Gaussian 09 GINC-KIMIK2032 CBGUSER 000269709 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 300.2923999999998 0 1 AuxInfo=1/0/N:20,17,16,15,13,12,10,23,21,22,8,18,19,9,6,7,4,5,14,11,3,2,1/E:(9,10)(12,13)(15,16)(17,18)/CRV:8.3,9.3,10.3,12.3,13.3,19.3,20.3,23.1/rA:55S1NNCCCCCCCC3CCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;;s8;s8;s1s2s9;s10;s12;s3;s13;s15;s16;s14;s14;s17;s18;s19;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14436.inp" -scrdir="/scratch/" chk=000269709.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 000269709 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 32 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 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 11 4 5 11 6 7 14 6 24 25 7 26 27 28 29 30 31 9 10 32 33 11 34 35 12 36 37 13 38 39 15 40 41 18 19 16 42 43 17 44 45 20 46 47 21 48 22 49 50 51 52 23 53 23 54 55 1.6696 1.4931 1.4874 1.3546 1.4888 1.5015 1.4379 1.5371 1.1186 1.1179 1.5401 1.1154 1.1157 1.115 1.1158 1.1155 1.1147 1.5374 1.5336 1.1062 1.1112 1.4997 1.1105 1.1167 1.5347 1.1083 1.1065 1.5346 1.1079 1.1068 1.5347 1.1074 1.1069 1.4137 1.4101 1.5344 1.1073 1.107 1.5353 1.1068 1.107 1.5271 1.1076 1.1077 1.3944 1.0862 1.3953 1.0885 1.0958 1.0959 1.096 1.3986 1.0901 1.3974 1.0901 1.0865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 6 7 2 2 2 6 6 24 2 2 2 7 7 26 3 3 3 4 4 28 3 3 3 5 5 30 9 9 9 10 10 32 8 8 8 11 11 34 8 8 8 12 12 36 1 1 2 10 10 10 13 13 38 12 12 12 15 15 40 3 3 18 13 13 13 16 16 42 15 15 15 17 17 44 16 16 16 20 20 46 14 14 21 14 14 22 17 17 17 50 50 51 18 18 23 19 19 23 21 21 22 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 5 11 11 7 14 14 6 24 25 24 25 25 7 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 2 9 9 13 38 39 38 39 39 15 40 41 40 41 41 18 19 19 16 42 43 42 43 43 17 44 45 44 45 45 20 46 47 46 47 47 21 48 48 22 49 49 50 51 52 51 52 52 23 53 53 23 54 54 22 55 55 115.363 120.4223 124.1708 112.2405 117.5955 114.2494 110.6351 109.5815 108.9872 110.2986 111.0319 106.1974 110.9841 110.5109 108.8882 109.2262 110.6134 106.5235 113.8155 110.4288 106.5886 109.482 110.7767 105.3898 113.0878 106.5996 111.3765 108.9456 109.2662 107.3506 111.193 110.4184 109.2072 110.2047 109.9036 105.767 110.8968 110.5933 109.2046 111.8526 109.1941 104.8953 111.2164 109.8126 110.2691 109.7128 109.8869 105.8006 119.1542 120.0015 120.8402 111.3895 109.8205 110.0503 109.7959 109.8766 105.7543 111.4022 109.8689 109.9827 109.7952 109.851 105.7879 118.4639 122.2185 119.0809 111.4224 109.8541 109.9247 109.8382 109.8709 105.7762 111.4808 110.0016 109.9595 109.7767 109.7513 105.7096 111.7094 109.8808 109.8524 109.7097 109.6926 105.8264 119.9566 120.7596 119.2629 120.1169 120.6272 119.2554 111.1807 111.6386 111.6118 107.4178 107.39 107.3711 120.792 119.467 119.7408 120.701 119.4466 119.8518 119.3515 120.3034 120.345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 11 11 11 4 4 4 11 11 11 4 4 5 5 7 7 7 14 14 14 6 6 6 14 14 14 6 6 7 7 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 10 10 10 32 32 32 33 33 33 9 9 9 32 32 32 33 33 33 8 8 34 34 35 35 8 8 8 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 3 3 19 19 3 3 18 18 13 13 13 42 42 42 43 43 43 15 15 15 44 44 44 45 45 45 16 16 16 46 46 46 47 47 47 14 14 48 48 14 14 49 49 18 18 53 53 19 19 54 54 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 6 24 25 6 24 25 7 26 27 7 26 27 1 9 1 9 4 28 29 4 28 29 5 30 31 5 30 31 18 19 18 19 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 1 2 1 2 1 2 13 38 39 13 38 39 13 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 21 48 21 48 22 49 22 49 17 44 45 17 44 45 17 44 45 20 46 47 20 46 47 20 46 47 50 51 52 50 51 52 50 51 52 23 53 23 53 23 54 23 54 22 55 22 55 21 55 21 55 9.0195 130.8498 -113.3331 -173.2895 -51.4592 64.358 44.2309 165.5663 -77.7581 -133.3625 -12.0272 104.6485 0.9765 -179.7594 178.4547 -2.2813 44.3006 167.9023 -78.1156 -91.2946 32.3071 146.2892 10.9543 130.6481 -112.5529 148.1003 -92.206 24.5931 177.8403 -7.8047 43.103 -142.5419 -55.9521 179.9338 64.1295 -177.3598 58.5261 -57.2782 65.1972 -58.9169 -174.7212 -56.0137 -174.3517 68.6486 -178.1005 63.5616 -53.4382 64.9637 -53.3742 -170.374 177.9014 53.2152 -61.7243 55.245 -69.4412 175.6192 -60.6499 174.6639 59.7243 179.8566 58.2251 -57.9792 -57.3639 -178.9954 64.8003 58.8156 -62.8158 -179.0202 94.4581 -84.7997 -141.5719 39.1703 -25.9223 154.8198 179.8725 -58.2705 57.7551 -58.4379 63.4191 179.4447 57.4871 179.3441 -64.6302 -179.9931 58.1091 -57.9462 58.1357 -63.7621 -179.8175 -57.7754 -179.6732 64.2714 179.9639 -58.0806 57.9183 -58.0957 63.8599 179.8588 57.8409 179.7964 -64.2047 174.5881 -3.7374 0.0522 -178.2733 -174.2179 5.5257 0.1036 179.8472 179.9762 -58.0053 58.0188 58.0114 -179.97 -63.9459 -57.9472 64.0713 -179.9045 -179.9893 58.0066 -58.0268 57.8623 -64.1417 179.8249 -57.9118 -179.9159 64.0508 179.9682 -60.0926 60.0825 -57.9294 62.0099 -177.8151 57.9137 177.8529 -61.972 0.0331 -179.8026 178.3837 -1.4521 -0.3477 179.9488 179.9051 0.2017 -0.2723 179.8451 179.563 -0.3196 0.4302 -179.6874 -179.8675 0.0149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 323 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 104774 LenC2= 15369 LenP2D= 46231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 7.71D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 323 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00232 0.00273 0.00294 0.00301 0.00307 0.00309 0.00311 0.00315 0.00350 0.00408 0.00607 0.00733 0.01048 0.01417 0.01858 0.01983 0.02054 0.02115 0.02117 0.02124 0.02134 0.02139 0.02149 0.02338 0.02726 0.03356 0.03411 0.03414 0.03421 0.03435 0.03454 0.03480 0.03549 0.03667 0.04128 0.04240 0.04769 0.04771 0.04773 0.04783 0.04785 0.04800 0.04821 0.05115 0.05385 0.05483 0.05521 0.05557 0.05584 0.05929 0.06100 0.08296 0.08393 0.08403 0.08412 0.08427 0.08430 0.08435 0.08498 0.08903 0.09059 0.09183 0.09327 0.09416 0.09582 0.10869 0.12132 0.12252 0.12265 0.12274 0.12281 0.12285 0.12293 0.12711 0.13208 0.15862 0.15950 0.15999 0.16001 0.16002 0.16024 0.16039 0.16127 0.19411 0.21486 0.21698 0.21835 0.21902 0.21908 0.21909 0.21913 0.21926 0.22002 0.22180 0.22782 0.23017 0.23647 0.24934 0.25402 0.26341 0.26797 0.27674 0.28940 0.28991 0.28999 0.29009 0.29022 0.29104 0.29486 0.29771 0.30009 0.31233 0.31702 0.31748 0.31782 0.31915 0.31966 0.32017 0.32068 0.32091 0.32191 0.32246 0.32463 0.32719 0.32737 0.32792 0.32833 0.32850 0.32864 0.32885 0.32898 0.32920 0.32931 0.32934 0.32945 0.32966 0.33082 0.33179 0.33603 0.34137 0.34178 0.34337 0.34798 0.34824 0.34962 0.35234 0.35706 0.37409 0.39032 0.40247 0.41882 0.43297 0.44404 0.45488 0.45757 0.46702 0.47738 0.56016 RFO step: Lambda=-1.18828414D-07. 