scrdir="/scratch/" chk=000056510-Freq.chk nprocshared=8 mem=31GB #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 000056510 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000498 0.000085 0.073896 0.023323 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.088902e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2295.9859547857 318 740 318 96 96 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 C22H29NO3 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 0 326.24029999999976 AuxInfo=1/0/N:26,24,21,20,19,25,22,23,18,16,17,7,8,15,10,11,9,5,14,6,12,13,4,2,3,1/E:(7,8)(10,11)(12,13)(15,16)/CRV:6.3,7.3,8.3,9.2,10.3,11.3,14.2,19.3,21.3,24.1/rA:55OO1ONCCCCCCCC3CC3C2C3C3C2CCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s5;s4s6;s4s7;s4s8;s1s2;s3s12;s13;s13;s14;s14;s15;s18;s19;s20;s16;s17;s21;s22s23;s24;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s3;s16;s17;s19;s19;s20;s20;s21;s21;s22;s23;s24;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2485777 0.0964576 0.0850268 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= 18453 LenP2D= 55485. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 7.22D-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= 298 298 298 298 298 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1134.06697927488 -1134.07052070192 -0.003541427036 -1134.38964487475 -0.319124172836 -1134.41052727882 -0.020882404064 -1134.55764697653 -0.147119697706 -1134.58130431998 -0.023657343459 -1134.58204812690 -0.000743806920 -1134.58308918773 -0.001041060827 -1134.58313832208 -0.000049134351 -1134.58310143042 0.000036891664 -1134.58309952506 0.000001905361 -1134.58310274556 -0.000003220505 -1134.58310273731 0.000000008254 -1134.58310285555 -0.000000118240 -1134.58310286425 -0.000000008702 -1134.58310286444 -0.000000000189 -1134.58310286450 -0.000000000065 -1134.58310286454 -0.000000000037 -1134.58310286 18 1.128746021176e+03 -7.233992004787e+03 2.674676925960e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1302893017. IVT= 327016 IEndB= 327016 NGot= 4160749568 MDV= 2874087272 LenX= 2874087272 LenY= 2873985707 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 4160748696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1302582203. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 3.38D+02 6.79D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 1.11D+02 2.08D+00. 165 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 3.85D-01 4.93D-02. 165 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 1.33D-04 8.45D-04. 91 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 2.16D-08 1.23D-05. 6 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 2.30D-12 1.67D-07. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 1.16D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 760 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.863 -23.961 238.682 -4.709 -7.633 230.260 395.544 -71.665 404.146 -23.514 -0.915 444.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5405.700S 2017-05-24T11:36:31.000+02:00 -18.81803 -18.77748 -18.75979 -13.99205 -10.04065 -10.00033 -9.96485 -9.92378 -9.92286 -9.92094 -9.91705 -9.91605 -9.91511 -9.91221 -9.90470 -9.90439 -9.90344 -9.90309 -9.90247 -9.90216 -9.89998 -9.89895 -9.89346 -9.89243 -9.89226 -9.88229 -1.02569 -0.95262 -0.92835 -0.85589 -0.77752 -0.74110 -0.73640 -0.72007 -0.70102 -0.68784 -0.67950 -0.67219 -0.66582 -0.64052 -0.61325 -0.58852 -0.56495 -0.55951 -0.55133 -0.54399 -0.53688 -0.51844 -0.51788 -0.48604 -0.47813 -0.46300 -0.45911 -0.45228 -0.44590 -0.43049 -0.42682 -0.42055 -0.41555 -0.40358 -0.39605 -0.39471 -0.38662 -0.37832 -0.37258 -0.36959 -0.36601 -0.36385 -0.36216 -0.35292 -0.34695 -0.34444 -0.34011 -0.33508 -0.32371 -0.32171 -0.32132 -0.31074 -0.30995 -0.30337 -0.29977 -0.29745 -0.29166 -0.28964 -0.28699 -0.27971 -0.27747 -0.27136 -0.27063 -0.25980 -0.24309 -0.22689 -0.22173 -0.21957 -0.21498 -0.16712 -0.06259 -0.04021 -0.03177 -0.00150 0.02007 0.03787 0.05622 0.07474 0.07802 0.08455 0.08975 0.09769 0.09923 0.10180 0.10452 0.10993 0.11295 0.11613 0.11690 0.12326 0.12690 0.13156 0.13498 0.13935 0.14092 0.14187 0.14385 0.14517 0.14995 0.15192 0.16150 0.16367 0.16622 0.17126 0.17513 0.17646 0.17874 0.18276 0.18361 0.19157 0.19226 0.19782 0.20779 0.21170 0.21288 0.21479 0.21623 0.22154 0.22571 0.23239 0.23878 0.24138 0.24748 0.24944 0.25059 0.25668 0.26663 0.27001 0.27074 0.27456 0.27670 0.27999 0.28512 0.28821 0.29097 0.29863 0.30149 0.30468 0.31045 0.31448 0.31521 0.32210 0.33139 0.33346 0.33601 0.33792 0.34432 0.34995 0.35351 0.35845 0.35919 0.36093 0.37167 0.37598 0.38267 0.39180 0.40105 0.40177 0.40410 0.40855 0.41377 0.41632 0.42053 0.42212 0.42476 0.42886 0.43864 0.44674 0.45180 0.45694 0.46346 0.46794 0.47635 0.48486 0.48622 0.49139 0.49803 0.49906 0.51491 0.51669 0.52255 0.54293 0.55100 0.55304 0.56595 0.58102 0.58948 0.60414 0.61019 0.62076 0.63112 0.64274 0.64746 0.66396 0.67458 0.68096 0.71503 0.74590 0.75116 0.75389 0.76753 0.79114 0.80676 0.81982 0.83264 0.84274 0.84842 0.85043 0.88030 0.88426 0.89460 0.90853 0.91329 0.92087 0.93012 0.93777 0.94158 0.95100 0.96167 0.97898 0.98485 0.98983 0.99176 0.99559 1.00025 1.01999 1.02688 1.02980 1.04013 1.04943 1.06059 1.06403 1.06922 1.07321 1.08140 1.08725 1.10203 1.11341 1.12996 1.13471 1.13864 1.15692 1.16992 1.18230 1.18888 1.20598 1.21016 1.21384 1.21951 1.22523 1.25244 1.25914 1.27375 1.28546 1.30481 1.34764 1.39183 1.43964 1.44806 1.46832 1.47657 1.51874 1.68307 1.72233 1.82088 1.84712 22.31618 22.42316 22.43386 22.47337 22.51907 22.56329 22.56546 22.57974 22.59012 22.60234 22.61339 22.63150 22.64735 22.65232 22.66314 22.66644 22.67183 22.67772 22.69336 22.70836 22.78443 22.87858 31.56836 41.51749 41.55193 41.58481 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 O O O N C C C C C C C C C C C C C C C C C C C C C C 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 -0.254089 -0.251354 -0.447953 0.001858 -0.180196 -0.012778 -0.461335 -0.458363 -0.485317 -0.443707 -0.454981 0.174926 -0.053859 0.416640 0.045124 -0.386942 -0.391111 -0.090559 -0.476429 -0.356117 -0.337651 -0.235747 -0.227925 -0.358976 -0.242137 -0.694446 0.236137 0.252147 0.215454 0.214931 0.247604 0.209211 0.244358 0.250472 0.230530 0.228051 0.243484 0.225589 0.366584 0.243624 0.270313 0.235760 0.238674 0.216998 0.205102 0.186519 0.189210 0.224417 0.226152 0.196754 0.199780 0.227361 0.218268 0.210688 0.209250 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C C C C C C C C C C C C C C C C -0.254089 -0.251354 -0.081369 0.001858 0.055941 0.239369 -0.030949 -0.001548 0.009513 0.014874 0.014091 0.174926 -0.053859 0.416640 0.045124 -0.143318 -0.120798 -0.090559 -0.001995 0.065983 0.038078 -0.011330 -0.001773 0.037558 -0.014776 -0.056240 0.00000 2.52053868e-01 -1.48412821e+00 -1.02392132e+00 2.70862603e+02 -2.39611042e+01 2.38681662e+02 -4.70934221e+00 -7.63315639e+00 2.30259587e+02 -9.3608 -3.3750 -0.0007 0.0001 0.0006 5.4047 13.6829 20.4430 20.9547 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5169 19.8947 20.6157 30.9013 33.3766 36.7146 48.9435 63.2895 70.3834 77.3254 86.3568 101.1898 124.0884 130.5959 153.5663 194.9169 206.2883 215.1914 231.0322 259.1804 267.5945 274.2524 288.2193 311.4201 322.6816 355.9701 373.6453 395.3736 402.4986 405.8985 408.1867 425.3969 436.7674 479.0162 500.7781 527.1518 537.2995 573.0698 597.8823 603.1391 615.8403 639.0363 693.2009 703.1024 724.2657 733.5361 747.5177 749.2401 772.7779 788.2347 808.4774 814.3991 832.4034 833.9595 857.5961 874.0548 877.9765 887.6669 906.6961 916.0315 936.8409 939.5229 955.3255 956.3448 980.7675 984.2818 990.5279 990.9121 997.0643 997.5249 1000.5729 1020.9652 1026.8658 1043.1388 1053.8195 1076.2094 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