Gaussian 09 GINC-KIMIK2022 CBGUSER 000040441 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.22069999999985 0 1 AuxInfo=1/0/N:19,20,21,17,18,15,16,12,14,11,9,10,7,8,5,6,13,3,4,2,1/E:(1,2)(4,5)(6,7)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,17.3/rA:50NCCCCCCCCCCCC3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;;s2s5;s2s6;s3s5;s3s6;s5s6;s2;s4;s1s12;s13;s13;s15;s16;s1;s1;s17s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11588.inp" -scrdir="/scratch/" chk=000040441.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040441 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 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 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 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 (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 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 14 19 20 4 7 8 12 4 9 10 22 13 23 7 9 11 24 8 10 11 25 26 27 28 29 30 31 32 33 34 35 14 36 37 15 16 38 39 17 40 18 41 21 42 21 43 44 45 46 47 48 49 50 1.458 1.4639 1.4639 1.5681 1.561 1.5482 1.5344 1.5543 1.5456 1.5399 1.0965 1.5257 1.1009 1.5416 1.5396 1.5363 1.0959 1.5373 1.5364 1.5372 1.0959 1.0977 1.0946 1.0857 1.1003 1.097 1.0971 1.0973 1.0958 1.0969 1.097 1.5215 1.099 1.0919 1.3912 1.3911 1.0932 1.0931 1.3948 1.0865 1.3949 1.0726 1.3948 1.0861 1.395 1.0863 1.0939 1.0962 1.0972 1.0957 1.0962 1.0958 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 19 4 4 4 7 7 8 4 4 4 9 9 10 2 2 2 3 3 13 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 5 5 26 2 2 2 6 6 28 3 3 3 5 5 30 3 3 3 6 6 32 5 5 5 6 6 34 2 2 2 14 14 36 4 4 15 1 1 1 12 12 38 13 13 17 13 13 18 15 15 21 16 16 21 1 1 1 44 44 45 1 1 1 47 47 48 17 17 18 1 1 1 2 2 2 2 2 2 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 19 20 20 7 8 12 8 12 12 9 10 22 10 22 22 3 13 23 13 23 23 9 11 24 11 24 24 10 11 25 11 25 25 5 26 27 26 27 27 6 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 6 34 35 34 35 35 14 36 37 36 37 37 15 16 16 12 38 39 38 39 39 17 40 40 18 41 41 21 42 42 21 43 43 44 45 46 45 46 46 47 48 49 48 49 49 18 50 50 110.6198 110.6244 110.2894 106.4843 112.0844 112.1068 106.5739 108.9617 110.3571 107.7624 112.0199 110.5994 107.8233 109.0175 109.5211 109.3424 118.9697 105.7503 113.6658 104.2164 103.3027 109.9422 109.0143 109.6772 108.9716 109.6329 109.5852 110.1487 108.8624 109.6735 108.9824 109.7889 109.363 110.8563 110.4335 112.1871 109.6775 106.7424 106.7908 110.9176 115.2425 108.4997 110.4882 107.962 103.2113 110.1484 110.1793 109.904 109.9966 109.94 106.6116 110.535 109.8144 110.2759 109.815 109.9311 106.3844 109.6742 110.0661 110.0756 110.0517 110.1448 106.7904 110.8604 109.4556 108.7459 109.276 112.5792 105.77 119.7277 119.7395 120.5328 109.8127 109.2099 106.9044 112.8133 110.3208 107.5841 119.7357 121.1044 119.1597 119.7306 124.6503 115.569 120.0001 120.0032 119.9967 119.9964 120.0767 119.9244 112.1076 112.578 110.2935 109.3773 104.6257 107.4606 110.5996 112.1748 110.676 108.3606 106.4449 108.3784 120.0044 119.998 119.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 19 19 19 20 20 20 14 14 14 20 20 20 14 14 14 19 19 19 7 7 7 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 22 22 22 4 4 4 10 10 10 22 22 22 4 4 4 9 9 9 22 22 22 2 2 3 3 23 23 9 9 9 11 11 11 24 24 24 7 7 7 11 11 11 24 24 24 7 7 7 9 9 9 24 24 24 10 10 10 11 11 11 25 25 25 8 8 8 11 11 11 25 25 25 8 8 8 10 10 10 25 25 25 2 2 2 36 36 36 37 37 37 4 4 16 16 4 4 15 15 13 13 40 40 13 13 41 41 15 15 42 42 16 16 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 12 38 39 12 38 39 44 45 46 44 45 46 47 48 49 47 48 49 3 13 23 3 13 23 3 13 23 5 26 27 5 26 27 5 26 27 6 28 29 6 28 29 6 28 29 14 36 37 14 36 37 14 36 37 2 13 23 2 13 23 2 13 23 5 30 31 5 30 31 5 30 31 6 32 33 6 32 33 6 32 33 15 16 15 16 15 16 2 26 27 2 26 27 2 26 27 3 30 31 3 30 31 3 30 31 6 34 35 6 34 35 6 34 35 2 28 29 2 28 29 2 28 29 3 32 33 3 32 33 3 32 33 5 34 35 5 34 35 5 34 35 1 38 39 1 38 39 1 38 39 17 40 17 40 18 41 18 41 21 42 21 42 21 43 21 43 18 50 18 50 17 50 17 50 -61.397 62.7941 178.9144 176.0905 -59.7183 56.4019 73.589 -50.2422 -170.2567 -163.7033 72.4655 -47.549 -176.8203 62.0762 -59.1038 60.4746 -60.6288 178.1912 62.8144 -164.2959 -48.8661 -53.3596 79.5301 -165.0401 -178.1107 -45.221 70.2088 -60.0926 178.1399 59.1361 59.7193 -62.0482 178.948 178.7992 57.0317 -61.972 55.8378 -70.6371 174.2636 -60.282 173.2431 58.1438 -178.4485 55.0766 -60.0228 -55.9764 -176.5923 68.3036 61.6304 -58.9855 -174.0896 178.3226 57.7066 -57.3974 -63.8535 160.5612 48.8339 54.5872 -80.9981 167.2746 177.0722 41.4869 -70.2404 60.9159 -60.6125 -177.806 -60.1844 178.2872 61.0937 -179.0058 59.4659 -57.7277 -58.2319 -179.546 63.534 60.1726 -61.1414 -178.0615 178.6719 57.3579 -59.5622 139.0299 -40.9992 -89.9768 89.9941 22.3042 -157.7249 58.8329 -178.9578 -63.6202 -60.5621 61.6472 176.9848 179.4528 -58.3379 56.9997 -58.6452 62.9919 -179.9018 60.7759 -177.587 -60.4807 -179.2918 -57.6547 59.4516 59.8502 -178.9343 -61.4871 -60.1461 61.0694 178.5166 179.8921 -58.8924 58.5548 -57.7675 71.296 -176.5183 61.6716 -169.2649 -57.0792 -178.7091 -49.6455 62.5401 58.8244 -179.8619 -63.1445 -60.5417 60.772 177.4894 179.6968 -58.9895 57.7279 -60.2616 178.5142 61.0341 59.9013 -61.323 -178.8031 179.9263 58.702 -58.7781 -179.2895 58.6405 -61.7085 -58.5671 179.3629 59.0138 58.6424 -63.4276 176.2233 179.9868 0.1682 0.0161 -179.8024 -179.9858 -2.6768 -0.0151 177.2939 -0.0062 -179.9441 179.8159 -0.122 0.0042 179.4285 -177.5419 1.8824 -0.0046 -179.8632 179.9333 0.0747 0.0056 179.8642 -179.4196 0.4391 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 17020 NPrTT= 84783 LenC2= 15753 LenP2D= 50728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 7.58D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00260 0.00497 0.00609 0.00732 0.00857 0.00938 0.00970 0.01058 0.01091 0.01151 0.01577 0.01908 0.02092 0.02156 0.02158 0.02162 0.02168 0.02177 0.02191 0.02244 0.02533 0.02759 0.02767 0.03605 0.03884 0.04000 0.04142 0.04193 0.04403 0.04530 0.04585 0.04639 0.04682 0.04687 0.04791 0.04834 0.04951 0.04974 0.05154 0.05172 0.05316 0.05547 0.05677 0.06181 0.06417 0.06613 0.07065 0.07077 0.07259 0.07348 0.07450 0.07512 0.07704 0.07749 0.07771 0.07821 0.08053 0.08145 0.08174 0.08686 0.08767 0.08923 0.09235 0.09451 0.09751 0.10128 0.12555 0.12900 0.13535 0.15097 0.15370 0.15727 0.15980 0.15990 0.16000 0.16001 0.16010 0.16022 0.16046 0.16082 0.16154 0.17072 0.17268 0.18359 0.21984 0.22012 0.22428 0.23207 0.23957 0.24437 0.24705 0.24822 0.24958 0.25213 0.26032 0.26384 0.26737 0.27914 0.28209 0.28490 0.28626 0.29107 0.29862 0.32025 0.33240 0.33583 0.33763 0.33847 0.33910 0.33975 0.33995 0.34006 0.34016 0.34020 0.34028 0.34076 0.34105 0.34132 0.34141 0.34143 0.34169 0.34260 0.34328 0.34444 0.34526 0.34643 0.35083 0.35176 0.35232 0.35255 0.35272 0.35979 0.36190 0.36438 0.36618 0.37781 0.39312 0.42400 0.43134 0.46041 0.46373 0.47040 0.51435 RFO step: Lambda=-1.16104231D-08. 