1 2 3 0.00103089 0.00000130 0.00000000 0.00000148 0.00000139 0.00000139 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 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 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 3.25847 2.81118 2.80397 2.60081 2.78448 2.78180 2.65474 2.90802 2.08818 2.09349 2.91134 2.07914 2.09561 2.08805 2.10294 2.09318 2.10216 2.93839 2.91908 2.09560 2.09277 2.88078 2.09732 2.08177 2.92076 2.09677 2.09891 2.92007 2.09719 2.09845 2.92081 2.09782 2.09836 2.70290 2.70257 2.91995 2.09804 2.09840 2.92165 2.09839 2.09815 2.91768 2.09642 2.09626 2.66368 2.06840 2.66349 2.06816 2.08937 2.09108 2.09100 2.67200 2.07195 2.67256 2.07195 2.06865 2.00791 2.09452 2.18035 2.03484 2.13181 2.11573 1.95277 1.88812 1.90311 1.92876 1.93165 1.85633 1.93733 1.91666 1.92173 1.90130 1.90697 1.87878 1.94929 1.90666 1.95223 1.86480 1.91917 1.86774 1.92708 1.91208 1.95630 1.88153 1.91078 1.87385 1.95892 1.92814 1.88885 1.90828 1.91629 1.86070 1.97112 1.91111 1.89940 1.95200 1.86210 1.86371 1.97290 1.90589 1.91179 1.90723 1.90709 1.85522 2.12873 2.08536 2.06850 1.97604 1.90623 1.90897 1.90801 1.90623 1.85441 1.97753 1.90753 1.90737 1.90650 1.90690 1.85394 2.10874 2.11750 2.05694 1.97824 1.90668 1.90728 1.90703 1.90672 1.85375 1.97785 1.90831 1.90878 1.90572 1.90536 1.85370 1.97244 1.90495 1.90460 1.91206 1.91202 1.85399 2.10693 2.10091 2.07491 2.10608 2.10244 2.07427 1.94678 1.93703 1.93711 1.88128 1.88113 1.87771 2.11309 2.07670 2.09333 2.11396 2.07613 2.09302 2.06932 2.10725 2.10661 0.32311 2.45175 -1.81949 -2.84783 -0.71919 1.29275 0.65382 2.75727 -1.46010 -2.45677 -0.35332 1.71249 -0.00087 3.10361 3.10830 -0.07040 0.57499 2.63409 -1.58455 -2.60924 -0.55014 1.51440 0.39928 2.46891 -1.73606 -2.70009 -0.63047 1.44775 2.93863 -0.20474 -0.24756 2.89226 -0.97112 -3.05514 1.20696 -3.07628 1.12288 -0.89820 1.15518 -0.92884 -2.94992 -1.04945 -3.13762 1.11240 3.12122 1.03305 -1.00012 1.07313 -1.01504 -3.04821 -3.09819 0.99744 -1.03382 1.05028 -1.13727 3.11465 -0.98076 3.11486 1.08361 3.11179 0.98480 -1.04032 -1.02545 3.13074 1.10562 1.01018 -1.11681 3.14125 1.75531 -1.35012 -2.36260 0.81516 -0.33070 2.84705 3.12111 -1.03172 0.99104 -1.03584 1.09452 3.11728 0.98741 3.11777 -1.14266 3.13039 1.00001 -1.02203 1.00102 -1.12936 3.13179 -1.02120 3.13160 1.10957 3.12961 -1.02265 0.99864 -1.02262 1.10831 3.12959 0.99858 3.12951 -1.13239 3.13900 -0.03482 -0.00088 3.10848 3.13627 -0.03572 -0.00705 3.10415 3.13639 -1.01663 1.00635 1.00566 3.13582 -1.12439 -1.01551 1.11465 3.13763 3.13815 1.00596 -1.01316 1.00654 -1.12564 3.13842 -1.01308 3.13792 1.11879 3.14104 -1.04405 1.04309 -1.01395 1.08415 -3.11190 1.01332 3.11142 -1.08463 0.00686 3.13590 -3.10298 0.02606 0.00925 3.13790 -3.10243 0.02622 -0.00479 3.13733 -3.13371 0.00840 -0.00324 3.13783 -3.13177 0.00930 0.00001 0.00002 0.00000 -0.00008 0.00002 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00002 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0.00018 -0.00010 0.00010 -0.00004 0.00014 -0.00001 0.00013 -0.00017 -0.00006 -0.00005 0.00002 0.00006 0.00021 -0.00022 -0.00001 0.00004 -0.00014 0.00005 0.00015 -0.00014 0.00004 -0.00004 -0.00026 0.00008 0.00006 0.00003 0.00014 -0.00030 -0.00018 -0.00001 0.00019 0.00014 0.00020 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00024 0.00023 -0.00004 -0.00001 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00013 0.00015 -0.00002 0.00000 -0.00002 0.00003 0.00003 -0.00005 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00006 -0.00001 -0.00006 -0.00001 0.00002 0.00001 -0.00020 0.00018 -0.00001 0.00005 -0.00005 -0.00004 -0.00001 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00011 -0.00009 0.00000 -0.00001 0.00001 0.00003 -0.00005 0.00002 -0.00033 -0.00022 -0.00017 0.00178 0.00188 0.00193 0.00046 0.00070 0.00071 -0.00176 -0.00152 -0.00151 -0.00007 -0.00016 0.00226 0.00216 0.00077 0.00101 0.00105 -0.00048 -0.00024 -0.00020 -0.00061 -0.00049 -0.00050 0.00062 0.00074 0.00073 -0.00027 0.00005 -0.00158 -0.00126 -0.00033 -0.00046 -0.00045 -0.00026 -0.00039 -0.00037 -0.00043 -0.00056 -0.00055 -0.00005 0.00001 -0.00005 -0.00029 -0.00024 -0.00029 -0.00020 -0.00015 -0.00020 -0.00008 0.00004 -0.00010 0.00006 0.00017 0.00004 -0.00002 0.00010 -0.00004 -0.00034 -0.00031 -0.00033 -0.00065 -0.00062 -0.00064 -0.00043 -0.00040 -0.00042 -0.00124 -0.00115 -0.00156 -0.00147 -0.00113 -0.00104 -0.00032 -0.00031 -0.00030 -0.00035 -0.00034 -0.00033 -0.00032 -0.00031 -0.00030 -0.00069 -0.00069 -0.00069 -0.00068 -0.00067 -0.00068 -0.00070 -0.00070 -0.00070 -0.00016 -0.00013 -0.00013 -0.00019 -0.00016 -0.00015 -0.00015 -0.00012 -0.00011 -0.00005 -0.00018 -0.00035 -0.00048 0.00005 0.00000 0.00036 0.00031 -0.00046 -0.00046 -0.00043 -0.00046 -0.00045 -0.00042 -0.00045 -0.00045 -0.00042 -0.00030 -0.00027 -0.00032 -0.00031 -0.00028 -0.00033 -0.00034 -0.00031 -0.00036 0.00017 0.00015 0.00018 0.00020 0.00018 0.00022 0.00019 0.00017 0.00020 0.00008 -0.00001 0.00022 0.00013 -0.00010 -0.00007 -0.00005 -0.00003 0.00019 0.00003 0.00028 0.00011 -0.00019 -0.00002 -0.00021 -0.00004 3.25857 2.81128 2.80395 2.60063 2.78453 2.78190 2.65466 2.90804 2.08819 2.09348 2.91146 2.07910 2.09566 2.08798 2.10297 2.09319 2.10215 2.93858 2.91911 2.09561 2.09273 2.88075 2.09727 2.08173 2.92075 2.09679 2.09888 2.92007 2.09718 