Gaussian 09 GINC-KIMIK2030 CBGUSER 000195989 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 362.2972999999997 0 1 AuxInfo=1/0/N:27,26,10,24,25,12,11,22,23,16,13,15,21,14,20,8,9,19,18,17,7,6,5,4,3,2,1/E:(4,5)(8,9)/CRV:2.3,4.3,5.3,8.3,9.3,15.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:56SO1O1O1NNNCCCCCCCCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;;s10;s10;s8;s9;s7s11;s12;s2s5s9;s3s7s8;s4s6s16;s14;s1s13;s20;s20;s22;s23;s24s25;s1;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;s7;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23301.inp" -scrdir="/scratch/" chk=000195989.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 000195989 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 32 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 2 2 2 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 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 27 21 27 17 18 19 8 17 44 9 19 45 15 18 46 13 18 28 14 17 29 11 12 30 31 15 32 33 16 34 35 21 36 37 20 38 39 40 41 19 42 43 22 23 47 48 24 49 25 50 26 51 26 52 53 54 55 56 1.8243 1.8079 1.2158 1.2182 1.224 1.481 1.3934 1.0248 1.4824 1.4055 1.0166 1.4857 1.3924 1.0249 1.5404 1.5558 1.1266 1.537 1.5579 1.1252 1.5342 1.5335 1.1078 1.1144 1.5376 1.1079 1.1072 1.5355 1.1087 1.1106 1.5202 1.1147 1.1179 1.5064 1.1146 1.1093 1.1175 1.1134 1.5122 1.1132 1.1117 1.4036 1.4021 1.1039 1.1076 1.3963 1.0946 1.3982 1.0877 1.3992 1.0902 1.3982 1.0887 1.0879 1.0984 1.094 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 8 8 17 9 9 19 15 15 18 5 5 5 13 13 18 6 6 6 14 14 17 11 11 11 12 12 30 10 10 10 15 15 32 10 10 10 16 16 34 8 8 8 21 21 36 9 9 9 20 20 38 7 7 7 11 11 40 12 12 12 19 19 42 2 2 5 3 3 7 4 4 6 14 14 22 1 1 1 13 13 47 20 20 24 20 20 25 22 22 26 23 23 26 24 24 25 1 1 1 54 54 55 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 17 44 44 19 45 45 18 46 46 13 18 28 18 28 28 14 17 29 17 29 29 12 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 21 36 37 36 37 37 20 38 39 38 39 39 11 40 41 40 41 41 19 42 43 42 43 43 5 9 9 7 8 8 6 16 16 22 23 23 13 47 48 47 48 48 24 49 49 25 50 50 26 51 51 26 52 52 25 53 53 54 55 56 55 56 56 101.9078 124.0001 115.5141 119.099 120.0266 116.265 121.8637 121.0762 114.8585 121.8897 112.802 111.2627 107.3377 109.6269 108.9116 106.6627 111.2037 106.3958 108.6235 109.7325 109.5989 111.2529 114.4288 109.5469 110.3462 109.0366 108.0546 104.9912 112.0929 110.8684 110.0567 109.2251 109.1403 105.2163 114.845 109.8515 108.2575 108.2834 109.0655 106.1907 111.1807 108.5681 109.5877 111.5732 111.1159 104.5829 110.4061 110.0398 110.0178 109.7666 110.6981 105.8163 111.1141 109.4171 108.1803 110.5279 110.7927 106.6775 114.1574 108.7492 108.92 109.4611 109.4219 105.7944 124.2686 122.3934 113.3289 121.683 122.5989 115.4193 119.0997 126.8909 114.009 119.838 120.3685 119.7933 106.4691 110.1418 109.6307 111.8357 111.3134 107.4597 120.0265 119.9967 119.9762 119.9148 120.2966 119.7884 120.1653 119.6206 120.2138 120.248 119.7874 119.9645 119.8517 120.0809 120.0671 107.5578 112.05 111.8296 108.232 108.0388 108.983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 21 21 21 17 17 17 44 44 44 8 8 44 44 19 19 19 45 45 45 9 9 45 45 18 18 18 46 46 46 15 15 46 46 5 5 5 18 18 18 28 28 28 5 5 13 13 28 28 6 6 6 17 17 17 29 29 29 6 6 14 14 29 29 12 12 12 30 30 30 31 31 31 11 11 11 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 38 38 39 39 12 12 42 42 43 43 14 14 23 23 14 14 22 22 20 20 49 49 20 20 50 50 22 22 51 51 23 23 52 52 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 21 21 21 27 27 27 8 8 8 8 8 8 17 17 17 17 9 9 9 9 9 9 19 19 19 19 15 15 15 15 15 15 18 18 18 18 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 13 47 48 54 55 56 13 18 28 13 18 28 2 9 2 9 14 17 29 14 17 29 4 16 4 16 11 40 41 11 40 41 3 8 3 8 21 36 37 21 36 37 21 36 37 3 7 3 7 3 7 20 38 39 20 38 39 20 38 39 2 5 2 5 2 5 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 7 40 41 7 40 41 7 40 41 19 42 43 19 42 43 19 42 43 1 47 48 1 47 48 1 47 48 22 23 22 23 22 23 4 6 4 6 4 6 24 49 24 49 25 50 25 50 26 51 26 51 26 52 26 52 25 53 25 53 24 53 24 53 169.1338 47.6973 -70.3451 176.585 57.7553 -64.9499 -48.6338 75.0478 -168.605 144.9745 -91.3439 25.0033 6.5683 -172.3549 172.504 -6.4192 165.5282 -75.023 44.8372 -29.6449 89.804 -150.3359 -7.2954 172.9256 -171.2525 8.9686 126.0173 3.6949 -112.1566 -37.5217 -159.8442 84.3044 9.66 -176.4643 172.0335 -14.0908 -67.2726 169.6244 55.9553 168.1461 45.0432 -68.626 51.7885 -71.3144 175.0165 -141.881 44.3054 -16.4109 169.7754 101.3588 -72.4548 -172.284 66.3982 -49.8118 70.2766 -51.0412 -167.2512 -52.169 -173.4868 70.3032 -78.9555 99.9907 41.4474 -139.6064 162.9053 -18.1485 -153.3264 -30.9779 85.0117 83.8931 -153.7584 -37.7688 -31.2204 91.1281 -152.8823 54.8925 -67.4326 177.0192 177.9489 55.6238 -59.9244 -68.4554 169.2195 53.6713 65.192 -173.1316 -55.099 -58.0865 63.5899 -178.3775 -172.6224 -50.946 67.0866 49.5241 -73.0135 172.139 172.692 50.1544 -64.6931 -72.1643 165.2981 50.4506 -178.7532 -58.4028 61.815 -57.3919 62.9585 -176.8238 58.899 179.2493 -60.5329 -85.383 94.4458 36.0969 -144.0743 152.5446 -27.6266 5.9376 -174.3039 128.0858 -52.1557 -116.4032 63.3553 -179.9793 0.3109 0.1909 -179.5189 179.9323 0.0924 -0.2388 179.9213 -0.027 179.7751 179.6829 -0.515 0.1234 -179.793 179.9641 0.0477 -0.0891 179.7338 -179.89 -0.0671 0.0408 -179.7821 179.9571 0.1342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 336 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 56 56 56 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= 125903 LenC2= 21371 LenP2D= 64414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 9.64D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00225 0.00255 0.00266 0.00341 0.00376 0.00452 0.00468 0.00532 0.00543 0.00643 0.00789 0.00840 0.01017 0.01130 0.01218 0.01360 0.01438 0.01659 0.01910 0.02070 0.02086 0.02100 0.02106 0.02112 0.02113 0.02120 0.02257 0.02746 0.03018 0.03153 0.03408 0.03640 0.03819 0.03988 0.04152 0.04449 0.04558 0.04566 0.04681 0.04799 0.04820 0.04999 0.05102 0.05196 0.05415 0.05508 0.05546 0.05566 0.06036 0.06206 0.06872 0.08045 0.08069 0.08324 0.08682 0.08892 0.08918 0.09054 0.09109 0.09724 0.09789 0.10237 0.10474 0.11145 0.11923 0.12052 0.12422 0.12729 0.12983 0.13684 0.13963 0.14611 0.14816 0.15658 0.15846 0.15882 0.15998 0.15999 0.16001 0.16007 0.16010 0.16034 0.16058 0.17077 0.19464 0.20344 0.21057 0.21359 0.21710 0.21972 0.21994 0.22107 0.22160 0.22401 0.23323 0.23450 0.23788 0.24186 0.24362 0.24825 0.24934 0.25335 0.25443 0.25548 0.26668 0.26708 0.27359 0.28389 0.28606 0.28742 0.28979 0.29454 0.29944 0.30342 0.30642 0.30954 0.31078 0.31213 0.31844 0.31908 0.32070 0.32112 0.32218 0.32245 0.32396 0.32503 0.32505 0.32671 0.32718 0.32783 0.32865 0.32892 0.32933 0.33097 0.33250 0.33666 0.33828 0.34290 0.34331 0.34345 0.34662 0.34817 0.34984 0.35067 0.35086 0.36841 0.41666 0.41712 0.43119 0.43546 0.43779 0.44894 0.45316 0.45789 0.45907 0.45967 0.46239 0.47737 0.79412 0.94120 0.96635 RFO step: Lambda=-9.68220805D-07. 