1 2 0.00035684 0.00000008 0.00000005 0.00000001 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 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 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 2.80960 2.79372 2.79288 2.98694 2.95596 2.95210 2.94080 2.96997 2.93614 2.93164 2.09391 2.89681 2.09927 2.93534 2.93272 2.93291 2.09464 2.93072 2.93408 2.93297 2.09459 2.09715 2.09412 2.08967 2.09736 2.09562 2.09494 2.09520 2.09040 2.09514 2.09531 2.91680 2.09537 2.09243 2.68991 2.68911 2.11774 2.09062 2.66802 2.07469 2.67102 2.06483 2.67100 2.07153 2.66962 2.07185 2.08308 2.11792 2.08802 2.08838 2.11899 2.08796 2.07076 1.97398 1.94595 1.93936 1.85834 1.94845 1.96176 1.85640 1.94300 1.89342 1.89117 1.95193 1.89330 1.90121 1.91316 1.91276 1.90110 2.06711 1.83897 1.97156 1.83235 1.83136 1.90958 1.91769 1.90597 1.90414 1.91269 1.91373 1.91916 1.89749 1.90966 1.91027 1.91343 1.91374 1.94285 1.90049 1.92650 1.91992 1.90547 1.86711 1.94555 1.93381 1.88835 1.93458 1.90854 1.84981 1.91155 1.92172 1.91747 1.92306 1.91958 1.87016 1.91520 1.90658 1.93187 1.91513 1.93258 1.86167 1.90417 1.92022 1.92343 1.92411 1.92095 1.87090 2.02529 1.90003 1.88267 1.87544 1.91142 1.86263 2.05478 2.18584 2.04187 1.96622 1.93365 1.86518 1.92106 1.90579 1.86836 2.12933 2.07258 2.08126 2.11788 2.10246 2.06285 2.09478 2.09179 2.09661 2.10537 2.08510 2.09272 1.92942 1.97078 1.90881 1.88290 1.88080 1.88854 1.91419 1.98010 1.91547 1.88165 1.88535 1.88445 2.07712 2.10319 2.10288 -1.21202 0.94859 2.97812 2.87062 -1.25195 0.77758 1.04919 -1.06203 3.11732 -3.02994 1.14203 -0.96181 -3.07388 1.10425 -1.00531 0.98984 -1.11521 3.05841 1.08190 -2.91673 -0.87622 -0.93714 1.34741 -2.89526 -3.06942 -0.78487 1.25565 -1.05593 3.10769 1.06300 1.02420 -1.09536 -3.14005 3.08357 0.96401 -1.08068 0.96989 -1.19337 3.06903 -1.05033 3.06959 1.04880 3.14099 0.97772 -1.04307 -1.03141 3.13444 1.11960 1.05172 -1.06562 -3.08047 3.08862 0.97128 -1.04357 -1.11098 2.83717 0.85152 0.98482 -1.35022 2.94731 3.09640 0.76136 -1.22429 1.07324 -1.04398 -3.09973 -1.05396 3.11201 1.05626 3.13645 1.01924 -1.03651 -1.04555 3.13742 1.09259 1.04436 -1.05585 -3.10068 3.13738 1.03717 -1.00766 2.23470 -0.94821 -1.79611 1.30416 0.19014 -2.99277 1.04341 -3.13158 -1.08774 -1.04670 1.06149 3.10533 3.13684 -1.03815 1.00569 -1.03272 1.08369 3.14153 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0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00004 0.00000 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00024 0.00007 0.00014 0.00010 -0.00008 0.00000 0.00022 0.00023 0.00022 0.00039 0.00040 0.00039 0.00015 0.00012 0.00012 0.00010 0.00008 0.00008 -0.00001 -0.00003 0.00003 0.00004 0.00002 0.00008 0.00005 0.00003 0.00009 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00004 -0.00004 -0.00006 -0.00004 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 -0.00002 0.00015 0.00014 0.00013 0.00019 0.00018 0.00017 0.00014 0.00012 0.00011 -0.00002 -0.00008 -0.00002 -0.00001 -0.00006 -0.00001 -0.00002 -0.00007 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00004 -0.00004 -0.00002 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 0.00001 0.00000 0.00000 0.00026 0.00023 0.00027 0.00024 0.00020 0.00017 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00004 0.00004 0.00002 0.00005 0.00004 0.00002 0.00005 0.00004 0.00003 0.00005 0.00004 0.00003 0.00004 0.00003 0.00003 0.00005 0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00016 0.00030 0.00027 0.00021 0.00034 0.00032 0.00014 0.00028 0.00025 -0.00005 -0.00005 -0.00002 -0.00002 0.00006 0.00007 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00003 0.00004 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 2.80952 2.79371 2.79286 2.98694 2.95598 2.95213 2.94082 2.97003 2.93613 2.93162 2.09391 2.89680 2.09927 2.93533 2.93273 2.93292 2.09463 2.93070 2.93408 2.93296 2.09459 2.09715 2.09411 2.08967 2.09736 2.09562 2.09494 2.09521 2.09040 2.09514 2.09532 2.91684 2.09537 2.09244 2.68991 2.68910 2.11773 2.09061 2.66801 2.07469 2.67104 2.06483 2.67101 2.07153 2.66962 2.07185 2.08311 2.11792 2.08802 2.08838 2.11899 2.08796 2.07076 1.97389 1.94608 1.93944 1.85834 1.94846 1.96179 1.85635 1.94304 1.89339 1.89115 1.95192 1.89327 1.90124 1.91318 1.91278 1.90111 2.06719 1.83898 1.97149 1.83231 1.83136 1.90960 1.91768 1.90599 1.90413 1.91268 1.91373 1.91916 1.89749 1.90966 1.91027 1.91343 1.91374 1.94286 1.90050 1.92651 1.91992 1.90545 1.86711 1.94556 1.93383 1.88832 1.93458 1.90855 1.84980 1.91155 1.92172 1.91749 1.92307 1.91955 1.87015 1.91520 1.90660 1.93186 1.91513 1.93257 1.86167 1.90417 1.92022 1.92343 1.92412 1.92095 1.87090 2.02536 1.90005 1.88269 1.87540 1.91136 1.86262 2.05479 2.18582 2.04188 1.96613 1.93364 1.86527 1.92098 1.90587 1.86838 2.12932 2.07257 2.08128 2.11788 2.10247 2.06284 2.09478 2.09180 2.09660 2.10537 2.08510 2.09272 1.92940 1.97077 1.90884 1.88291 1.88079 1.88854 1.91421 1.98014 1.91547 1.88164 1.88533 1.88443 2.07712 2.10318 2.10288 -1.21178 0.94866 2.97827 2.87072 -1.25202 0.77758 1.04941 -1.06180 3.11754 -3.02955 1.14243 -0.96142 -3.07374 1.10438 -1.00518 0.98994 -1.11514 3.05849 1.08189 -2.91676 -0.87619 -0.93710 1.34743 -2.89518 -3.06937 -0.78484 1.25574 -1.05590 3.10772 1.06303 1.02422 -1.09535 -3.14004 3.08354 0.96397 -1.08072 0.96985 -1.19343 3.06899 -1.05035 3.06955 1.04878 3.14097 0.97769 -1.04308 -1.03126 3.13458 1.11972 1.05191 -1.06544 -3.08030 3.08875 0.97140 -1.04345 -1.11100 2.83709 0.85149 0.98482 -1.35028 2.94730 3.09639 0.76129 -1.22431 1.07325 -1.04398 -3.09974 -1.05393 3.11202 1.05627 3.13643 1.01920 -1.03656 -1.04557 3.13739 1.09256 1.04432 -1.05590 -3.10073 3.13739 1.03717 -1.00766 2.23496 -0.94799 -1.79584 1.30440 0.19034 -2.99261 1.04338 -3.13160 -1.08778 -1.04672 1.06148 3.10530 3.13681 -1.03817 1.00565 -1.03272 1.08370 3.14152 1.06569 -3.10107 -1.04326 -3.12205 -1.00562 1.05219 1.03333 -3.13699 -1.07763 -1.06010 1.05276 3.11212 3.12828 -1.04204 1.01732 -1.00646 1.15640 -3.09365 1.08460 -3.03573 -1.00259 -3.10895 -0.94609 1.08704 1.03443 3.12946 -1.10328 -1.04884 1.04619 3.09663 3.13465 -1.05350 0.99694 -1.04452 3.12818 1.06795 1.05206 -1.05842 -3.11865 -3.13162 1.04108 -1.01915 -3.08354 1.03221 -1.01401 -0.95310 -3.12053 1.11644 1.06371 -1.10372 3.13324 3.10011 -0.03503 -0.00358 -3.13872 -3.10225 0.04011 -0.00174 3.14062 0.00659 -3.13821 -3.14149 -0.00310 0.00407 -3.13963 -3.13827 0.00121 -0.00413 3.13836 3.14067 -0.00002 -0.00107 3.13962 -3.14055 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.002186 0.000357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.746314e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 20 21 14 19 20 4 7 8 12 4 9 10 22 13 23 7 9 11 24 8 10 11 25 26 27 28 29 30 31 32 33 34 35 14 36 37 15 16 38 39 17 40 18 41 21 42 21 43 44 45 46 47 48 49 50 1.4868 1.4784 1.4779 1.5806 1.5642 1.5622 1.5562 1.5716 1.5537 1.5514 1.108 1.5329 1.1109 1.5533 1.5519 1.552 1.1084 1.5509 1.5526 1.5521 1.1084 1.1098 1.1082 1.1058 1.1099 1.109 1.1086 1.1087 1.1062 1.1087 1.1088 1.5435 1.1088 1.1073 1.4234 1.423 1.1207 1.1063 1.4119 1.0979 1.4134 1.0927 1.4134 1.0962 1.4127 1.0964 1.1023 1.1208 1.1049 1.1051 1.1213 1.1049 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 19 4 4 4 7 7 8 4 4 4 9 9 10 2 2 2 3 3 13 7 7 7 9 9 11 8 8 8 10 10 11 2 2 2 5 5 26 2 2 2 6 6 28 3 3 3 5 5 30 3 3 3 6 6 32 5 5 5 6 6 34 2 2 2 14 14 36 4 4 15 1 1 1 12 12 38 13 13 17 13 13 18 15 15 21 16 16 21 1 1 1 44 44 45 1 1 1 47 47 48 17 17 18 1 1 1 2 2 2 2 2 2 3 3 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 19 20 20 7 8 12 8 12 12 9 10 22 10 22 22 3 13 23 13 23 23 9 11 24 11 24 24 10 11 25 11 25 25 5 26 27 26 27 27 6 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 6 34 35 34 35 35 14 36 37 36 37 37 15 16 16 12 38 39 38 39 39 17 40 40 18 41 41 21 42 42 21 43 43 44 45 46 45 46 46 47 48 49 48 49 49 18 50 50 113.1008 111.4949 111.117 106.4749 111.6379 112.4004 106.3636 111.3259 108.4853 108.3561 111.8375 108.4779 108.9313 109.616 109.5931 108.9252 118.4367 105.3653 112.9621 104.9857 104.929 109.411 109.8753 109.2042 109.0994 109.5892 109.6488 109.9598 108.718 109.4153 109.4503 109.6316 109.6493 111.3171 108.8902 110.3803 110.0034 109.1753 106.9777 111.4719 110.7994 108.1944 110.843 109.3514 105.9862 