Gaussian 09 GINC-KIMIK2026 CBGUSER 000209871 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 330.2768999999998 0 1 AuxInfo=1/0/N:18,19,22,27,20,25,23,15,16,7,8,12,14,24,11,6,13,17,26,21,9,5,10,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2/rA:58NNN2C3C3CCCC3C3CCCC3C3CC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s5;s4;s1s7;s5;s2s9;s1;s2;s11;s9;s10;s12;s14;s13;s13;s15s17;s16;s17;s21;s3s21;s23;s3s25;s26;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s22;s22;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29356.inp" -scrdir="/scratch/" chk=000209871.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 000209871 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 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 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 21 21 22 22 22 23 23 24 25 25 26 27 27 27 6 8 11 4 10 12 24 26 5 7 6 9 28 29 8 30 31 32 33 10 14 15 13 34 35 16 36 37 18 19 38 17 39 20 40 21 41 42 20 22 43 44 45 46 47 48 49 23 24 50 51 52 25 53 54 26 55 27 56 57 58 1.5077 1.5021 1.5005 1.4107 1.4153 1.4691 1.3566 1.3631 1.3898 1.4849 1.4873 1.4381 1.1143 1.117 1.5465 1.1132 1.1051 1.111 1.111 1.4391 1.4054 1.4068 1.5509 1.1109 1.1112 1.5433 1.1152 1.1136 1.5312 1.5347 1.1187 1.3895 1.0861 1.3837 1.0849 1.4973 1.1115 1.1097 1.4243 1.4964 1.0939 1.0936 1.1001 1.095 1.0959 1.0944 1.0883 1.4039 1.409 1.0987 1.099 1.0972 1.3931 1.0896 1.0966 1.4122 1.0868 1.4928 1.1034 1.099 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 6 6 8 4 4 10 24 2 2 5 4 4 6 1 1 1 5 5 28 4 4 4 8 8 30 1 1 1 7 7 32 5 5 10 2 2 9 1 1 1 13 13 34 2 2 2 16 16 36 11 11 11 18 18 19 9 9 17 10 10 20 12 12 12 21 21 41 14 14 20 13 13 13 43 43 44 13 13 13 46 46 47 15 15 17 16 16 23 17 17 17 50 50 51 21 21 25 3 3 21 23 23 26 3 3 25 26 26 26 56 56 57 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 8 11 11 10 12 12 26 5 7 7 6 9 9 5 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 10 14 14 9 15 15 13 34 35 34 35 35 16 36 37 36 37 37 18 19 38 19 38 38 17 39 39 20 40 40 21 41 42 41 42 42 20 22 22 43 44 45 44 45 45 46 47 48 47 48 48 17 49 49 23 24 24 50 51 52 51 52 52 25 53 53 21 54 54 26 55 55 25 27 27 56 57 58 57 58 58 112.4249 110.5468 110.2514 107.7474 126.3217 125.3916 118.5072 109.6306 126.8233 123.5209 123.1332 107.9225 128.9442 111.339 112.9078 106.1073 109.4616 109.7338 107.1251 108.416 109.3681 112.6124 109.4438 110.0119 106.9508 109.841 108.0864 112.8718 108.9887 109.465 107.4875 106.807 133.8176 119.3754 107.8359 130.6962 121.4561 110.1878 112.7343 108.7505 109.849 108.7598 106.4161 111.2907 109.1098 109.4197 110.1112 110.3482 106.4334 110.992 109.3807 108.7815 110.9306 108.2879 108.3989 119.0098 119.521 121.4691 117.6688 120.9412 121.3899 110.4502 109.7579 110.0404 110.9359 111.0367 104.4667 120.7968 120.7281 118.4751 112.0568 111.561 110.2016 107.8315 107.1791 107.8111 111.8302 110.8535 111.7913 107.0407 107.7375 107.346 121.6925 119.6963 118.6112 121.3819 120.7457 117.8714 111.2426 111.1259 112.6388 107.4315 107.0872 107.0408 119.7419 120.1884 120.0695 123.0534 115.7067 121.2399 119.0643 120.7428 120.1929 121.7618 117.156 121.0822 111.8211 111.3487 111.4153 107.0366 107.0859 107.8927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 10 10 12 12 4 4 12 12 4 4 4 10 10 10 26 26 24 24 2 2 7 7 2 2 2 5 5 5 4 4 4 9 9 9 4 4 6 6 4 4 4 30 30 30 31 31 31 5 5 14 14 5 5 10 10 2 2 9 9 1 1 1 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 11 11 11 19 19 19 38 38 38 11 11 11 18 18 18 38 38 38 9 9 39 39 10 10 40 40 12 12 41 41 42 42 14 14 22 22 14 14 14 20 20 20 16 16 24 24 16 16 23 23 21 21 53 53 23 23 55 55 3 3 3 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 26 26 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 4 4 4 4 10 10 10 10 12 12 12 12 12 12 24 24 26 26 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 5 28 29 5 28 29 7 32 33 7 32 33 13 34 35 13 34 35 5 7 5 7 9 15 9 15 16 36 37 16 36 37 21 54 25 27 6 9 6 9 8 30 31 8 30 31 1 28 29 1 28 29 10 14 10 14 1 32 33 1 32 33 1 32 33 2 15 2 15 17 39 17 39 20 40 20 40 18 19 38 18 19 38 18 19 38 21 41 42 21 41 42 21 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 20 22 20 22 17 49 17 49 23 24 23 24 23 24 15 49 15 49 50 51 52 50 51 52 25 53 25 53 3 54 3 54 26 55 26 55 3 27 3 27 56 57 58 56 57 58 41.5692 -82.0321 160.9183 165.2505 41.6492 -75.4004 -65.3197 175.8812 57.1397 170.8346 52.0355 -66.7059 74.2143 -48.8997 -166.6637 -160.8598 76.0263 -41.7377 2.4028 -179.382 174.3077 -7.4772 -2.3013 178.9669 -174.3012 6.967 -88.5179 149.7754 33.6967 82.0129 -39.6937 -155.7725 -0.0891 179.8151 0.0168 -179.9446 178.3406 -1.5346 0.0544 -179.8208 160.5758 -80.1529 38.6104 -21.4407 97.8305 -143.4061 -9.3193 116.2207 -126.486 170.528 -63.932 53.3613 0.0869 -179.9449 -179.7787 0.1895 52.1447 170.387 -72.3115 -67.0789 51.1634 168.4649 175.6873 -66.0704 51.2312 1.3726 -179.7545 -178.601 0.2718 179.7538 -0.3887 -0.2812 179.5763 178.5173 -1.3543 -0.0674 -179.939 67.0691 -170.2068 -51.9753 -168.1464 -45.4223 72.8092 -52.0473 70.6768 -171.0917 -179.947 -57.3209 57.1087 -58.8245 63.8015 178.2312 58.3769 -178.997 -64.5674 64.8824 -174.0961 -54.3704 -56.9409 64.0807 -176.1937 -175.777 -54.7555 64.9702 -60.1235 -179.4913 60.7803 62.6371 -56.7306 -176.459 -178.5936 62.0387 -57.6897 0.0993 -179.9775 -179.7553 0.1679 -0.1218 179.9556 179.7492 -0.1735 -91.0075 88.6223 147.058 -33.3122 31.3543 -149.0158 0.1092 -179.9674 -179.8158 0.1077 121.0672 -119.2788 0.8231 -59.0078 60.6462 -179.2519 179.6291 -0.486 -0.011 179.8739 -179.556 0.5449 0.0865 -179.8126 -0.0557 179.8765 -179.9407 -0.0085 0.0547 -179.9854 -179.8779 0.0821 -0.4735 119.2192 -120.2745 179.5648 -60.7426 59.7637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 342 348 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 58 58 58 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= 25200 NPrTT= 126913 LenC2= 19735 LenP2D= 59163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.64D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00227 0.00250 0.00314 0.00323 0.00381 0.00492 0.00700 0.00768 0.00801 0.00851 