Gaussian 09 GINC-KIMIK2025 CBGUSER 000299088 EM64L-G09RevD.01 20-Apr-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 336.21699999999976 0 1 AuxInfo=1/0/N:20,18,15,16,19,14,17,25,23,11,12,24,10,26,21,22,13,9,6,5,8,7,3,4,1,2/E:(3,4)(10,11)(23,24)(25,26)/CRV:8.3,9.3,12.3,14.3,15.3,16.3,17.3,20.2,23.1,24.1,25.1,26.1/rA:50O1O1O1O1N2NNNCCCCC3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s9;s5s9;s10;s11;s12;s13;s15s16;s14s17;s10;s6;s7s21;s21;s22;s23;s8s24s25;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s6;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23414.inp" -scrdir="/scratch/" chk=000299088.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 000299088 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 23 23 24 24 25 25 7 7 8 8 6 13 21 47 22 26 10 11 12 13 14 20 27 15 28 29 16 30 31 17 19 32 33 18 34 35 18 36 37 19 38 39 40 41 42 43 44 45 46 22 23 24 25 48 26 49 26 50 1.2166 1.237 1.2212 1.2207 1.3897 1.3043 1.3715 1.0531 1.45 1.4657 1.5711 1.5488 1.5524 1.5367 1.5438 1.5317 1.1194 1.5349 1.1082 1.1076 1.5324 1.1084 1.1065 1.5112 1.5323 1.1074 1.1076 1.5324 1.1085 1.1066 1.5332 1.1063 1.1071 1.5351 1.1125 1.1095 1.1066 1.1061 1.1074 1.1085 1.0959 1.0962 1.0963 1.4393 1.4396 1.4135 1.366 1.0963 1.3858 1.1058 1.4294 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 21 1 1 2 3 3 4 10 10 10 11 11 12 9 9 9 14 14 20 9 9 9 15 15 28 9 9 9 16 16 30 5 5 9 10 10 10 19 19 32 11 11 11 18 18 34 12 12 12 18 18 36 13 13 13 19 19 38 15 15 15 16 16 40 14 14 14 17 17 42 10 10 10 44 44 45 6 6 22 7 7 21 21 21 25 22 22 26 23 23 26 8 8 24 5 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 47 47 2 22 22 4 26 26 11 12 13 12 13 13 14 20 27 20 27 27 15 28 29 28 29 29 16 30 31 30 31 31 9 17 17 19 32 33 32 33 33 18 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 44 45 46 45 46 46 22 23 23 21 24 24 25 48 48 26 49 49 26 50 50 24 25 25 120.0902 118.8053 120.9957 120.1959 123.0581 118.8817 118.0602 124.7845 117.5628 117.6527 109.4853 109.1812 106.3995 108.5443 113.763 109.3851 111.2598 112.3789 107.0934 110.4749 107.6029 107.7941 113.9975 109.8988 108.5305 108.7545 109.1145 106.2579 112.5629 108.5857 110.7834 109.2171 109.7763 105.6635 118.2943 126.4811 115.1584 112.779 109.6257 109.4301 109.8423 109.5078 105.3901 112.1919 109.8423 109.2804 109.5661 109.9437 105.817 110.7302 109.8023 110.189 110.1126 109.8129 106.0911 109.6748 109.2382 113.0144 110.1896 109.7712 104.8492 110.4158 110.1125 110.0487 110.0261 110.1461 106.0024 111.4543 110.0756 109.9237 109.6678 109.7089 105.857 111.8706 111.2372 112.0935 106.9223 107.2119 107.2135 120.0873 121.8171 118.0956 123.3028 117.0436 119.6536 121.2598 117.9882 120.7519 120.4354 119.1938 120.3708 120.0158 121.6254 118.3588 120.3609 119.0992 120.5399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 5 5 47 47 1 1 2 2 3 3 4 4 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 11 11 12 12 9 9 9 20 20 20 27 27 27 9 9 9 14 14 14 27 27 27 9 9 9 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 5 5 5 9 9 9 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 6 6 23 23 6 6 22 22 7 7 21 21 21 21 48 48 22 22 49 49 23 23 50 50 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 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 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 6 6 13 13 21 21 21 21 22 22 22 22 26 26 26 26 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 21 47 9 17 22 23 22 23 21 24 21 24 24 25 24 25 14 20 27 14 20 27 14 20 27 15 28 29 15 28 29 15 28 29 16 30 31 16 30 31 16 30 31 5 17 5 17 5 17 19 32 33 19 32 33 19 32 33 44 45 46 44 45 46 44 45 46 18 34 35 18 34 35 18 34 35 18 36 37 18 36 37 18 36 37 19 38 39 19 38 39 17 42 43 17 42 43 17 42 43 16 40 41 16 40 41 16 40 41 15 40 41 15 40 41 15 40 41 14 42 43 14 42 43 14 42 43 7 24 7 24 25 48 25 48 26 49 26 49 26 50 26 50 8 25 8 25 8 24 8 24 178.85 -1.7813 178.0419 1.1548 179.9093 -0.1634 0.5354 -179.5373 -179.915 0.1264 0.0828 -179.8758 179.9511 -0.0654 -0.0647 179.9187 -178.4481 -53.9688 64.2199 62.8486 -172.6722 -54.4834 -55.1019 69.3773 -172.434 -170.7681 66.8595 -48.9479 -51.6706 -174.043 70.1497 70.3496 -52.0228 -167.8302 173.9784 52.9303 -62.6827 54.69 -66.3582 178.0289 -69.9627 168.9892 53.3763 -118.3975 58.8375 2.2329 179.4679 123.7869 -58.9782 55.3941 -67.3299 177.5474 -70.1518 167.1241 52.0014 172.4161 49.6921 -65.4306 66.7961 -173.6993 -53.6724 -168.2924 -48.7878 71.2391 -50.9783 68.5264 -171.4467 52.8898 -69.2317 175.0963 175.8878 53.7662 -61.9057 -68.6076 169.2708 53.5989 -58.8882 179.3052 62.8006 61.7982 -60.0084 -176.513 177.2131 55.4065 -61.0981 118.4067 -120.7304 -4.4257 -58.5651 62.2979 178.6026 -53.413 -175.3266 68.4481 69.1899 -52.7237 -168.949 -175.5224 62.564 -53.6613 -53.9813 67.7159 -175.7868 68.2973 -170.0054 -53.5081 -175.8098 -54.1126 62.3847 56.946 -64.8023 178.694 178.5702 56.8219 -59.6819 -64.9636 173.2881 56.7844 52.9088 175.058 -69.0765 -67.3771 54.7721 170.6376 177.6407 -60.2101 55.6554 -0.0856 179.872 179.9844 -0.058 -179.8744 0.2192 0.0543 -179.8521 179.9804 -0.0204 0.0203 -179.9806 -0.0119 -179.9981 179.8919 -0.0944 -179.9933 0.0235 0.0076 -179.9756 179.9885 -0.0281 -0.0248 179.9586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 20910 NPrTT= 106648 LenC2= 17505 LenP2D= 54219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.03D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00345 0.00427 0.00480 0.00488 0.00558 0.00652 0.00719 0.00822 0.01130 0.01426 0.01522 0.01590 0.01635 0.01731 0.01764 0.01824 0.01895 0.01951 0.02034 0.02084 0.02124 0.02174 0.02243 0.02338 0.02711 0.03157 0.03314 0.03599 0.03841 0.04046 0.04224 0.04285 0.04485 0.04670 0.04734 0.04791 0.04851 0.04899 0.05019 0.05330 0.05393 0.05478 0.05560 0.05623 0.05830 0.06026 0.06350 0.07332 0.07920 0.08009 0.08040 0.08086 0.08119 0.08260 0.08301 0.08565 0.08707 0.08844 0.09033 0.09593 0.09810 0.10234 0.11126 0.12014 0.12200 0.12457 0.13904 0.14352 0.14843 0.15824 0.15920 0.16001 0.16006 0.16011 0.16035 0.16655 0.17345 0.19458 0.19858 0.21069 0.22193 0.22328 0.23081 0.24179 0.24635 0.24934 0.24982 0.25006 0.25019 0.25056 0.25715 0.26723 0.26853 0.27293 0.27480 0.27762 0.28372 0.28655 0.28796 0.28891 0.29210 0.29635 0.29856 0.30961 0.31593 0.31765 0.32415 0.32613 0.32768 0.32781 0.32818 0.32852 0.32877 0.32882 0.32909 0.32930 0.32966 0.32981 0.33004 0.33024 0.33105 0.33127 0.33858 0.33929 0.34054 0.34108 0.34121 0.34546 0.35397 0.36296 0.38512 0.39581 0.40183 0.42904 0.46684 0.47569 0.49960 0.50689 0.60311 0.67575 0.70653 0.93667 0.94905 0.96310 RFO step: Lambda=-1.52290542D-07. 