109.5239 110.1064 109.8629 110.183 109.9839 107.1523 109.7328 109.2391 110.6878 109.729 110.7287 106.6656 109.1011 110.0203 110.2043 110.2436 110.0624 107.1949 116.0404 108.8636 107.8693 107.455 109.5165 106.7207 117.7304 125.2392 116.9907 112.656 110.7899 106.8667 110.0687 109.1938 107.0489 122.0014 118.75 119.2475 121.3456 120.4619 118.1924 120.0221 119.8509 120.1267 120.6288 119.4673 119.9038 110.5475 112.9174 109.3668 107.8823 107.7622 108.2055 109.675 113.4514 109.7484 107.8106 108.0227 107.9713 119.0103 120.5038 120.4859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 19 19 19 20 20 20 14 14 14 20 20 20 14 14 14 19 19 19 7 7 7 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 4 4 4 7 7 7 8 8 8 9 9 9 10 10 10 22 22 22 4 4 4 10 10 10 22 22 22 4 4 4 9 9 9 22 22 22 2 2 3 3 23 23 9 9 9 11 11 11 24 24 24 7 7 7 11 11 11 24 24 24 7 7 7 9 9 9 24 24 24 10 10 10 11 11 11 25 25 25 8 8 8 11 11 11 25 25 25 8 8 8 10 10 10 25 25 25 2 2 2 36 36 36 37 37 37 4 4 16 16 4 4 15 15 13 13 40 40 13 13 41 41 15 15 42 42 16 16 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 14 14 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 12 38 39 12 38 39 44 45 46 44 45 46 47 48 49 47 48 49 3 13 23 3 13 23 3 13 23 5 26 27 5 26 27 5 26 27 6 28 29 6 28 29 6 28 29 14 36 37 14 36 37 14 36 37 2 13 23 2 13 23 2 13 23 5 30 31 5 30 31 5 30 31 6 32 33 6 32 33 6 32 33 15 16 15 16 15 16 2 26 27 2 26 27 2 26 27 3 30 31 3 30 31 3 30 31 6 34 35 6 34 35 6 34 35 2 28 29 2 28 29 2 28 29 3 32 33 3 32 33 3 32 33 5 34 35 5 34 35 5 34 35 1 38 39 1 38 39 1 38 39 17 40 17 40 18 41 18 41 21 42 21 42 21 43 21 43 18 50 18 50 17 50 17 -69.4439 54.3504 170.6339 164.4745 -71.7313 44.5523 60.1139 -60.8498 178.6094 -173.6029 65.4333 -55.1075 -176.1206 63.2691 -57.5999 56.7135 -63.8969 175.2341 61.9882 -167.1166 -50.2035 -53.6942 77.201 -165.8859 -175.8649 -44.9697 71.9434 -60.5004 178.0577 60.9056 58.6822 -62.7596 -179.9117 176.6756 55.2337 -61.9184 55.5709 -68.3751 175.8422 -60.1797 175.8743 60.0917 179.9653 56.0193 -59.7633 -59.0952 179.5902 64.1481 60.2588 -61.0557 -176.4978 176.9647 55.6501 -59.792 -63.6543 162.5577 48.7883 56.4262 -77.3619 168.8687 177.4108 43.6228 -70.1466 61.4921 -59.8155 -177.6013 -60.3873 178.3052 60.5194 179.7055 58.3979 -59.3878 -59.9055 179.7611 62.601 59.8376 -60.4958 -177.6559 179.7589 59.4255 -57.7346 128.0389 -54.3287 -102.9095 74.7229 10.8943 -171.4733 59.783 -179.4263 -62.3231 -59.9716 60.8191 177.9224 179.7277 -59.4816 57.6216 -59.1704 62.091 179.9964 61.0599 -177.6788 -59.7734 -178.8786 -57.6173 60.2881 59.2063 -179.7357 -61.743 -60.738 60.3201 178.3128 179.2372 -59.7047 58.288 -57.6672 66.2542 -177.2555 62.1416 -173.937 -57.4466 -178.1313 -54.2099 62.2805 59.267 179.3024 -63.2152 -60.0956 59.9398 177.4222 179.6003 -60.3643 57.1181 -59.8475 179.2308 61.1883 60.2779 -60.6439 -178.6863 -179.4288 59.6495 -58.393 -176.6832 59.1242 -58.1139 -54.6202 -178.8128 63.9491 60.9379 -63.2546 179.5072 177.6261 -2.0041 -0.2039 -179.8341 -177.749 2.2943 -0.1008 179.9425 0.3781 -179.8054 -179.9935 -0.177 0.2332 -179.8871 -179.8092 0.0705 -0.2388 179.8132 179.9452 -0.0028 -0.0597 179.8883 -179.9389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.22069999999985 AuxInfo=1/0/N:19,20,21,17,18,15,16,12,14,11,9,10,7,8,5,6,13,3,4,2,1/E:(1,2)(4,5)(6,7)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,17.3/rA:50NCCCCCCCCCCCC3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;;s2s5;s2s6;s3s5;s3s6;s5s6;s2;s4;s1s12;s13;s13;s15;s16;s1;s1;s17s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.799306 0.000000 5.836327 2.547443 0.000000 4.340192 1.568088 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2.521699 2.528542 2.534653 0.000000 2.522074 1.556203 3.968347 2.606695 3.955496 3.924669 2.576648 2.530571 4.462103 4.423368 4.426178 0.000000 4.675134 2.675036 2.588377 1.532926 4.479700 3.958129 3.949016 3.375051 3.899814 3.274305 4.915832 3.094168 0.000000 1.486777 2.629289 4.635034 3.165556 4.605057 5.195394 3.145874 3.958540 4.937016 5.479609 5.466641 1.543506 3.573496 0.000000 4.824012 3.790499 3.519007 2.531142 5.441946 5.305535 4.863194 4.735649 4.660478 4.487580 6.119361 3.939369 1.423436 3.882373 0.000000 5.303158 3.324160 3.370826 2.625282 5.270426 4.027669 4.795202 3.420950 4.833570 3.424265 5.312816 3.608077 1.423015 4.426757 2.426878 0.000000 5.554563 5.021208 4.740703 3.852761 6.802715 6.391667 6.213622 5.790800 5.991448 5.507675 7.363630 4.974100 2.479824 4.900949 1.411854 2.818355 0.000000 5.969680 4.673863 4.630627 3.911984 6.664903 5.373274 6.157747 4.768568 6.127386 4.678630 6.705413 4.708944 2.472935 5.337844 2.804977 1.413445 2.435209 0.000000 1.478373 4.545496 6.501521 4.935310 6.904804 6.895054 5.463713 5.460283 7.157555 7.134561 7.516297 3.098507 4.587101 2.474040 4.607410 4.929085 4.979580 5.270942 0.000000 1.477927 5.058075 6.985297 5.522442 6.779326 7.608333 5.296497 6.318490 7.143804 7.922312 7.752961 3.817580 5.714437 2.450524 5.591189 6.521491 6.291046 7.126879 2.438073 0.000000 6.092255 5.390077 5.207566 4.403453 7.337543 6.427962 6.773804 5.811749 6.630549 5.595384 7.623920 5.305945 2.873437 5.552103 2.447040 2.455234 1.413430 1.412704 5.302437 7.031449 0.000000 6.675490 3.522921 1.108049 2.191278 3.501027 3.502195 3.967024 3.985189 2.190391 2.188004 3.978411 4.781026 2.702554 5.272372 3.287759 3.505316 4.372473 4.538939 6.988491 7.512983 4.911811 0.000000 4.314006 2.159388 2.146400 1.110885 3.160286 3.936961 2.591601 3.504356 2.599046 3.491650 4.199487 2.890185 2.112188 2.885040 2.498235 3.455582 3.909100 4.579491 4.859714 5.020983 4.770927 2.524763 0.000000 6.558729 3.528846 3.501462 3.967439 1.108433 3.495715 2.184971 3.945090 2.188742 3.974622 2.189599 4.754879 5.492980 5.215993 6.345916 6.356064 7.735287 7.743090 7.612608 7.169130 8.358514 4.348586 3.941549 0.000000 7.230459 3.528446 3.502557 4.038194 3.495708 1.108410 3.967789 2.185543 3.969246 2.189903 2.189614 4.712683 4.754682 6.096841 6.143902 4.531742 7.106876 5.764256 7.599318 8.481196 6.952613 4.348451 5.001103 4.346706 0.000000 4.513430 2.191441 3.975312 3.493770 2.196296 3.355610 1.109765 2.737739 3.504102 4.321598 2.790717 2.768663 4.813885 3.414860 5.776511 5.502971 7.078107 6.852992 5.595948 5.327456 7.552670 5.021230 3.620050 2.520560 4.175203 0.000000 4.174662 2.209556 3.364576 2.756377 2.184393 3.978166 1.108159 3.486150 2.781119 4.327789 3.501013 2.844917 4.135317 2.824417 4.748877 5.211866 6.127142 6.491095 5.289161 4.715200 6.891112 4.185117 2.355369 2.494972 5.023501 1.782636 0.000000 5.143428 2.211352 3.443740 2.923648 3.984058 2.201908 3.486378 1.105807 4.378639 2.847017 3.495049 2.745079 3.169390 4.229963 4.557632 2.778842 5.394230 3.995533 5.253892 6.525093 5.172223 4.278431 3.936681 5.018668 2.499228 3.735576 4.367142 0.000000 5.085832 2.180597 3.967360 3.545204 3.287081 2.185805 2.702969 1.109876 4.281413 3.503598 2.727876 2.737344 4.365027 4.179545 5.678005 4.380329 6.725841 5.665550 5.616954 6.350958 6.727408 5.020600 4.308546 4.092328 2.530174 2.465031 3.725158 1.769364 0.000000 6.235185 3.410744 2.197386 2.766209 2.196777 3.981386 2.794363 4.333908 1.108952 3.498277 3.500000 4.646398 4.079744 4.764088 4.527830 5.239977 5.887065 6.452416 7.047478 6.752808 6.737255 2.521251 2.360107 2.515560 5.027076 3.805567 2.581492 5.118148 5.012405 0.000000 7.526127 4.021194 2.193983 3.507468 2.193950 3.348148 3.503189 4.315825 1.108593 2.767224 2.764931 5.518199 4.738724 6.045142 5.477624 5.552900 6.736069 6.798569 8.248380 8.240678 7.324594 2.523724 3.627572 2.529552 4.168818 4.358010 3.792025 5.093565 4.997854 1.784341 0.000000 