0.01022 0.01314 0.01340 0.01457 0.01520 0.01544 0.01670 0.01691 0.01728 0.01799 0.01950 0.01984 0.02039 0.02045 0.02059 0.02114 0.02125 0.02131 0.02169 0.02179 0.02251 0.02716 0.03371 0.03591 0.04047 0.04207 0.04261 0.04340 0.04805 0.04856 0.04969 0.05358 0.05385 0.05429 0.05436 0.05519 0.05538 0.05570 0.05634 0.06130 0.06693 0.07160 0.07189 0.07286 0.07421 0.08311 0.08704 0.08964 0.09123 0.09337 0.09492 0.09803 0.10059 0.11862 0.12704 0.12883 0.12937 0.15377 0.15983 0.15986 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16014 0.16045 0.16069 0.16145 0.16238 0.16660 0.16811 0.17155 0.17935 0.20561 0.22057 0.22215 0.22319 0.22460 0.22990 0.23454 0.23647 0.24270 0.24613 0.24696 0.24797 0.24968 0.24984 0.25004 0.25057 0.25293 0.26866 0.27457 0.28444 0.28727 0.29446 0.30071 0.31141 0.31678 0.31879 0.32034 0.32074 0.32229 0.32262 0.32314 0.32450 0.32472 0.32500 0.32561 0.32634 0.32705 0.32755 0.33108 0.33120 0.33136 0.33315 0.33734 0.33797 0.33805 0.33823 0.33908 0.34017 0.34058 0.34204 0.34250 0.34307 0.34330 0.34573 0.34692 0.34892 0.35013 0.35195 0.35215 0.35379 0.35419 0.35917 0.36026 0.37603 0.40742 0.40821 0.41676 0.41920 0.42716 0.43464 0.44056 0.44417 0.44736 0.46044 0.46568 0.48654 0.51250 0.52996 RFO step: Lambda=-2.14783860D-08. 1 2 0.00098675 0.00000047 0.00000026 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 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 2.81602 2.80535 2.80150 2.66585 2.65949 2.76549 2.57913 2.59027 2.62942 2.83720 2.84732 2.73510 2.12417 2.09155 2.92850 2.09480 2.09641 2.08834 2.11846 2.72302 2.68361 2.66683 2.93111 2.12261 2.09509 2.95121 2.08956 2.08733 2.91892 2.92243 2.09681 2.66767 2.07296 2.66340 2.07103 2.86498 2.08940 2.09095 2.70528 2.87410 2.09359 2.08990 2.08582 2.09295 2.08899 2.09141 2.07339 2.68228 2.67872 2.09168 2.09166 2.08618 2.66272 2.07352 2.07572 2.68615 2.07002 2.86280 2.08016 2.09036 2.09035 1.96208 1.95934 1.96518 1.88591 2.20650 2.18670 2.06391 1.91599 2.20313 2.16399 2.13681 1.87551 2.27066 1.93593 1.93109 1.89412 1.92406 1.91967 1.85713 1.88119 1.93745 1.95784 1.90685 1.90485 1.87522 1.94093 1.88556 1.95229 1.91018 1.89774 1.87571 1.86310 2.34166 2.07842 1.88410 2.27532 2.12374 1.99244 1.94243 1.87962 1.89511 1.88252 1.86668 1.97074 1.90417 1.90316 1.90670 1.91113 1.86494 1.94073 1.91172 1.89601 1.94597 1.89012 1.87743 2.09494 2.09925 2.08900 2.05514 2.12716 2.10087 1.94690 1.89127 1.89261 1.92881 1.93293 1.86895 2.08323 2.11270 2.08726 1.92802 1.93978 1.92929 1.88271 1.88021 1.90216 1.93318 1.93497 1.94787 1.87852 1.88323 1.88352 2.13090 2.07979 2.07250 2.13145 2.11752 2.03352 1.94544 1.94541 1.94478 1.86803 1.87837 1.87808 2.09163 2.09468 2.09682 2.17378 2.01472 2.09464 2.08771 2.10731 2.08816 2.11578 2.04369 2.12371 1.91002 1.94306 1.94319 1.89720 1.89781 1.87129 0.77582 -1.36519 2.88653 3.01284 0.87183 -1.15963 -1.16271 3.02392 0.96294 2.88653 0.78997 -1.27100 1.18635 -0.96640 -3.00713 -2.86146 1.26898 -0.77175 0.01803 -3.13650 3.06644 -0.08809 -0.01584 3.13387 -3.06558 0.08413 -1.61253 2.54702 0.51604 1.42047 -0.70317 -2.73414 -0.00160 3.13115 -0.00622 3.14009 3.10915 -0.01281 -0.01986 3.14137 2.85124 -1.34429 0.75387 -0.30503 1.78262 -2.40240 -0.19982 1.94525 -2.29538 2.91728 -1.22083 0.82172 0.00285 3.14045 -3.11707 0.02053 0.86427 2.94619 -1.29281 -1.24268 0.83924 2.88342 2.99474 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0.00011 0.00007 -0.00011 -0.00003 -0.00008 0.00004 -0.00004 0.00002 -0.00003 0.00001 -0.00001 0.00008 -0.00005 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00004 0.00003 -0.00004 -0.00001 0.00003 0.00005 0.00006 -0.00010 0.00001 -0.00002 0.00001 0.00007 -0.00003 0.00005 0.00004 -0.00009 -0.00005 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00004 -0.00002 -0.00005 -0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00004 0.00002 -0.00005 -0.00008 0.00003 -0.00072 -0.00083 -0.00074 -0.00015 -0.00026 -0.00017 0.00040 0.00040 0.00042 -0.00016 -0.00015 -0.00014 -0.00021 -0.00017 -0.00019 0.00044 0.00047 0.00046 -0.00002 0.00002 -0.00081 -0.00076 -0.00012 0.00000 0.00065 0.00077 0.00096 0.00099 0.00102 0.00005 0.00008 0.00011 0.00007 -0.00006 0.00003 -0.00008 0.00012 0.00016 0.00008 0.00012 -0.00048 -0.00049 -0.00044 -0.00044 -0.00045 -0.00040 0.00058 0.00080 0.00059 0.00053 0.00075 0.00054 -0.00023 -0.00019 -0.00018 -0.00015 0.00015 0.00017 0.00003 0.00019 0.00020 0.00007 0.00015 0.00017 0.00003 0.00022 0.00011 0.00019 0.00008 -0.00012 -0.00006 -0.00008 -0.00002 -0.00017 -0.00015 -0.00003 -0.00001 -0.00013 -0.00010 -0.00016 -0.00004 -0.00002 -0.00008 -0.00021 -0.00018 -0.00024 -0.00010 -0.00007 -0.00017 -0.00014 -0.00010 -0.00021 -0.00016 -0.00013 -0.00023 -0.00017 -0.00009 -0.00014 -0.00017 -0.00009 -0.00014 -0.00015 -0.00007 -0.00012 -0.00005 -0.00008 -0.00003 0.00002 -0.00001 0.00005 0.00001 -0.00002 0.00003 0.00004 0.00012 -0.00002 0.00006 0.00000 0.00001 -0.00003 -0.00002 0.00016 0.00017 0.00016 0.00018 0.00021 0.00022 0.00000 -0.00001 -0.00007 -0.00008 -0.00091 -0.00090 -0.00089 -0.00083 -0.00082 -0.00081 0.00008 0.00008 0.00006 0.00006 -0.00013 0.00000 -0.00011 0.00002 0.00003 0.00001 0.00003 0.00001 -0.00008 0.00004 -0.00006 0.00006 0.00055 0.00054 0.00062 0.00043 0.00043 0.00050 2.81588 2.80519 2.80129 2.66589 2.65952 2.76549 2.57911 2.59028 2.62941 2.83718 2.84732 2.73507 2.12419 2.09160 2.92853 2.09481 2.09639 2.08836 2.11846 2.72305 2.68360 2.66681 2.93117 2.12262 2.09511 2.95125 2.08956 2.08735 2.91884 2.92246 2.09682 2.66768 2.07295 2.66341 2.07102 2.86495 2.08941 2.09097 2.70525 2.87408 2.09358 2.08988 2.08584 2.09292 2.08899 2.09140 2.07337 2.68225 2.67873 2.09169 2.09165 2.08618 2.66272 2.07351 2.07571 2.68614 2.07001 2.86276 2.08017 2.09035 2.09035 1.96238 1.95947 1.96534 1.88590 2.20647 2.18667 2.06392 1.91599 2.20312 2.16400 2.13681 1.87553 2.27065 1.93604 1.93124 1.89408 1.92400 1.91963 1.85701 1.88115 1.93743 1.95787 1.90687 1.90483 1.87525 1.94096 1.88558 1.95240 1.91015 1.89768 1.87563 1.86310 2.34166 2.07842 1.88409 2.27534 2.12373 1.99247 1.94254 1.87969 1.89500 1.88249 1.86660 1.97078 