1 2 0.00075729 0.00000028 0.00000021 0.00000014 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 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 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 2.43293 2.49101 2.44768 2.44350 2.64063 2.49755 2.59456 1.96342 2.75909 2.78198 3.00894 2.94770 2.96985 2.90532 2.93713 2.92842 2.09868 2.92596 2.08596 2.09965 2.92012 2.09774 2.08721 2.88037 2.91872 2.09174 2.09237 2.91829 2.09006 2.09348 2.91787 2.09262 2.09675 2.94633 2.09154 2.08626 2.09810 2.09165 2.09000 2.09110 2.08456 2.08982 2.08885 2.73607 2.71417 2.66879 2.62778 2.06191 2.64317 2.06528 2.69344 2.06570 2.06638 2.08764 2.18459 2.01096 2.12746 2.08696 2.06877 2.16565 2.05263 2.06491 1.91261 1.89719 1.86078 1.88238 1.97854 1.93114 1.94578 1.97282 1.84502 1.93519 1.88109 1.87808 2.01102 1.91589 1.86531 1.89945 1.89719 1.86977 1.98381 1.86674 1.94238 1.89582 1.91491 1.85445 2.04854 2.20293 2.02910 1.96256 1.92267 1.90226 1.90689 1.91123 1.85511 1.96117 1.90590 1.90041 1.90501 1.92190 1.86703 1.93347 1.90761 1.91987 1.92828 1.91037 1.86297 1.92445 1.89974 1.98023 1.89811 1.90792 1.85055 1.92483 1.91509 1.92470 1.90252 1.92991 1.86575 1.94253 1.92571 1.92431 1.90217 1.90380 1.86344 1.95063 1.91992 1.95878 1.87506 1.87519 1.88079 2.12323 2.11006 2.04990 2.13277 2.03641 2.11400 2.11723 2.04574 2.12022 2.07921 2.09338 2.11060 2.08791 2.12021 2.07507 2.08046 2.08461 2.11812 3.13802 -0.00025 3.09859 0.03789 -3.13749 0.00438 0.00110 -3.14021 3.13799 -0.00355 -0.00410 3.13755 3.14101 -0.00075 -0.00087 3.14056 -3.10507 -0.91120 1.13877 1.12486 -2.96446 -0.91449 -0.95742 1.23645 -2.99677 -2.93242 1.19942 -0.82265 -0.86993 -3.02127 1.23985 1.27443 -0.87691 -2.89898 2.99837 0.90616 -1.11228 0.92599 -1.16622 3.09854 -1.24711 2.94387 0.92544 -2.07785 0.99099 0.02805 3.09689 2.14525 -1.06910 0.98501 -1.14651 3.10764 -1.22952 2.92215 0.89311 3.00232 0.87080 -1.15824 1.15481 -3.04706 -0.95326 -2.92883 -0.84751 1.24629 -0.87564 1.20567 -2.98372 0.91158 -1.20477 3.04551 3.07162 0.95526 -1.07764 -1.18074 2.98609 0.95319 -1.02167 3.13281 1.09276 1.05399 -1.07473 -3.11478 3.07425 0.94554 -1.09451 2.07959 -2.12284 -0.06708 -0.98191 1.09885 -3.12858 -0.93972 -3.05372 1.17539 1.20072 -0.91328 -2.96736 -3.05723 1.11196 -0.94212 -0.93591 1.16008 -3.07240 1.18095 -3.00624 -0.95553 -3.05762 -0.96163 1.08908 0.99042 -1.11313 3.12384 3.10699 1.00343 -1.04278 -1.12960 3.05003 1.00382 0.90175 3.02946 -1.22531 -1.18000 0.94771 2.97613 3.09012 -1.06536 0.96306 -0.00029 3.14125 3.14104 -0.00062 3.14137 0.00122 0.00005 -3.14010 -3.14097 0.00040 0.00068 -3.14113 0.00044 3.14154 3.14053 -0.00156 3.14126 -0.00017 -0.00011 -3.14154 3.14137 -0.00039 0.00026 -3.14150 -0.00013 0.00012 -0.00006 -0.00007 0.00001 0.00001 0.00001 0.00004 -0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 0.00001 0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00008 0.00002 -0.00001 0.00000 -0.00003 0.00006 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 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0.00008 0.00015 0.00020 0.00003 0.00009 0.00006 0.00012 -0.00006 -0.00005 0.00005 0.00007 0.00018 0.00029 0.00024 0.00011 0.00022 0.00017 0.00014 0.00025 0.00020 0.00043 0.00046 0.00048 0.00036 0.00040 0.00042 0.00047 0.00051 0.00053 -0.00032 -0.00032 -0.00027 -0.00030 -0.00029 -0.00024 -0.00038 -0.00038 -0.00033 0.00008 -0.00003 0.00003 -0.00008 0.00019 0.00008 -0.00003 0.00003 0.00003 -0.00010 -0.00003 -0.00003 -0.00011 -0.00005 -0.00004 -0.00014 -0.00013 -0.00012 -0.00006 -0.00006 -0.00005 -0.00007 -0.00006 -0.00005 -0.00014 -0.00006 -0.00005 -0.00018 -0.00010 -0.00009 -0.00020 -0.00011 -0.00011 0.00001 -0.00007 -0.00008 0.00000 -0.00008 -0.00009 -0.00003 -0.00012 -0.00012 -0.00023 -0.00031 -0.00027 -0.00011 -0.00019 -0.00015 -0.00007 -0.00006 -0.00010 -0.00011 -0.00009 -0.00014 -0.00014 -0.00013 -0.00017 -0.00018 -0.00023 -0.00020 -0.00029 -0.00033 -0.00031 -0.00026 -0.00030 -0.00028 0.00024 0.00029 0.00025 0.00031 0.00037 0.00033 0.00032 0.00038 0.00034 0.00011 0.00009 0.00014 0.00014 0.00011 0.00016 0.00015 0.00013 0.00018 0.00016 0.00010 0.00011 0.00005 -0.00010 -0.00006 -0.00005 -0.00001 -0.00008 -0.00005 -0.00002 0.00000 0.00002 0.00004 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 -0.00002 -0.00001 -0.00024 0.00039 -0.00009 -0.00012 0.00003 0.00005 0.00001 0.00015 -0.00019 0.00015 -0.00014 0.00002 0.00004 -0.00006 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00001 -0.00002 0.00002 -0.00004 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00007 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00005 0.00002 0.00009 -0.00001 0.00002 -0.00005 0.00001 -0.00002 -0.00001 0.00029 -0.00001 0.00018 -0.00017 -0.00012 0.00018 -0.00006 0.00003 -0.00002 -0.00001 -0.00001 -0.00010 0.00000 0.00009 0.00005 -0.00004 -0.00009 -0.00002 -0.00001 0.00002 0.00004 0.00008 0.00011 0.00002 0.00000 -0.00007 -0.00004 -0.00003 0.00003 0.00002 -0.00004 -0.00003 -0.00001 0.00002 -0.00004 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0.00005 0.00000 -0.00006 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00002 0.00064 0.00034 0.00032 -0.00004 -0.00018 -0.00006 0.00009 0.00021 0.00005 0.00008 0.00010 0.00013 -0.00008 -0.00010 0.00004 0.00003 -0.00028 -0.00023 -0.00020 -0.00039 -0.00035 -0.00032 -0.00026 -0.00022 -0.00019 0.00093 0.00095 0.00101 0.00079 0.00082 0.00087 0.00095 0.00097 0.00102 -0.00062 -0.00061 -0.00058 -0.00058 -0.00058 -0.00054 -0.00075 -0.00075 -0.00072 -0.00020 0.00013 -0.00024 0.00009 0.00004 0.00038 0.00011 0.00017 0.00013 0.00014 0.00020 0.00015 0.00000 0.00006 0.00001 0.00002 0.00005 0.00004 -0.00003 0.00000 -0.00001 0.00007 