1 2 3 0.00147458 0.00000241 0.00000000 0.00000173 0.00000102 0.00000102 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 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 3.58333 3.55695 2.39752 2.39489 2.41452 2.80131 2.60782 1.93447 2.79694 2.61465 1.93242 2.78743 2.59807 1.93555 2.92700 2.96070 2.09771 2.92740 2.94091 2.08750 2.93757 2.93024 2.09308 2.08836 2.92124 2.09287 2.09134 2.93421 2.09458 2.08998 2.90270 2.08592 2.08406 2.88042 2.09172 2.09050 2.08779 2.09663 2.89626 2.09307 2.09553 2.68171 2.68181 2.09109 2.08761 2.67039 2.07113 2.67099 2.07447 2.67289 2.07085 2.67339 2.07114 2.07123 2.08138 2.08386 2.08305 1.71015 2.16110 2.07400 2.03853 2.12105 2.05010 2.09036 2.15324 2.05961 2.06909 1.97904 1.95935 1.84512 1.94091 1.88525 1.84482 1.93410 1.87300 1.86995 1.93378 1.92433 1.92708 2.02681 1.90141 1.92081 1.88959 1.86977 1.84690 1.96593 1.93702 1.92225 1.87686 1.90071 1.85719 2.02414 1.92401 1.87976 1.87061 1.89610 1.86290 1.94328 1.87127 1.89995 1.93842 1.93544 1.87281 1.95298 1.88144 1.88481 1.92301 1.92594 1.89395 1.91751 1.88176 1.92381 1.94714 1.92632 1.86628 2.00302 1.92867 1.88999 1.90188 1.88353 1.85002 2.16959 2.10995 2.00206 2.15836 2.12295 2.00028 2.10890 2.16048 2.01379 2.10772 2.10347 2.07166 1.91481 1.87728 1.87416 1.94227 1.94472 1.90814 2.10613 2.08556 2.09148 2.10795 2.08610 2.08909 2.09757 2.08182 2.10379 2.09537 2.09245 2.09536 2.08768 2.09891 2.09657 1.86528 1.92416 1.92640 1.91465 1.91027 1.92224 3.08290 0.96783 -1.08415 3.10796 1.02811 -1.09940 -1.03925 1.17870 -3.10139 2.25540 -1.80984 0.19326 0.04470 -3.03674 3.03610 -0.04534 2.77979 -1.38993 0.67978 -0.58461 1.52884 -2.68463 -0.07615 3.07063 -2.98989 0.15689 2.70094 0.57556 -1.45573 -0.38604 -2.51142 1.74047 0.08130 -3.12024 -3.11519 -0.03354 -1.13198 3.02767 1.00695 2.92363 0.80009 -1.22063 0.90677 -1.21677 3.04570 -2.74383 0.45636 -0.50562 2.69457 1.53607 -1.54693 -3.00224 1.16386 -0.87923 1.20379 -0.91330 -2.95639 -0.93491 -3.05200 1.18809 -1.31010 1.77358 0.80355 -2.39594 2.94065 -0.25884 -2.67062 -0.56510 1.48694 1.47438 -2.70328 -0.65124 -0.54324 1.56228 -2.66886 0.92857 -1.20054 3.05642 3.07295 0.94384 -1.08238 -1.22560 2.92847 0.90225 1.16888 -3.02843 -0.95614 -0.97080 1.11507 -3.09582 -2.97654 -0.89066 1.18163 0.82223 -1.33660 2.92740 2.97941 0.82058 -1.19860 -1.29693 2.82743 0.80825 3.06403 -1.14371 0.99093 -1.13513 0.94031 3.07495 0.94567 3.02112 -1.12744 -1.50471 1.60901 0.58820 -2.58126 2.67932 -0.49015 0.42289 -2.72406 2.59592 -0.55103 -1.68584 1.45039 3.11040 -0.02533 -0.00381 -3.13955 -3.11407 0.03803 0.00022 -3.13087 0.00429 -3.13275 3.14001 0.00297 0.00290 -3.13279 3.13398 -0.00172 -0.00112 3.13167 3.13586 -0.01453 -0.00245 -3.13525 3.13323 0.00043 0.00008 0.00008 -0.00008 -0.00017 0.00010 -0.00005 -0.00003 -0.00004 0.00009 -0.00004 0.00003 0.00001 0.00002 0.00002 -0.00005 -0.00003 -0.00004 -0.00012 0.00000 -0.00001 -0.00001 -0.00006 0.00002 -0.00004 0.00002 0.00004 -0.00001 0.00012 -0.00002 0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00006 0.00005 0.00002 0.00006 -0.00005 0.00005 0.00004 -0.00001 -0.00003 0.00003 0.00001 0.00005 0.00000 0.00005 0.00001 0.00004 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00007 -0.00010 0.00000 0.00010 -0.00007 0.00002 0.00004 0.00001 -0.00004 0.00003 -0.00005 0.00008 -0.00001 -0.00006 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00008 0.00002 0.00003 0.00003 0.00002 -0.00002 -0.00005 0.00000 0.00002 0.00004 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00006 -0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00005 0.00002 -0.00004 0.00001 0.00015 -0.00007 0.00002 -0.00001 -0.00011 0.00001 -0.00005 -0.00003 0.00007 0.00005 -0.00003 -0.00002 -0.00011 0.00007 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00007 -0.00006 0.00009 -0.00005 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00005 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00007 0.00003 0.00004 0.00002 -0.00002 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00010 -0.00004 0.00010 -0.00008 0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00045 -0.00004 0.00009 -0.00008 -0.00039 0.00004 -0.00014 0.00077 -0.00020 0.00007 0.00019 0.00017 -0.00027 0.00003 -0.00018 0.00015 0.00001 -0.00006 -0.00010 0.00023 -0.00024 0.00005 -0.00031 0.00022 0.00059 -0.00075 0.00022 0.00069 -0.00033 0.00028 -0.00033 -0.00020 -0.00016 -0.00002 -0.00038 0.00040 0.00018 -0.00001 -0.00015 -0.00024 0.00035 -0.00010 -0.00005 0.00000 0.00005 0.00004 -0.00013 -0.00002 -0.00009 0.00016 0.00003 -0.00005 -0.00005 0.00010 -0.00003 0.00005 -0.00002 0.00002 0.00010 -0.00012 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00015 -0.00018 0.00007 0.00010 0.00014 -0.00011 0.00006 0.00010 -0.00121 -0.00122 -0.00118 0.00036 -0.00003 0.00026 0.00060 0.00021 0.00050 -0.00059 -0.00053 -0.00086 -0.00080 0.00010 -0.00014 0.00029 -0.00038 -0.00062 -0.00019 0.00157 -0.00295 0.00209 -0.00244 -0.00363 -0.00418 -0.00438 -0.00448 -0.00503 -0.00523 0.00024 0.00056 0.00106 0.00139 -0.00016 0.00001 0.00004 -0.00003 0.00014 0.00017 -0.00013 0.00004 0.00007 0.00199 0.00166 0.00159 0.00126 0.00174 0.00141 0.00009 0.00012 0.00043 0.00035 0.00038 0.00070 0.00001 0.00004 0.00035 0.00008 0.00003 -0.00030 -0.00035 -0.00021 -0.00026 0.00026 0.00043 0.00080 0.00004 0.00021 0.00058 0.00006 0.00023 0.00060 -0.00252 -0.00196 -0.00154 -0.00228 -0.00173 -0.00131 -0.00225 -0.00170 -0.00128 0.00147 0.00148 0.00165 0.00137 0.00139 0.00156 0.00105 0.00107 0.00123 0.00405 