1.90413 1.90318 1.90667 1.91114 1.86493 1.94081 1.91167 1.89599 1.94598 1.89011 1.87741 2.09493 2.09923 2.08902 2.05515 2.12712 2.10090 1.94686 1.89126 1.89264 1.92886 1.93299 1.86885 2.08324 2.11268 2.08727 1.92809 1.93976 1.92935 1.88274 1.88012 1.90210 1.93320 1.93499 1.94786 1.87852 1.88325 1.88348 2.13089 2.07978 2.07251 2.13142 2.11752 2.03354 1.94546 1.94543 1.94481 1.86801 1.87833 1.87805 2.09163 2.09468 2.09683 2.17376 2.01472 2.09468 2.08771 2.10730 2.08817 2.11578 2.04367 2.12372 1.91005 1.94310 1.94321 1.89715 1.89773 1.87132 0.77510 -1.36601 2.88579 3.01269 0.87158 -1.15981 -1.16231 3.02432 0.96336 2.88637 0.78982 -1.27114 1.18614 -0.96657 -3.00732 -2.86102 1.26945 -0.77129 0.01800 -3.13648 3.06564 -0.08885 -0.01596 3.13387 -3.06493 0.08490 -1.61157 2.54801 0.51705 1.42052 -0.70308 -2.73404 -0.00153 3.13109 -0.00618 3.14001 3.10927 -0.01265 -0.01978 3.14149 2.85076 -1.34479 0.75343 -0.30547 1.78217 -2.40280 -0.19925 1.94605 -2.29479 2.91780 -1.22008 0.82226 0.00262 3.14026 -3.11725 0.02038 0.86442 2.94636 -1.29278 -1.24249 0.83945 2.88349 2.99489 -1.20636 0.83769 0.00827 -3.14070 -3.13008 0.00414 -3.13993 0.00348 -0.00267 3.14074 3.12913 -0.00680 -0.00325 -3.13918 1.01243 -3.11205 -1.06600 -3.09255 -0.93384 1.11221 -1.07573 1.08298 3.12903 -3.11789 -0.99078 1.03209 -0.99572 1.13139 -3.12892 1.04116 -3.11492 -1.09205 1.14184 -3.05203 -0.93750 -0.99719 1.09212 -3.07653 -3.05941 -0.97010 1.14444 -1.07746 3.12147 1.02125 1.07821 -1.00604 -3.10626 -3.13514 1.06378 -1.03643 0.00050 -3.13989 3.14028 -0.00011 0.00098 -3.13968 3.13700 -0.00366 -1.46686 1.63305 2.71109 -0.47219 0.64295 -2.54033 0.00037 3.14104 3.14078 -0.00174 2.09729 -2.09984 -0.00146 -1.04309 1.04296 3.14134 3.09806 -0.05454 -0.00374 3.12684 -3.09567 0.05528 0.00647 -3.12576 -0.00337 3.13495 -3.13394 0.00438 0.00865 -3.13776 -3.12971 0.00707 -0.00338 2.09423 -2.10178 -3.14034 -1.04273 1.04444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000005 0.005663 0.000987 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.026186e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 21 21 22 22 22 23 23 24 25 25 26 27 27 27 6 8 11 4 10 12 24 26 5 7 6 9 28 29 8 30 31 32 33 10 14 15 13 34 35 16 36 37 18 19 38 17 39 20 40 21 41 42 20 22 43 44 45 46 47 48 49 23 24 50 51 52 25 53 54 26 55 27 56 57 58 1.4902 1.4845 1.4825 1.4107 1.4073 1.4634 1.3648 1.3707 1.3914 1.5014 1.5067 1.4474 1.1241 1.1068 1.5497 1.1085 1.1094 1.1051 1.121 1.441 1.4201 1.4112 1.5511 1.1232 1.1087 1.5617 1.1057 1.1046 1.5446 1.5465 1.1096 1.4117 1.097 1.4094 1.0959 1.5161 1.1057 1.1065 1.4316 1.5209 1.1079 1.1059 1.1038 1.1075 1.1054 1.1067 1.0972 1.4194 1.4175 1.1069 1.1069 1.104 1.409 1.0973 1.0984 1.4215 1.0954 1.5149 1.1008 1.1062 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 6 6 8 4 4 10 24 2 2 5 4 4 6 1 1 1 5 5 28 4 4 4 8 8 30 1 1 1 7 7 32 5 5 10 2 2 9 1 1 1 13 13 34 2 2 2 16 16 36 11 11 11 18 18 19 9 9 17 10 10 20 12 12 12 21 21 41 14 14 20 13 13 13 43 43 44 13 13 13 46 46 47 15 15 17 16 16 23 17 17 17 50 50 51 21 21 25 3 3 21 23 23 26 3 3 25 26 26 26 56 56 57 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 8 11 11 10 12 12 26 5 7 7 6 9 9 5 28 29 28 29 29 8 30 31 30 31 31 7 32 33 32 33 33 10 14 14 9 15 15 13 34 35 34 35 35 16 36 37 36 37 37 18 19 38 19 38 38 17 39 39 20 40 40 21 41 42 41 42 42 20 22 22 43 44 45 44 45 45 46 47 48 47 48 48 17 49 49 23 24 24 50 51 52 51 52 52 25 53 53 21 54 54 26 55 55 25 27 27 56 57 58 57 58 58 112.419 112.2621 112.5967 108.0548 126.4231 125.2888 118.2532 109.7779 126.2301 123.9876 122.4305 107.4588 130.0991 110.9208 110.6433 108.525 110.2406 109.9892 106.4057 107.7842 111.0077 112.1758 109.2543 109.1399 107.4423 111.2074 108.0348 111.8578 109.445 108.7328 107.4703 106.7478 134.1671 119.0847 107.9509 130.3662 121.6813 114.1585 111.293 107.6944 108.5819 107.8604 106.9529 112.9152 109.1009 109.0433 109.2459 109.4998 106.8533 111.1955 109.5336 108.6332 111.496 108.2956 107.5685 120.0311 120.2781 119.6907 117.7507 121.8775 120.3711 111.5493 108.3617 108.4385 110.5125 110.7488 107.083 119.3602 121.0488 119.591 110.4676 111.1414 110.5405 107.8711 107.728 108.9855 110.7629 110.8659 111.6047 107.631 107.9014 107.9177 122.0917 119.1631 118.7453 122.1228 121.3247 116.5121 111.4653 111.4635 111.4275 107.03 107.6228 107.6058 119.8413 120.0165 120.1391 124.5486 115.4352 120.0142 119.6172 120.7397 119.6428 121.2252 117.0946 121.6796 109.4359 111.3291 111.3363 108.7013 108.7366 107.2172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 8 8 8 11 11 11 6 6 6 11 11 11 6 6 6 8 8 8 10 10 12 12 4 4 12 12 4 4 4 10 10 10 26 26 24 24 2 2 7 7 2 2 2 5 5 5 4 4 4 9 9 9 4 4 6 6 4 4 4 30 30 30 31 31 31 5 5 14 14 5 5 10 10 2 2 9 9 1 1 1 34 34 34 35 35 35 2 2 2 36 36 36 37 37 37 11 11 11 19 19 19 38 38 38 11 11 11 18 18 18 38 38 38 9 9 39 39 10 10 40 40 12 12 41 41 42 42 14 14 22 22 14 14 14 20 20 20 16 16 24 24 16 16 23 23 21 21 53 53 23 23 55 55 3 3 3 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 26 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 4 4 4 4 10 10 10 10 12 12 12 12 12 12 24 24 26 26 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 20 20 20 20 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 5 28 29 5 28 29 7 32 33 7 32 33 13 34 35 13 34 35 5 7 5 7 9 15 9 15 16 36 37 16 36 37 21 54 25 27 6 9 6 9 8 30 31 8 30 31 1 28 29 1 28 29 10 14 10 14 1 32 33 1 32 33 1 32 33 2 15 2 15 17 39 17 39 20 40 20 40 18 19 38 18 19 38 18 19 38 21 41 42 21 41 42 21 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 20 22 20 22 17 49 17 49 23 24 23 24 23 24 15 49 15 49 50 51 52 50 51 52 25 53 25 53 3 54 3 54 26 55 26 55 3 27 3 27 56 57 58 56 57 44.4514 -78.2194 165.3863 172.6231 49.9523 -66.4421 -66.6185 173.2576 55.1723 165.3861 45.2621 -72.8232 67.9727 -55.3706 -172.296 -163.9495 72.7073 -44.2182 1.0329 -179.7083 175.6942 -5.047 -0.9075 179.5575 -175.6449 4.8202 -92.3913 145.9333 29.5668 81.387 -40.2884 -156.6549 -0.0915 179.4016 -0.3561 179.9142 178.141 -0.7338 -1.1379 179.9873 163.3642 -77.0223 43.1937 -17.477 102.1365 -137.6476 -11.4491 111.4547 -131.5156 