2.09844 2.92080 2.09784 2.09833 2.70299 2.70254 2.91995 2.09802 2.09840 2.92164 2.09836 2.09816 2.91770 2.09643 2.09624 2.66357 2.06838 2.66355 2.06815 2.08936 2.09105 2.09099 2.67206 2.07194 2.67246 2.07195 2.06864 2.00780 2.09460 2.18043 2.03467 2.13203 2.11563 1.95271 1.88800 1.90312 1.92895 1.93155 1.85643 1.93729 1.91681 1.92172 1.90143 1.90680 1.87872 1.94924 1.90668 1.95230 1.86501 1.91895 1.86773 1.92712 1.91194 1.95636 1.88168 1.91064 1.87389 1.95887 1.92788 1.88893 1.90834 1.91632 1.86084 1.97081 1.91093 1.89939 1.95219 1.86224 1.86391 1.97294 1.90586 1.91178 1.90721 1.90709 1.85525 2.12874 2.08512 2.06873 1.97600 1.90622 1.90898 1.90804 1.90623 1.85442 1.97750 1.90752 1.90736 1.90652 1.90691 1.85396 2.10861 2.11765 2.05693 1.97824 1.90666 1.90731 1.90706 1.90668 1.85376 1.97782 1.90833 1.90877 1.90573 1.90536 1.85373 1.97245 1.90501 1.90459 1.91200 1.91201 1.85401 2.10694 2.10072 2.07508 2.10607 2.10249 2.07423 1.94674 1.93701 1.93714 1.88129 1.88112 1.87773 2.11307 2.07680 2.09324 2.11396 2.07612 2.09303 2.06935 2.10720 2.10663 0.32278 2.45152 -1.81967 -2.84605 -0.71731 1.29469 0.65429 2.75797 -1.45939 -2.45854 -0.35485 1.71098 -0.00094 3.10345 3.11055 -0.06824 0.57576 2.63511 -1.58350 -2.60972 -0.55038 1.51420 0.39867 2.46842 -1.73656 -2.69947 -0.62973 1.44848 2.93836 -0.20470 -0.24913 2.89100 -0.97145 -3.05560 1.20651 -3.07653 1.12250 -0.89857 1.15475 -0.92941 -2.95047 -1.04949 -3.13761 1.11235 3.12093 1.03281 -1.00041 1.07293 -1.01519 -3.04841 -3.09827 0.99747 -1.03391 1.05034 -1.13710 3.11469 -0.98078 3.11496 1.08357 3.11145 0.98449 -1.04065 -1.02610 3.13012 1.10498 1.00976 -1.11721 3.14084 1.75408 -1.35126 -2.36416 0.81369 -0.33184 2.84601 3.12079 -1.03203 0.99075 -1.03618 1.09418 3.11696 0.98709 3.11745 -1.14296 3.12970 0.99933 -1.02272 1.00035 -1.13002 3.13112 -1.02190 3.13091 1.10886 3.12945 -1.02278 0.99851 -1.02281 1.10815 3.12944 0.99843 3.12939 -1.13251 3.13895 -0.03500 -0.00123 3.10800 3.13632 -0.03572 -0.00669 3.10446 3.13593 -1.01709 1.00592 1.00521 3.13537 -1.12481 -1.01596 1.11420 3.13721 3.13785 1.00570 -1.01348 1.00623 -1.12592 3.13809 -1.01342 3.13761 1.11844 3.14121 -1.04390 1.04327 -1.01375 1.08433 -3.11168 1.01351 3.11159 -1.08443 0.00693 3.13590 -3.10277 0.02619 0.00916 3.13783 -3.10248 0.02620 -0.00459 3.13736 -3.13344 0.00851 -0.00343 3.13781 -3.13198 0.00926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000013 0.004824 0.001031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.531398e-07 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 23 11 4 5 11 6 7 14 6 24 25 7 26 27 28 29 30 31 9 10 32 33 11 34 35 12 36 37 13 38 39 15 40 41 18 19 16 42 43 17 44 45 20 46 47 21 48 22 49 50 51 52 23 53 23 54 55 1.7243 1.4876 1.4838 1.3763 1.4735 1.4721 1.4048 1.5389 1.105 1.1078 1.5406 1.1002 1.109 1.1049 1.1128 1.1077 1.1124 1.5549 1.5447 1.1089 1.1074 1.5244 1.1099 1.1016 1.5456 1.1096 1.1107 1.5452 1.1098 1.1105 1.5456 1.1101 1.1104 1.4303 1.4301 1.5452 1.1102 1.1104 1.5461 1.1104 1.1103 1.544 1.1094 1.1093 1.4096 1.0945 1.4095 1.0944 1.1056 1.1066 1.1065 1.414 1.0964 1.4143 1.0964 1.0947 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 6 6 7 2 2 2 6 6 24 2 2 2 7 7 26 3 3 3 4 4 28 3 3 3 5 5 30 9 9 9 10 10 32 8 8 8 11 11 34 8 8 8 12 12 36 1 1 2 10 10 10 13 13 38 12 12 12 15 15 40 3 3 18 13 13 13 16 16 42 15 15 15 17 17 44 16 16 16 20 20 46 14 14 21 14 14 22 17 17 17 50 50 51 18 18 23 19 19 23 21 21 22 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 5 11 11 7 14 14 6 24 25 24 25 25 7 26 27 26 27 27 4 28 29 28 29 29 5 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 12 36 37 36 37 37 2 9 9 13 38 39 38 39 39 15 40 41 40 41 41 18 19 19 16 42 43 42 43 43 17 44 45 44 45 45 20 46 47 46 47 47 21 48 48 22 49 49 50 51 52 51 52 52 23 53 53 23 54 54 22 55 55 115.0446 120.007 124.9248 116.5879 122.1435 121.2225 111.8856 108.1816 109.0404 110.5101 110.6753 106.3598 111.0009 109.8166 110.1068 108.9364 109.2613 107.646 111.6862 109.2434 111.8547 106.8451 109.9603 107.0138 110.4136 109.554 112.0879 107.8035 109.4799 107.364 112.2376 110.4744 108.2234 109.3365 109.7956 106.6101 112.9366 109.4985 108.8279 111.8415 106.6905 106.7827 113.0391 109.1993 109.5377 109.2764 109.2683 106.2963 121.9674 119.4824 118.5164 113.219 109.219 109.3758 109.3208 109.2191 106.2498 113.3039 109.2937 109.2841 109.2344 109.2571 106.2231 120.8219 121.3238 117.8542 113.3449 109.2448 109.2792 109.2648 109.2472 106.2122 113.3223 109.3383 109.3653 109.1896 109.1692 106.2093 113.0127 109.1457 109.1255 109.5529 109.5505 106.2259 120.718 120.3735 118.8834 120.6696 120.4608 118.8472 111.5422 110.9834 110.9882 107.7896 107.7807 107.5848 121.071 118.986 119.9391 121.1211 118.9536 119.9212 118.5634 120.7367 120.6998 -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 = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 5 5 5 11 11 11 4 4 4 11 11 11 4 4 5 5 7 7 7 14 14 14 6 6 6 14 14 14 6 6 7 7 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 10 10 10 32 32 32 33 33 33 9 9 9 32 32 32 33 33 33 8 8 34 34 35 35 8 8 8 36 36 36 37 37 37 10 10 10 38 38 38 39 39 39 12 12 12 40 40 40 41 41 41 3 3 19 19 3 3 18 18 13 13 13 42 42 42 43 43 43 15 15 15 44 44 44 45 45 45 16 16 16 46 46 46 47 47 47 14 14 48 48 14 14 49 49 18 18 53 53 19 19 54 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 6 6 6 6 6 6 7 7 7 7 7 7 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 6 24 25 6 24 25 7 26 27 7 26 27 1 9 1 9 4 28 29 4 28 29 5 30 31 5 30 31 18 19 18 19 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 11 34 35 11 34 35 11 34 35 12 36 37 12 36 37 12 36 37 1 2 1 2 1 2 13 38 39 13 38 39 13 38 39 15 40 41 15 40 41 15 40 41 16 42 43 16 42 43 16 42 43 21 48 21 48 22 49 22 49 17 44 45 17 44 45 17 44 45 20 46 47 20 46 47 20 46 47 50 51 52 50 51 52 50 51 52 23 53 23 53 23 54 23 54 22 55 22 55 21 55 21 18.5128 140.4749 -104.2493 -163.1685 -41.2064 74.0693 37.4614 157.9802 -83.6574 -140.7628 -20.244 98.1184 -0.0499 177.824 178.0922 -4.0339 32.9444 150.9225 -90.788 -149.4986 -31.5205 86.769 22.8772 141.4578 -99.469 -154.7039 -36.1233 82.9499 168.3708 -11.7308 -14.1839 165.7144 -55.6409 -175.0466 69.1539 -176.2577 64.3365 -51.4629 66.187 -53.2188 -169.0182 -60.1289 -179.7723 63.7356 178.8326 59.1892 -57.3029 61.486 -58.1573 -174.6495 -177.5131 57.149 -59.2334 60.1769 -65.161 178.4566 -56.1937 178.4685 62.0861 178.2924 56.4247 -59.6062 -58.754 179.3783 63.3474 57.8793 -63.9884 179.9807 100.572 -77.3561 -135.3669 46.7051 -18.9479 163.124 178.8265 -59.1129 56.7827 -59.3491 62.7115 178.6071 56.5743 178.6349 -65.4695 179.3582 57.2964 -58.5578 57.3544 -64.7074 179.4385 -58.5105 179.4277 63.5735 179.3134 -58.5934 57.2177 -58.5918 63.5015 179.3125 57.2143 179.3075 -64.8814 179.8512 -1.9952 -0.0506 178.103 179.6948 -2.0468 -0.404 177.8545 179.7022 -58.2486 57.6595 57.6201 179.6694 -64.4226 -58.1843 63.8649 179.773 179.8027 57.6375 -58.0497 57.6706 -64.4946 179.8181 -58.0454 179.7894 64.1022 179.9683 -59.8198 59.7644 -58.0949 62.117 -178.2988 58.0592 178.2711 -62.1447 0.3928 179.6739 -177.7879 1.4932 0.5301 179.7886 -177.7561 1.5025 -0.2742 179.7558 -179.5485 0.4815 -0.1858 179.7842 -179.4373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.2923999999998 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-0.01065 -0.01691 0.00216 -0.01257 0.00265 0.00854 -0.00413 -0.00866 -0.01165 -0.00399 0.01042 0.03340 0.02576 0.04181 0.01479 0.01538 -0.05193 -0.02974 0.09969 0.08330 0.00808 0.01206 -0.00555 -0.00650 -0.03422 -0.00422 -0.01845 0.01625 -0.00346 -0.01952 -0.00207 0.00720 0.00901 -0.01025 0.01241 -0.01152 -0.00667 -0.01381 0.04015 0.01039 -0.02916 0.02035 -0.00872 -0.03836 0.02802 -0.01368 0.14023 0.02475 0.05620 0.00136 0.01271 0.00692 0.06397 0.08751 0.05448 -0.00951 -0.04646 -0.04487 -0.00204 -0.04732 -0.03160 0.00419 -0.03004 0.01090 0.00662 -0.01249 0.04808 -0.04631 0.08087 0.07495 0.09903 -0.01634 -0.00448 -0.04924 -0.04390 -0.01276 -0.06988 -0.07869 -0.02220 0.04145 0.02361 -0.01086 0.00300 0.05563 -0.03954 -0.00046 -0.02576 -0.09572 -0.06697 -0.02196 0.04874 0.14993 -0.16417 -0.20564 0.14244 0.53959 0.10048 0.20482 0.50688 -0.73954 -0.07117 0.22192 -0.19483 0.03038 -0.03699 -0.13037 -0.04477 -0.15184 -0.46404 -0.44759 0.27000 0.03651 0.01602 -0.09982 -0.08557 -0.10239 0.72061 0.08326 -0.06664 -0.05145 -0.00100 0.00043 -0.00029 0.00096 0.02194 -0.00063 -0.00050 0.00041 -0.00676 0.00962 0.00402 0.00389 0.00006 -0.00112 0.00020 -0.00521 0.00444 0.00046 0.00005 -0.00014 0.00009 -0.00001 -0.00011 0.01264 -0.00029 0.00073 0.00020 0.00001 0.00006 0.00082 -0.00001 0.00023 0.00044 0.00055 -0.00111 -0.00012 -0.00001 0.00205 0.00205 -0.00057 -0.00001 -0.00051 0.00197 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00002 -0.00003 0.00004 -0.00393 -0.00610 -0.00242 0.00008 -0.00031 -0.00126 -0.00011 -0.00190 0.00059 0.00562 -0.00393 0.00855 0.00167 0.00020 -0.00594 0.00573 0.00062 -0.00251 0.00069 -0.00021 0.00014 0.01542 0.02972 0.03181 0.01297 0.02934 -0.05945 0.04162 0.00935 0.04357 0.03343 -0.01904 -0.00349 0.00796 -0.03018 0.01796 0.02721 0.01109 -0.00835 0.04035 0.00426 0.01831 -0.04575 0.03319 0.02424 -0.05431 0.06050 0.16720 0.01492 0.00110 0.01099 -0.00179 -0.00242 -0.00070 0.00300 -0.00026 0.00237 -0.00139 0.00029 0.00470 -0.00077 -0.00012 0.00151 0.00017 0.00238 0.00220 -0.01178 -0.02262 0.14930 -0.06196 -0.03865 -0.16890 -0.25228 0.02768 -0.12207 0.07185 0.13592 0.01958 0.32497 0.26275 0.02886 0.25082 -0.07389 0.23142 -0.05442 -0.25166 -0.35172 -0.27703 -0.31214 -0.35775 -0.29611 -0.07686 -0.10211 -0.13832 0.09518 0.02914 0.04523 -0.05931 -0.02383 0.11382 -0.04870 -0.18882 -0.01192 0.37619 0.22441 0.03271 -0.34216 -0.23792 0.22905 0.35647 -0.31733 0.27355 0.31342 -0.10501 0.60390 -0.10185 -0.31070 0.28610 0.09579 -0.31229 0.02313 -0.27449 -0.11264 -0.14500 -0.61862 -0.29191 -0.12672 0.21097 -0.09485 -0.07503 -0.07534 -0.55007 -0.47332 0.18959 -0.18635 -0.35167 -0.24551 -0.72950 0.14483 -0.05182 -0.86054 1.66036 0.67389 0.05102 -0.68850 -0.21511 1.18940 1.76857 0.15532 -0.26817 -0.08764 -0.05474 -0.27930 0.28081 -0.01975 0.57855 -0.06872 0.23706 -0.09144 -0.04222 -0.06290 -0.16997 0.36462 0.00643 0.14185 -0.04905 0.16210 0.03218 -0.15914 -0.31025 -0.15191 -0.46295 -0.02567 -0.22219 1.63983 0.23950 0.56851 0.37894 1.14067 0.31888 2.77913 0.09829 1.03799 0.41379 0.28977 -1.28500 -0.03667 -0.68141 -0.17820 0.05071 -0.39662 0.20701 0.00428 -0.18658 -0.07278 0.11258 0.10003 -0.00073 -0.83140 0.29392 0.01695 0.51368 0.29899 0.08248 0.32621 0.22854 0.02440 -0.20778 -1.03460 -0.28536 -0.00842 0.02112 0.01722 0.01216 -0.02076 0.06460 0.27475 0.06268 -0.14965 -0.44471 0.23332 0.42053 -0.53153 -1.25297 -0.31041 -0.36555 -1.50432 2.20393 0.22576 -0.77607 0.64857 -0.09345 0.12081 0.57175 0.12033 0.53268 1.86281 1.67758 -1.00038 -0.20356 0.11919 0.03334 0.15304 0.21125 -2.30771 -0.52209 -0.12297 -0.11958 0.00318 -0.00388 0.00021 -0.00587 -0.07203 -0.00010 -0.00672 -0.00158 0.07020 -0.11638 -0.04992 -0.05099 -0.00189 0.00367 -0.00142 0.04216 0.02320 -0.00169 -0.00175 0.00331 -0.00133 0.00001 -0.00147 -0.04458 -0.00157 -0.04600 -0.00123 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1.1159 -3.9797 -0.8795 4.2257 -148.8693 -168.3075 -145.4804 -0.5432 -1.1368 -0.5357 5.3497 -14.0884 8.7387 -0.5432 -1.1368 -0.5357 -116.7394 -111.6116 -20.7867 5.7657 35.0105 -1.7025 -50.4084 -27.0972 -33.8677 -26.6948 -24759.6267 -2233.6144 -928.4476 204.8138 417.4010 348.1377 -335.3942 209.0647 -270.4751 -4578.8656 -4207.4051 -491.7140 52.1378 106.2580 149.2804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2923999999998 AuxInfo=1/0/N:20,17,16,15,13,12,10,23,21,22,8,18,19,9,6,7,4,5,14,11,3,2,1/E:(9,10)(12,13)(15,16)(17,18)/CRV:8.3,9.3,10.3,12.3,13.3,19.3,20.3,23.1/rA:55S1NNCCCCCCCC3CCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;;s8;s8;s1s2s9;s10;s12;s3;s13;s15;s16;s14;s14;s17;s18;s19;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295430 0.0586363 0.0517435 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= 270 271 271 271 271 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 104774 LenC2= 15282 LenP2D= 45735. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 8.25D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 272 272 272 272 272 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1287.10513135970 -1287.25106700964 -0.145935649941 -1287.53626942988 -0.285202420243 -1287.52124773338 0.015021696498 -1287.55678001509 -0.035532281709 -1287.55903712383 -0.002257108742 -1287.55932844925 -0.000291325422 -1287.55936534534 -0.000036896083 -1287.55947128754 -0.000105942202 -1287.55947658253 -0.000005294992 -1287.55947446514 0.000002117396 -1287.55947760230 -0.000003137168 -1287.55947773524 -0.000000132934 -1287.55947773788 -0.000000002643 -1287.55947773809 -0.000000000206 -1287.55947773805 0.000000000041 -1287.55947774 16 1.282265475962e+03 -6.853328178373e+03 2.361891882091e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295896 IEndB= 295896 NGot= 939524096 MDV= 939336347 LenX= 939336347 LenY= 939244702 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.39014395e-01 -1.56573430e+00 -3.46003676e-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 16 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 1 1 1 -0.000909487 0.038546748 0.014005629 -0.009087695 -0.023213683 -0.003627716 -0.003992322 0.023386706 -0.004047432 -0.001808910 0.004821944 0.004169350 0.004766918 -0.003968511 0.004077082 0.000822655 -0.011555656 0.007567188 -0.000697776 -0.016313008 -0.003379332 0.002798428 0.001439714 -0.000097364 0.002934541 0.004169290 -0.012060545 -0.000110144 0.000378835 0.005294030 -0.002360355 -0.001056828 -0.007633050 0.000400680 0.001820044 -0.005623362 -0.000092162 -0.000630447 0.006336586 0.016247769 -0.011266041 0.010432499 0.000534853 0.001162808 -0.006180545 0.000972949 -0.001154427 0.005952912 0.001133453 -0.000202347 -0.000500747 0.002854596 -0.000300739 -0.002676702 0.001593356 0.002505990 0.005702466 0.005547488 -0.002156489 0.002038223 -0.001754060 -0.003752473 -0.009657856 -0.006882911 0.005903510 0.004508333 -0.010767390 0.000915954 -0.003756715 -0.000435204 -0.002290170 -0.007274234 0.004493078 -0.003123875 0.002609369 -0.007830554 0.000596092 0.006844083 -0.002099127 0.000905507 -0.003631041 0.009111669 -0.002605232 -0.005653822 -0.001122024 0.005980658 -0.001276982 0.004604920 0.005041322 -0.002533610 -0.000776462 -0.000329976 0.004097757 -0.000120418 -0.002707483 -0.000339297 -0.001528473 -0.000421461 -0.002580590 0.001919301 -0.001388400 0.001129942 -0.003923447 -0.006005168 0.006771181 0.000124781 0.001158842 0.000693534 -0.000749980 -0.002388210 -0.000740237 0.000391435 0.001451616 -0.000169041 -0.000816622 -0.002142618 -0.000295035 0.000534267 0.001685878 0.000410550 -0.000758139 -0.002038504 -0.000460658 0.000596854 0.001777491 0.000210515 -0.000736616 -0.002032479 -0.000259563 -0.000731237 -0.002139664 -0.000498868 0.000701557 0.002017653 0.000286630 -0.001271443 -0.000900423 -0.000163888 -0.000423939 0.001358384 0.000157406 0.004089172 -0.003211022 -0.001746830 -0.001478742 0.002618353 0.001522630 0.005902713 -0.002578598 0.002959369 -0.002313677 -0.004582790 -0.004687285 0.001383009 0.006062535 -0.002765830 -0.000859729 -0.002203832 -0.003462492 -0.002451428 0.002571701 0.001959961 -0.005569970 0.000382981 -0.001956556 0.038546748 0.005883202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1287.57662377754 -1287.57664330700 -0.000019529467 -1287.57673246387 -0.000089156867 -1287.57673204252 0.000000421354 -1287.57673238447 -0.000000341952 -1287.57673759251 -0.000005208042 -1287.57673786579 -0.000000273278 -1287.57673787068 -0.000000004889 -1287.57673787105 -0.000000000373 -1287.57673787106 -0.000000000007 -1287.57673787 10 1.281665164165e+03 -6.793060083186e+03 2.331957544913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295896 IEndB= 295896 NGot= 939524096 MDV= 939336347 LenX= 939336347 LenY= 939244702 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.021350 -14.053916 -14.024767 -9.975579 -9.960237 -9.953113 -9.948902 -9.947481 -9.943112 -9.908581 -9.901957 -9.901813 -9.901244 -9.898288 -9.898201 -9.894695 -9.892163 -9.890868 -9.888371 -9.887347 -9.886543 -9.885363 -9.878772 -7.623268 -5.646667 -5.640489 -5.633559 -0.904110 -0.867727 -0.766578 -0.741772 -0.728965 -0.726327 -0.710319 -0.689132 -0.671880 -0.669602 -0.647986 -0.629155 -0.621931 -0.599173 -0.566080 -0.556936 -0.539744 -0.534971 -0.526755 -0.514787 -0.509501 -0.498553 -0.477687 -0.473441 -0.455287 -0.436237 -0.431598 -0.422692 -0.411848 -0.400947 -0.398113 -0.392800 -0.390078 -0.389150 -0.381201 -0.379004 -0.368920 -0.364191 -0.363157 -0.356931 -0.355778 -0.353302 -0.341633 -0.333290 -0.328487 -0.322277 -0.318895 -0.311793 -0.307407 -0.302508 -0.296153 -0.292282 -0.289166 -0.286096 -0.278586 -0.277285 -0.274224 -0.272210 -0.257411 -0.251070 -0.221024 -0.189215 -0.168113 -0.161585 -0.054055 -0.033518 -0.017589 0.045545 0.064226 0.066957 0.075478 0.082055 0.086543 0.087669 0.089597 0.094790 0.096532 0.103925 0.106635 0.108267 0.112251 0.120121 0.125217 0.127727 0.130303 0.134568 0.139445 0.140773 0.142253 0.147947 0.150959 0.154312 0.157224 0.160832 0.163569 0.166804 0.171104 0.175364 0.177634 0.179062 0.181017 0.186493 0.189522 0.192935 0.196030 0.200626 0.203921 0.205044 0.210633 0.217704 0.221291 0.226079 0.228288 0.233652 0.236413 0.240511 0.246379 0.253010 0.254227 0.261820 0.268078 0.272099 0.276017 0.279313 0.283740 0.292229 0.295290 0.300949 0.305821 0.308437 0.311098 0.314721 0.319371 0.321697 0.329419 0.330887 0.340054 0.343874 0.350618 0.355590 0.364327 0.367671 0.372074 0.374586 0.377363 0.380267 0.385486 0.392321 0.397657 0.400855 0.410448 0.412737 0.415985 0.419935 0.423523 0.435897 0.438196 0.438854 0.445715 0.453829 0.458314 0.465398 0.481306 0.482498 0.493951 0.498756 0.501978 0.505063 0.512289 0.525813 0.527902 0.534985 0.542607 0.549651 0.564853 0.581169 0.587701 0.595821 0.616101 0.626429 0.636263 0.644052 0.653723 0.663189 0.676116 0.693833 