7.863292 4.010560 2.183929 3.540472 3.348811 2.191402 4.314219 3.505730 2.756923 1.108734 2.769968 5.485193 4.231918 6.494898 5.325118 4.372927 6.302749 5.519930 8.226450 8.924095 6.394663 2.511975 4.309082 4.174467 2.527535 5.040417 5.038249 3.851744 4.348607 3.766140 2.532808 0.000000 6.932904 3.406814 2.200655 2.862558 3.984927 2.202312 4.336812 2.820398 3.500616 1.106191 3.506247 4.597033 3.000926 5.711188 4.230983 2.734993 5.021040 3.840248 7.024169 8.129008 4.868701 2.522013 3.878450 5.032138 2.520709 5.058984 5.071448 2.678535 3.839450 4.361005 3.774574 1.776632 0.000000 7.825727 4.033129 3.367971 4.372086 2.194587 2.197481 3.508916 3.495199 2.770123 2.783524 1.108702 5.491496 5.614596 6.488510 6.773674 5.983681 7.992915 7.333474 8.565480 8.776924 8.245674 4.184426 4.912084 2.527367 2.530431 3.803941 4.349874 4.359194 3.749126 3.777950 2.543026 2.557006 3.788820 0.000000 6.827534 3.419526 3.990582 4.382429 2.197018 2.195223 2.800726 2.770046 3.500170 3.503814 1.108793 4.577200 5.656539 5.665916 6.892936 5.977819 8.131592 7.368079 7.654558 7.818226 8.346139 5.033931 4.926779 2.521098 2.519620 2.590937 3.798958 3.758162 2.509409 4.358653 3.776832 3.781415 4.363079 1.784789 0.000000 2.705079 2.183359 4.745037 3.555089 4.228074 4.167184 2.812903 2.711068 5.056966 4.996397 4.524067 1.108823 4.141195 2.153749 5.042639 4.486518 6.036962 5.573315 3.424632 3.982556 6.272853 5.663649 3.861241 4.904273 4.816363 2.547063 3.205972 3.000870 2.447468 5.315974 6.067939 6.016942 5.229692 5.630641 4.401283 0.000000 2.785924 2.169163 4.247816 2.853874 4.735606 4.173375 3.517755 2.729961 5.063430 4.529585 5.003450 1.107264 2.784294 2.179533 3.649713 2.929153 4.439992 3.859370 2.790759 4.209001 4.533880 4.939664 3.337044 5.642661 4.821568 3.763232 3.855293 2.479119 3.067021 5.322041 6.075644 5.635299 4.431386 6.029157 5.212961 1.778198 0.000000 2.156193 2.893269 4.317203 2.820821 4.788198 5.396484 3.526745 4.322056 4.758456 5.357185 5.754006 2.196679 2.987555 1.120659 2.960760 4.036425 3.983521 4.833403 2.712986 2.823348 4.822817 4.742034 2.335215 5.451482 6.354666 4.082435 3.082495 4.514053 4.789708 4.455702 5.848284 6.343136 5.520044 6.689634 6.148206 3.092537 2.547371 0.000000 2.094971 2.865915 4.776117 3.505211 4.245186 5.343084 2.783307 4.264038 4.719292 5.716305 5.292731 2.174652 4.267747 1.106306 4.573692 5.257383 5.718714 6.275829 3.393024 2.540900 6.485539 5.468231 3.028437 4.644583 6.299794 2.954474 2.193019 4.779020 4.369734 4.427613 5.806307 6.642464 6.141105 6.283739 5.424837 2.501314 3.089805 1.790747 0.000000 4.771612 3.975074 3.630255 2.694108 5.310888 5.678630 4.737646 5.165149 4.459403 4.879367 6.237372 4.155451 2.175971 3.763103 1.097878 3.423671 2.171018 3.902823 4.793755 5.286607 3.436751 3.361426 2.191664 6.079904 6.626331 5.695965 4.388244 5.197792 6.057117 4.071868 5.293603 5.647118 4.845365 6.869996 7.019919 5.253219 4.128672 2.715585 4.247787 0.000000 5.619425 3.173204 3.398804 2.878533 5.025831 3.339270 4.644269 2.774091 4.808349 2.991862 4.769057 3.599677 2.189842 4.734688 3.430033 1.092659 3.910516 2.156617 5.338997 6.946832 3.430124 3.756236 3.896052 6.132165 3.654281 5.220751 5.273755 1.951001 3.684425 5.415195 5.461779 3.948666 2.227367 5.434298 5.345766 4.279289 2.943224 4.579208 5.504386 4.344669 0.000000 6.011793 5.910473 5.567887 4.706963 7.591285 7.392568 6.989489 6.801087 6.703411 6.465039 8.277010 5.790480 3.465608 5.472826 2.176166 3.914497 1.096205 3.432766 5.408949 6.529401 2.180549 5.097684 4.558487 8.456904 8.148318 7.872228 6.762717 6.455427 7.719607 6.450339 7.428488 7.207754 6.030041 8.886663 9.061494 6.856686 5.319984 4.463246 6.233399 2.493902 5.006716 0.000000 6.685463 5.380983 5.402503 4.795582 7.372870 5.771564 6.903490 5.199004 6.921712 5.172933 7.213401 5.382768 3.458426 6.160732 3.901303 2.173592 3.431550 1.096373 5.881721 7.915828 2.177639 5.352903 5.563614 8.472549 5.966814 7.511380 7.346044 4.274087 6.015839 7.354333 7.531926 5.955830 4.209083 7.809624 7.813375 6.118912 4.441178 5.771103 7.127796 4.999166 2.469005 4.343719 0.000000 2.131820 4.193241 6.191150 4.674894 6.698983 6.308898 5.322975 4.836074 6.990855 6.604723 7.095835 2.770824 4.225099 2.743101 4.504622 4.283810 4.837904 4.622814 1.102321 3.397600 4.896163 6.724766 4.850587 7.504413 6.900859 5.432547 5.372072 4.464852 4.988022 7.049261 8.047927 7.712230 6.391805 8.142804 7.217383 3.053190 2.141313 3.057970 3.766105 4.918594 4.554382 5.445553 5.102328 0.000000 2.175336 4.812198 6.393586 4.836475 7.130626 7.162207 5.787601 5.839844 7.142170 7.159565 7.835904 3.569407 4.264140 2.793071 3.964272 4.696767 4.163411 4.859371 1.120757 2.787842 4.617499 6.710022 4.658981 7.870806 7.921443 6.113491 5.517105 5.596798 6.185406 6.940978 8.212949 8.225407 6.989118 8.828796 8.120135 4.162192 3.193402 2.557869 3.734455 4.113532 5.317033 4.446039 5.565414 1.797198 0.000000 2.118925 5.564774 7.597849 6.034157 7.896240 7.881079 6.414821 6.403385 8.222274 8.194180 8.484211 4.061760 5.666673 3.420948 5.635070 5.920244 5.874824 6.141174 1.104930 2.644702 6.125725 8.093231 5.943608 8.558361 8.536418 6.432307 6.221648 6.165592 6.447457 8.096979 9.317996 9.291575 8.064663 9.553134 8.540275 4.187126 3.756168 3.734975 4.202489 5.808394 6.296641 6.211308 6.655666 1.783008 1.802985 0.000000 2.122585 5.978911 8.007867 6.515089 7.784247 8.493553 6.270960 7.128219 8.209710 8.872398 8.683112 4.619101 6.599018 3.406472 6.457989 7.276606 7.011161 7.767354 2.662033 1.105121 7.652159 8.544088 6.077642 8.169170 9.307027 6.196485 5.749517 7.252454 7.073741 7.848592 9.310156 9.899615 9.022705 9.732450 8.674549 4.637011 4.879755 3.822276 3.565094 6.224594 7.680340 7.203880 8.476458 3.648492 3.118508 2.386977 0.000000 2.181902 5.366037 6.955203 5.511557 7.024674 7.937040 5.640686 6.742089 7.154734 8.039440 8.110015 4.283052 5.577815 2.790613 5.184238 6.498397 5.800775 6.997663 2.783450 1.121323 6.692824 7.329082 4.868193 7.428402 8.869742 5.868858 4.941581 6.926167 6.939192 6.640622 8.232374 9.011538 8.218153 9.079682 8.313560 4.690458 4.604257 2.707232 2.923984 4.747831 7.080408 5.875020 7.864992 3.813898 2.667469 3.081395 1.799091 0.000000 2.123347 5.086663 7.017084 5.673859 6.443788 7.575996 4.993327 6.377086 6.934899 7.986482 7.499235 4.019190 6.140775 2.682257 6.116129 7.050901 6.983973 7.812706 3.394790 1.104902 7.792118 7.613336 5.096776 6.674532 8.477423 4.918408 4.315372 6.758633 6.317133 6.496213 8.002631 8.930375 8.336727 8.498060 7.493027 4.047503 4.655640 3.200295 2.294349 5.701315 7.398960 7.251626 8.630708 4.231413 3.807552 3.641983 1.788203 1.800752 0.000000 6.876717 6.461344 6.265308 5.498995 8.430065 7.445586 7.860290 6.830084 7.699472 6.595390 8.684080 6.291628 3.969233 6.485834 3.443144 3.449254 2.184245 2.183398 5.930113 7.759190 1.095799 5.906990 5.839251 9.452576 7.904503 8.620021 7.964312 6.120228 7.719149 7.791723 8.360411 7.348141 5.800612 9.286337 9.399796 7.222006 5.457333 5.751868 7.450774 4.344156 4.331394 2.519858 2.515229 5.536551 5.184073 6.628848 8.284993 7.374181 8.593876 0.000000 0.3734459 0.2746647 0.1906788 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= 258 259 259 260 260 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17020 NPrTT= 84783 LenC2= 15641 LenP2D= 50147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.00D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 257 259 259 259 260 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -832.646015194672 -832.765289996705 -0.119274802033 -833.072353898355 -0.307063901650 -833.079573554749 -0.007219656394 -833.087181402907 -0.007607848157 -833.088142766258 -0.000961363352 -833.088185808331 -0.000043042072 -833.088605956224 -0.000420147893 -833.088608779208 -0.000002822984 -833.088608038001 0.000000741207 -833.088609543039 -0.000001505038 -833.088609576842 -0.000000033802 -833.088609578684 -0.000000001842 -833.088609578781 -0.000000000097 -833.088609578789 -0.000000000008 -833.088609578805 -0.000000000016 -833.088609579 16 8.297731154251e+02 -5.586903085103e+03 2.097535121172e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644839. IVT= 237338 IEndB= 237338 NGot= 939524096 MDV= 289611678 LenX= 289611678 LenY= 289539413 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.05502393e-02 2.11429249e-01 2.31521713e-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 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 -0.010000603 -0.010074157 -0.005291556 0.002989187 -0.000765600 -0.001273637 0.008268904 -0.004557428 -0.002225824 -0.003585695 0.001517869 0.010394180 0.000083489 0.002860163 -0.004098443 0.000709489 -0.001053031 0.002205763 0.007310456 0.007223905 0.004081451 0.010285432 -0.007888906 0.000251846 -0.000956704 -0.000188802 0.001469881 -0.004052118 0.004291382 -0.002603060 0.003794118 -0.000339404 -0.000496191 0.010845259 0.005071910 0.006173188 0.033401224 -0.023217906 -0.007398945 -0.002652473 -0.012450437 -0.013529018 -0.006364249 0.002159583 0.008701152 -0.011643392 0.016131300 -0.009904414 -0.006399855 0.003538673 0.009299676 -0.003696785 0.005118649 -0.006975724 -0.010121152 -0.008422943 -0.011061917 0.000280243 -0.009665035 -0.003923681 -0.011658924 0.008636171 -0.003444180 -0.004196983 0.005003556 0.003739964 0.000408434 -0.004838680 0.005693825 0.004212488 -0.005477342 0.003909634 0.003384906 0.003239198 -0.006311240 0.000096747 -0.004358876 -0.006062758 -0.007124413 -0.002404512 0.004498856 -0.010048207 0.008493696 -0.002802354 0.001620970 -0.007824117 -0.002163143 -0.003949275 -0.002705013 0.006445909 0.006526022 0.003448860 0.001556570 0.005814674 0.003041730 0.002897022 -0.004796588 0.005844123 -0.003714216 0.006573146 0.003647410 0.002170224 0.001773780 -0.005776422 -0.004909369 0.001480155 -0.005978131 -0.001553889 -0.006522187 0.004980039 -0.000790568 -0.001382817 0.014419298 0.008889088 0.005470472 -0.003674335 0.003249505 0.002889578 -0.004182711 0.005534852 0.010225578 -0.007808694 -0.004932145 -0.004430301 0.002020915 0.005020787 -0.001307407 0.002414695 -0.006347532 0.004781666 0.003309589 -0.003189812 -0.002270172 0.013151296 0.006254309 -0.004879393 -0.004498509 0.001526760 -0.005353790 -0.001777854 -0.002725202 -0.005860031 0.008737289 0.011816893 0.005622212 -0.002526657 0.002983411 -0.005595115 0.004154202 -0.001035928 0.033401224 0.006840344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -833.107198085160 -833.107205213878 -0.000007128717 -833.107205182663 0.000000031214 -833.107205266182 -0.000000083518 -833.107205267432 -0.000000001250 -833.107205268634 -0.000000001202 -833.107205268693 -0.000000000059 -833.107205268685 0.000000000008 -833.107205269 8 8.285062148718e+02 -5.517924962454e+03 2.063807508284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644839. IVT= 237338 IEndB= 237338 NGot= 939524096 MDV= 289611678 LenX= 289611678 LenY= 289539413 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -13.978422 -9.908596 -9.904730 -9.903798 -9.901724 -9.901489 -9.901370 -9.900920 -9.898252 -9.897647 -9.897160 -9.896556 -9.893638 -9.892299 -9.891601 -9.882741 -9.881422 -9.881036 -9.880652 -9.880499 -9.876146 -0.823369 -0.787933 -0.767577 -0.712313 -0.699672 -0.686669 -0.668522 -0.663405 -0.645408 -0.624557 -0.596202 -0.593127 -0.573032 -0.541062 -0.533403 -0.519761 -0.511899 -0.506663 -0.486552 -0.464567 -0.442918 -0.412924 -0.412568 -0.410452 -0.408260 -0.396139 -0.393168 -0.383395 -0.380080 -0.377540 -0.376249 -0.366295 -0.356500 -0.351559 -0.343846 -0.340467 -0.335713 -0.334404 -0.328883 -0.317848 -0.313947 -0.310020 -0.304575 -0.302305 -0.295520 -0.287098 -0.280403 -0.278088 -0.276927 -0.267751 -0.265682 -0.240614 -0.234030 -0.230620 -0.220679 -0.209483 -0.149762 -0.033915 -0.032304 0.067990 0.076243 0.089548 0.092294 0.097040 0.100726 0.106956 0.114059 0.116186 0.119358 0.120302 0.124443 0.125840 0.128754 0.136102 0.136714 0.141478 0.142684 0.147992 0.152610 0.153262 0.160048 0.165115 0.170866 0.177431 0.178742 0.182327 0.187194 0.188378 0.194327 0.198803 0.202804 0.205367 0.207308 0.215061 0.218719 0.221763 0.223047 0.227958 0.232561 0.235918 0.241201 0.246794 0.252189 0.253674 0.255126 0.258939 0.267966 0.273216 0.279942 0.284618 0.287915 0.293898 0.295902 0.308897 0.315325 0.315414 0.327072 0.331349 0.337037 0.346015 0.346978 0.353677 0.360675 0.365029 0.369685 0.373632 0.382204 0.383371 0.391449 0.394702 0.401320 0.404618 0.408067 0.414285 0.422141 0.429537 0.431156 0.440044 0.443752 0.451415 0.461759 0.473294 0.476227 0.486899 0.491669 0.498232 0.505829 0.513507 0.521893 0.531819 0.543189 0.548854 0.549690 0.554521 0.560364 0.581214 0.589476 0.612837 0.623414 0.629761 0.644069 0.649241 0.669423 0.682315 0.693195 0.703451 0.722215 0.728838 0.733326 0.760777 0.797594 0.803693 0.830537 0.855024 0.861230 0.866020 0.880534 0.909870 0.914288 0.921589 0.936305 0.945788 0.951932 0.973915 0.983545 0.987091 1.012767 1.026405 1.036905 1.045927 1.049513 1.057377 1.069923 1.084606 1.086466 1.105974 1.119549 1.126506 1.143297 1.148140 1.154895 1.162267 1.178146 1.183069 1.185416 1.205404 1.206734 1.219872 1.233644 1.244272 1.254259 1.265150 1.285283 1.301065 1.326927 1.346997 1.378386 1.385633 1.417956 1.435147 1.467736 1.513677 1.528145 1.562909 1.575650 1.603219 22.362635 22.477740 22.543714 22.563650 22.573087 22.600845 22.607644 22.617490 22.624622 22.657167 22.672196 22.692796 22.695041 22.702179 22.708275 22.716033 22.720721 22.744658 22.775407 22.797474 31.550839 22.050001 15.954878 15.957855 15.959562 15.955491 15.955289 15.957620 15.956273 15.954433 15.953923 15.957590 15.956459 15.958185 15.958743 15.958742 15.957161 15.956462 15.957338 15.956143 15.957037 15.955934 1.738515 1.276288 1.444729 1.381512 1.424568 1.384839 1.594321 1.543127 1.465808 1.416006 1.461680 1.416201 1.439572 1.407447 1.460176 1.334349 1.349503 1.385879 1.275764 1.035782 1.029071 1.099608 1.152374 1.133042 1.171175 1.089061 1.132144 1.112784 1.177964 1.143581 1.137274 1.186992 1.131653 1.165576 1.110015 1.159343 1.124529 1.109537 1.139347 1.016600 1.133526 1.281749 1.215206 1.350725 1.342117 1.234711 1.388037 1.275401 1.265641 1.330205 1.296431 1.371247 1.367215 1.403387 1.141200 1.255544 1.657911 1.377598 1.427272 1.133915 1.101526 1.137202 1.329865 1.195420 1.404622 1.212826 1.260137 1.164435 1.160234 1.188400 1.018760 1.139612 1.192322 1.114138 1.140332 1.185960 1.206374 1.244733 0.983387 1.302304 1.260475 1.346808 1.273725 1.292072 1.246750 1.190088 1.227020 1.314707 1.391034 1.283216 1.330812 1.368477 1.356959 1.456568 1.496033 1.308718 1.044365 1.246023 1.477684 1.504075 1.375944 1.400730 1.292689 1.389010 1.428220 1.372678 1.483627 1.537227 1.439197 1.447409 1.509355 1.535021 1.394094 1.416116 1.513169 1.567038 1.574899 1.176896 1.494579 1.409394 1.955897 1.428725 1.690339 1.652514 1.783633 1.909616 2.203518 1.835684 1.929809 2.378913 2.055036 1.996969 1.822503 2.067696 1.736575 2.095685 2.012237 1.818630 2.138163 2.505952 2.221950 2.349051 2.330172 2.160902 2.252160 2.049668 2.042214 2.119011 2.054435 2.041914 2.110441 2.249007 2.207165 2.194033 1.907376 2.079457 2.049582 2.174198 2.054294 3.113198 1.887605 2.048913 1.998214 2.292149 1.954942 2.312327 2.415091 1.900755 2.008181 1.753832 2.274862 2.166793 2.285597 