167.1477 -69.9485 47.0812 0.1634 179.9347 -178.595 1.1763 49.519 168.8042 -74.0728 -71.2003 48.085 165.2079 171.5859 -69.1288 47.9941 0.4614 -179.955 -179.351 0.2327 -179.8981 0.2029 -0.1487 179.9524 179.296 -0.381 -0.184 -179.8611 58.015 -178.3017 -61.0679 -177.1875 -53.5041 63.7296 -61.623 62.0604 179.2941 -178.636 -56.7636 59.1442 -57.0424 64.83 -179.2622 59.663 -178.4646 -62.5567 65.4326 -174.8631 -53.7065 -57.1251 62.5792 -176.2643 -175.2827 -55.5783 65.5782 -61.7307 178.8517 58.5151 61.7759 -57.6418 -177.9783 -179.631 60.9514 -59.3852 0.0262 -179.909 179.9258 -0.0095 0.0565 -179.8907 179.7386 -0.2085 -84.0537 93.5568 155.3249 -27.0646 36.8266 -145.5629 0.0216 179.9689 179.9578 -0.0949 120.218 -120.2604 -0.0326 -59.7171 59.8045 180.0322 177.5011 -3.1298 -0.2179 179.1512 -177.3613 3.1674 0.3773 -179.094 -0.1946 179.6188 -179.5629 0.2504 0.4999 -179.7828 -179.3155 0.4017 -0.225 119.9599 -120.4585 -179.9534 -59.7685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.2768999999998 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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 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 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 0.1298 -3.2345 0.8706 3.3521 -164.2206 -151.4423 -167.8199 -12.0587 -5.2414 -0.9662 -3.0597 9.7186 -6.6589 -12.0587 -5.2414 -0.9662 0.4607 23.8700 5.7300 38.8665 -67.4568 7.1022 18.2509 2.8075 8.8527 4.7747 -16180.9774 -5230.6936 -531.3142 -937.7615 -77.9278 -266.9241 -108.4104 -36.0719 -108.3922 -3467.9686 -2857.6794 -1053.0676 -29.6535 -33.1623 -77.1843 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.2768999999998 AuxInfo=1/0/N:18,19,22,27,20,25,23,15,16,7,8,12,14,24,11,6,13,17,26,21,9,5,10,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2/rA:58NNN2C3C3CCCC3C3CCCC3C3CC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s5;s4;s1s7;s5;s2s9;s1;s2;s11;s9;s10;s12;s14;s13;s13;s15s17;s16;s17;s21;s3s21;s23;s3s25;s26;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s22;s22;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2512347 0.0828659 0.0641163 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 306 306 306 306 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 25200 NPrTT= 126913 LenC2= 19631 LenP2D= 58804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.04D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 306 306 306 306 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1095.39739550100 -1095.58471463427 -0.187319133277 -1095.82091137504 -0.236196740766 -1095.84461993233 -0.023708557286 -1095.90310620277 -0.058486270440 -1095.90431495141 -0.001208748646 -1095.90448543762 -0.000170486206 -1095.90453826855 -0.000052830932 -1095.90437046183 0.000167806726 -1095.90438752637 -0.000017064547 -1095.90438436186 0.000003164508 -1095.90438817917 -0.000003817310 -1095.90438829561 -0.000000116441 -1095.90438829691 -0.000000001293 -1095.90438829700 -0.000000000087 -1095.90438829704 -0.000000000044 -1095.90438830 16 1.090862163597e+03 -7.199009609273e+03 2.685076791620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353322 IEndB= 353322 NGot= 939524096 MDV= 939297971 LenX= 939297971 LenY= 939187306 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. 5.10506567e-02 -1.27255680e+00 3.42524471e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 1 1 1 1 1 1 1 0.002957727 -0.006419483 0.018471286 -0.001474001 0.004032288 -0.000664287 0.005291108 0.006304884 -0.001479499 -0.000179790 0.009618683 0.000169096 0.006402416 0.000083299 -0.000710650 -0.009415446 -0.005451041 -0.011797999 0.002133865 -0.007368415 -0.006017838 -0.001690875 0.000023484 -0.010369023 0.008331566 -0.009117584 -0.002116331 -0.000456650 -0.008644017 -0.002813537 0.001794273 0.004048345 -0.014943105 -0.007773578 0.002570697 -0.005651202 -0.000982268 0.000626789 0.005971600 -0.002281519 -0.007968679 -0.000050765 0.008115267 -0.016643897 -0.002928930 -0.003954127 0.003153303 0.009736692 0.001930491 0.010064253 0.000278260 0.006956646 0.005401308 -0.004622051 -0.003195122 0.003643753 -0.001358730 -0.007135589 0.010041397 0.002493936 -0.003616515 0.006699975 0.006344570 -0.005130389 0.008497067 0.001539915 -0.004142577 -0.004717646 -0.000147926 0.001697959 -0.000622626 -0.001178666 0.004733638 -0.002164000 -0.001363955 0.000280720 0.003017445 -0.000478139 0.013994535 0.002794259 -0.002492458 -0.002874258 -0.002967101 0.003685899 0.002967320 -0.000109710 0.005467464 -0.000592379 -0.002197622 0.002783669 0.001683935 -0.001215481 0.001731965 -0.001257419 0.003654196 0.000397019 0.000203226 0.001745774 0.004327361 0.000875986 0.003558731 0.004469595 0.000126589 0.002115280 -0.001833022 -0.002482216 -0.003844854 0.003816939 -0.000579106 0.004219408 0.003417262 0.000201149 -0.006465005 0.001408608 -0.006779619 0.002238859 0.001791065 0.007473607 0.001606635 -0.001706896 0.000279744 -0.000632496 -0.004841042 -0.000032364 -0.000986210 -0.004114870 -0.001058660 -0.008856321 0.002348777 -0.006972679 0.002278877 -0.003829541 0.002884596 0.001316124 -0.000931924 0.001830089 -0.007904182 0.000482406 -0.005591955 0.001415362 -0.003547353 -0.000225521 0.003223490 0.007466194 0.002429891 0.005213889 -0.000164883 0.002069473 0.003856570 0.003472930 0.000374436 0.004362707 -0.003415279 -0.004176317 -0.001910391 0.000841810 -0.003821908 -0.002998971 0.001465920 -0.001143219 0.000563635 0.000913815 0.002677796 -0.005093311 -0.000238729 -0.003981628 0.001055626 0.000735047 0.001751502 -0.004266136 0.002816082 0.000548143 -0.004481214 -0.003036551 0.018471286 0.004881711 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1095.91320510504 -1095.91322864427 -0.000023539224 -1095.91322872793 -0.000000083665 -1095.91322880422 -0.000000076282 -1095.91322882376 -0.000000019540 -1095.91322882451 -0.000000000756 -1095.91322882459 -0.000000000078 -1095.91322882464 -0.000000000054 -1095.91322882 8 1.090181670367e+03 -7.170426498175e+03 2.671151126320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353322 IEndB= 353322 NGot= 939524096 MDV= 939297971 LenX= 939297971 LenY= 939187306 