0.00010 0.00009 -0.00039 -0.00033 -0.00034 -0.00038 -0.00031 -0.00032 -0.00050 -0.00043 -0.00044 -0.00005 -0.00005 -0.00010 -0.00003 -0.00004 -0.00008 -0.00006 -0.00007 -0.00011 0.00051 0.00055 0.00056 0.00016 0.00019 0.00020 0.00015 0.00014 0.00015 0.00010 0.00009 0.00010 0.00009 0.00008 0.00009 -0.00031 -0.00035 -0.00029 -0.00034 -0.00039 -0.00033 -0.00037 -0.00041 -0.00036 0.00052 0.00057 0.00050 0.00054 0.00058 0.00052 0.00058 0.00062 0.00056 -0.00027 -0.00024 -0.00025 -0.00023 -0.00020 -0.00022 -0.00022 -0.00020 -0.00021 0.00015 0.00012 0.00003 0.00000 -0.00013 -0.00006 -0.00001 0.00006 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00003 -0.00005 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00003 2.43274 2.49126 2.44760 2.44340 2.64066 2.49758 2.59455 1.96356 2.75891 2.78201 3.00879 2.94777 2.96988 2.90524 2.93713 2.92844 2.09872 2.92595 2.08599 2.09964 2.92009 2.09773 2.08722 2.88036 2.91865 2.09174 2.09237 2.91824 2.09003 2.09349 2.91781 2.09263 2.09671 2.94626 2.09154 2.08624 2.09805 2.09165 2.09001 2.09109 2.08452 2.08978 2.08880 2.73609 2.71418 2.66892 2.62774 2.06192 2.64314 2.06527 2.69345 2.06569 2.06668 2.08766 2.18467 2.01085 2.12729 2.08714 2.06875 2.16559 2.05265 2.06494 1.91257 1.89700 1.86077 1.88259 1.97857 1.93112 1.94570 1.97280 1.84495 1.93529 1.88109 1.87815 2.01117 1.91588 1.86532 1.89936 1.89717 1.86972 1.98387 1.86674 1.94236 1.89579 1.91492 1.85444 2.04848 2.20306 2.02906 1.96256 1.92265 1.90232 1.90685 1.91121 1.85513 1.96117 1.90590 1.90044 1.90495 1.92193 1.86703 1.93338 1.90766 1.91987 1.92831 1.91038 1.86299 1.92452 1.89966 1.98028 1.89814 1.90781 1.85057 1.92474 1.91510 1.92472 1.90252 1.92994 1.86578 1.94258 1.92571 1.92428 1.90214 1.90378 1.86344 1.95068 1.91998 1.95876 1.87503 1.87517 1.88076 2.12310 2.11016 2.04993 2.13276 2.03651 2.11392 2.11724 2.04574 2.12020 2.07926 2.09338 2.11054 2.08793 2.12021 2.07504 2.08049 2.08461 2.11809 3.13866 0.00009 3.09891 0.03784 -3.13768 0.00432 0.00119 -3.14000 3.13804 -0.00347 -0.00400 3.13768 3.14092 -0.00084 -0.00083 3.14059 -3.10534 -0.91143 1.13856 1.12447 -2.96480 -0.91481 -0.95768 1.23623 -2.99696 -2.93149 1.20038 -0.82164 -0.86913 -3.02045 1.24072 1.27538 -0.87594 -2.89796 2.99775 0.90554 -1.11286 0.92541 -1.16679 3.09799 -1.24786 2.94312 0.92472 -2.07806 0.99112 0.02781 3.09698 2.14529 -1.06872 0.98512 -1.14634 3.10776 -1.22938 2.92234 0.89326 3.00232 0.87085 -1.15823 1.15484 -3.04700 -0.95321 -2.92886 -0.84751 1.24628 -0.87557 1.20577 -2.98362 0.91119 -1.20510 3.04517 3.07124 0.95495 -1.07796 -1.18124 2.98566 0.95275 -1.02171 3.13275 1.09266 1.05396 -1.07476 -3.11486 3.07418 0.94547 -1.09463 2.08010 -2.12229 -0.06652 -0.98175 1.09904 -3.12838 -0.93957 -3.05358 1.17553 1.20082 -0.91319 -2.96727 -3.05714 1.11204 -0.94203 -0.93622 1.15973 -3.07269 1.18061 -3.00662 -0.95586 -3.05799 -0.96204 1.08872 0.99095 -1.11257 3.12435 3.10753 1.00401 -1.04226 -1.12902 3.05065 1.00438 0.90148 3.02922 -1.22556 -1.18023 0.94751 2.97591 3.08989 -1.06555 0.96285 -0.00014 3.14137 3.14106 -0.00062 3.14125 0.00116 0.00004 -3.14004 -3.14100 0.00037 0.00068 -3.14113 0.00045 3.14157 3.14047 -0.00159 3.14125 -0.00017 -0.00012 -3.14154 3.14137 -0.00040 0.00024 -3.14153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000018 0.004327 0.000757 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.807355e-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 1 2 3 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 23 23 24 24 25 25 7 7 8 8 6 13 21 47 22 26 10 11 12 13 14 20 27 15 28 29 16 30 31 17 19 32 33 18 34 35 18 36 37 19 38 39 40 41 42 43 44 45 46 22 23 24 25 48 26 49 26 50 1.2875 1.3182 1.2953 1.293 1.3974 1.3216 1.373 1.039 1.46 1.4722 1.5923 1.5599 1.5716 1.5374 1.5543 1.5497 1.1106 1.5484 1.1038 1.1111 1.5453 1.1101 1.1045 1.5242 1.5445 1.1069 1.1072 1.5443 1.106 1.1078 1.5441 1.1074 1.1096 1.5591 1.1068 1.104 1.1103 1.1069 1.106 1.1066 1.1031 1.1059 1.1054 1.4479 1.4363 1.4123 1.3906 1.0911 1.3987 1.0929 1.4253 1.0931 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 5 5 21 1 1 2 3 3 4 10 10 10 11 11 12 9 9 9 14 14 20 9 9 9 15 15 28 9 9 9 16 16 30 5 5 9 10 10 10 19 19 32 11 11 11 18 18 34 12 12 12 18 18 36 13 13 13 19 19 38 15 15 15 16 16 40 14 14 14 17 17 42 10 10 10 44 44 45 6 6 22 7 7 21 21 21 25 22 22 26 23 23 26 8 8 24 5 6 6 6 7 7 7 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 21 47 47 2 22 22 4 26 26 11 12 13 12 13 13 14 20 27 20 27 27 15 28 29 28 29 29 16 30 31 30 31 31 9 17 17 19 32 33 32 33 33 18 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 16 40 41 40 41 41 17 42 43 42 43 43 44 45 46 45 46 46 22 23 23 21 24 24 25 48 48 26 49 49 26 50 50 24 25 25 118.3947 119.613 125.1675 115.2193 121.8944 119.5738 118.5318 124.0824 117.6068 118.3108 109.5847 108.7013 106.6147 107.8523 113.3617 110.6461 111.485 113.0345 105.7116 110.8781 107.7783 107.6063 115.223 109.7726 106.8743 108.8306 108.7011 107.1297 113.6641 106.9565 111.2904 108.6224 109.7163 106.2523 117.373 126.2186 116.2587 112.4463 110.1608 108.9918 109.2566 109.5056 106.29 112.3666 109.1999 108.8852 109.1487 110.1169 106.9732 110.7798 109.2981 110.0006 110.4825 109.4563 106.7404 110.263 108.8473 113.4587 108.7535 109.3156 106.0286 110.2847 109.7267 110.2774 109.0062 110.576 106.8993 111.2986 110.3348 110.2548 108.9861 109.0795 106.7671 111.763 110.0035 112.23 107.4332 107.4406 107.7611 121.6523 120.8973 117.4504 122.1985 116.678 121.1235 121.3083 117.2121 121.4795 119.13 119.9416 120.9284 119.6285 121.4788 118.8927 119.2015 119.4393 121.3592 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 6 6 5 5 47 47 1 1 2 2 3 3 4 4 11 11 11 12 12 12 13 13 13 10 10 10 12 12 12 13 13 13 10 10 10 11 11 11 13 13 13 10 10 11 11 12 12 9 9 9 20 20 20 27 27 27 9 9 9 14 14 14 27 27 27 9 9 9 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 5 5 5 9 9 9 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 12 12 12 36 36 36 37 37 37 13 13 13 38 38 38 39 39 39 6 6 23 23 6 6 22 22 7 7 21 21 21 21 48 48 22 22 49 49 23 23 50 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 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 