0.723039 0.741658 0.754843 0.778302 0.796595 0.814328 0.830480 0.840259 0.864729 0.878305 0.882037 0.909662 0.919291 0.925080 0.945135 0.957061 0.957604 0.970089 0.973920 0.984338 0.985114 0.990647 0.999442 1.006587 1.016375 1.019030 1.027591 1.036809 1.040694 1.046612 1.067780 1.083654 1.084384 1.087337 1.094664 1.116230 1.122588 1.129312 1.134944 1.144541 1.155323 1.157440 1.160316 1.175857 1.176244 1.187752 1.203437 1.219615 1.228095 1.265158 1.285915 1.296421 1.307869 1.311539 1.324764 1.355013 1.385000 1.460488 1.491872 1.544568 1.551792 1.635819 5.159502 5.209873 5.223304 7.463433 22.295613 22.441358 22.485165 22.515815 22.556265 22.558455 22.561037 22.562974 22.590938 22.600558 22.620562 22.640506 22.642453 22.647154 22.665181 22.677068 22.684942 22.689140 22.690212 22.779118 31.496916 31.560350 191.705666 121.096110 22.046441 22.046712 15.958210 15.957056 15.957765 15.957799 15.957434 15.957210 15.956296 15.955984 15.956020 15.957957 15.954806 15.955303 15.958055 15.956209 15.958082 15.958142 15.958944 15.958181 15.958261 15.957725 18.391377 17.450588 17.462273 17.470058 1.756915 1.880375 1.509693 1.423766 1.489204 1.391870 1.435998 1.460173 1.601737 1.624845 1.511195 1.696444 1.555304 1.636522 1.695705 1.538668 1.475040 1.427938 1.303935 1.231298 1.217375 1.321002 1.233745 1.023389 1.420480 1.068561 1.146761 1.110073 1.069906 1.083632 1.205569 1.232801 1.303484 1.078939 1.071176 1.181841 1.244219 1.163392 1.201617 1.141796 1.338516 1.155046 1.362988 1.186387 1.181002 1.033254 1.389719 1.417737 1.260915 1.169346 1.444533 1.564880 1.193318 1.112598 1.177700 1.044361 1.405128 1.012308 1.545474 1.267103 1.128298 1.775238 1.567338 1.824014 1.876882 1.352934 1.528113 1.249471 1.463718 1.954768 1.175333 1.171814 1.180798 1.336146 1.001659 1.127314 1.332654 1.580506 1.085665 1.195890 1.267417 1.214635 1.214696 1.219645 1.205585 1.332827 1.151215 1.176306 1.133990 0.948391 1.248293 1.397553 1.283869 1.231421 1.416467 1.273027 1.345434 1.121598 1.209236 1.011800 1.264805 1.285746 1.421581 1.188030 1.201054 1.366085 1.299339 1.176628 1.284959 1.248116 1.458066 1.424187 1.281397 1.525644 1.360077 1.650869 1.532609 1.488439 1.295268 1.439516 1.388910 1.667285 1.824966 1.265321 1.529569 1.479066 1.792803 1.420794 1.145160 1.180217 1.723163 1.596541 1.709396 1.480070 1.588218 1.427067 1.640562 1.557706 1.791085 1.816259 1.897048 1.708009 1.705514 1.872032 1.647579 1.708170 1.505741 2.028148 2.018743 1.760755 1.957558 1.874237 1.984673 1.928240 2.057068 1.835017 2.076688 2.106450 2.379918 2.174281 1.775066 1.946959 2.064030 2.135057 2.320961 2.327397 2.224968 2.310090 2.297185 1.900846 2.061777 2.201321 1.926354 1.731677 2.178510 1.988733 1.987413 2.147777 2.643216 3.110813 2.307300 2.166221 2.146426 1.955879 2.356571 2.246984 2.903207 2.306381 2.184690 2.320756 2.276030 2.569812 2.274954 3.100551 2.877765 3.082197 2.960557 2.966142 2.989482 3.096067 2.985194 3.072769 3.120510 2.590060 2.787430 3.069881 2.859317 2.911766 2.940268 3.070691 2.970302 2.957312 2.767598 2.890628 2.612929 2.872342 2.935624 2.630355 2.613917 2.741662 2.700624 2.661375 2.637570 2.664944 2.702985 2.645178 2.638690 2.585516 2.598321 2.569957 2.590686 2.570233 2.606724 2.680867 2.662129 2.708166 2.805824 2.845780 2.747082 2.700575 2.727925 3.243502 2.872700 2.840930 2.986502 3.357734 3.562553 3.617635 13.858250 13.910154 13.866540 29.736535 57.410726 57.409378 57.408459 57.413512 57.413560 57.414450 57.406062 57.408053 57.412288 57.383928 57.405453 57.386737 57.390527 57.393316 57.384446 57.376062 57.376561 57.396388 57.372044 57.380983 80.071269 80.070207 495.182554 1.281665164165D+03 PT10509.600S 2018-02-27T11:49:23.000+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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74100 1.22742 0.97694 1.00926 1.05473 0.88481 1.80555 1.79323 1.79910 0.21071 0.21281 0.21199 0.77864 0.61978 0.69162 0.87435 0.41848 0.72463 1.15922 0.83102 0.82838 0.65934 1.01892 0.96929 1.08363 0.15650 0.03166 0.26678 1.15931 0.83090 0.82299 0.77589 0.91386 1.18628 0.93212 0.05933 0.39982 0.06816 1.17433 0.81423 0.73245 0.62441 0.81556 0.91541 0.89911 0.09413 0.11153 0.17602 1.17430 0.81415 0.72749 0.68327 0.91590 0.79444 0.92663 0.12304 0.08636 0.18711 1.17429 0.81417 0.72603 0.68856 0.93686 0.87079 0.83191 0.20303 0.14372 0.11826 1.17433 0.81418 0.73013 0.65813 0.81906 0.94816 0.86249 0.04699 0.18842 0.14491 1.17429 0.81419 0.72505 0.62325 0.85786 0.91508 0.88604 0.03541 0.19363 0.13904 1.17426 0.81411 0.72386 0.63898 0.86305 0.93568 0.88013 0.07270 0.24807 0.11939 1.17429 0.81420 0.72421 0.61220 0.87051 0.91164 0.88063 0.06277 0.19130 0.13758 1.17447 0.81394 0.76765 0.54455 0.84841 0.89259 0.81108 0.17130 0.03587 0.21331 1.17429 0.81420 0.72383 0.61359 0.87101 0.90936 0.88133 0.06717 0.19660 0.14284 1.17429 0.81420 0.72410 0.61147 0.87178 0.90954 0.88010 0.06738 0.19597 0.14282 1.17442 0.81405 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74103 1.22738 0.97743 1.00921 1.05922 0.89033 1.80782 1.79178 1.79651 0.21041 0.21315 0.21254 0.80676 0.59885 0.65592 0.93371 0.46438 0.66587 1.15923 0.83104 0.82737 0.66915 0.99932 0.99384 1.07087 0.13165 0.08802 0.25122 1.15905 0.83122 0.80405 0.70933 1.01101 1.14246 0.95034 0.17375 0.31815 0.07685 1.17430 0.81419 0.73244 0.64045 0.81123 0.91272 0.91900 0.07389 0.11575 0.18011 1.17428 0.81416 0.73045 0.66590 0.91981 0.82520 0.90180 0.10960 0.10560 0.15901 1.17428 0.81422 0.72824 0.66407 0.94584 0.87697 0.82516 0.17150 0.12183 0.10263 1.17429 0.81422 0.72903 0.65720 0.82603 0.95980 0.85885 0.05863 0.19484 0.11987 1.17431 0.81420 0.72441 0.63202 0.86252 0.89041 0.89712 0.05562 0.14757 0.16457 1.17428 0.81411 0.72474 0.64459 0.85922 0.92872 0.88228 0.10993 0.19517 0.12369 1.17431 0.81422 0.72365 0.61977 0.86607 0.90208 0.88468 0.07383 0.16257 0.14879 1.17460 0.81398 0.76537 0.57942 0.84123 0.85037 0.80026 0.15317 0.06981 0.20509 1.17431 0.81421 0.72341 0.62070 0.86939 0.89506 0.88716 0.08095 0.16236 0.15915 1.17431 0.81421 