0.00424 0.00445 0.00337 0.00357 0.00378 0.00345 0.00365 0.00386 0.00100 0.00081 0.00089 0.00109 0.00091 0.00099 0.00071 0.00052 0.00060 0.00003 0.00008 0.00007 0.00012 -0.00016 -0.00010 -0.00493 -0.00026 -0.00513 -0.00046 -0.00560 -0.00092 0.00022 0.00050 0.00017 0.00045 -0.00007 -0.00018 -0.00002 -0.00013 -0.00014 -0.00025 -0.00042 -0.00052 -0.00016 -0.00010 -0.00005 0.00001 -0.00004 0.00016 0.00006 0.00026 0.00019 -0.00001 0.00013 -0.00007 3.58365 3.55729 2.39747 2.39468 2.41472 2.80135 2.60781 1.93444 2.79715 2.61453 1.93249 2.78749 2.59827 1.93565 2.92682 2.96063 2.09766 2.92706 2.94089 2.08758 2.93762 2.93004 2.09310 2.08829 2.92132 2.09292 2.09128 2.93421 2.09455 2.09010 2.90265 2.08592 2.08405 2.88043 2.09173 2.09051 2.08763 2.09680 2.89634 2.09328 2.09543 2.68179 2.68183 2.09104 2.08749 2.67041 2.07115 2.67104 2.07444 2.67294 2.07087 2.67341 2.07114 2.07120 2.08127 2.08378 2.08299 1.70985 2.16088 2.07388 2.03883 2.12115 2.04991 2.09036 2.15338 2.05913 2.06946 1.97875 1.95959 1.84519 1.94065 1.88543 1.84493 1.93384 1.87294 1.87007 1.93375 1.92424 1.92742 2.02696 1.90149 1.92059 1.88962 1.86967 1.84695 1.96506 1.93729 1.92240 1.87731 1.90067 1.85728 2.02406 1.92362 1.87981 1.87047 1.89687 1.86270 1.94335 1.87145 1.90012 1.93814 1.93547 1.87262 1.95313 1.88145 1.88476 1.92290 1.92617 1.89371 1.91757 1.88145 1.92403 1.94773 1.92557 1.86650 2.00371 1.92833 1.89028 1.90155 1.88333 1.84986 2.16957 2.10957 2.00246 2.15854 2.12295 2.00012 2.10867 2.16083 2.01369 2.10767 2.10347 2.07171 1.91484 1.87715 1.87414 1.94218 1.94488 1.90817 2.10608 2.08551 2.09158 2.10792 2.08615 2.08906 2.09759 2.08192 2.10367 2.09537 2.09246 2.09535 2.08769 2.09890 2.09656 1.86530 1.92400 1.92622 1.91472 1.91036 1.92238 3.08279 0.96789 -1.08405 3.10675 1.02689 -1.10057 -1.03889 1.17867 -3.10113 2.25600 -1.80963 0.19376 0.04411 -3.03726 3.03523 -0.04614 2.77990 -1.39007 0.68008 -0.58500 1.52822 -2.68482 -0.07458 3.06768 -2.98780 0.15445 2.69731 0.57138 -1.46012 -0.39051 -2.51645 1.73524 0.08153 -3.11967 -3.11413 -0.03215 -1.13214 3.02768 1.00699 2.92359 0.80023 -1.22046 0.90663 -1.21673 3.04576 -2.74184 0.45802 -0.50403 2.69583 1.53781 -1.54552 -3.00215 1.16397 -0.87881 1.20414 -0.91292 -2.95570 -0.93490 -3.05197 1.18844 -1.31003 1.77361 0.80325 -2.39629 2.94044 -0.25910 -2.67037 -0.56468 1.48774 1.47442 -2.70307 -0.65066 -0.54319 1.56250 -2.66827 0.92605 -1.20250 3.05488 3.07067 0.94211 -1.08369 -1.22786 2.92678 0.90097 1.17034 -3.02695 -0.95449 -0.96943 1.11647 -3.09426 -2.97549 -0.88959 1.18286 0.82628 -1.33236 2.93186 2.98279 0.82415 -1.19482 -1.29348 2.83107 0.81210 3.06503 -1.14290 0.99182 -1.13403 0.94122 3.07594 0.94638 3.02163 -1.12683 -1.50468 1.60910 0.58827 -2.58114 2.67916 -0.49025 0.41796 -2.72431 2.59079 -0.55149 -1.69144 1.44947 3.11063 -0.02483 -0.00364 -3.13910 -3.11414 0.03785 0.00020 -3.13100 0.00415 -3.13299 3.13960 0.00245 0.00274 -3.13289 3.13393 -0.00171 -0.00116 3.13183 3.13593 -0.01427 -0.00225 -3.13526 3.13337 0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000036 0.008960 0.001475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.952282e-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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 27 21 27 17 18 19 8 17 44 9 19 45 15 18 46 13 18 28 14 17 29 11 12 30 31 15 32 33 16 34 35 21 36 37 20 38 39 40 41 19 42 43 22 23 47 48 24 49 25 50 26 51 26 52 53 54 55 56 1.8962 1.8823 1.2687 1.2673 1.2777 1.4824 1.38 1.0237 1.4801 1.3836 1.0226 1.475 1.3748 1.0242 1.5489 1.5667 1.1101 1.5491 1.5563 1.1047 1.5545 1.5506 1.1076 1.1051 1.5459 1.1075 1.1067 1.5527 1.1084 1.106 1.536 1.1038 1.1028 1.5243 1.1069 1.1062 1.1048 1.1095 1.5326 1.1076 1.1089 1.4191 1.4192 1.1066 1.1047 1.4131 1.096 1.4134 1.0978 1.4144 1.0958 1.4147 1.096 1.096 1.1014 1.1027 1.1023 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 21 8 8 17 9 9 19 15 15 18 5 5 5 13 13 18 6 6 6 14 14 17 11 11 11 12 12 30 10 10 10 15 15 32 10 10 10 16 16 34 8 8 8 21 21 36 9 9 9 20 20 38 7 7 7 11 11 40 12 12 12 19 19 42 2 2 5 3 3 7 4 4 6 14 14 22 1 1 1 13 13 47 20 20 24 20 20 25 22 22 26 23 23 26 24 24 25 1 1 1 54 54 55 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 27 17 44 44 19 45 45 18 46 46 13 18 28 18 28 28 14 17 29 17 29 29 12 30 31 30 31 31 15 32 33 32 33 33 16 34 35 34 35 35 21 36 37 36 37 37 20 38 39 38 39 39 11 40 41 40 41 41 19 42 43 42 43 43 5 9 9 7 8 8 6 16 16 22 23 23 13 47 48 47 48 48 24 49 49 25 50 50 26 51 51 26 52 52 25 53 53 54 55 56 55 56 56 97.9844 123.8216 118.8317 116.7993 121.527 117.4623 119.7688 123.3714 118.0067 118.5501 113.3904 112.2625 105.7179 111.2058 108.0169 105.7002 110.8159 107.315 107.1402 110.7976 110.2559 110.4135 116.1279 108.9427 110.0544 108.2657 107.1298 105.8195 112.6395 110.9833 110.1366 107.5359 108.9028 106.4093 115.9749 110.2379 107.7025 107.1778 108.6387 106.7362 111.3418 107.2158 108.8591 111.0631 110.8928 107.3041 111.8976 107.7983 107.9918 110.1801 110.3481 108.5155 109.8653 107.817 110.2263 111.5631 110.3699 106.9302 114.7645 110.5046 108.2887 108.9697 107.9182 105.9986 124.3083 120.8913 114.7097 123.6647 121.6364 114.6074 120.8312 123.7861 115.3819 120.7635 120.52 118.6976 109.7104 107.56 107.3814 111.2836 111.4243 109.3286 120.6723 119.4939 119.8329 120.7766 119.5248 119.6959 120.182 119.2794 120.5381 120.0556 119.8884 120.0551 119.6153 120.2584 120.1244 106.8727 110.2462 110.3745 109.7015 109.4501 110.1362 -DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 27 27 27 21 21 21 17 17 17 44 44 44 8 8 44 44 19 19 19 45 45 45 9 9 45 45 18 18 18 46 46 46 15 15 46 46 5 5 5 18 18 18 28 28 28 5 5 13 13 28 28 6 6 6 17 17 17 29 29 29 6 6 14 14 29 29 12 12 12 30 30 30 31 31 31 11 11 11 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 8 8 8 36 36 36 37 37 37 9 9 38 38 39 39 12 12 42 42 43 43 14 14 23 23 14 14 22 22 20 20 49 49 20 20 50 50 22 22 51 51 23 23 52 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 21 21 21 27 27 27 8 8 8 8 8 8 17 17 17 17 9 9 9 9 9 9 19 19 19 19 15 15 15 15 15 15 18 18 18 18 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 13 47 48 54 55 56 13 18 28 13 18 28 2 9 2 9 14 17 29 14 17 29 4 16 4 16 11 40 41 11 40 41 3 8 3 8 21 36 37 21 36 37 21 36 37 3 7 3 7 3 7 20 38 39 20 38 39 20 38 39 2 5 2 5 2 5 15 32 33 15 32 