2.689733 2.420347 2.717273 2.437149 2.692423 2.753502 2.893482 2.904766 2.560012 3.060440 2.977513 2.916785 2.924316 2.922617 2.834898 2.764077 2.999507 2.852435 3.041779 2.859951 3.063672 3.036909 2.782609 2.844736 2.864279 2.659942 2.708429 2.832692 2.702774 2.748854 2.836563 2.775259 2.777326 2.778939 2.678356 2.953817 2.761560 2.786831 2.862376 2.703206 2.857244 2.748091 2.828342 2.834910 2.844071 2.939594 3.257585 3.240104 3.007077 3.438278 3.109733 3.174058 3.387464 57.409273 57.420077 57.391358 57.407124 57.409793 57.412337 57.398224 57.417337 57.408868 57.403689 57.400279 57.394260 57.375783 57.386915 57.391326 57.390556 57.393856 57.392996 57.400745 57.383133 80.071319 8.285062148718D+02 PT7712.900S Sun May 7 05:29:14 2017 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 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 -0.037853 0.441628 -0.196048 -0.256481 -0.088541 -0.092870 -0.594032 -0.569680 -0.501903 -0.457383 -0.498507 -0.533537 0.497031 -0.455593 -0.481516 -0.400069 -0.245687 -0.287733 -0.664767 -0.646694 -0.248736 0.227734 0.196983 0.199606 0.200980 0.217863 0.213912 0.214754 0.200587 0.204364 0.207325 0.200695 0.217403 0.205068 0.203664 0.214814 0.249085 0.216135 0.244995 0.244717 0.249088 0.228229 0.228496 0.238473 0.207222 0.215105 0.227238 0.188066 0.225530 0.230841 0.00000 -9.90149 -9.90137 -9.90092 -9.89825 -9.89765 -9.89716 -9.89656 -9.89364 -9.89230 -9.89160 -9.88274 -9.88142 -9.88104 -9.88065 -9.88050 -9.87615 -0.82337 -0.78793 -0.76758 -0.71231 -0.69967 -0.68667 -0.66852 -0.66341 -0.64541 -0.62456 -0.59620 -0.59313 -0.57303 -0.54106 -0.53340 -0.51976 -0.51190 -0.50666 -0.48655 -0.46457 -0.44292 -0.41292 -0.41257 -0.41045 -0.40826 -0.39614 -0.39317 -0.38340 -0.38008 -0.37754 -0.37625 -0.36630 -0.35650 -0.35156 -0.34385 -0.34047 -0.33571 -0.33440 -0.32888 -0.31785 -0.31395 -0.31002 -0.30457 -0.30231 -0.29552 -0.28710 -0.28040 -0.27809 -0.27693 -0.26775 -0.26568 -0.24061 -0.23403 -0.23062 -0.22068 -0.20948 -0.14976 -0.03391 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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 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 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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 H 1S|2S|23 H 1S|2S|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 1.15942 0.83089 0.83311 0.74161 0.92961 1.01279 1.06008 0.09442 0.17185 0.23859 1.17438 0.81392 0.71680 0.53980 0.86153 0.84710 0.85071 -0.06430 -0.03000 -0.11857 1.17435 0.81402 0.71865 0.61038 0.84572 0.88523 0.87275 0.02284 0.12129 0.10245 1.17431 0.81387 0.71155 0.71589 0.86358 0.86382 0.89639 0.05557 0.04707 0.12214 1.17433 0.81411 0.71888 0.59223 0.87007 0.87409 0.86607 0.05324 0.07345 0.04392 1.17433 0.81412 0.71843 0.59688 0.86360 0.85801 0.88988 0.04831 0.02691 0.09836 1.17430 0.81409 0.71894 0.67394 0.87050 0.88127 0.90380 0.10944 0.18468 0.23849 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AuxInfo=1/0/N:19,20,21,17,18,15,16,12,14,11,9,10,7,8,5,6,13,3,4,2,1/E:(1,2)(4,5)(6,7)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,17.3/rA:50NCCCCCCCCCCCC3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;;s2s5;s2s6;s3s5;s3s6;s5s6;s2;s4;s1s12;s13;s13;s15;s16;s1;s1;s17s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000040441 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H29N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:19,20,21,17,18,15,16,12,14,11,9,10,7,8,5,6,13,3,4,2,1/E:(1,2)(4,5)(6,7)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,17.3/rA:50NCCCCCCCCCCCC3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;;s2s5;s2s6;s3s5;s3s6;s5s6;s2;s4;s1s12;s13;s13;s15;s16;s1;s1;s17s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12472.inp" -scrdir="/scratch/" chk=000040441-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 000040441 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 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 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 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 (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| 0.000763 0.000172 0.104681 0.024466 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.327619e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1792.5040744589 268 620 268 78 78 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.22069999999985 AuxInfo=1/0/N:19,20,21,17,18,15,16,12,14,11,9,10,7,8,5,6,13,3,4,2,1/E:(1,2)(4,5)(6,7)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,17.3/rA:50NCCCCCCCCCCCC3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;;s2s5;s2s6;s3s5;s3s6;s5s6;s2;s4;s1s12;s13;s13;s15;s16;s1;s1;s17s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.937584 0.000000 6.066376 2.565118 0.000000 4.552684 1.580622 1.571642 0.000000 5.998930 2.574132 2.536591 2.978768 0.000000 6.431088 2.572797 2.538491 3.033584 2.528675 0.000000 4.483163 1.564226 2.964212 2.519429 1.553315 2.964625 0.000000 5.045837 1.562186 2.978602 2.599960 2.947153 1.550869 2.502822 0.000000 6.418845 3.012742 1.553737 2.534202 1.551929 2.965151 2.534479 3.573576 0.000000 6.811834 3.001782 1.551357 2.586628 2.967470 1.552645 3.572092 2.541626 2.526824 0.000000 6.764582 3.024153 2.977956 3.627446 1.552028 1.552059 2.541807 2.521699 2.528541 2.534653 0.000000 2.522074 1.556203 3.968346 2.606694 3.955496 3.924669 2.576648 2.530571 4.462102 4.423367 4.426178 0.000000 4.675134 2.675037 2.588377 1.532927 4.479700 3.958129 3.949016 3.375051 3.899814 3.274305 4.915832 3.094168 0.000000 1.486777 2.629289 4.635034 3.165556 4.605058 5.195394 3.145874 3.958540 4.937017 5.479609 5.466641 1.543505 3.573496 0.000000 4.824012 3.790499 3.519006 2.531142 5.441946 5.305534 4.863194 4.735649 4.660478 4.487579 6.119360 3.939369 1.423436 3.882373 0.000000 5.303157 3.324160 3.370825 2.625282 5.270426 4.027668 4.795202 3.420951 4.833570 3.424265 5.312816 3.608077 1.423015 4.426757 2.426878 0.000000 5.554563 5.021208 4.740703 3.852761 6.802716 6.391667 6.213623 5.790801 5.991448 5.507674 7.363630 4.974100 2.479824 4.900950 1.411855 2.818355 0.000000 5.969680 4.673864 4.630627 3.911984 6.664903 5.373273 6.157747 4.768568 6.127387 4.678630 6.705413 4.708944 2.472935 5.337844 2.804978 1.413445 2.435209 0.000000 1.478372 4.545496 6.501520 4.935309 6.904803 6.895054 5.463713 5.460283 7.157555 7.134561 7.516296 3.098507 4.587101 2.474039 4.607410 4.929085 4.979581 5.270942 0.000000 1.477928 5.058075 6.985296 5.522442 6.779326 7.608333 5.296498 6.318490 7.143804 7.922312 7.752961 3.817581 5.714437 2.450524 5.591189 6.521491 6.291046 7.126879 2.438073 0.000000 6.092255 5.390077 5.207565 4.403453 7.337543 6.427962 6.773804 5.811749 6.630549 5.595384 7.623919 5.305945 2.873436 5.552103 2.447041 2.455234 1.413430 1.412704 5.302438 7.031448 0.000000 6.675490 3.522921 1.108049 2.191278 3.501027 3.502194 3.967023 3.985188 2.190391 2.188004 3.978410 4.781025 2.702554 5.272372 3.287758 3.505315 4.372473 4.538939 6.988490 7.512983 4.911811 0.000000 4.314006 2.159388 2.146399 1.110885 3.160286 3.936961 2.591602 3.504356 2.599047 3.491650 4.199487 2.890185 2.112187 2.885040 2.498234 3.455581 3.909100 4.579491 4.859713 5.020983 4.770926 2.524763 0.000000 6.558729 3.528845 3.501462 3.967438 1.108433 3.495715 2.184970 3.945090 2.188742 3.974623 2.189598 4.754878 5.492979 5.215993 6.345916 6.356064 7.735287 7.743090 7.612607 7.169130 8.358514 4.348586 3.941549 0.000000 7.230460 3.528446 3.502557 4.038194 3.495709 1.108410 3.967789 2.185544 3.969246 2.189902 2.189614 4.712683 4.754682 6.096841 6.143902 4.531742 7.106877 5.764256 7.599319 