0.72370 0.61857 0.86833 0.89860 0.88418 0.07977 0.16437 0.15521 1.17441 0.81413 0.76797 0.29401 0.82041 0.80205 0.94549 -0.00096 0.10836 -0.16673 1.17431 0.81422 0.72388 0.61805 0.87020 0.89610 0.88495 0.07577 0.16064 0.15464 1.17432 0.81423 0.72489 0.61195 0.86877 0.89710 0.88337 0.07324 0.15533 0.15025 1.17431 0.81428 0.72447 0.60715 0.86480 0.89762 0.88625 0.07134 0.16493 0.15132 1.17432 0.81415 0.74586 0.53179 0.88620 0.84650 0.90235 0.13728 0.19886 0.12955 1.17432 0.81415 0.74580 0.53169 0.88456 0.83715 0.91286 0.09561 0.22355 0.15168 1.17426 0.81436 0.72496 0.68425 0.88281 0.91515 0.90070 0.16788 0.22976 0.20194 1.17443 0.81411 0.75495 0.53170 0.86448 0.80087 0.93431 0.06977 0.17553 0.10850 1.17443 0.81412 0.75528 0.53036 0.86848 0.80100 0.92990 0.10678 0.17945 0.06775 1.17437 0.81422 0.75027 0.52554 0.88595 0.83010 0.90100 0.18126 0.22689 -0.02158 0.50438 0.23259 0.50895 0.24007 0.51466 0.24482 0.51191 0.26004 0.51246 0.25022 0.51326 0.26958 0.51205 0.25859 0.51213 0.26706 0.51732 0.27967 0.51181 0.25657 0.51229 0.28591 0.51000 0.22298 0.51339 0.28381 0.51383 0.29854 0.51353 0.28641 0.51389 0.29467 0.51363 0.29114 0.51384 0.29480 0.51357 0.29452 0.51366 0.29763 0.51355 0.29930 0.51348 0.29757 0.51418 0.29145 0.51413 0.29018 0.51898 0.24802 0.51840 0.25263 0.51137 0.27301 0.51095 0.27971 0.51090 0.27892 0.51678 0.26388 0.51671 0.26355 0.51602 0.25752 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 S 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 H H H -0.062275 -0.021726 -0.176197 -0.374080 -0.405808 -0.424732 -0.392747 -0.362751 -0.456749 -0.369972 -0.253305 -0.386713 -0.381255 0.440856 -0.372748 -0.353439 -0.356482 -0.366858 -0.371363 -0.696076 -0.228651 -0.227534 -0.268024 0.263027 0.250983 0.240516 0.228053 0.237317 0.217161 0.229365 0.220806 0.203009 0.231614 0.201794 0.267022 0.202792 0.187633 0.200066 0.191441 0.195232 0.191364 0.191911 0.188709 0.187158 0.188948 0.194370 0.195694 0.233000 0.228976 0.215620 0.209334 0.210175 0.219343 0.219737 0.226455 0.00000 3.77336708e-01 -1.42226056e+00 -6.23235115e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9591 -3.6150 -1.5841 4.0617 -152.7646 -175.6342 -144.6015 0.9611 -2.4894 -6.4251 4.9022 -17.9675 13.0653 0.9611 -2.4894 -6.4251 -61.1196 -172.2640 -38.2812 -17.2495 -27.4753 18.1088 -68.4479 -41.1221 -45.3007 -4.7366 -24045.2774 -4120.7971 -908.4950 574.4252 247.4220 157.7651 -501.7756 249.0018 -365.6367 -4473.5483 -3947.4380 -787.2788 -100.2182 90.2866 100.9259 0 -1287.5767379 9.285E-9 2.648E-5 3.6446426,-13.3583658,9.7137232,0.7145518,-1.8508146,-4.7768779 C01 [X(C20H32N2S1)] 0.3773367 -1.4222606 -0.6232351 @ 0.000020158 -0.000004118 0.000034587 0.000053715 0.000104461 -0.000032880 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0.000000620 0.000013194 -0.000021654 -0.000007828 -0.000004173 0.000015287 0.000016137 -0.000012021 -0.000019256 0.000007496 -0.000013440 0.000000859 -0.000005582 -0.000002766 0.000023175 -0.000007380 0.000028523 0.000005826 -0.000007589 0.000008633 0.000000841 0.000003722 0.000010272 0.000002763 0.000007367 0.000012657 -0.000001095 -0.000007321 0.000002005 0.000001281 0.000003314 -0.000003631 -0.000001996 0.000005287 0.000001948 0.000001863 0.000007764 0.000007497 -0.000003368 -0.000007514 -0.000005770 0.000003406 -0.000001308 -0.000007649 0.000003817 0.000008467 0.000002306 -0.000001845 0.000003446 -0.000000715 0.000005206 -0.000004084 -0.000009491 0.000000520 -0.000004927 -0.000012423 -0.000000525 0.000020107 0.000018924 -0.000007143 -0.000010647 -0.000006743 -0.000004890 0.000004776 -0.000013924 0.000001786 0.000011140 0.000000428 -0.000001155 -0.000006225 -0.000002423 -0.000012395 0.000005640 0.000001021 0.000001004 -0.000005174 -0.000009262 0.000005247 0.000002723 -0.000015819 300.2923999999998 AuxInfo=1/0/N:20,17,16,15,13,12,10,23,21,22,8,18,19,9,6,7,4,5,14,11,3,2,1/E:(9,10)(12,13)(15,16)(17,18)/CRV:8.3,9.3,10.3,12.3,13.3,19.3,20.3,23.1/rA:55S1NNCCCCCCCC3CCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;;s8;s8;s1s2s9;s10;s12;s3;s13;s15;s16;s14;s14;s17;s18;s19;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000269709 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C20H32N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2923999999998 0 1 AuxInfo=1/0/N:20,17,16,15,13,12,10,23,21,22,8,18,19,9,6,7,4,5,14,11,3,2,1/E:(9,10)(12,13)(15,16)(17,18)/CRV:8.3,9.3,10.3,12.3,13.3,19.3,20.3,23.1/rA:55S1NNCCCCCCCC3CCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;;s8;s8;s1s2s9;s10;s12;s3;s13;s15;s16;s14;s14;s17;s18;s19;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15501.inp" -scrdir="/scratch/" chk=000269709-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 000269709 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 32 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 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000343 0.000066 0.083701 0.023177 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.000865e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1891.8606251307 302 692 302 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C20H32N2S 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 0 300.2923999999998 AuxInfo=1/0/N:20,17,16,15,13,12,10,23,21,22,8,18,19,9,6,7,4,5,14,11,3,2,1/E:(9,10)(12,13)(15,16)(17,18)/CRV:8.3,9.3,10.3,12.3,13.3,19.3,20.3,23.1/rA:55S1NNCCCCCCCC3CCC3CCCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;;s8;s8;s1s2s9;s10;s12;s3;s13;s15;s16;s14;s14;s17;s18;s19;s21s22;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295431 0.0586363 0.0517435 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= 21321 NPrTT= 104774 LenC2= 15284 LenP2D= 45737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 8.25D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 271 271 271 271 271 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1287.13373886419 -1287.26855983240 -0.134820968206 -1287.53783124559 -0.269271413186 -1287.50464363038 0.033187615209 -1287.57115778288 -0.066514152499 -1287.57593925828 -0.004781475400 -1287.57651624917 -0.000576990894 -1287.57655948074 -0.000043231574 -1287.57672910151 -0.000169620766 -1287.57673225327 -0.000003151763 -1287.57673072640 0.000001526876 -1287.57673494942 -0.000004223028 -1287.57673540409 -0.000000454668 -1287.57673540712 -0.000000003030 -1287.57673540728 -0.000000000155 -1287.57673540737 -0.000000000094 -1287.57673541 16 1.281665073774e+03 -6.793060357944e+03 2.331957923632e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296404 IEndB= 296404 NGot= 939524096 MDV= 939335839 LenX= 939335839 LenY= 939244194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523240 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= 590000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 3.83D+02 1.24D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 1.57D+02 3.97D+00. 