33 15 32 33 16 34 35 16 34 35 16 34 35 7 40 41 7 40 41 7 40 41 19 42 43 19 42 43 19 42 43 1 47 48 1 47 48 1 47 48 22 23 22 23 22 23 4 6 4 6 4 6 24 49 24 49 25 50 25 50 26 51 26 51 26 52 26 52 25 53 25 53 24 53 24 176.6369 55.4527 -62.1171 178.0731 58.9062 -62.9909 -59.5445 67.5346 -177.6963 129.2247 -103.6962 11.0729 2.5609 -173.9922 173.9555 -2.5976 159.2705 -79.6373 38.9487 -33.4959 87.5963 -153.8177 -4.3629 175.9342 -171.3081 8.9891 154.7525 32.9772 -83.4075 -22.1184 -143.8936 99.7217 4.658 -178.7765 -178.4872 -1.9217 -64.8576 173.4728 57.6939 167.5114 45.8418 -69.937 51.9539 -69.7157 174.5055 -157.2099 26.1475 -28.9699 154.3875 88.0102 -88.6324 -172.0155 66.6841 -50.3764 68.972 -52.3284 -169.3889 -53.5665 -174.8669 68.0726 -75.0635 101.6189 46.0402 -137.2774 168.487 -14.8307 -153.0155 -32.378 85.1956 84.4758 -154.8868 -37.3131 -31.1256 89.5119 -152.9145 53.2032 -68.7858 175.1201 176.0672 54.0781 -62.016 -70.2219 167.7891 51.695 66.9717 -173.5164 -54.7828 -55.6229 63.889 -177.3773 -170.5432 -51.0313 67.7024 47.1101 -76.5817 167.7278 170.7078 47.016 -68.6745 -74.3086 161.9996 46.3091 175.5562 -65.5296 56.7759 -65.0381 53.8761 176.1816 54.183 173.0972 -64.5973 -86.2132 92.1897 33.7016 -147.8955 153.5135 -28.0836 24.23 -156.077 148.7353 -31.5718 -96.5915 83.1015 178.213 -1.4516 -0.2185 -179.8831 -178.4229 2.1789 0.0126 -179.3856 0.246 -179.4931 179.9095 0.1704 0.1664 -179.4955 179.5636 -0.0983 -0.0642 179.4318 179.6716 -0.8324 -0.1402 -179.6368 179.5211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 362.2972999999997 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1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 1 -1.2877 6.0750 -2.5799 6.7245 -149.4111 -177.2002 -169.3941 -12.0124 -10.7466 14.8546 15.9241 -11.8651 -4.0589 -12.0124 -10.7466 14.8546 -72.6919 225.1604 20.6852 5.7310 36.2044 -18.6003 -19.4985 42.5680 -16.7206 -17.1927 -9575.1491 -5652.3879 -745.5804 312.0654 -210.5430 426.8179 22.2957 -14.3722 -55.6253 -2546.1647 -1862.0995 -998.5003 -27.2435 -95.5902 191.8276 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 362.2972999999997 AuxInfo=1/0/N:27,26,10,24,25,12,11,22,23,16,13,15,21,14,20,8,9,19,18,17,7,6,5,4,3,2,1/E:(4,5)(8,9)/CRV:2.3,4.3,5.3,8.3,9.3,15.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:56SO1O1O1NNNCCCCCCCCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;;s10;s10;s8;s9;s7s11;s12;s2s5s9;s3s7s8;s4s6s16;s14;s1s13;s20;s20;s22;s23;s24s25;s1;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;s7;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2436916 0.1202125 0.0869135 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 125903 LenC2= 21351 LenP2D= 64223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.05D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 316 316 316 316 316 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1565.34574895843 -1565.22507561244 0.120673345994 -1565.72573411460 -0.500658502164 -1565.68512690499 0.040607209616 -1565.89846467433 -0.213337769344 -1565.94351548280 -0.045050808470 -1565.94634664351 -0.002831160704 -1565.94684599309 -0.000499349582 -1565.94687593696 -0.000029943871 -1565.94701985877 -0.000143921810 -1565.94702310086 -0.000003242090 -1565.94701234281 0.000010758049 -1565.94702775482 -0.000015412013 -1565.94702817399 -0.000000419169 -1565.94702817873 -0.000000004737 -1565.94702817900 -0.000000000274 -1565.94702817901 -0.000000000010 -1565.94702817910 -0.000000000085 -1565.94702818 18 1.560119301214e+03 -9.259335879026e+03 3.338103259134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 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. -5.06615263e-01 2.39008753e+00 -1.01499663e+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 16 8 8 8 7 7 7 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 -0.002730180 -0.013085643 0.028340112 0.006354999 -0.025454653 0.067329870 -0.010542203 -0.055873147 0.039193332 0.000891488 -0.023866609 -0.066307257 -0.000144474 -0.001668826 -0.004922088 -0.002445696 -0.002055383 -0.009594481 -0.004479066 0.002440160 0.008779078 0.000838165 -0.000972536 0.000474693 -0.003115228 0.004083443 -0.006016894 -0.000544447 -0.002311292 -0.011756505 -0.003340120 -0.002778296 0.004911135 -0.006016201 0.008898290 -0.007147696 -0.008304570 -0.005311748 0.009146301 -0.003214026 0.007337336 0.010647791 0.000277832 -0.010075427 0.000473099 -0.009936466 0.004833820 0.008523706 -0.008922746 0.023388184 -0.075043407 0.000998575 0.046505394 -0.039852015 0.019543951 0.027142661 0.067984235 -0.006374912 0.004142882 0.007378967 -0.002853954 0.013477529 -0.010247090 -0.003066956 -0.006904298 0.006296338 -0.000390944 0.003196392 -0.002457371 0.005213433 -0.009772147 0.001675350 0.004698470 0.006793412 -0.007786508 0.008927946 -0.003453639 -0.003687746 0.017802399 -0.002759819 -0.011126366 0.000281538 0.004308493 0.009376290 -0.003321872 -0.003519090 0.011891113 -0.000989990 0.000161944 0.001053783 -0.005327619 0.002543123 0.004898286 0.001658218 -0.003039340 -0.001562437 -0.000967320 -0.000874164 -0.000352928 0.000605320 0.000208305 0.000546642 -0.000088804 -0.000998027 0.001570277 0.002074806 0.005533534 -0.004750659 0.000078406 -0.001829464 -0.010491314 -0.002429745 -0.001847755 -0.005204718 -0.001444935 -0.001363119 -0.003711417 0.005411862 0.005142311 -0.007245229 -0.001012961 0.002125581 0.002774565 0.003694333 0.002110258 -0.002467208 0.001207464 -0.002415978 -0.000393415 0.002458355 0.005290476 0.005065770 -0.003768496 0.002126090 0.004485041 0.005514099 -0.001806574 -0.000385468 -0.000879474 -0.002984202 -0.001508304 -0.000854596 -0.001348478 0.000110500 -0.000060221 0.000707356 0.001079754 -0.002894058 0.005612769 -0.000624185 0.001558134 -0.003643971 0.001351905 0.002711639 0.002945782 -0.003197803 0.004942601 -0.001352738 -0.002141283 0.001552706 -0.001234443 0.001560366 0.002528483 0.006072400 -0.001534294 -0.001362947 -0.002527119 -0.005402215 0.075043407 0.014517472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1565.97338155026 -1565.97349935478 -0.000117804514 -1565.97349681475 0.000002540025 -1565.97374063175 -0.000243816999 -1565.97374435552 -0.000003723767 -1565.97374173263 0.000002622890 -1565.97374699116 -0.000005258533 -1565.97374708508 -0.000000093922 -1565.97374709045 -0.000000005366 -1565.97374709091 -0.000000000464 -1565.97374709090 0.000000000009 -1565.97374709094 -0.000000000033 -1565.97374709 12 1.559049902077e+03 -9.212442801570e+03 3.315125877327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361382 IEndB= 361382 NGot= 939524096 MDV= 939292587 LenX= 939292587 LenY= 939179250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-18.723986 -14.049262 -14.041355 -14.017395 -10.021386 -10.009681 -9.992463 -9.966554 -9.957889 -9.930187 -9.926676 -9.921193 -9.918236 -9.914956 -9.910657 -9.910015 -9.909980 -9.909788 -9.908945 -9.906035 -9.904004 -9.903079 -9.898201 -9.890827 -7.664487 -5.688052 -5.683444 -5.672945 -0.968318 -0.956522 -0.936932 -0.866090 -0.860890 -0.835087 -0.782571 -0.744951 -0.735769 -0.725802 -0.704477 -0.690906 -0.675920 -0.672316 -0.649543 -0.631759 -0.600074 -0.584371 -0.571777 -0.552363 -0.548570 -0.544357 -0.529977 -0.526410 -0.519412 -0.508926 -0.496463 -0.467071 -0.461921 -0.455245 -0.449723 -0.440410 -0.432722 -0.416844 -0.410550 -0.406354 -0.403499 -0.398473 -0.394798 -0.382364 -0.377369 -0.375860 -0.372755 -0.370543 -0.367168 -0.364405 -0.361161 -0.359276 -0.348531 -0.344701 -0.343007 -0.337976 -0.333116 -0.325740 -0.319606 -0.318761 -0.307665 -0.304306 -0.302227 -0.300626 -0.298028 -0.294258 -0.292348 -0.286293 -0.262839 -0.251613 -0.240026 -0.228572 -0.225134 -0.222894 -0.209657 -0.207710 -0.190913 -0.175614 -0.053319 -0.044315 -0.041768 -0.035327 -0.015069 0.013824 0.031914 0.037891 0.047916 0.073847 0.076688 0.080168 0.082723 0.086052 0.091337 0.100367 0.101022 0.110258 0.110761 0.117825 0.119626 0.125033 0.127135 0.131342 0.131674 0.135975 0.139351 0.142221 0.147833 0.149092 0.153449 0.154215 0.159247 0.162602 0.165494 0.170925 0.174485 0.178634 0.181561 0.183920 0.190038 0.191740 0.194666 0.200543 0.201426 0.210518 0.214440 0.217609 0.222155 0.227910 0.231705 0.236384 0.236555 0.244361 0.247742 0.256783 0.258769 0.265143 0.268093 0.274386 0.276983 0.282303 0.285938 0.292484 0.295141 0.298343 0.308611 0.314201 0.316086 0.322646 0.325129 0.331341 0.335007 0.338881 0.346581 0.347715 0.353844 0.358454 0.363711 0.365516 0.374242 0.375461 0.381103 0.385662 0.390776 0.393649 0.395810 0.401807 0.407275 0.412677 0.416984 0.424355 0.431981 0.435603 0.443039 0.446321 0.454916 0.463916 0.464464 0.470617 0.481440 0.482218 0.485507 0.494802 0.503063 0.509161 0.513163 0.519716 0.526986 0.534604 0.536021 0.547550 0.552352 0.561973 0.572451 0.580072 0.588467 0.610226 0.616238 0.624512 0.628409 0.641522 0.649134 0.664474 0.674749 0.685301 0.697625 0.707015 0.715240 0.726263 0.736737 0.750158 0.755785 0.770593 0.777906 0.794186 0.804528 0.813189 0.823428 0.836648 0.842177 0.857494 0.861278 0.874808 0.887958 0.892130 0.893092 0.908554 0.914580 0.918490 0.927530 0.943725 0.949685 0.963586 0.978016 0.982184 0.991314 1.002713 1.009609 1.019522 1.021882 1.035935 1.043476 1.058844 1.069643 1.078699 1.085374 1.096001 1.098796 1.115020 1.121909 1.128588 1.138458 1.143014 1.146310 1.149682 1.163337 1.180607 1.191690 1.201615 1.221345 1.233121 1.233890 1.256522 1.273178 1.288533 1.332616 1.351962 1.374038 1.385403 1.392601 1.432832 1.464709 1.484984 1.509189 1.533596 1.603340 1.710588 1.750276 1.793545 5.158996 5.170931 5.250216 7.398788 22.323491 22.405354 22.448382 22.482033 22.509497 22.537285 22.543636 22.556637 22.571184 22.572696 22.604296 22.621469 22.625787 22.646162 22.652551 22.665723 22.672167 22.680962 22.683319 22.781071 31.484063 31.512540 31.525007 41.568852 41.574131 41.593941 191.636010 121.096412 29.117331 29.116881 29.117629 22.044766 22.044867 22.044891 15.957849 15.956350 15.957182 15.957416 15.958371 15.958978 15.956305 15.955584 15.955919 15.957491 15.955804 15.958769 15.955056 15.956972 15.956159 15.955531 15.957775 15.954328 15.958090 15.956658 18.393297 17.453400 17.460504 17.474358 2.370904 2.473570 2.462308 2.163211 2.090631 2.076860 1.482895 1.443996 1.513764 1.546771 1.568807 1.607661 1.606211 1.631710 1.507802 1.517615 1.550309 1.587541 1.630505 1.555067 1.433472 1.646991 1.562082 1.596813 1.387086 1.542038 1.368742 1.364778 1.077257 1.230749 1.316914 1.191956 1.156223 1.267202 1.311200 1.327263 1.139520 1.328446 1.250030 1.264456 1.340002 1.184244 1.287699 1.699219 1.064817 1.477009 1.741155 1.499561 1.470524 1.428534 1.399078 1.825056 1.401405 1.436213 1.554152 1.072892 1.477896 1.469272 1.445857 1.182452 1.363221 1.425877 1.321189 1.339377 1.772935 1.995089 2.100104 1.161270 1.340387 2.226520 2.053138 2.149992 2.331162 1.835374 2.046260 1.623109 1.497276 1.869882 2.103655 1.823963 2.090709 1.265525 1.471373 1.186032 1.144815 1.302839 1.270842 1.447278 1.360468 1.568198 1.225053 1.314375 1.200381 1.201486 1.261641 1.271443 1.369064 1.215670 1.402915 1.269846 1.253484 1.364979 1.344125 1.426997 1.384295 1.361090 1.350650 1.358322 1.377518 1.409735 1.577575 1.458186 1.367748 1.425932 1.593923 1.375986 1.407959 1.463707 1.752442 1.254289 1.489119 1.440859 1.310247 1.363264 1.347985 1.656611 1.622689 1.501317 1.383953 1.508171 1.488946 1.534383 1.564326 1.334819 1.398808 1.500205 1.329754 1.387718 1.641405 1.462068 1.542946 1.613365 1.540445 1.566982 1.778622 1.823406 1.944658 1.918119 1.884653 2.050281 1.778445 2.005564 1.956611 2.040939 1.760778 2.330849 2.124953 2.005996 1.817198 1.661089 1.933944 2.169954 2.017755 1.994446 1.987238 1.964385 2.138976 2.189738 2.064684 2.290944 2.214666 2.319208 2.134604 2.634780 2.383648 2.085554 2.045389 2.250114 2.105788 2.246678 2.673967 2.410504 2.333718 2.012009 2.156541 2.260837 2.313985 2.072374 2.146258 2.226125 2.192226 2.633523 2.148573 2.628870 2.385958 2.244970 2.175775 2.395500 1.980851 2.392340 2.267971 2.402831 2.254479 2.342622 2.292846 2.580776 2.496331 2.480053 2.656784 2.546547 2.581196 2.699142 2.773940 2.703710 2.577691 2.715795 2.702140 2.754154 2.829701 2.941813 2.836056 2.852549 2.850723 2.899146 2.907344 2.838410 2.922014 2.877402 2.893285 2.864730 3.013141 3.018917 2.882048 2.882515 2.978596 2.916021 2.877521 2.851134 2.911067 2.736327 2.816105 2.683692 2.684977 2.731593 2.715889 2.734546 2.688299 2.692084 2.747982 2.707077 2.799100 2.747288 2.815995 2.706106 2.737829 2.796400 2.759535 2.836429 2.866383 3.065748 2.972447 2.842579 2.979256 2.985633 2.886082 3.379610 2.987089 