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 6 6 13 13 21 21 21 21 22 22 22 22 26 26 26 26 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 21 47 9 17 22 23 22 23 21 24 21 24 24 25 24 25 14 20 27 14 20 27 14 20 27 15 28 29 15 28 29 15 28 29 16 30 31 16 30 31 16 30 31 5 17 5 17 5 17 19 32 33 19 32 33 19 32 33 44 45 46 44 45 46 44 45 46 18 34 35 18 34 35 18 34 35 18 36 37 18 36 37 18 36 37 19 38 39 19 38 39 17 42 43 17 42 43 17 42 43 16 40 41 16 40 41 16 40 41 15 40 41 15 40 41 15 40 41 14 42 43 14 42 43 14 42 43 7 24 7 24 25 48 25 48 26 49 26 49 26 50 26 50 8 25 8 25 8 24 8 179.7953 -0.0145 177.5361 2.1707 -179.7651 0.251 0.0631 -179.9209 179.7935 -0.2033 -0.2348 179.7685 179.9665 -0.0427 -0.05 179.9408 -177.9072 -52.2078 65.2467 64.4499 -169.8508 -52.3963 -54.8561 70.8432 -171.7023 -168.0155 68.7218 -47.1344 -49.8431 -173.1058 71.0379 73.0196 -50.2431 -166.0994 171.7937 51.919 -63.7287 53.0554 -66.8193 177.5331 -71.4539 168.6714 53.0238 -119.0522 56.7794 1.6072 177.4388 122.9135 -61.2549 56.437 -65.6901 178.0546 -70.4462 167.4266 51.1714 172.0202 49.8931 -66.3622 66.166 -174.5835 -54.6176 -167.8093 -48.5588 71.4071 -50.1707 69.0798 -170.9543 52.2296 -69.0284 174.495 175.9906 54.7326 -61.744 -67.6516 171.0904 54.6138 -58.5371 179.4967 62.6105 60.3889 -61.5772 -178.4635 176.1414 54.1753 -62.711 119.1517 -121.6298 -3.8434 -56.2591 62.9593 -179.2542 -53.842 -174.965 67.3447 68.7959 -52.3271 -170.0174 -175.1664 63.7106 -53.9797 -53.6236 66.4679 -176.0353 67.6637 -172.2447 -54.7479 -175.1886 -55.0971 62.3997 56.7471 -63.7777 178.9831 178.0172 57.4924 -59.7468 -64.7213 174.7538 57.5146 51.6664 173.5753 -70.205 -67.609 54.2999 170.5196 177.0507 -61.0404 55.1793 -0.0163 179.9803 179.9681 -0.0352 179.9875 0.0701 0.0029 -179.9145 -179.9645 0.023 0.0387 -179.9738 0.0251 179.9968 179.9389 -0.0894 179.9809 -0.0098 -0.0065 -179.9972 179.9873 -0.0221 0.0148 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.21699999999976 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6.657234 8.466617 9.451467 2.775916 4.167284 7.107760 8.357466 1.559854 2.575562 0.000000 8.727531 6.668456 10.169948 10.784540 3.563966 4.735217 7.472980 9.841124 1.571574 2.570959 2.531013 0.000000 6.390641 4.369662 8.286634 8.634087 1.321647 2.335779 5.115633 7.785776 1.537428 2.509764 2.588192 2.556833 0.000000 8.478838 6.286228 10.927240 11.222070 4.126850 4.948548 7.300723 10.420873 2.600741 1.554261 3.963005 3.091114 2.928307 0.000000 8.454869 6.907744 8.015096 9.123117 3.155821 4.405495 7.213286 7.995662 2.624687 3.988066 1.548352 2.965660 3.286998 5.215184 0.000000 8.707462 6.833639 9.745067 10.431476 3.803770 4.871265 7.489867 9.474679 2.609052 3.975664 2.968239 1.545262 3.201847 4.565390 2.534233 0.000000 6.212333 3.973947 9.244513 9.257484 2.539804 2.887145 5.030758 8.573385 2.600094 3.004075 3.980037 3.122183 1.524225 2.562385 4.696138 3.928588 0.000000 9.228571 7.556997 9.221354 10.227134 4.095222 5.280043 8.002429 9.153906 3.066949 4.449206 2.569439 2.542632 3.868355 5.441816 1.544294 1.544070 4.984032 0.000000 7.100667 4.887802 10.217855 10.236680 3.590311 4.005778 5.981987 9.561896 3.054799 2.575739 4.479333 3.704027 2.529870 1.544518 5.563861 4.912783 1.559133 5.909347 0.000000 8.412498 6.557567 9.531521 10.167558 3.661905 4.651243 7.205547 9.233023 2.620626 1.549653 3.005222 3.966439 3.128180 2.556147 4.528580 5.202482 3.761695 5.394975 3.165504 0.000000 3.703793 2.861967 5.041370 5.061509 2.394530 1.372984 2.545763 4.313709 4.838514 5.761923 4.915100 5.873677 3.586833 6.235951 4.927708 5.812496 4.259842 5.958586 5.322004 5.576826 0.000000 2.375866 2.389128 4.792371 4.180837 3.736338 2.463278 1.460048 3.769434 6.165979 7.007821 6.350998 7.138164 4.799000 7.291843 6.336279 7.047769 5.154102 7.291144 6.176648 6.779592 1.447864 0.000000 4.840520 4.292836 4.164636 4.809125 2.801064 2.444013 3.826317 3.774782 5.030161 6.033065 4.647954 6.118358 4.122609 6.820567 4.466280 5.923060 5.161564 5.690535 6.172504 5.725091 1.436275 2.465044 0.000000 2.733237 3.643520 3.633144 2.769028 4.885174 3.748852 2.444947 2.476458 7.328035 8.200782 7.298649 8.327802 6.055397 8.602095 7.148542 8.123013 6.534866 8.181735 7.538473 7.853730 2.490904 1.412261 2.840692 0.000000 5.017167 5.082212 2.774500 3.663901 4.191626 3.714957 4.286874 2.502276 6.381318 7.364742 5.858807 7.451975 5.513163 8.185057 5.542733 7.150438 6.519010 6.778054 7.513513 6.944727 2.464193 2.827965 1.390564 2.462277 0.000000 4.131901 4.809750 2.369007 2.375875 5.051187 4.214554 3.733352 1.472161 7.406813 8.342767 7.080006 8.451418 6.336870 8.980058 6.802627 8.156166 7.101242 7.949330 8.106184 7.913591 2.841575 2.423637 2.434102 1.398704 1.425308 0.000000 9.655148 7.598972 10.852460 11.579769 4.406365 5.627833 8.396606 10.595717 2.174027 1.110576 2.797034 2.676160 3.445499 2.168686 4.158596 4.093032 3.968472 4.425684 3.508832 2.162388 6.726730 8.022790 6.866789 9.180858 8.170191 9.233858 0.000000 7.967419 6.392119 7.736427 8.764527 2.575449 3.858692 6.712117 7.655565 2.194666 2.878288 1.103841 3.497793 2.768073 4.286554 2.172366 3.955966 4.211829 3.509889 4.622843 2.717728 4.423141 5.850918 4.025889 6.707815 5.175703 6.415046 3.284428 0.000000 9.460153 7.693710 9.344714 10.442620 3.848215 5.239288 8.179450 9.317071 2.161901 2.654871 1.111086 2.814928 3.499438 4.138712 2.176029 3.408125 4.743212 2.866260 4.984990 3.090713 5.992714 7.428917 5.663951 8.355800 6.817376 8.082274 2.427152 1.781979 0.000000 9.780513 7.716414 10.941548 11.690642 4.466592 5.718347 8.516059 10.696379 2.172489 2.686041 2.779275 1.110078 3.483387 3.332945 3.319812 2.171552 4.049315 2.771354 4.320355 4.091658 6.822538 8.133350 6.946949 9.292349 8.254235 9.333863 2.316520 3.804362 2.604815 0.000000 8.645379 6.481965 10.761474 11.170391 3.959928 4.922994 7.434837 10.316518 2.224927 2.850573 3.510437 1.104503 2.769756 2.767983 3.993866 2.181593 2.746021 3.498565 3.247670 4.338390 6.178952 7.316409 6.652165 8.594784 8.015976 8.887189 3.061478 4.370422 3.820295 1.771577 0.000000 9.035453 6.787176 11.608805 11.900275 4.670500 5.519665 7.863390 11.099377 2.890050 