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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0.076057 0.082257 0.084865 0.090259 0.092903 0.096172 0.101348 0.106658 0.109581 0.114103 0.119365 0.120603 0.123681 0.126987 0.130925 0.134681 0.134838 0.136473 0.140205 0.142390 0.148413 0.154251 0.157144 0.159690 0.162772 0.164764 0.169320 0.170020 0.175321 0.177875 0.179669 0.182362 0.188107 0.189761 0.190927 0.193085 0.197105 0.198388 0.200049 0.202912 0.207041 0.213972 0.219204 0.222335 0.225809 0.235583 0.237399 0.244097 0.244818 0.252794 0.253630 0.257658 0.261146 0.263053 0.269900 0.270879 0.275069 0.280980 0.285983 0.287384 0.290757 0.296746 0.299477 0.305306 0.310777 0.312953 0.316127 0.322150 0.323591 0.329802 0.332496 0.342574 0.345546 0.348953 0.350751 0.356419 0.357604 0.363098 0.367727 0.371751 0.374487 0.378977 0.382629 0.387025 0.388563 0.390708 0.393733 0.402294 0.402868 0.408351 0.409996 0.416967 0.418557 0.423729 0.425976 0.430866 0.436620 0.439768 0.448632 0.449889 0.452822 0.465780 0.477234 0.483633 0.491411 0.498249 0.502437 0.518126 0.520556 0.524669 0.531987 0.533077 0.544902 0.560663 0.573293 0.580877 0.590562 0.599990 0.606013 0.618458 0.627630 0.634798 0.645936 0.648954 0.650466 0.660722 0.671469 0.687261 0.699649 0.705791 0.715097 0.747695 0.756834 0.760867 0.783630 0.804263 0.807901 0.821931 0.843671 0.851817 0.870378 0.882777 0.888626 0.896601 0.909579 0.917172 0.928191 0.939955 0.953670 0.960817 0.961973 0.968509 0.983876 0.989322 1.000698 1.005410 1.012196 1.015609 1.031334 1.037593 1.057592 1.058992 1.065319 1.077974 1.081092 1.085808 1.094340 1.099577 1.109490 1.114051 1.118188 1.134996 1.141630 1.149411 1.152331 1.163633 1.165950 1.185509 1.192030 1.193308 1.210877 1.227141 1.235881 1.260904 1.274598 1.281892 1.298043 1.300306 1.311810 1.320322 1.349158 1.365447 1.375996 1.413987 1.431767 1.461622 1.485111 1.490915 1.597516 1.615055 22.336873 22.362187 22.486402 22.497341 22.525588 22.558618 22.572610 22.583769 22.599764 22.619564 22.622817 22.632266 22.644474 22.646707 22.654113 22.656721 22.673094 22.680579 22.699254 22.703404 22.736346 22.738801 22.793906 22.849152 31.533038 31.558533 31.568334 22.044950 22.046135 22.049151 15.956803 15.958187 15.954355 15.954896 15.954717 15.954021 15.958478 15.952924 15.957243 15.954535 15.956187 15.958113 15.956271 15.956523 15.954677 15.959423 15.952143 15.955565 15.955403 15.954169 15.952174 15.956150 15.957102 15.957164 1.796650 1.812130 1.699633 1.510891 1.553272 1.558248 1.532808 1.527968 1.488848 1.550969 1.530462 1.571490 1.512179 1.534437 1.555941 1.346836 1.524931 1.542994 1.524870 1.551470 1.503343 1.453867 1.431942 1.318382 1.319330 1.181988 1.251333 1.231114 1.255434 1.202168 1.275703 1.200645 1.235531 1.078315 1.249155 1.161442 1.100060 1.085545 1.282351 1.240861 1.210893 1.083041 1.218651 1.072033 1.179104 1.278638 1.157973 1.213557 1.218229 1.122312 1.087093 1.209384 1.255437 1.176992 1.230033 1.325465 1.370755 1.357182 1.477467 1.314857 1.330678 1.378493 1.270853 1.216482 1.277711 1.195714 1.236265 1.872254 1.337540 1.428495 1.624263 1.582375 1.492315 1.435105 1.562652 1.524595 1.167918 1.586686 1.272291 1.191751 1.088395 1.295158 1.204845 1.119188 1.203129 1.103532 1.147160 1.206000 1.303610 1.122307 1.534439 1.232398 1.269495 1.202540 1.312651 1.270694 1.255269 1.165167 1.234824 1.000769 1.032875 1.134239 1.023906 1.073032 1.243887 1.237300 1.283278 1.339369 1.314085 1.312937 1.147301 1.308142 1.059044 1.247874 1.023325 1.391759 1.258394 1.270170 1.298922 1.311838 1.513470 1.509991 1.407198 1.690566 1.522179 1.192840 1.258675 1.644934 1.480810 1.342041 1.326495 1.385111 1.390264 1.528295 1.624896 1.768101 1.720020 1.460494 1.874287 1.607690 1.574422 1.602579 1.466102 1.536766 1.703992 1.330580 1.652133 1.309807 1.690118 1.584661 1.587743 1.456397 2.005168 1.754627 1.868293 1.601373 1.650286 1.668842 1.725968 1.871296 1.816284 1.954346 2.020452 2.072351 2.032075 1.891915 1.902401 2.255417 2.017856 2.081374 2.048477 1.968865 2.027146 1.681461 1.918132 1.988668 2.269238 2.448270 1.735054 1.903757 2.177314 2.147094 1.971964 1.993984 1.991616 2.157720 2.364766 2.137890 1.832595 2.325208 2.098513 2.213662 1.946798 3.109059 2.646276 2.727053 2.104830 2.305417 2.548078 2.233907 2.061658 2.355012 2.589123 2.074935 2.064473 1.946733 2.326992 2.339650 2.375099 2.299263 2.375396 2.401679 2.336632 2.383679 2.389763 2.396160 2.853796 2.696222 2.866300 2.543680 2.770073 2.919642 2.816994 2.684946 2.967001 2.912931 2.949355 2.871757 2.998692 3.022096 2.987048 2.884278 2.844117 2.961545 2.995742 2.949467 2.849401 2.676813 2.708451 2.774261 2.623594 2.667206 2.582091 2.701346 2.659060 2.661809 2.685471 2.666575 2.782115 2.684230 2.801693 2.894308 2.721326 2.628366 2.699625 2.685336 2.830595 2.776752 2.775346 2.794755 2.721981 2.817613 2.791553 2.840795 2.821939 2.913813 2.707886 2.804561 2.979359 2.909744 2.914822 3.296507 2.858785 2.967151 3.492690 3.035086 3.954914 3.845372 57.408988 57.407429 57.414225 57.410858 57.412662 57.406048 57.406524 57.405732 57.408233 57.403438 57.403378 57.393781 57.397475 57.392204 57.395928 57.403210 57.385176 57.376390 57.387055 57.397903 57.392158 57.393748 57.390432 57.389523 80.069097 80.071687 80.072059 1.090181670367D+03 PT10063.500S 2017-11-11T17:32:46.