3.316602 3.249698 3.304491 3.778644 5.144362 5.242613 5.257743 13.882616 13.844740 13.875910 29.714056 57.408852 57.409510 57.409085 57.403063 57.414751 57.408772 57.398220 57.406848 57.404603 57.401635 57.398414 57.397840 57.397716 57.385764 57.392158 57.383317 57.374244 57.377367 57.395585 57.382859 80.074118 80.072909 80.070490 105.844211 105.843152 105.841358 495.151840 1.559049902077D+03 PT14401.100S Wed Nov 1 04:08:09 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74105 1.22735 0.97771 1.00880 1.07279 0.87342 1.78945 1.80735 1.79805 0.21256 0.21022 0.21163 0.58144 0.80522 0.68651 0.35833 0.84776 0.62951 1.13251 0.85916 0.97100 0.86586 1.04396 1.26744 1.06921 0.38972 0.40409 0.24963 1.13252 0.85920 0.97283 0.85784 1.28404 1.05301 1.04124 0.44049 0.25818 0.36510 1.13249 0.85921 0.96537 0.87995 1.29196 1.05149 1.04100 0.45690 0.38253 0.25350 1.15918 0.83106 0.82185 0.74606 1.15295 0.96756 0.98479 0.49217 0.11472 0.11902 1.15920 0.83105 0.82608 0.73061 0.97529 1.13066 0.99593 0.13092 0.43992 0.15195 1.15915 0.83113 0.82266 0.72296 0.97268 1.01266 1.12979 0.13677 0.18208 0.41628 1.17438 0.81399 0.72961 0.62173 0.88758 0.75749 0.94188 0.07578 0.02343 0.17533 1.17436 0.81397 0.73169 0.61108 0.78966 0.85570 0.94936 0.01804 0.06694 0.21293 1.17428 0.81427 0.72083 0.63697 0.93048 0.84953 0.88036 0.18877 0.06732 0.14074 1.17428 0.81423 0.72179 0.64092 0.92033 0.85731 0.88320 0.21156 0.06363 0.14195 1.17431 0.81426 0.72432 0.62514 0.86064 0.87296 0.91530 0.13375 0.09720 0.15360 1.17424 0.81422 0.72168 0.63871 0.83345 0.92490 0.91906 0.02523 0.16996 0.15607 1.17423 0.81413 0.71787 0.73053 0.85824 0.91776 0.90975 0.10557 0.23509 0.18340 1.17431 0.81428 0.73270 0.63134 0.78009 0.91679 0.93603 0.06279 0.09544 0.19473 1.17426 0.81417 0.72226 0.66625 0.85589 0.91480 0.90766 0.10454 0.21053 0.19990 1.17454 0.81397 0.78636 0.27422 0.73646 0.90036 0.84101 0.16285 0.05479 0.01704 1.17455 0.81404 0.78701 0.25324 0.87888 0.84040 0.75737 0.07600 0.04861 0.14707 1.17458 0.81407 0.79170 0.26541 0.88597 0.75026 0.82995 0.03636 0.13287 0.03576 1.17440 0.81397 0.75450 0.39539 0.86953 0.88398 0.82498 -0.07784 -0.15281 0.02086 1.17435 0.81418 0.71403 0.80090 0.83730 0.91077 0.88456 0.10024 0.26319 0.19138 1.17439 0.81400 0.75303 0.57098 0.89463 0.88312 0.83489 0.10453 0.13618 0.24328 1.17440 0.81404 0.75086 0.55723 0.88957 0.89479 0.82646 0.10756 0.22176 0.18931 1.17442 0.81411 0.75624 0.53108 0.88425 0.90187 0.81737 0.05318 0.15111 0.13780 1.17442 0.81415 0.75524 0.52285 0.88792 0.88469 0.83033 0.07941 0.07498 0.20643 1.17442 0.81416 0.75446 0.53923 0.90204 0.87686 0.82365 0.16470 0.05156 0.15438 1.17428 0.81438 0.72050 0.81810 0.86361 0.94541 0.88218 0.19615 0.24303 0.19624 0.51197 0.25578 0.51222 0.20561 0.51458 0.27833 0.51370 0.25740 0.51515 0.26959 0.51343 0.27211 0.51353 0.28644 0.51293 0.26519 0.50643 0.22688 0.50660 0.22213 0.50796 0.24727 0.51156 0.26626 0.51017 0.23924 0.51294 0.26946 0.51249 0.26650 0.50706 0.24498 0.49007 0.18003 0.49295 0.18999 0.49036 0.16019 0.51125 0.24543 0.51042 0.21379 0.51211 0.21590 0.51635 0.25131 0.51353 0.24371 0.51617 0.25878 0.51591 0.25318 0.50666 0.24243 0.50802 0.23125 0.50804 0.23682 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 S O O O N N N 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 0.160866 -0.252555 -0.264448 -0.314403 -0.389376 -0.371610 -0.386157 -0.201191 -0.223742 -0.403557 -0.429191 -0.371482 -0.377519 -0.646591 -0.338521 -0.570242 0.238394 0.222829 0.283061 0.493023 -0.690906 -0.409026 -0.425981 -0.221422 -0.230402 -0.255459 -0.853890 0.232252 0.282173 0.207088 0.228892 0.215262 0.214462 0.200030 0.221879 0.266693 0.271268 0.244778 0.222183 0.250598 0.217601 0.221012 0.247958 0.329903 0.317064 0.349446 0.243316 0.275793 0.271997 0.232342 0.242770 0.225052 0.230909 0.250913 0.260730 0.255134 0.00000 -3.51941817e-01 2.59955661e+00 -9.21703750e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8945 6.6074 -2.3427 7.0673 -148.8263 -181.9706 -170.6706 -12.8251 -12.3809 14.3424 18.3295 -14.8148 -3.5147 -12.8251 -12.3809 14.3424 -74.4981 269.3042 24.2304 -1.0251 53.7707 -17.1963 -13.2571 33.3439 -12.0769 -16.1361 -9608.1047 -5750.3308 -812.6141 429.7834 -222.0371 547.1542 -40.5340 -10.9217 -90.3522 -2633.7832 -1902.9311 -991.9519 -39.9349 -91.6496 225.7187 0 -1565.9737471 5.903E-9 6.325E-5 13.6275506,-11.0144199,-2.6131306,-9.5351706,-9.204901,10.6632544 C01 [X(C20H29N3O3S1)] -0.3519418 2.5995566 -0.9217038 @ -0.000006122 -0.000064877 0.000124522 -0.000003116 0.000026890 -0.000074062 0.000061370 0.000145510 -0.000078657 0.000042823 -0.000195113 -0.000033162 0.000023903 0.000044101 -0.000019779 -0.000122143 -0.000056669 0.000001599 0.000080374 0.000003610 0.000051179 -0.000060556 0.000003823 -0.000052201 0.000120420 -0.000044743 0.000045496 -0.000003868 0.000006791 -0.000013156 -0.000000401 0.000043938 0.000044867 -0.000001411 -0.000016535 -0.000025886 -0.000068999 0.000095225 -0.000012593 -0.000079260 -0.000053110 -0.000103077 0.000009932 -0.000021218 0.000025056 -0.000013809 -0.000142334 0.000036962 0.000051816 -0.000069585 0.000044732 -0.000029070 -0.000227942 0.000114174 0.000111045 0.000533218 -0.000038305 -0.000008369 0.000007995 0.000005625 -0.000029470 0.000054768 -0.000035572 -0.000007989 -0.000031709 0.000036872 -0.000030867 0.000041489 0.000001369 -0.000021607 -0.000027168 0.000025275 0.000024841 0.000008460 -0.000029026 0.000046048 -0.000006589 -0.000013089 0.000082740 0.000002144 -0.000078254 -0.000003207 0.000028759 0.000036002 0.000016905 0.000027099 0.000012789 -0.000012285 -0.000010090 -0.000005469 -0.000035847 0.000012412 0.000016331 0.000009912 0.000044594 0.000019237 0.000015534 -0.000008287 -0.000005463 -0.000000814 -0.000013974 -0.000036600 -0.000056766 -0.000011971 -0.000049555 0.000018986 0.000006370 0.000020505 0.000007565 -0.000007148 0.000023385 0.000007430 0.000018685 0.000002183 -0.000023727 0.000009354 0.000022899 0.000017614 0.000012067 -0.000062496 -0.000076226 0.000024438 -0.000030368 -0.000010245 -0.000006247 0.000052269 0.000049640 -0.000051808 0.000006948 0.000004889 -0.000064766 0.000007941 0.000000090 -0.000022793 0.000036573 -0.000049580 0.000012566 -0.000053507 -0.000010478 0.000002462 0.000014679 -0.000006701 -0.000029874 0.000000385 -0.000022069 -0.000011540 -0.000002816 0.000005258 -0.000001355 -0.000008378 0.000019565 -0.000005987 0.000002238 0.000007792 0.000001417 -0.000009215 0.000000085 -0.000006776 -0.000000047 -0.000025281 0.000013829 0.000002132 -0.000007749 -0.000012514 0.000027067 -0.000008545 -0.000009293 0.000009440 362.2972999999997 AuxInfo=1/0/N:27,26,10,24,25,12,11,22,23,16,13,15,21,14,20,8,9,19,18,17,7,6,5,4,3,2,1/E:(4,5)(8,9)/CRV:2.3,4.3,5.3,8.3,9.3,15.