2.197010 4.316057 2.771758 3.368995 1.106900 5.383080 4.231584 2.869516 5.289467 2.176794 3.507592 6.851881 7.907415 7.453727 9.246199 8.839772 9.644266 2.440746 4.871772 4.415736 2.912243 2.171845 0.000000 9.142934 6.991912 11.639789 11.921754 5.033271 5.795897 8.009412 11.137952 3.553985 2.182152 4.752253 4.085734 3.925519 1.107235 6.117509 5.599832 3.517669 6.399358 2.180260 2.716068 7.037466 8.043552 7.612025 9.332875 8.942667 9.718847 2.530960 4.963069 4.768487 4.136715 3.773229 1.771653 0.000000 7.493720 6.081934 7.117141 8.119540 2.568315 3.618437 6.282309 7.025113 2.943996 4.419066 2.178764 3.418282 3.053442 5.498483 1.106011 2.829199 4.457692 2.174542 5.538566 4.859285 3.995332 5.361420 3.539247 6.136544 4.613747 5.815635 4.824952 2.463296 3.084776 4.043781 4.290149 5.732176 6.459280 0.000000 9.117740 7.733450 7.887298 9.244710 3.981851 5.176893 7.906103 8.046646 3.556396 4.734847 2.176017 3.951314 4.274469 6.091865 1.107821 3.498127 5.732930 2.188361 6.520462 5.058468 5.486149 6.885824 4.753266 7.531400 5.634934 6.986613 4.779284 2.505090 2.459801 4.108356 5.019851 6.309541 6.910835 1.779296 0.000000 9.489430 7.597706 10.694985 11.344513 4.848932 5.833123 8.310548 10.417216 3.554552 4.744817 3.983255 2.178331 4.162772 5.145096 3.501944 1.107367 4.637888 2.192497 5.563371 6.093353 6.791399 7.959884 6.949623 9.042634 8.149233 9.115120 4.718409 5.014569 4.252864 2.507142 2.473311 4.591885 6.141048 3.835997 4.350135 0.000000 7.759700 5.954082 9.092271 9.614795 3.320205 4.156269 6.578966 8.728190 2.882539 4.361861 3.357220 2.189017 2.902211 4.805496 2.810026 1.109553 3.540054 2.180956 4.796361 5.477076 5.059439 6.192994 5.304412 7.273665 6.515054 7.400353 4.727838 4.155386 4.066677 3.095396 2.540093 4.564253 5.898876 2.653376 3.833269 1.779095 0.000000 6.803933 4.568975 9.929239 9.940670 3.239664 3.640858 5.665729 9.264672 2.872059 3.429467 4.316932 2.789409 2.153654 2.854937 4.832793 3.469110 1.106796 4.769335 2.182997 4.506595 4.985545 5.850683 5.860599 7.225655 7.212151 7.800009 4.193485 4.788296 5.004938 3.738313 2.122794 2.719091 3.865359 4.659163 5.926101 3.960432 3.083024 0.000000 5.220939 2.951213 8.857825 8.622873 2.746039 2.518572 4.100267 8.062703 3.565027 4.004227 4.795596 4.126638 2.209488 3.511071 5.376322 4.713153 1.104000 5.743232 2.188245 4.520914 3.817430 4.449206 4.953766 5.859473 6.230012 6.602880 5.019846 4.878016 5.659805 5.107888 3.737375 3.864387 4.343134 4.935654 6.390352 5.410140 4.112539 1.765953 0.000000 10.252977 8.521537 10.087309 11.199424 4.937844 6.208516 9.008969 10.089726 3.461740 4.568826 2.870333 2.805440 4.572848 5.626572 2.185175 2.175650 5.644180 1.110266 6.353896 5.544735 6.924916 8.293892 6.602883 9.185827 7.677614 8.905968 4.270613 3.869896 2.721965 2.573790 3.785358 5.400652 6.478230 3.091053 2.494099 2.503223 3.091988 5.403550 6.513892 0.000000 9.419469 7.911608 9.100049 10.149146 4.695483 5.725085 8.250860 9.085483 4.075501 5.521584 3.525638 3.508798 4.654870 6.464794 2.189691 2.193302 5.739687 1.106853 6.813394 6.426389 6.238619 7.491214 5.885597 8.268567 6.833490 7.971041 5.531960 4.340663 3.873152 3.788055 4.348093 6.278875 7.453599 2.482870 2.547623 2.540031 2.511176 5.463379 6.378877 1.781088 0.000000 7.343166 5.121562 11.035229 10.877691 4.527631 4.750031 6.330442 10.296041 4.036164 3.531142 5.519988 4.412468 3.478123 2.189964 6.537894 5.584249 2.185427 6.735945 1.105978 4.166294 6.064398 6.751211 7.049135 8.140673 8.367902 8.842293 4.334122 5.718591 5.993786 5.002370 3.722510 2.470799 2.547421 6.489204 7.531661 6.085178 5.424279 2.467298 2.518186 7.171779 7.602627 0.000000 6.726433 4.648938 9.776845 9.756947 3.596650 3.849786 5.644508 9.110001 3.510049 2.889311 4.711878 4.492142 2.849862 2.189381 5.891461 5.667684 2.187075 6.485981 1.106564 2.895174 5.035388 5.816075 5.880916 7.121532 7.153704 7.690032 3.900879 4.593171 5.245603 5.085537 4.213353 3.092374 2.484009 5.800105 6.757484 6.431684 5.507864 3.088265 2.482076 6.954801 7.391606 1.775889 0.000000 8.916697 7.200218 9.279966 10.152459 3.960482 5.057594 7.701723 9.130577 2.940838 2.210398 2.726694 4.286834 3.668764 3.518499 4.220096 5.359648 4.598061 5.233490 4.207098 1.103102 5.800926 7.081435 5.671907 8.025226 6.796345 7.891129 2.458848 2.270584 2.609176 4.276755 4.884783 4.350590 3.690016 4.665747 4.522301 6.284277 5.724777 5.303234 5.356093 5.284910 6.236182 5.236583 3.948670 0.000000 9.044486 7.184098 10.398728 10.964188 4.664202 5.531261 7.889464 10.075992 3.573001 2.190177 4.050960 4.756612 4.053778 2.711242 5.590988 6.111283 4.395433 6.378257 3.429615 1.105887 6.467373 7.576180 6.687096 8.656549 7.871417 8.775302 2.557336 3.786371 3.976997 4.757761 4.981050 3.687055 2.402385 5.960083 6.091430 6.923270 6.428519 5.122165 5.118010 6.435949 7.436871 4.253165 3.051439 1.780666 0.000000 7.397901 5.632040 8.716791 9.212661 3.073264 3.832858 6.218831 8.336016 2.858393 2.217967 3.280544 4.346916 2.799026 2.927041 4.664422 5.436993 3.406162 5.674180 2.962561 1.105373 4.692551 5.811039 4.947534 6.878087 6.146646 7.009507 3.100669 2.761916 3.685708 4.719012 4.657670 3.960444 3.196057 4.742467 5.235457 6.403122 5.491220 4.340439 3.939725 6.018688 6.623442 3.985477 2.411699 1.780337 1.786233 0.000000 3.764701 1.768328 7.043471 6.756538 2.169008 1.038999 2.510523 6.204664 4.170629 4.898831 4.892865 5.027353 2.642929 4.894093 5.213052 5.258950 2.597141 5.913130 3.700142 5.020769 2.044565 2.592030 3.352356 3.997454 4.507319 4.752857 5.952692 4.678465 5.928184 6.052827 4.985768 5.419372 5.708761 4.472274 6.070204 6.120812 4.483816 3.326349 1.868837 6.835797 6.373292 4.240745 3.567586 5.606986 5.778772 4.181090 0.000000 5.805821 4.947873 4.841123 5.787745 2.416601 2.648418 4.702186 4.669195 4.298559 5.346154 3.689105 5.405155 3.676775 6.317878 3.492661 5.225154 4.946499 4.824989 5.903706 5.074767 2.164872 3.443801 1.091113 3.931512 2.169979 3.436381 6.076138 3.058301 4.663632 6.137223 6.070808 6.926349 7.117689 2.665300 3.709452 6.284585 4.766236 5.607988 4.977381 5.665699 5.088363 6.870775 5.688787 4.891220 6.095158 4.450095 3.675654 0.000000 2.375285 3.951087 3.985604 