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.15952 0.83074 0.83693 0.79209 0.88957 0.88331 1.19901 0.07224 0.05027 0.38829 1.15915 0.83103 0.81604 0.74838 0.96846 0.96772 1.15428 0.08850 0.07642 0.40546 1.15976 0.83031 0.89042 0.73571 1.04300 1.05364 0.83054 0.07989 0.11313 0.27894 1.17430 0.81388 0.75169 0.33657 0.85052 0.89824 0.83934 0.00960 -0.06767 0.20252 1.17419 0.81382 0.73680 0.41987 0.89727 0.90279 0.85274 -0.01695 -0.08927 0.22454 1.17428 0.81409 0.72733 0.66407 0.92304 0.79602 0.93251 0.16872 0.07201 0.19811 1.17421 0.81414 0.72147 0.63971 0.90160 0.87725 0.91820 0.13985 0.12425 0.19071 1.17436 0.81418 0.73127 0.63585 0.81027 0.90021 0.90792 0.03550 0.17781 0.18581 1.17426 0.81375 0.74762 0.44777 0.89805 0.92960 0.81542 -0.14824 -0.04845 0.20503 1.17429 0.81385 0.75539 0.33776 0.91493 0.84746 0.84218 -0.04970 -0.04285 0.19772 1.17438 0.81412 0.73338 0.63416 0.82377 0.89678 0.89534 0.03801 0.15911 0.17118 1.17433 0.81420 0.73325 0.66780 0.77945 0.95086 0.90102 0.07856 0.25350 0.12031 1.17434 0.81414 0.72670 0.53927 0.85232 0.89977 0.85824 0.02049 0.16061 0.00826 1.17430 0.81392 0.74591 0.56234 0.93190 0.92201 0.79480 0.24811 0.19423 0.26230 1.17429 0.81404 0.74616 0.51692 0.93526 0.91705 0.80223 0.18184 0.02259 0.26026 1.17423 0.81411 0.72126 0.70872 0.87445 0.93757 0.87763 0.09141 0.26206 0.12062 1.17435 0.81401 0.75533 0.36132 0.90400 0.91321 0.78371 -0.23006 -0.15410 0.18986 1.17423 0.81431 0.72676 0.67762 0.93301 0.90884 0.87831 0.23762 0.20929 0.15321 1.17423 0.81429 0.72591 0.68711 0.89276 0.91500 0.91158 0.17651 0.21806 0.20920 1.17434 0.81404 0.74762 0.55256 0.90864 0.93131 0.79423 0.04241 0.16177 0.24631 1.17435 0.81395 0.75508 0.37683 0.90994 0.92240 0.77422 -0.18946 -0.26405 0.19367 1.17416 0.81428 0.72396 0.72714 0.92128 0.90271 0.92451 0.23924 0.18820 0.22860 1.17438 0.81399 0.75580 0.52857 0.93425 0.93450 0.75531 0.09864 0.11744 0.23466 1.17439 0.81401 0.76125 0.55299 0.87121 0.95940 0.76532 0.19753 0.23417 0.22736 1.17435 0.81407 0.75386 0.50602 0.92004 0.94159 0.77304 0.01036 0.17472 0.23235 1.17443 0.81408 0.77099 0.34755 0.92536 0.87292 0.75769 -0.04415 0.01753 0.20376 1.17416 0.81429 0.72604 0.71148 0.88000 0.94665 0.92311 0.14984 0.25727 0.20374 0.51271 0.28714 0.51118 0.26370 0.50720 0.25521 0.51367 0.28688 0.51507 0.26960 0.51399 0.29342 0.51584 0.29783 0.51501 0.28818 0.51031 0.24200 0.51173 0.24841 0.51554 0.27340 0.52168 0.23179 0.52165 0.24388 0.50922 0.24649 0.51115 0.25984 0.51569 0.28570 0.51648 0.27270 0.50946 0.24164 0.51512 0.27663 0.51488 0.26597 0.51632 0.26808 0.52003 0.24952 0.51235 0.26227 0.51209 0.26127 0.51496 0.26158 0.51895 0.23634 0.51751 0.23113 0.51828 0.24033 0.50600 0.23777 0.50990 0.26112 0.51003 0.26186 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 H H H H H H H -0.101971 -0.215451 -0.015347 0.190996 0.084186 -0.470175 -0.501395 -0.373171 0.165197 0.208990 -0.340224 -0.473265 -0.054142 -0.649810 -0.370650 -0.582056 0.488377 -0.713196 -0.724650 -0.373235 0.533082 -0.844082 -0.347539 -0.557628 -0.300403 0.159839 -0.786583 0.200149 0.225118 0.237595 0.199452 0.215325 0.192589 0.186336 0.196817 0.247683 0.239862 0.211054 0.246525 0.234465 0.244291 0.229008 0.198604 0.210822 0.248903 0.208241 0.219152 0.215598 0.230450 0.225383 0.226636 0.223465 0.244707 0.251356 0.241396 0.256231 0.228979 0.228111 0.00000 -9.93609 -9.92771 -9.92625 -9.92571 -9.92328 -9.92311 -9.91816 -9.91801 -9.91471 -9.91251 -9.90863 -9.89731 -9.89691 -9.89686 -9.89281 -9.89079 -9.88837 -9.88784 -9.88612 -9.88024 -9.87929 -9.86877 -0.89706 -0.86555 -0.83884 -0.76678 -0.75186 -0.73424 -0.72022 -0.71386 -0.69950 -0.68553 -0.67242 -0.65100 -0.63975 -0.61289 -0.60725 -0.60483 -0.58346 -0.57638 -0.57036 -0.54190 -0.53682 -0.52382 -0.51032 -0.49593 -0.47957 -0.46452 -0.45572 -0.44756 -0.43880 -0.42697 -0.41254 -0.40863 -0.40543 -0.40198 -0.39628 -0.39447 -0.38840 -0.38273 -0.37777 -0.37160 -0.36913 -0.36640 -0.36342 -0.35967 -0.35834 -0.34962 -0.34566 -0.34030 -0.33266 -0.33191 -0.32868 -0.32771 -0.32369 -0.32114 -0.31545 -0.31503 -0.31197 -0.30355 -0.29493 -0.28387 -0.28137 -0.27727 -0.26981 -0.26717 -0.25852 -0.23225 -0.22724 -0.20176 -0.18150 -0.16514 -0.15948 -0.06257 -0.05134 -0.03286 -0.00176 0.03296 0.05983 0.07030 0.07606 0.08226 0.08487 0.09026 0.09290 0.09617 0.10135 0.10666 0.10958 0.11410 0.11937 0.12060 0.12368 0.12699 0.13093 0.13468 0.13484 0.13647 0.14021 0.14239 0.14841 0.15425 0.15714 0.15969 0.16277 0.16476 0.16932 0.17002 0.17532 0.17788 0.17967 0.18236 0.18811 0.18976 0.19093 0.19308 0.19711 0.19839 0.20005 0.20291 0.20704 0.21397 0.21920 0.22234 0.22581 0.23558 0.23740 0.24410 0.24482 0.25279 0.25363 0.25766 0.26115 0.26305 0.26990 0.27088 0.27507 0.28098 0.28598 0.28738 0.29076 0.29675 0.29948 0.30531 0.31078 0.31295 0.31613 0.32215 0.32359 0.32980 0.33250 0.34257 0.34555 0.34895 0.35075 0.35642 0.35760 0.36310 0.36773 0.37175 0.37449 0.37898 0.38263 0.38702 0.38856 0.39071 0.39373 0.40229 0.40287 0.40835 0.41000 0.41697 0.41856 0.42373 0.42598 0.43087 0.43662 0.43977 0.44863 0.44989 0.45282 0.46578 0.47723 0.48363 0.49141 0.49825 0.50244 0.51813 0.52056 0.52467 0.53199 0.53308 0.54490 0.56066 0.57329 0.58088 0.59056 0.59999 0.60601 0.61846 0.62763 0.63480 0.64594 0.64895 0.65047 0.66072 0.67147 0.68726 0.69965 0.70579 0.71510 0.74770 0.75683 0.76087 0.78363 0.80426 0.80790 0.82193 0.84367 0.85182 0.87038 0.88278 0.88863 0.89660 0.90958 0.91717 0.92819 0.93995 0.95367 0.96082 0.96197 0.96851 0.98388 0.98932 1.00070 1.00541 1.01220 1.01561 1.03133 1.03759 1.05759 1.05899 1.06532 1.07797 1.08109 1.08581 1.09434 1.09958 1.10949 1.11405 1.11819 1.13500 1.14163 1.14941 1.15233 1.16363 1.16595 1.18551 1.19203 1.19331 1.21088 1.22714 1.23588 1.26090 1.27460 1.28189 1.29804 1.30031 1.31181 1.32032 1.34916 1.36545 1.37600 1.41399 1.43177 1.46162 1.48511 1.49092 1.59752 1.61505 22.33687 22.36219 22.48640 22.49734 22.52559 22.55862 22.57261 22.58377 22.59976 22.61956 22.62282 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 H H H H H H H -0.096491 -0.214279 -0.024182 0.183383 0.087709 -0.473118 -0.487660 -0.368646 0.159318 0.218712 -0.327037 -0.465538 -0.073889 -0.624800 -0.371488 -0.573518 0.462217 -0.695194 -0.705068 -0.369190 0.526304 -0.830065 -0.335008 -0.556673 -0.294704 0.155452 -0.771813 0.194396 0.230687 0.236315 0.198468 0.215220 0.188255 0.175230 0.196413 0.247033 0.239295 0.211907 0.236097 0.229365 0.240192 0.223902 0.193711 0.204599 0.248196 0.202894 0.216797 0.211021 0.223478 0.224624 0.225398 0.221197 0.239116 0.247732 0.234738 0.254997 0.227329 0.226663 0.00000 -2.97013019e-02 -1.32468783e+00 3.08013494e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0755 -3.3670 0.7829 3.4577 -163.2072 -151.0054 -168.4988 -12.1012 -5.4653 -0.8847 -2.3034 9.8984 -7.5950 -12.1012 -5.4653 -0.8847 -10.3171 28.3279 0.1601 35.4844 -71.5339 -0.0029 