165 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 3.68D-01 8.51D-02. 163 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 1.88D-04 9.08D-04. 78 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 1.69D-08 2.23D-05. 5 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 2.49D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 1.52D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 743 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.211 44.425 251.376 -13.797 16.116 199.839 421.591 94.392 467.532 -29.470 52.653 377.352 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6271.900S 2018-02-27T12:15:43.000+01:00 -88.02134 -14.05392 -14.02476 -9.97557 -9.96025 -9.95312 -9.94891 -9.94748 -9.94312 -9.90858 -9.90195 -9.90180 -9.90124 -9.89828 -9.89819 -9.89469 -9.89216 -9.89087 -9.88837 -9.88735 -9.88654 -9.88536 -9.87877 -7.62326 -5.64666 -5.64048 -5.63355 -0.90412 -0.86772 -0.76658 -0.74177 -0.72896 -0.72633 -0.71032 -0.68913 -0.67188 -0.66960 -0.64798 -0.62915 -0.62193 -0.59917 -0.56608 -0.55693 -0.53974 -0.53498 -0.52675 -0.51479 -0.50950 -0.49856 -0.47769 -0.47344 -0.45528 -0.43624 -0.43160 -0.42269 -0.41184 -0.40095 -0.39811 -0.39280 -0.39007 -0.38915 -0.38120 -0.37900 -0.36892 -0.36419 -0.36315 -0.35693 -0.35578 -0.35330 -0.34163 -0.33329 -0.32848 -0.32227 -0.31889 -0.31179 -0.30741 -0.30251 -0.29615 -0.29228 -0.28917 -0.28609 -0.27859 -0.27728 -0.27422 -0.27221 -0.25741 -0.25107 -0.22102 -0.18921 -0.16811 -0.16158 -0.05406 -0.03351 -0.01759 0.04555 0.06422 0.06694 0.07548 0.08205 0.08654 0.08767 0.08959 0.09479 0.09653 0.10393 0.10663 0.10827 0.11225 0.12012 0.12522 0.12773 0.13030 0.13457 0.13945 0.14077 0.14225 0.14794 0.15096 0.15431 0.15723 0.16083 0.16357 0.16680 0.17110 0.17536 0.17764 0.17906 0.18102 0.18650 0.18952 0.19294 0.19603 0.20063 0.20392 0.20505 0.21064 0.21770 0.22129 0.22609 0.22829 0.23364 0.23642 0.24051 0.24638 0.25302 0.25423 0.26183 0.26809 0.27211 0.27603 0.27931 0.28375 0.29229 0.29529 0.30098 0.30582 0.30843 0.31109 0.31471 0.31937 0.32171 0.32941 0.33089 0.34006 0.34387 0.35061 0.35558 0.36433 0.36766 0.37208 0.37458 0.37736 0.38026 0.38548 0.39232 0.39767 0.40083 0.41045 0.41274 0.41600 0.41998 0.42362 0.43586 0.43821 0.43884 0.44571 0.45382 0.45832 0.46540 0.48131 0.48250 0.49393 0.49875 0.50198 0.50507 0.51228 0.52579 0.52790 0.53497 0.54261 0.54964 0.56485 0.58117 0.58770 0.59583 0.61610 0.62643 0.63631 0.64405 0.65369 0.66316 0.67612 0.69384 0.72304 0.74166 0.75485 0.77828 0.79656 0.81419 0.83048 0.84026 0.86473 0.87830 0.88203 0.90966 0.91929 0.92508 0.94514 0.95706 0.95760 0.97009 0.97393 0.98434 0.98512 0.99067 0.99943 1.00660 1.01638 1.01905 1.02759 1.03683 1.04071 1.04661 1.06781 1.08366 1.08439 1.08736 1.09466 1.11623 1.12259 1.12931 1.13495 1.14454 1.15533 1.15744 1.16032 1.17586 1.17625 1.18775 1.20345 1.21962 1.22810 1.26517 1.28592 1.29642 1.30790 1.31154 1.32477 1.35504 1.38501 1.46049 1.49187 1.54458 1.55179 1.63582 5.15950 5.20987 5.22331 7.46345 22.29562 22.44137 22.48515 22.51582 22.55626 22.55845 22.56105 22.56298 22.59094 22.60054 22.62056 22.64050 22.64246 22.64715 22.66518 22.67707 22.68494 22.68915 22.69021 22.77913 31.49691 31.56035 191.70568 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 S 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 H H H -0.062272 -0.021894 -0.176421 -0.374124 -0.405848 -0.424612 -0.392413 -0.362778 -0.456636 -0.370015 -0.253279 -0.386781 -0.381288 0.440851 -0.372798 -0.353486 -0.356412 -0.366774 -0.371424 -0.696164 -0.228678 -0.227542 -0.268040 0.263028 0.251023 0.240539 0.228086 0.237295 0.217166 0.229332 0.220777 0.202998 0.231640 0.201778 0.266971 0.202804 0.187652 0.200096 0.191463 0.195249 0.191385 0.191935 0.188731 0.187176 0.188966 0.194363 0.195686 0.232984 0.228974 0.215626 0.209358 0.210196 0.219356 0.219722 0.226469 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 S N N C C C C C C C C C C C C C C C C C C C C -0.062272 -0.021894 -0.176421 0.139927 0.062778 0.029849 0.057696 0.071861 0.012113 0.020441 -0.253279 0.004779 0.005346 0.440851 0.007868 0.022656 0.033637 -0.133790 -0.142450 -0.060984 -0.009322 -0.007820 -0.041571 0.00000 4.25014823e-01 -1.52126292e+00 -2.43286580e-01 3.12210743e+02 4.44251803e+01 2.51376180e+02 -1.37969292e+01 1.61156373e+01 1.99838761e+02 -5.9908 -0.0023 0.0007 0.0011 1.6429 5.5038 9.4624 17.7153 25.9495 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.0227 17.6368 25.6450 31.1010 36.3812 49.2161 57.5285 74.6914 83.6702 88.8984 105.4565 117.7321 130.6775 135.0079 143.8045 147.8370 172.7117 199.3113 213.7860 230.7335 239.2722 256.7764 281.3069 313.3264 326.1201 357.5135 395.1308 412.9621 418.4976 442.6341 451.9273 467.3608 494.5851 510.8928 532.2569 588.8665 611.5993 613.9201 691.6435 692.2168 714.2305 720.0423 724.6298 734.9684 752.6574 760.0249 803.6716 810.0485 844.2777 854.0622 868.6246 886.2759 887.6474 928.9456 951.1879 954.2526 958.9825 975.5038 976.7332 985.9956 990.0648 999.9440 1019.4025 1031.5400 1034.1642 1047.1399 1051.6266 1067.3578 1071.9432 1076.7903 1080.1548 1081.9710 1090.7417 1106.5716 1120.1176 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