2.450590 5.860030 4.634105 2.637622 2.701112 8.303223 9.134883 8.352463 9.271128 6.968104 9.428522 8.209342 9.065821 7.294520 9.194907 8.268270 8.781798 3.479055 2.174773 3.933588 1.092898 3.455998 2.173048 10.143873 7.770277 9.415383 10.262729 9.465352 10.066881 10.131837 7.185422 8.611201 9.948228 8.170221 7.963118 6.513597 10.216637 9.254858 8.774124 7.826252 9.006610 9.533303 7.772291 4.703248 5.024399 0.000000 6.074507 6.162053 2.425701 3.981122 4.852345 4.612196 5.378735 2.696699 6.822356 7.814237 6.063326 7.883829 6.157426 8.786038 5.639371 7.516811 7.303369 6.924664 8.262833 7.340920 3.463333 3.920539 2.171652 3.437787 1.093120 2.175317 8.520357 5.348961 6.924520 8.592578 8.559648 9.438675 9.527357 4.800430 5.515497 8.512064 6.982684 7.976087 7.125192 7.747404 6.915340 9.177807 7.910592 7.031980 8.279302 6.635482 5.481519 2.531147 4.340298 0.000000 0.3332515 0.1038052 0.0895559 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= 297 297 297 297 297 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 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= 20910 NPrTT= 106648 LenC2= 17427 LenP2D= 53816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.23D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 297 297 297 297 297 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1217.74435621967 -1217.90763665840 -0.163280438732 -1216.06351314071 1.844123517687 -1216.29399932378 -0.230486183068 -1216.28538096140 0.008618362382 -1218.41732075814 -2.131939796741 -1218.38866845665 0.028652301493 -1218.42543430391 -0.036765847266 -1218.46475505685 -0.039320752935 -1218.46620573733 -0.001450680479 -1218.46699070079 -0.000784963466 -1218.46702620342 -0.000035502623 -1218.46702778623 -0.000001582812 -1218.46703062041 -0.000002834186 -1218.46764149549 -0.000610875075 -1218.46765185423 -0.000010358746 -1218.46764499577 0.000006858463 -1218.46765268142 -0.000007685653 -1218.46765352420 -0.000000842778 -1218.46765353662 -0.000000012417 -1218.46765353744 -0.000000000819 -1218.46765353770 -0.000000000260 -1218.46765353773 -0.000000000030 -1218.46765353773 -0.000000000005 -1218.46765354 24 1.214084317370e+03 -7.657150796213e+03 2.816694546019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 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. -3.65720930e+00 9.75727765e-02 -3.83793908e-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 8 8 8 8 7 7 7 7 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 0.087374132 0.045658727 0.010281698 -0.082983867 0.045254148 -0.004049844 -0.001796860 -0.098175680 -0.006467139 0.079160148 0.057218485 0.010352206 0.009235490 -0.014891000 -0.001536564 -0.015474774 0.010750360 -0.001061013 -0.003585254 -0.068988858 -0.004838749 -0.060494008 0.034935748 -0.002853701 0.000952119 -0.000477108 -0.002837582 -0.009008171 -0.000641678 -0.003200615 0.007445143 -0.001460531 -0.004224720 -0.005508105 0.005131808 0.002508439 -0.009463987 0.001081757 0.002810870 -0.009578206 0.002123220 -0.001447881 0.006248360 -0.006761507 0.001654598 -0.003693432 0.001343821 0.006687469 0.007940606 0.006668004 0.010643128 0.001697315 -0.003881765 0.006694411 -0.001398369 0.009687352 -0.007969482 0.002143060 -0.003255454 -0.004208978 0.000104130 0.008919370 0.000584521 0.005886757 -0.025407278 -0.001181512 -0.024191944 0.009012831 -0.001412252 0.010811231 0.015724746 0.001912557 0.023419591 -0.011798138 0.001112694 -0.019884566 -0.004140444 -0.001944742 0.004551186 0.001840091 0.001662396 -0.001130859 0.000969093 0.001980731 -0.002847608 0.000947141 0.000005903 0.000059144 -0.001581434 -0.001059529 -0.000795158 -0.002085551 0.000438613 0.000764763 0.001096522 0.000531582 0.000597564 -0.000632993 -0.000384679 -0.002334918 0.000954716 -0.000639902 -0.000615316 -0.001444360 -0.000567553 -0.001033845 0.000502884 0.000375772 0.001775028 0.000197604 -0.000274560 0.001488597 -0.000326054 -0.003797113 -0.001881678 -0.000454324 -0.000901491 -0.002348851 0.000426127 -0.001468880 0.000602257 -0.000394423 0.000880257 -0.000061027 -0.000453813 0.000487893 0.000113216 -0.000614125 0.001221459 0.000407666 -0.004685620 -0.000800125 -0.003660089 0.002987622 -0.004435317 0.005673318 0.001675819 0.000633378 0.010663994 -0.015356363 0.000377263 0.001665089 0.003960719 0.000375778 -0.006414056 -0.004281902 -0.000816883 -0.000594957 0.003121688 0.000167188 0.098175680 0.018807467 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1218.49847111266 -1218.49850286880 -0.000031756146 -1218.49850223046 0.000000638348 -1218.49850290432 -0.000000673866 -1218.49850302576 -0.000000121437 -1218.49850305116 -0.000000025397 -1218.49850305601 -0.000000004854 -1218.49850305742 -0.000000001411 -1218.49850305747 -0.000000000052 -1218.49850305757 -0.000000000095 -1218.49850306 10 1.212764823743e+03 -7.601023885438e+03 2.789562730341e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306938 IEndB= 306938 NGot= 939524096 MDV= 939328971 LenX= 939328971 LenY= 939233666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812497 -18.811417 -18.798076 -18.797750 -14.223514 -14.210093 -14.087427 -14.056656 -10.008814 -9.997148 -9.983246 -9.971357 -9.958817 -9.953781 -9.943880 -9.934555 -9.930066 -9.921669 -9.919373 -9.909270 -9.908101 -9.900851 -9.898168 -9.895989 -9.894189 -9.892800 -1.118005 -1.106718 -0.969838 -0.957745 -0.951368 -0.854071 -0.818843 -0.782334 -0.767759 -0.747455 -0.733653 -0.709945 -0.683035 -0.676590 -0.671832 -0.644433 -0.639843 -0.609428 -0.588323 -0.567585 -0.560416 -0.551472 -0.545214 -0.520173 -0.508762 -0.504150 -0.492414 -0.481514 -0.478307 -0.473748 -0.467664 -0.464827 -0.447661 -0.443972 -0.426168 -0.423570 -0.420820 -0.413421 -0.411034 -0.405270 -0.399862 -0.396674 -0.389105 -0.384516 -0.373978 -0.360437 -0.359660 -0.354704 -0.345141 -0.339984 -0.334374 -0.329241 -0.319398 -0.310285 -0.304677 -0.300188 -0.292462 -0.289982 -0.282260 -0.280775 -0.277160 -0.276333 -0.266026 -0.264589 -0.262828 -0.258169 -0.255421 -0.238203 -0.236990 -0.216677 -0.150540 -0.136140 -0.076539 -0.058708 -0.035745 0.032240 0.041821 0.056563 0.067451 0.068367 0.074285 0.078283 0.081143 