17.6195 2.7347 3.1516 5.6349 -16475.7715 -5191.3589 -553.1312 -970.9229 -105.4935 -297.6939 -59.6891 -19.3783 -62.0348 -3522.1649 -2926.3816 -1052.6987 5.8679 -19.1825 -79.2693 0 -1095.9132288 6.584E-9 1.133E-5 -1.7125046,7.3592068,-5.6467022,-8.996946,-4.0633001,-0.65774 C01 [X(C24H31N3)] -0.0297013 -1.3246878 0.3080135 @ -0.000006475 -0.000003994 0.000036024 0.000008287 -0.000005871 -0.000023032 -0.000014421 0.000002487 0.000004366 -0.000023036 -0.000015637 -0.000001615 0.000009577 0.000018759 0.000019510 0.000014840 -0.000040998 -0.000002144 0.000007559 0.000010099 -0.000004734 -0.000039556 0.000019842 -0.000019583 -0.000012200 -0.000011675 -0.000008015 0.000015849 0.000004532 0.000002151 0.000045406 0.000022489 -0.000000937 0.000000438 0.000002838 0.000015073 0.000005846 -0.000000928 -0.000035751 -0.000007377 0.000010627 0.000000120 -0.000006946 0.000011645 -0.000000905 0.000019129 -0.000009818 -0.000010144 0.000000503 -0.000000514 -0.000006373 -0.000021041 -0.000004906 0.000043496 -0.000000611 -0.000015696 0.000005118 0.000000505 0.000002764 -0.000009612 -0.000003130 -0.000018370 -0.000002152 0.000008767 -0.000015397 -0.000008109 -0.000008967 0.000011567 0.000005753 0.000007553 0.000012850 -0.000015027 0.000007611 -0.000001755 0.000001868 0.000020160 -0.000004952 0.000003448 -0.000037130 -0.000006655 0.000013357 -0.000006859 0.000013707 -0.000002996 -0.000005977 0.000005645 -0.000007731 0.000007071 -0.000000154 -0.000002424 -0.000005421 -0.000003705 0.000004038 0.000003188 -0.000005130 0.000004243 0.000006072 -0.000004330 0.000005547 -0.000008460 -0.000003215 0.000002347 -0.000001952 -0.000004660 0.000004448 -0.000000901 0.000001534 0.000000134 0.000001255 -0.000002694 -0.000003062 0.000002155 0.000000842 0.000000796 0.000003539 -0.000004121 -0.000004371 -0.000000069 -0.000007524 -0.000001605 -0.000006197 0.000001540 0.000009273 -0.000005274 0.000007532 0.000009608 0.000010686 0.000003391 -0.000003668 0.000006636 0.000000774 0.000002189 0.000003737 -0.000003042 -0.000012420 -0.000001908 0.000006124 0.000002645 -0.000002214 0.000000151 0.000002952 -0.000001658 0.000002451 -0.000001873 -0.000002986 -0.000002040 -0.000004580 -0.000006109 0.000002543 -0.000001321 0.000000722 0.000001921 -0.000002988 -0.000002115 0.000006313 -0.000007918 -0.000000034 0.000002462 0.000001871 0.000003821 -0.000001741 0.000001731 -0.000001802 0.000001439 0.000004189 0.000010865 -0.000000816 -0.000000218 0.000003635 0.000004546 0.000001614 0.000005413 0.000006923 -0.000002600 330.2768999999998 AuxInfo=1/0/N:18,19,22,27,20,25,23,15,16,7,8,12,14,24,11,6,13,17,26,21,9,5,10,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2/rA:58NNN2C3C3CCCC3C3CCCC3C3CC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s5;s4;s1s7;s5;s2s9;s1;s2;s11;s9;s10;s12;s14;s13;s13;s15s17;s16;s17;s21;s3s21;s23;s3s25;s26;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s22;s22;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000209871 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C24H31N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 330.2768999999998 0 1 AuxInfo=1/0/N:18,19,22,27,20,25,23,15,16,7,8,12,14,24,11,6,13,17,26,21,9,5,10,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2/rA:58NNN2C3C3CCCC3C3CCCC3C3CC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s5;s4;s1s7;s5;s2s9;s1;s2;s11;s9;s10;s12;s14;s13;s13;s15s17;s16;s17;s21;s3s21;s23;s3s25;s26;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s22;s22;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30307.inp" -scrdir="/scratch/" chk=000209871-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 000209871 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 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 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000137 0.000034 0.088381 0.022693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.300935e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2313.1805151388 332 772 332 98 98 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 58 58 58 1.00e+00 60 F C24H31N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.2768999999998 AuxInfo=1/0/N:18,19,22,27,20,25,23,15,16,7,8,12,14,24,11,6,13,17,26,21,9,5,10,4,3,1,2/E:(1,2)/CRV:5.3,6.3,7.3,8.3,13.3,14.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.2/rA:58NNN2C3C3CCCC3C3CCCC3C3CC3CCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s1s5;s4;s1s7;s5;s2s9;s1;s2;s11;s9;s10;s12;s14;s13;s13;s15s17;s16;s17;s21;s3s21;s23;s3s25;s26;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s22;s22;s22;s23;s24;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2512348 0.0828659 0.0641163 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= 25200 NPrTT= 126913 LenC2= 19631 LenP2D= 58804. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.04D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 306 306 306 306 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1095.43338324039 -1095.61072621989 -0.177342979503 -1095.83526744027 -0.224541220382 -1095.85887136183 -0.023603921564 -1095.91161187853 -0.052740516692 -1095.91303194223 -0.001420063699 -1095.91318538517 -0.000153442949 -1095.91323240274 -0.000047017563 -1095.91319629040 0.000036112340 -1095.91321163440 -0.000015343999 -1095.91320818513 0.000003449271 -1095.91321231047 -0.000004125341 -1095.91321243616 -0.000000125694 -1095.91321243751 -0.000000001350 -1095.91321243772 -0.000000000209 -1095.91321243776 -0.000000000039 -1095.91321244 16 1.090181773555e+03 -7.170426711501e+03 2.671151210369e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353878 IEndB= 353878 NGot= 939524096 MDV= 939297415 LenX= 939297415 LenY= 939186750 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 6.44D+02 1.19D+01. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.96D+02 2.80D+00. 174 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 6.92D-01 6.00D-02. 174 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 1.57D-04 7.77D-04. 92 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 2.68D-08 1.12D-05. 7 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 2.28D-12 8.87D-08. 