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:56SO1O1O1NNNCCCCCCCCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;;s10;s10;s8;s9;s7s11;s12;s2s5s9;s3s7s8;s4s6s16;s14;s1s13;s20;s20;s22;s23;s24s25;s1;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;s7;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000195989 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H29N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.2972999999997 0 1 AuxInfo=1/0/N:27,26,10,24,25,12,11,22,23,16,13,15,21,14,20,8,9,19,18,17,7,6,5,4,3,2,1/E:(4,5)(8,9)/CRV:2.3,4.3,5.3,8.3,9.3,15.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:56SO1O1O1NNNCCCCCCCCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;;s10;s10;s8;s9;s7s11;s12;s2s5s9;s3s7s8;s4s6s16;s14;s1s13;s20;s20;s22;s23;s24s25;s1;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;s7;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24259.inp" -scrdir="/scratch/" chk=000195989-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 000195989 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 32 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 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 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 0 2 2 2 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 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| 0.000618 0.000093 0.090180 0.023086 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.665539e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2772.2932464241 336 776 336 105 105 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 56 56 56 1.00e+00 60 F C20H29N3O3S 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 0 362.2972999999997 AuxInfo=1/0/N:27,26,10,24,25,12,11,22,23,16,13,15,21,14,20,8,9,19,18,17,7,6,5,4,3,2,1/E:(4,5)(8,9)/CRV:2.3,4.3,5.3,8.3,9.3,15.3,18.3,19.3,20.3,24.1,25.1,26.1/rA:56SO1O1O1NNNCCCCCCCCCC3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s6;;s10;s10;s8;s9;s7s11;s12;s2s5s9;s3s7s8;s4s6s16;s14;s1s13;s20;s20;s22;s23;s24s25;s1;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s5;s6;s7;s21;s21;s22;s23;s24;s25;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2436916 0.1202125 0.0869135 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= 125903 LenC2= 21351 LenP2D= 64223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 1.05D-03 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 316 316 316 316 316 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1565.36784903605 -1565.08680919327 0.281039842783 -1565.72693846766 -0.640129274387 -1565.75347272755 -0.026534259890 -1565.95217422741 -0.198701499862 -1565.96899569578 -0.016821468370 -1565.97321780594 -0.004222110162 -1565.97361545363 -0.000397647687 -1565.97364519701 -0.000029743380 -1565.97370788519 -0.000062688187 -1565.97371084677 -0.000002961571 -1565.97370043613 0.000010410637 -1565.97371476972 -0.000014333594 -1565.97371518076 -0.000000411033 -1565.97371518450 -0.000000003742 -1565.97371518506 -0.000000000564 -1565.97371518521 -0.000000000148 -1565.97371518509 0.000000000122 -1565.97371519 18 1.559050185144e+03 -9.212442983213e+03 3.315125836460e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361942 IEndB= 361942 NGot= 939524096 MDV= 939292027 LenX= 939292027 LenY= 939178690 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523196 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= 730000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 3.84D+02 5.99D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 1.58D+02 2.32D+00. 168 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 2.55D-01 4.42D-02. 168 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 1.30D-04 7.25D-04. 100 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 1.36D-08 9.34D-06. 5 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 1.74D-12 7.75D-08. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 1.44D-15 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 780 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.349 11.089 245.261 8.997 -15.588 192.173 482.294 35.767 417.413 12.749 -50.508 425.902 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12864.500S Wed Nov 1 05:02:03 2017 -88.06391 -18.75478 -18.74389 -18.72399 -14.04930 -14.04134 -14.01739 -10.02141 -10.00969 -9.99246 -9.96657 -9.95789 -9.93017 -9.92668 -9.92118 -9.91824 -9.91496 -9.91065 -9.91001 -9.90997 -9.90979 -9.90894 -9.90603 -9.90399 -9.90307 -9.89818 -9.89082 -7.66448 -5.68805 -5.68344 -5.67294 -0.96833 -0.95653 -0.93693 -0.86610 -0.86089 -0.83508 -0.78256 -0.74495 -0.73577 -0.72580 -0.70448 -0.69090 -0.67592 -0.67232 -0.64954 -0.63176 -0.60008 -0.58437 -0.57178 -0.55237 -0.54857 -0.54436 -0.52998 -0.52641 -0.51941 -0.50893 -0.49647 -0.46707 -0.46191 -0.45526 -0.44972 -0.44041 -0.43273 -0.41684 -0.41055 -0.40635 -0.40350 -0.39847 -0.39480 -0.38237 -0.37737 -0.37586 -0.37275 -0.37055 -0.36717 -0.36441 -0.36116 -0.35928 -0.34853 -0.34470 -0.34301 -0.33798 -0.33312 -0.32574 -0.31960 -0.31876 -0.30767 -0.30431 -0.30223 -0.30063 -0.29803 -0.29426 -0.29235 -0.28629 -0.26284 -0.25162 -0.24003 -0.22857 -0.22513 -0.22290 -0.20965 -0.20771 -0.19091 -0.17561 -0.05333 -0.04431 -0.04177 -0.03533 -0.01507 0.01382 0.03191 0.03788 0.04791 0.07385 0.07668 0.08017 0.08272 0.08605 0.09133 0.10037 0.10102 0.11026 0.11077 0.11783 0.11962 0.12503 0.12714 0.13134 0.13167 0.13597 0.13935 0.14222 0.14784 0.14909 0.15345 0.15422 0.15925 0.16261 0.16549 0.17092 0.17448 0.17862 0.18157 0.18392 0.19004 0.19173 0.19466 0.20053 0.20142 0.21051 0.21443 0.21760 0.22214 0.22791 0.23170 0.23638 0.23655 0.24435 0.24773 0.25677 0.25875 0.26513 0.26809 0.27441 0.27698 0.28230 0.28594 0.29246 0.29516 0.29833 0.30862 0.31421 0.31609 0.32264 0.32512 0.33135 0.33500 0.33886 0.34658 0.34771 0.35384 0.35847 