8.481197 6.952613 4.348450 5.001103 4.346706 0.000000 4.513430 2.191441 3.975312 3.493770 2.196296 3.355610 1.109765 2.737739 3.504102 4.321598 2.790717 2.768663 4.813885 3.414860 5.776511 5.502971 7.078107 6.852992 5.595948 5.327457 7.552670 5.021230 3.620051 2.520559 4.175204 0.000000 4.174663 2.209556 3.364575 2.756377 2.184392 3.978165 1.108158 3.486150 2.781118 4.327789 3.501012 2.844916 4.135317 2.824418 4.748876 5.211866 6.127142 6.491094 5.289161 4.715201 6.891112 4.185116 2.355369 2.494971 5.023501 1.782636 0.000000 5.143429 2.211353 3.443741 2.923648 3.984058 2.201908 3.486378 1.105807 4.378639 2.847017 3.495049 2.745079 3.169391 4.229963 4.557632 2.778842 5.394231 3.995533 5.253893 6.525093 5.172223 4.278431 3.936681 5.018668 2.499228 3.735576 4.367142 0.000000 5.085832 2.180597 3.967360 3.545203 3.287082 2.185805 2.702968 1.109875 4.281413 3.503598 2.727876 2.737344 4.365027 4.179545 5.678004 4.380329 6.725841 5.665549 5.616953 6.350958 6.727408 5.020599 4.308546 4.092327 2.530174 2.465031 3.725157 1.769363 0.000000 6.235185 3.410743 2.197385 2.766209 2.196777 3.981385 2.794362 4.333907 1.108952 3.498277 3.499999 4.646398 4.079744 4.764088 4.527829 5.239977 5.887065 6.452416 7.047477 6.752807 6.737254 2.521251 2.360107 2.515559 5.027076 3.805566 2.581491 5.118148 5.012404 0.000000 7.526127 4.021193 2.193983 3.507468 2.193950 3.348148 3.503189 4.315825 1.108593 2.767225 2.764931 5.518199 4.738724 6.045142 5.477624 5.552899 6.736069 6.798569 8.248379 8.240678 7.324593 2.523724 3.627572 2.529552 4.168818 4.358010 3.792024 5.093566 4.997854 1.784341 0.000000 7.863292 4.010559 2.183929 3.540471 3.348810 2.191401 4.314218 3.505730 2.756922 1.108734 2.769967 5.485192 4.231917 6.494897 5.325117 4.372927 6.302748 5.519930 8.226450 8.924094 6.394662 2.511975 4.309082 4.174467 2.527534 5.040416 5.038248 3.851744 4.348606 3.766139 2.532808 0.000000 6.932904 3.406814 2.200655 2.862557 3.984927 2.202312 4.336812 2.820398 3.500616 1.106191 3.506246 4.597033 3.000926 5.711188 4.230982 2.734993 5.021039 3.840248 7.024168 8.129008 4.868701 2.522012 3.878450 5.032138 2.520709 5.058984 5.071447 2.678535 3.839449 4.361005 3.774573 1.776632 0.000000 7.825728 4.033129 3.367972 4.372086 2.194587 2.197482 3.508916 3.495199 2.770123 2.783525 1.108703 5.491495 5.614597 6.488511 6.773675 5.983681 7.992916 7.333475 8.565480 8.776924 8.245674 4.184427 4.912085 2.527367 2.530431 3.803941 4.349874 4.359194 3.749126 3.777950 2.543026 2.557007 3.788821 0.000000 6.827534 3.419525 3.990582 4.382428 2.197018 2.195223 2.800726 2.770046 3.500170 3.503813 1.108793 4.577199 5.656539 5.665916 6.892935 5.977819 8.131592 7.368079 7.654558 7.818226 8.346139 5.033930 4.926779 2.521097 2.519619 2.590937 3.798958 3.758162 2.509409 4.358652 3.776832 3.781414 4.363079 1.784789 0.000000 2.705079 2.183359 4.745037 3.555088 4.228074 4.167184 2.812903 2.711067 5.056966 4.996397 4.524067 1.108822 4.141195 2.153748 5.042639 4.486517 6.036962 5.573315 3.424631 3.982556 6.272852 5.663648 3.861240 4.904272 4.816363 2.547063 3.205972 3.000870 2.447468 5.315973 6.067938 6.016941 5.229692 5.630641 4.401283 0.000000 2.785924 2.169164 4.247817 2.853875 4.735606 4.173375 3.517756 2.729962 5.063431 4.529585 5.003450 1.107264 2.784294 2.179533 3.649713 2.929153 4.439993 3.859370 2.790758 4.209001 4.533880 4.939664 3.337044 5.642661 4.821569 3.763232 3.855293 2.479119 3.067021 5.322041 6.075645 5.635299 4.431387 6.029157 5.212962 1.778198 0.000000 2.156193 2.893268 4.317203 2.820820 4.788198 5.396484 3.526745 4.322055 4.758456 5.357185 5.754005 2.196679 2.987555 1.120659 2.960759 4.036424 3.983521 4.833403 2.712986 2.823348 4.822817 4.742033 2.335215 5.451481 6.354665 4.082435 3.082495 4.514053 4.789707 4.455701 5.848283 6.343135 5.520043 6.689634 6.148206 3.092537 2.547370 0.000000 2.094971 2.865914 4.776117 3.505211 4.245185 5.343084 2.783307 4.264037 4.719292 5.716305 5.292730 2.174652 4.267747 1.106306 4.573691 5.257383 5.718714 6.275829 3.393023 2.540901 6.485539 5.468230 3.028436 4.644582 6.299794 2.954474 2.193020 4.779020 4.369734 4.427613 5.806307 6.642463 6.141105 6.283739 5.424836 2.501314 3.089805 1.790746 0.000000 4.771611 3.975074 3.630255 2.694108 5.310888 5.678630 4.737646 5.165149 4.459403 4.879367 6.237371 4.155451 2.175971 3.763103 1.097878 3.423672 2.171019 3.902824 4.793755 5.286607 3.436752 3.361426 2.191663 6.079904 6.626331 5.695965 4.388244 5.197793 6.057117 4.071868 5.293603 5.647117 4.845365 6.869997 7.019918 5.253218 4.128673 2.715585 4.247787 0.000000 5.619426 3.173205 3.398804 2.878533 5.025831 3.339270 4.644270 2.774092 4.808349 2.991861 4.769057 3.599678 2.189842 4.734688 3.430033 1.092659 3.910516 2.156617 5.338998 6.946832 3.430124 3.756236 3.896052 6.132165 3.654281 5.220752 5.273755 1.951002 3.684425 5.415195 5.461779 3.948665 2.227367 5.434299 5.345766 4.279289 2.943225 4.579208 5.504387 4.344669 0.000000 6.011793 5.910473 5.567887 4.706964 7.591285 7.392567 6.989489 6.801088 6.703412 6.465040 8.277010 5.790480 3.465608 5.472826 2.176166 3.914498 1.096205 3.432767 5.408949 6.529400 2.180549 5.097684 4.558487 8.456904 8.148319 7.872228 6.762717 6.455428 7.719607 6.450339 7.428488 7.207753 6.030041 8.886664 9.061494 6.856685 5.319984 4.463246 6.233399 2.493902 5.006716 0.000000 6.685462 5.380984 5.402503 4.795582 7.372870 5.771564 6.903491 5.199004 6.921712 5.172933 7.213401 5.382768 3.458426 6.160732 3.901304 2.173592 3.431550 1.096373 5.881721 7.915828 2.177638 5.352903 5.563614 8.472548 5.966814 7.511380 7.346044 4.274088 6.015839 7.354333 7.531927 5.955830 4.209084 7.809625 7.813375 6.118912 4.441178 5.771103 7.127796 4.999167 2.469005 4.343720 0.000000 2.131819 4.193242 6.191150 4.674894 6.698983 6.308899 5.322976 4.836075 6.990856 6.604722 7.095835 2.770825 4.225099 2.743101 4.504622 4.283810 4.837904 4.622814 1.102321 3.397600 4.896163 6.724766 4.850587 7.504412 6.900859 5.432547 5.372073 4.464852 4.988023 7.049260 8.047927 7.712230 6.391805 8.142805 7.217384 3.053190 2.141313 3.057970 3.766106 4.918593 4.554382 5.445552 5.102328 0.000000 2.175336 4.812198 6.393585 4.836475 7.130626 7.162207 5.787601 5.839844 7.142170 7.159564 7.835903 3.569407 4.264140 2.793071 3.964272 4.696767 4.163411 4.859371 1.120757 2.787842 4.617499 6.710022 4.658981 7.870805 7.921443 6.113491 5.517106 5.596798 6.185405 6.940977 8.212949 8.225406 6.989117 8.828796 8.120135 4.162192 3.193401 2.557869 3.734456 4.113532 5.317033 4.446039 5.565413 1.797197 0.000000 2.118925 5.564774 7.597849 6.034157 7.896240 7.881079 6.414821 6.403385 8.222274 8.194180 8.484211 4.061760 5.666673 3.420948 5.635070 5.920244 5.874825 6.141174 1.104930 2.644702 6.125726 8.093231 5.943607 8.558360 8.536419 6.432307 6.221648 6.165593 6.447458 8.096979 9.317996 9.291575 8.064664 9.553134 8.540276 4.187126 3.756168 3.734975 4.202489 5.808394 6.296641 6.211307 6.655666 1.783008 1.802985 0.000000 2.122585 5.978911 8.007867 6.515089 7.784247 8.493553 6.270960 7.128219 8.209710 8.872397 8.683112 4.619101 6.599018 3.406471 6.457989 7.276605 7.011161 7.767354 2.662033 1.105120 7.652158 8.544088 6.077642 8.169170 9.307027 6.196485 5.749518 7.252454 7.073741 7.848592 9.310156 9.899614 9.022705 9.732450 8.674549 4.637011 4.879754 3.822276 3.565094 6.224594 7.680340 7.203880 8.476457 3.648492 3.118508 2.386977 0.000000 2.181902 5.366036 6.955203 5.511557 7.024674 7.937039 5.640686 6.742088 7.154734 8.039440 8.110014 4.283052 5.577815 2.790613 5.184237 6.498397 5.800775 6.997663 2.783450 1.121322 6.692824 7.329081 4.868193 7.428401 8.869742 5.868857 4.941581 6.926167 6.939191 6.640622 