2 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 1.81D-15 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 797 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.871 14.974 335.714 -21.862 -0.015 168.444 571.748 26.973 631.196 -58.477 -3.642 286.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9006.400S 2017-11-11T18:29:04.000+01:00 -14.03702 -13.99721 -13.98584 -9.94826 -9.94794 -9.93609 -9.92771 -9.92625 -9.92571 -9.92329 -9.92311 -9.91816 -9.91801 -9.91471 -9.91251 -9.90863 -9.89731 -9.89691 -9.89686 -9.89280 -9.89079 -9.88837 -9.88783 -9.88611 -9.88024 -9.87929 -9.86877 -0.89706 -0.86555 -0.83884 -0.76678 -0.75186 -0.73424 -0.72022 -0.71386 -0.69950 -0.68553 -0.67242 -0.65100 -0.63974 -0.61289 -0.60725 -0.60484 -0.58346 -0.57638 -0.57036 -0.54190 -0.53682 -0.52382 -0.51032 -0.49593 -0.47957 -0.46452 -0.45572 -0.44756 -0.43880 -0.42697 -0.41254 -0.40863 -0.40544 -0.40198 -0.39628 -0.39447 -0.38840 -0.38273 -0.37777 -0.37160 -0.36913 -0.36641 -0.36342 -0.35966 -0.35834 -0.34962 -0.34566 -0.34031 -0.33266 -0.33191 -0.32868 -0.32771 -0.32369 -0.32114 -0.31545 -0.31503 -0.31197 -0.30355 -0.29493 -0.28387 -0.28137 -0.27727 -0.26981 -0.26717 -0.25852 -0.23224 -0.22724 -0.20176 -0.18150 -0.16514 -0.15948 -0.06257 -0.05134 -0.03286 -0.00176 0.03296 0.05983 0.07030 0.07606 0.08226 0.08486 0.09025 0.09291 0.09617 0.10135 0.10666 0.10958 0.11410 0.11936 0.12060 0.12368 0.12699 0.13092 0.13468 0.13484 0.13647 0.14021 0.14239 0.14842 0.15425 0.15714 0.15969 0.16277 0.16476 0.16932 0.17002 0.17532 0.17788 0.17967 0.18236 0.18811 0.18976 0.19093 0.19309 0.19710 0.19839 0.20004 0.20291 0.20704 0.21397 0.21921 0.22234 0.22581 0.23558 0.23739 0.24410 0.24482 0.25279 0.25363 0.25766 0.26115 0.26305 0.26990 0.27088 0.27506 0.28098 0.28599 0.28739 0.29076 0.29673 0.29947 0.30530 0.31078 0.31296 0.31612 0.32216 0.32359 0.32981 0.33250 0.34257 0.34554 0.34894 0.35076 0.35642 0.35761 0.36310 0.36773 0.37175 0.37448 0.37899 0.38263 0.38702 0.38857 0.39070 0.39374 0.40230 0.40287 0.40835 0.41000 0.41697 0.41855 0.42373 0.42597 0.43087 0.43663 0.43975 0.44864 0.44989 0.45283 0.46580 0.47724 0.48363 0.49142 0.49825 0.50245 0.51812 0.52055 0.52467 0.53200 0.53308 0.54492 0.56067 0.57330 0.58087 0.59056 0.59999 0.60601 0.61845 0.62763 0.63480 0.64594 0.64895 0.65047 0.66072 0.67146 0.68724 0.69965 0.70578 0.71509 0.74768 0.75684 0.76086 0.78363 0.80426 0.80791 0.82194 0.84367 0.85182 0.87038 0.88278 0.88863 0.89660 0.90958 0.91718 0.92820 0.93995 0.95367 0.96082 0.96197 0.96851 0.98388 0.98932 1.00070 1.00541 1.01220 1.01560 1.03133 1.03759 1.05759 1.05899 1.06532 1.07798 1.08109 1.08581 1.09434 1.09958 1.10949 1.11405 1.11819 1.13499 1.14163 1.14941 1.15233 1.16363 1.16595 1.18551 1.19204 1.19332 1.21088 1.22715 1.23589 1.26090 1.27460 1.28189 1.29804 1.30031 1.31181 1.32032 1.34915 1.36545 1.37600 1.41399 1.43176 1.46162 1.48511 1.49091 1.59752 1.61504 22.33687 22.36219 22.48640 22.49734 22.52559 22.55862 22.57261 22.58377 22.59977 22.61956 22.62282 22.63227 22.64447 22.64671 22.65411 22.65672 22.67310 22.68058 22.69925 22.70341 22.73635 22.73880 22.79391 22.84916 31.53304 31.55853 31.56833 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 H H H H H H H -0.096497 -0.214319 -0.024235 0.183335 0.087752 -0.473041 -0.487651 -0.368784 0.159544 0.218524 -0.326952 -0.465439 -0.073978 -0.624801 -0.371460 -0.573584 0.462176 -0.695236 -0.704999 -0.369187 0.526354 -0.830043 -0.335031 -0.556618 -0.294813 0.155567 -0.771817 0.194382 0.230705 0.236311 0.198477 0.215262 0.188250 0.175206 0.196397 0.247008 0.239273 0.211925 0.236102 0.229346 0.240196 0.223905 0.193726 0.204609 0.248215 0.202883 0.216790 0.211016 0.223459 0.224620 0.225388 0.221196 0.239119 0.247729 0.234757 0.254996 0.227325 0.226662 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 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 -0.096497 -0.214319 -0.024235 0.183335 0.087752 -0.047955 -0.052863 0.034728 0.159544 0.218524 0.044650 0.020843 0.137947 -0.388699 -0.142115 -0.109483 0.462176 -0.048686 -0.074311 -0.145729 0.526354 -0.158839 -0.095912 -0.308888 -0.060056 0.155567 -0.062835 0.00000 9.03584347e-02 -1.31380403e+00 -3.41374748e-01 3.65870515e+02 1.49740803e+01 3.35713688e+02 -2.18615972e+01 -1.46967041e-02 1.68444425e+02 -5.6173 -0.0010 -0.0003 0.0007 2.8463 5.7737 13.8757 16.8526 17.4134 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7312 16.8326 17.2694 32.8558 34.4701 43.6190 50.4317 63.3827 68.1797 71.3402 94.3347 113.5248 126.1365 164.7878 176.3926 179.1135 195.7856 216.7960 229.3213 233.5386 263.0676 273.9493 288.3138 306.3713 315.1511 332.8817 348.3233 365.9583 369.6150 378.5946 389.5280 409.3277 412.2595 432.5281 446.5347 483.9786 496.1614 520.0580 539.9377 569.9763 581.3937 601.8522 635.4242 639.3582 667.6316 704.5468 742.9333 744.9125 755.3850 774.8940 780.8010 788.6638 794.4197 818.4734 827.4328 848.7723 851.9341 878.7801 892.6175 899.6065 920.6231 929.8399 932.0946 943.1320 960.4461 971.9707 973.1485 974.6349 987.6127 995.9618 1004.3536 1007.7914 1014.2133 1030.4898 1040.7873 1046.1928 1049.1119 1052.3648 1101.6061 1121.3523 1135.3890 1138.5639 1146.3718 1162.7505 1173.6543 1178.1596 1188.4053 1191.8787 1213.9913 1221.7029 1226.3655 1240.4456 1248.4774 1255.6563 1279.3101 1284.7352 1289.4238 1296.9486 1305.1403 1311.5654 1312.3257 1314.0095 1335.3080 1338.5384 1345.6320 1362.0878 1371.2149 1374.3742 1374.8419 1384.3112 1390.4000 1396.4456 1397.0850 1404.3247 1430.9501 1449.8848 1455.6029 1455.9506 1463.6824 1464.1310 1467.5972 1470.6800 1470.9285 1473.4735 1473.5715 1476.7303 1477.6074 1480.7382 1482.1186 1488.0064 1490.5174 1495.0755 1554.3831 1579.1579 1595.1083 1602.5015 1633.3273 2802.5795 2822.5744 2848.4402 2961.1208 2965.9203 2969.4545 2969.9175 2970.5382 2982.9512 2994.6008 2997.0600 3003.6262 3006.9274 3010.1823 3036.5159 3045.8087 3046.9886 3056.6020 3060.5642 3063.6196 3071.1557 3072.7782 3077.5252 3086.4565 3104.8651 3114.6248 3116.3914 3117.4355 3121.7157 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