0.36371 0.36551 0.37423 0.37546 0.38109 0.38567 0.39080 0.39367 0.39586 0.40182 0.40729 0.41270 0.41700 0.42438 0.43197 0.43559 0.44303 0.44631 0.45491 0.46389 0.46446 0.47061 0.48144 0.48221 0.48550 0.49481 0.50305 0.50918 0.51317 0.51971 0.52697 0.53460 0.53601 0.54756 0.55232 0.56198 0.57246 0.58006 0.58846 0.61023 0.61623 0.62451 0.62843 0.64152 0.64914 0.66447 0.67476 0.68530 0.69762 0.70702 0.71521 0.72626 0.73674 0.75014 0.75578 0.77060 0.77789 0.79416 0.80453 0.81319 0.82343 0.83664 0.84218 0.85747 0.86129 0.87481 0.88795 0.89212 0.89309 0.90855 0.91458 0.91848 0.92754 0.94373 0.94968 0.96359 0.97803 0.98218 0.99132 1.00270 1.00961 1.01951 1.02188 1.03595 1.04346 1.05882 1.06964 1.07870 1.08536 1.09600 1.09880 1.11502 1.12191 1.12859 1.13846 1.14302 1.14630 1.14968 1.16334 1.18060 1.19168 1.20161 1.22134 1.23312 1.23388 1.25652 1.27318 1.28852 1.33261 1.35196 1.37402 1.38539 1.39258 1.43282 1.46470 1.48499 1.50920 1.53358 1.60333 1.71059 1.75027 1.79348 5.15900 5.17097 5.25023 7.39880 22.32350 22.40534 22.44838 22.48202 22.50951 22.53729 22.54364 22.55665 22.57119 22.57270 22.60429 22.62147 22.62579 22.64617 22.65255 22.66573 22.67217 22.68097 22.68333 22.78108 31.48404 31.51254 31.52501 41.56885 41.57413 41.59393 191.63601 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 S O O O N N N 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 0.160859 -0.252375 -0.264397 -0.314369 -0.389201 -0.371519 -0.386034 -0.201578 -0.223621 -0.403387 -0.429180 -0.371438 -0.377347 -0.646549 -0.338454 -0.570135 0.238039 0.222746 0.282763 0.493111 -0.690962 -0.409171 -0.426003 -0.221373 -0.230348 -0.255444 -0.853874 0.232348 0.282144 0.207048 0.228822 0.215261 0.214423 0.199998 0.221862 0.266696 0.271259 0.244746 0.222185 0.250590 0.217579 0.220998 0.247951 0.329846 0.317102 0.349422 0.243336 0.275795 0.272057 0.232373 0.242726 0.225018 0.230899 0.250911 0.260710 0.255137 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 S O O O N N N C C C C C C C C C C C C C C C C C C C C 0.160859 -0.252375 -0.264397 -0.314369 -0.059355 -0.054417 -0.036612 0.030770 0.058523 0.032483 0.000504 0.050422 0.160608 -0.179618 0.129716 -0.101186 0.238039 0.222746 0.282763 0.493111 -0.171830 -0.137114 -0.193631 0.021353 -0.005329 -0.024545 -0.087117 0.00000 -9.70312008e-01 -2.38053505e+00 1.06010236e+00 3.27349422e+02 1.10892211e+01 2.45261370e+02 8.99702715e+00 -1.55882769e+01 1.92173301e+02 -6.3409 0.0011 0.0013 0.0015 3.1682 4.3050 19.7815 23.2604 29.8270 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4998 23.2346 29.8189 40.2694 44.5241 51.2226 52.3153 62.4733 70.3069 85.8495 89.7915 101.6873 122.4037 134.8929 154.9931 159.5388 163.1857 176.6653 195.9521 214.0601 220.9530 228.8867 236.2864 247.7736 276.7572 283.7656 292.9700 320.8669 344.4173 358.2402 374.5297 395.1722 404.0908 434.5886 461.7720 495.0309 505.7034 545.1891 554.8322 567.8968 584.1440 593.6597 603.5594 617.1841 620.2411 653.0849 664.4825 675.5350 707.7466 709.9246 726.1555 748.5370 764.4573 767.9414 787.4334 804.8474 814.6673 823.1340 852.7485 861.7551 883.4662 900.5829 915.5022 928.1609 944.0658 965.6453 972.9971 975.1476 979.4996 982.3426 989.9773 992.4760 1000.4997 1026.5585 1030.5322 1054.4057 1058.8501 1067.6668 1069.9876 1080.1859 1090.3253 1095.0301 1113.2828 1126.1740 1160.0360 1170.4724 1173.5319 1175.5213 1182.5371 1190.8722 1213.3034 1214.6891 1221.4923 1227.9371 1229.8126 1237.9738 1262.4149 1265.1817 1273.3414 1279.4452 1293.4367 1315.9752 1320.6064 1321.7187 1330.6930 1336.3443 1342.8838 1348.1451 1349.8359 1352.1805 1357.0989 1366.7529 1382.3188 1441.7169 1446.7849 1448.9932 1454.2258 1460.7070 1463.4483 1463.8259 1466.8535 1471.4878 1475.6417 1479.6288 1484.1553 1488.1578 1495.2892 1508.2074 1586.7190 1591.7267 1613.5871 1620.7060 1628.6602 2970.0747 2975.6007 2983.8078 2984.8461 2986.6311 2989.0258 2993.3051 2994.0674 2996.4538 3023.7429 3034.0935 3034.5537 3034.6272 3051.0878 3053.9752 3056.5254 3057.4520 3062.5674 3101.6024 3103.7060 3112.4224 3124.6638 3125.3741 3136.8876 3147.8332 3162.0169 3493.6704 3520.2298 3540.4950 5.2418 5.2110 4.5925 4.6481 5.4457 5.2733 4.8585 4.2845 5.1850 2.7503 4.2104 5.4043 4.5749 4.2749 2.9002 4.1751 1.1282 4.6885 2.6009 3.7474 4.5545 4.3343 2.3514 3.6613 3.8542 3.5612 4.1313 4.0557 2.6114 3.9358 2.9184 3.3148 2.8531 3.4103 4.0707 3.5430 3.6136 2.8606 2.4980 1.5019 2.0522 2.2067 2.9953 5.8778 1.2269 3.0533 6.4331 2.9337 2.4001 2.7680 1.4834 2.7460 2.4237 3.4488 1.5462 2.5448 3.1360 2.1378 3.7701 1.2568 2.9337 2.3686 2.4873 1.4252 3.1722 1.3058 1.7990 1.3456 1.9005 1.4388 5.3510 2.2610 1.3257 2.1999 1.7697 3.0852 3.4610 2.5149 2.1804 1.8384 2.3134 2.2568 2.7936 2.6239 1.5120 1.1834 1.1473 1.3485 1.4195 1.1280 1.8814 1.9006 1.3054 1.8300 1.4328 1.5613 1.2680 1.3204 1.1577 1.3246 1.2879 1.2561 1.4497 1.3190 1.2819 1.2449 1.3682 1.4640 1.2693 1.4073 1.4527 1.3918 7.1017 2.1467 1.1230 1.0568 1.0876 1.2885 1.1673 1.0601 1.1417 1.4517 1.3312 1.1594 2.2175 1.0990 1.4206 1.4683 5.0881 5.9964 6.0977 8.0532 6.2107 1.0678 1.0600 1.0799 1.0622 1.0588 1.0610 1.0589 1.0297 1.0643 1.0996 1.0865 1.0934 1.0638 1.0990 1.0974 1.1060 1.1019 1.1010 1.1037 1.1054 1.0874 1.1019 1.0872 1.0914 1.0961 1.1014 1.0778 1.0781 1.0777 0.0012 0.0017 0.0024 0.0044 0.0064 0.0082 0.0078 0.0099 0.0151 0.0119 0.0200 0.0329 0.0404 0.0458 0.0410 0.0626 0.0177 0.0862 0.0588 0.1012 0.1310 0.1338 0.0773 0.1324 0.1739 0.1690 0.2089 0.2460 0.1825 0.2976 0.2412 0.3050 0.2745 0.3795 0.5114 0.5116 0.5445 0.5010 0.4531 0.2854 0.4126 0.4582 0.6429 1.3192 0.2781 0.7673 1.6736 0.7888 0.7083 0.8220 0.4609 0.9065 0.8345 1.1983 0.5649 0.9712 1.2263 0.8534 1.6153 0.5499 1.3491 1.1319 1.2283 0.7234 1.6658 0.7174 1.0035 0.7539 1.0743 0.8180 3.0898 1.3121 0.7819 1.3659 1.1073 2.0209 2.2862 1.6890 1.4708 1.2638 1.6204 1.5944 2.0399 1.9607 1.1988 0.9552 0.9310 1.0979 1.1695 0.9425 1.6318 1.6522 1.1476 1.6257 1.2768 1.4098 1.1906 1.2453 1.1059 1.2775 1.2695 1.2817 1.4896 1.3576 1.3374 1.3098 1.4538 1.5677 1.3626 1.5160 1.5763 1.5319 7.9952 2.6290 1.3850 1.3073 1.3551 1.6197 1.4729 1.3384 1.4474 1.8520 1.7078 1.4955 2.8779 1.4340 1.8714 1.9678 7.5475 8.9511 9.3541 12.4631 9.7063 5.5498 5.5297 5.6645 5.5755 5.5646 5.5848 5.5901 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