8.232373 9.011537 8.218152 9.079682 8.313559 4.690457 4.604257 2.707232 2.923983 4.747831 7.080407 5.875019 7.864992 3.813897 2.667469 3.081394 1.799091 0.000000 2.123347 5.086663 7.017084 5.673859 6.443788 7.575996 4.993327 6.377085 6.934899 7.986481 7.499234 4.019190 6.140775 2.682256 6.116129 7.050901 6.983973 7.812706 3.394789 1.104902 7.792118 7.613336 5.096775 6.674532 8.477423 4.918408 4.315372 6.758634 6.317133 6.496213 8.002631 8.930374 8.336727 8.498060 7.493027 4.047503 4.655640 3.200295 2.294349 5.701315 7.398960 7.251625 8.630707 4.231413 3.807551 3.641982 1.788203 1.800752 0.000000 6.876716 6.461344 6.265308 5.498995 8.430065 7.445585 7.860290 6.830084 7.699472 6.595390 8.684080 6.291628 3.969232 6.485834 3.443144 3.449254 2.184245 2.183398 5.930114 7.759190 1.095799 5.906989 5.839250 9.452575 7.904503 8.620021 7.964312 6.120229 7.719149 7.791723 8.360410 7.348140 5.800612 9.286337 9.399796 7.222005 5.457333 5.751868 7.450774 4.344156 4.331394 2.519858 2.515229 5.536551 5.184073 6.628848 8.284992 7.374181 8.593876 0.000000 C20H29N 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 0 254.22069999999985 AuxInfo=1/0/N:19,20,21,17,18,15,16,12,14,11,9,10,7,8,5,6,13,3,4,2,1/E:(1,2)(4,5)(6,7)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,17.3/rA:50NCCCCCCCCCCCC3CC3C3C3C3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;;;s2s5;s2s6;s3s5;s3s6;s5s6;s2;s4;s1s12;s13;s13;s15;s16;s1;s1;s17s18;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3734459 0.2746647 0.1906788 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= 17020 NPrTT= 84783 LenC2= 15641 LenP2D= 50147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 8.00D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 263 264 264 264 264 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -832.699183493243 -832.809043393709 -0.109859900465 -833.093789288517 -0.284745894809 -833.099347725616 -0.005558437099 -833.106021913237 -0.006674187621 -833.106906475544 -0.000884562307 -833.106955956334 -0.000049480790 -833.106832534997 0.000123421337 -833.106833502522 -0.000000967525 -833.106833622867 -0.000000120345 -833.106834292126 -0.000000669259 -833.106834326542 -0.000000034415 -833.106834327909 -0.000000001367 -833.106834327989 -0.000000000080 -833.106834327994 -0.000000000004 -833.106834328029 -0.000000000036 -833.106834328 16 8.285081896526e+02 -5.517927162310e+03 2.063808063871e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645291. IVT= 237790 IEndB= 237790 NGot= 939524096 MDV= 289611226 LenX= 289611226 LenY= 289538961 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659421924. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 2.39D+02 6.87D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 3.39D+01 1.49D+00. 150 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 1.08D-01 4.03D-02. 150 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 1.79D-05 3.61D-04. 67 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 2.89D-09 4.58D-06. 3 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 2.46D-13 3.23D-08. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 4.49D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 672 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.735 -24.162 211.812 -7.629 -9.565 182.036 348.116 -52.461 352.155 -25.361 -26.681 358.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6673.600S Sun May 7 05:57:18 2017 -13.97842 -9.90860 -9.90472 -9.90378 -9.90171 -9.90148 -9.90136 -9.90090 -9.89825 -9.89764 -9.89716 -9.89654 -9.89361 -9.89229 -9.89156 -9.88273 -9.88141 -9.88102 -9.88062 -9.88046 -9.87615 -0.82336 -0.78791 -0.76756 -0.71231 -0.69967 -0.68667 -0.66852 -0.66340 -0.64540 -0.62456 -0.59620 -0.59313 -0.57302 -0.54106 -0.53340 -0.51976 -0.51189 -0.50666 -0.48654 -0.46454 -0.44289 -0.41292 -0.41256 -0.41045 -0.40826 -0.39612 -0.39316 -0.38338 -0.38007 -0.37753 -0.37624 -0.36629 -0.35650 -0.35156 -0.34385 -0.34047 -0.33572 -0.33441 -0.32888 -0.31784 -0.31395 -0.31002 -0.30457 -0.30231 -0.29552 -0.28710 -0.28041 -0.27809 -0.27693 -0.26776 -0.26569 -0.24062 -0.23403 -0.23062 -0.22068 -0.20949 -0.14976 -0.03392 -0.03231 0.06801 0.07626 0.08958 0.09230 0.09705 0.10073 0.10697 0.11406 0.11619 0.11937 0.12032 0.12445 0.12585 0.12876 0.13612 0.13673 0.14148 0.14269 0.14801 0.15262 0.15327 0.16005 0.16511 0.17087 0.17744 0.17875 0.18233 0.18720 0.18838 0.19433 0.19881 0.20280 0.20539 0.20732 0.21506 0.21874 0.22177 0.22304 0.22798 0.23257 0.23592 0.24120 0.24681 0.25220 0.25370 0.25514 0.25894 0.26797 0.27324 0.27995 0.28465 0.28793 0.29393 0.29590 0.30892 0.31534 0.31544 0.32707 0.33136 0.33703 0.34598 0.34698 0.35371 0.36070 0.36502 0.36968 0.37366 0.38221 0.38339 0.39147 0.39471 0.40137 0.40466 0.40806 0.41430 0.42229 0.42957 0.43117 0.44007 0.44379 0.45146 0.46178 0.47329 0.47625 0.48693 0.49168 0.49827 0.50583 0.51351 0.52193 0.53183 0.54323 0.54887 0.54975 0.55455 0.56039 0.58126 0.58953 0.61281 0.62338 0.62977 0.64408 0.64925 0.66950 0.68237 0.69322 0.70350 0.72235 0.72886 0.73332 0.76083 0.79768 0.80375 0.83056 0.85504 0.86145 0.86610 0.88054 0.90991 0.91429 0.92161 0.93634 0.94578 0.95194 0.97394 0.98359 0.98716 1.01274 1.02644 1.03691 1.04596 1.04952 1.05746 1.06992 1.08461 1.08647 1.10603 1.11956 1.12652 1.14330 1.14814 1.15492 1.16227 1.17816 1.18308 1.18544 1.20541 1.20678 1.21988 1.23366 1.24430 1.25435 1.26516 1.28528 1.30109 1.32694 1.34700 1.37842 1.38563 1.41795 1.43514 1.46774 1.51369 1.52816 1.56292 1.57563 1.60320 22.36265 22.47776 22.54372 22.56366 22.57310 22.60085 22.60764 22.61751 22.62464 22.65717 22.67221 22.69281 22.69506 22.70220 22.70829 22.71604 22.72073 22.74467 22.77542 22.79748 31.55084 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 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 -0.072424 0.407972 -0.166368 -0.264441 -0.080878 -0.088074 -0.568563 -0.532205 -0.485436 -0.465151 -0.479244 -0.497083 0.478037 -0.412161 -0.464818 -0.380520 -0.237736 -0.264084 -0.621210 -0.619959 -0.249052 0.217933 0.193776 0.193096 0.193858 0.205814 0.205543 0.201995 0.198822 0.198564 0.202108 0.196721 0.217726 0.197696 0.197888 0.205102 0.222137 0.202930 0.223676 0.228287 0.224450 0.223062 0.222286 0.233033 0.189199 0.214035 0.219987 0.182516 0.224223 0.226936 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 N C C C C C C C C C C C C C C C C C C C C -0.072424 0.407972 0.051565 -0.070665 0.112218 0.105784 -0.157206 -0.131388 -0.084764 -0.050704 -0.083660 -0.069844 0.478037 0.014445 -0.236531 -0.156070 -0.014674 -0.041798 0.015057 0.006766 -0.022116 0.00000 1.07638651e-01 1.05125265e-01 2.65805700e-01 2.27735123e+02 -2.41623228e+01 2.11811561e+02 -7.62893411e+00 -9.56496618e+00 1.82035971e+02 -26.7824 -16.6815 -14.8419 -0.0003 -0.0001 0.0003 12.4407 33.1802 37.7854 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.8341 33.1429 37.4205 68.7538 87.2663 105.1884 114.5340 195.8753 203.0182 215.2190 226.0670 246.6283 260.3476 268.0106 279.9778 332.4370 348.3646 364.8989 376.5722 401.7590 406.9396 423.6057 434.8121 445.3969 452.5555 476.0783 536.7554 596.4264 608.5900 617.2560 635.4233 660.2393 708.0128 736.4964 754.9628 765.1153 782.3678 802.4582 810.1511 829.0985 835.2579 851.5906 867.9720 871.9478 911.7999 916.5632 925.7202 938.5883 944.1095 965.5720 974.2308 989.3524 991.7747 992.9084 1013.2865 1015.6701 1030.6995 1031.7473 1044.0929 1051.3628 1065.8606 1066.7502 1076.8205 1089.5896 1092.7664 1099.1103 1109.1752 1112.2897 1130.3306 1131.5553 1150.7272 1157.3960 1170.6379 1188.3233 1194.9801 1202.4568 1215.6919 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