0.086571 0.089276 0.093085 0.096833 0.103355 0.114470 0.117126 0.123333 0.126862 0.130573 0.134568 0.139655 0.141510 0.144970 0.146671 0.149649 0.153056 0.154464 0.159334 0.163456 0.164177 0.170169 0.177644 0.180901 0.184378 0.190321 0.192614 0.193799 0.197282 0.202334 0.205912 0.210181 0.215462 0.221121 0.226282 0.229138 0.234952 0.236542 0.244122 0.249913 0.252728 0.259944 0.263860 0.270512 0.278035 0.289088 0.294417 0.297741 0.302827 0.305379 0.307835 0.309876 0.318474 0.322380 0.323004 0.333696 0.337204 0.348217 0.351967 0.359937 0.362933 0.365834 0.370461 0.374823 0.376054 0.380060 0.386257 0.387256 0.395591 0.407222 0.411776 0.424074 0.433003 0.437986 0.438689 0.448963 0.456718 0.464980 0.467017 0.470235 0.473104 0.489043 0.493027 0.505696 0.508970 0.512124 0.525084 0.527659 0.533217 0.539651 0.545932 0.552348 0.563757 0.572230 0.575484 0.593245 0.601014 0.604621 0.611180 0.624623 0.639530 0.651737 0.659435 0.666351 0.671845 0.674777 0.678691 0.691331 0.695894 0.714628 0.726208 0.742694 0.779242 0.788275 0.796045 0.803709 0.813749 0.830248 0.845244 0.851057 0.868614 0.874774 0.895546 0.914840 0.928346 0.937218 0.951647 0.960330 0.978590 0.981930 0.990093 0.991472 1.015086 1.032978 1.041169 1.053094 1.058902 1.080512 1.085804 1.092072 1.104454 1.110017 1.110851 1.131552 1.137321 1.141722 1.152292 1.160660 1.171174 1.184612 1.197322 1.208493 1.237713 1.256952 1.277836 1.280482 1.291796 1.318604 1.330654 1.353121 1.368245 1.399374 1.415475 1.422912 1.435880 1.457351 1.507309 1.540860 1.558651 1.577576 1.625645 1.745873 1.780800 22.215787 22.421997 22.525939 22.529672 22.547794 22.565098 22.591808 22.615137 22.617804 22.637365 22.652325 22.658626 22.671511 22.675893 22.693321 22.698622 22.720408 22.736638 31.327451 31.355389 31.485204 31.550661 41.448384 41.451300 41.542460 41.567784 29.116879 29.116683 29.116874 29.116888 22.047078 22.046829 22.043693 22.045208 15.955383 15.953982 15.953982 15.954589 15.952888 15.954138 15.953862 15.958677 15.955888 15.958732 15.958262 15.957391 15.956976 15.957807 15.956820 15.958348 15.956333 15.957579 2.473853 2.488787 2.228220 2.566025 2.813187 1.720706 1.705936 1.607019 1.845669 1.324731 1.808374 1.386547 1.534010 1.431575 2.054721 1.865854 1.457922 1.546235 1.436974 1.597321 1.740707 1.446665 1.559503 1.807395 1.792500 1.321150 2.128542 1.637577 1.836158 2.104992 1.705971 1.082959 1.387718 1.995414 1.249186 2.166812 1.203439 1.123397 1.142686 1.307011 1.433798 1.120912 1.087010 1.126078 1.093518 1.186357 1.450556 1.215581 1.216123 1.124038 1.214332 1.239207 1.270410 1.209891 1.214207 1.247132 1.403071 1.324530 1.944210 1.591224 1.921255 1.761765 1.579786 2.247303 1.635905 2.201647 2.367997 2.141238 2.571036 1.747072 2.460645 2.413790 1.688248 1.972679 1.998466 2.838791 1.678319 1.370544 2.591723 1.793176 1.616258 1.237283 1.240077 1.218517 2.053287 1.732298 1.191567 1.345066 1.112158 1.221063 1.482636 1.303259 1.545032 1.477216 1.698495 1.999175 1.483372 1.576408 1.361439 1.673746 1.646315 1.719378 1.387941 1.533130 1.445413 1.527534 1.538390 1.266176 1.557423 1.811573 1.972125 1.448389 1.367253 1.436634 1.337568 1.633327 1.651136 1.560471 1.607598 1.464953 1.263558 1.281260 1.965695 1.419176 2.027877 1.633831 1.513662 1.696023 1.464140 1.662882 1.418299 1.503722 1.609188 1.576870 1.459285 1.846283 1.740062 1.707452 1.533842 2.050847 1.820899 1.949146 2.240066 2.078812 1.785481 2.359449 1.850631 1.902738 2.126351 2.174633 2.142774 2.372335 1.887119 2.099445 2.280982 2.597942 2.497907 2.201876 2.058731 1.962348 2.235093 1.957014 1.865130 2.239521 2.213248 2.524468 2.203754 2.350470 2.708167 2.369546 2.380400 2.017462 2.640365 2.069232 2.359448 2.058985 2.011812 3.127750 2.103367 2.359610 2.373162 2.208250 2.264125 2.079584 2.057251 2.221380 2.415362 2.374904 2.374191 2.244677 2.497193 2.280379 1.957002 2.203727 2.294202 2.024936 2.198600 2.166789 2.339997 2.310745 2.387933 2.528171 2.604247 2.779976 2.727127 2.557034 2.804175 2.990987 2.776307 2.886773 2.933246 2.912634 2.879204 2.860183 3.030604 2.982995 3.050937 2.968878 2.983546 2.969788 2.946424 2.849845 2.692622 2.720541 2.769591 2.885380 2.695763 2.695251 2.689955 2.742626 2.801149 2.731463 2.813823 2.773755 2.739339 2.960084 2.845772 2.783563 2.833427 2.814612 2.965500 2.920888 3.782908 3.347027 3.574631 2.905914 3.202002 2.978007 3.128865 3.626931 4.195274 3.959621 4.171689 4.721447 5.312537 5.345403 57.414216 57.422737 57.415000 57.416229 57.404003 57.408702 57.407564 57.398605 57.410792 57.385854 57.399466 57.384510 57.385600 57.384155 57.390340 57.389912 57.399887 57.384412 80.066078 80.066859 80.087844 80.048711 105.850829 105.851027 105.838387 105.837259 1.212764823743D+03 PT11388.900S 2018-04-20T11:59:20.000+02:00 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 O O O O N N N N 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 -0.168009 -0.248414 -0.190126 -0.186940 0.015227 -0.440321 0.043696 0.028351 0.418804 -0.103089 -0.514647 -0.531656 0.001534 -0.457110 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0.51804 0.24499 0.51350 0.30106 0.51515 0.27757 0.51410 0.26294 0.51456 0.26159 0.51308 0.24748 0.51053 0.27478 0.51234 0.25775 0.46507 0.18913 0.50728 0.19587 0.49641 0.16838 0.50522 0.20299 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 O O O O N N N N 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 -0.190062 -0.270805 -0.214014 -0.208513 -0.007815 -0.432200 0.023004 0.015113 0.370452 -0.092002 -0.495754 -0.509366 0.032662 -0.451692 -0.432542 -0.399466 -0.562151 -0.385524 -0.403526 -0.773972 0.297343 0.253225 -0.289660 -0.499752 -0.371514 0.446812 0.210130 0.222223 0.196315 0.203251 0.205230 0.213657 0.210756 0.225999 0.192409 0.198459 0.202091 0.241019 0.236972 0.185439 0.207273 0.222966 0.223845 0.239436 0.214691 0.229911 0.345801 0.296848 0.335212 0.291784 0.00000 -3.97986421e+00 1.58640494e-03 -4.17113916e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.1158 0.0040 -1.0602 10.1712 -187.5249 -168.6800 -151.7396 1.3675 -1.4934 -1.7256 -18.2101 0.6348 17.5753 1.3675 -1.4934 -1.7256 -300.4733 -8.5172 2.1189 -74.6629 82.0653 -26.2765 18.8447 10.9215 -10.3247 1.1453 -13255.1125 -3190.2436 -1362.4379 734.7712 -472.9565 197.2692 221.5500 -343.1007 228.7118 -2753.5417 -2062.5322 -714.1059 84.0251 -145.7855 61.7041 0 -1218.4985031 6.188E-9 3.033E-5 -13.5387759,0.4719912,13.0667846,1.0167083,-1.1102765,-1.2829744 C01 [X(C18H24N4O4)] -3.9798642 0.0015864 -0.4171139 @ -0.000129129 -0.000028045 -0.000020809 -0.000107190 0.000060251 -0.000000154 0.000015060 0.000063132 0.000012020 -0.000051734 -0.000055674 -0.000005585 -0.000014553 0.000038997 0.000003285 0.000048279 -0.000028298 0.000017284 0.000225442 -0.000051318 0.000000339 0.000052249 -0.000016917 -0.000018923 0.000015420 0.000020192 -0.000005673 0.000021546 0.000002488 0.000037000 -0.000004251 -0.000002519 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-0.000006437 -0.000000017 -0.000005195 0.000006070 -0.000012580 0.000024865 0.000016929 0.000007973 0.000002721 0.000003499 0.000010319 -0.000002477 0.000004613 -0.000000039 -0.000011040 -0.000005554 0.000004475 0.000000256 0.000014053 -0.000000133 0.000010813 -0.000017908 0.000013242 -0.000026993 -0.000015364 -0.000001635 -0.000002928 0.000039798 -0.000016719 -0.000002677 -0.000008123 -0.000001809 -0.000001059 -0.000009547 -0.000007274 -0.000002472 0.000006175 0.000000117 336.21699999999976 AuxInfo=1/0/N:20,18,15,16,19,14,17,25,23,11,12,24,10,26,21,22,13,9,6,5,8,7,3,4,1,2/E:(3,4)(10,11)(23,24)(25,26)/CRV:8.3,9.3,12.3,14.3,15.3,16.3,17.3,20.2,23.1,24.1,25.1,26.1/rA:50O1O1O1O1N2NNNCCCCC3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s9;s5s9;s10;s11;s12;s13;s15s16;s14s17;s10;s6;s7s21;s21;s22;s23;s8s24s25;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s6;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000299088 EM64L-G09RevD.01 20-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H24N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.21699999999976 0 1 AuxInfo=1/0/N:20,18,15,16,19,14,17,25,23,11,12,24,10,26,21,22,13,9,6,5,8,7,3,4,1,2/E:(3,4)(10,11)(23,24)(25,26)/CRV:8.3,9.3,12.3,14.3,15.3,16.3,17.3,20.2,23.1,24.1,25.1,26.1/rA:50O1O1O1O1N2NNNCCCCC3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s9;s5s9;s10;s11;s12;s13;s15s16;s14s17;s10;s6;s7s21;s21;s22;s23;s8s24s25;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s6;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24380.inp" -scrdir="/scratch/" chk=000299088-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 000299088 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 16 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000296 0.000084 0.089262 0.023956 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.268249e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2380.1978284806 308 720 308 96 96 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 336.21699999999976 AuxInfo=1/0/N:20,18,15,16,19,14,17,25,23,11,12,24,10,26,21,22,13,9,6,5,8,7,3,4,1,2/E:(3,4)(10,11)(23,24)(25,26)/CRV:8.3,9.3,12.3,14.3,15.3,16.3,17.3,20.2,23.1,24.1,25.1,26.1/rA:50O1O1O1O1N2NNNCCCCC3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s9;s5s9;s10;s11;s12;s13;s15s16;s14s17;s10;s6;s7s21;s21;s22;s23;s8s24s25;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s6;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277826 0.000000 6.275560 7.176227 0.000000 4.799333 6.317696 2.286208 0.000000 5.629205 3.909151 6.965383 7.377435 0.000000 4.232450 2.603618 6.384411 6.408248 1.397363 0.000000 1.287450 1.318188 6.061966 5.031470 4.344383 2.947104 0.000000 5.023959 6.105935 1.295256 1.293046 6.487355 5.686677 4.920101 0.000000 7.896526 5.905944 9.124192 9.764776 2.445184 3.739110 6.614156 8.800471 0.000000 8.576381 6.520313 10.079896 10.664180 3.493807 4.623494 7.327425 9.734215 1.592263 0.000000 8.387464 6.657234 8.466616 9.451466 2.775916 4.167284 7.107761 8.357466 1.559854 2.575563 0.000000 8.727531 6.668457 10.169949 10.784541 3.563966 4.735218 7.472981 9.841124 1.571575 2.570959 2.531013 0.000000 6.390641 4.369661 8.286635 8.634087 1.321647 2.335779 5.115633 7.785776 1.537428 2.509764 2.588193 2.556833 0.000000 8.478837 6.286228 10.927240 11.222069 4.126850 4.948548 7.300723 10.420874 2.600741 1.554262 3.963006 3.091114 2.928307 0.000000 8.454869 6.907744 8.015096 9.123117 3.155821 4.405495 7.213286 7.995662 2.624687 3.988066 1.548351 2.965660 3.286999 5.215184 0.000000 8.707461 6.833639 9.745067 10.431476 3.803770 4.871265 7.489867 9.474679 2.609052 3.975664 2.968238 1.545263 3.201847 4.565390 2.534233 0.000000 6.212332 3.973947 9.244513 9.257483 2.539803 2.887144 5.030758 8.573385 2.600094 3.004075 3.980037 3.122183 1.524225 2.562386 4.696138 3.928587 0.000000 9.228570 7.556998 9.221354 10.227134 4.095221 5.280044 8.002429 9.153905 3.066949 4.449206 2.569439 2.542633 3.868356 5.441817 1.544294 1.544070 4.984032 0.000000 7.100666 4.887802 10.217855 10.236679 3.590311 4.005778 5.981988 9.561896 3.054798 2.575739 4.479333 3.704026 2.529869 1.544518 5.563861 4.912783 1.559134 5.909347 0.000000 8.412498 6.557567 9.531521 10.167558 3.661905 4.651243 7.205548 9.233024 2.620626 1.549653 3.005223 3.966439 3.128180 2.556147 4.528581 5.202482 3.761696 5.394976 3.165504 0.000000 3.703793 2.861967 5.041370 5.061509 2.394530 1.372983 2.545763 4.313710 4.838513 5.761922 4.915099 5.873677 3.586833 6.235950 4.927707 5.812496 4.259841 5.958586 5.322004 5.576826 0.000000 2.375865 2.389127 4.792372 4.180837 3.736339 2.463278 1.460048 3.769435 6.165979 7.007821 6.350998 7.138164 4.799000 7.291843 6.336279 7.047769 5.154101 7.291144 6.176648 6.779592 1.447865 0.000000 4.840520 4.292835 4.164637 4.809125 2.801064 2.444012 3.826317 3.774783 5.030161 6.033065 4.647953 6.118358 4.122609 6.820566 4.466279 5.923060 5.161563 5.690535 6.172503 5.725091 1.436274 2.465044 0.000000 2.733237 3.643519 3.633145 2.769028 4.885174 3.748852 2.444947 2.476459 7.328035 8.200782 7.298648 8.327802 6.055397 8.602095 7.148542 8.123013 6.534866 8.181735 7.538473 7.853730 2.490904 1.412261 2.840692 0.000000 5.017167 5.082211 2.774501 3.663901 4.191626 3.714957 4.286874 2.502276 6.381318 7.364742 5.858807 7.451975 5.513163 8.185056 5.542733 7.150437 6.519009 6.778054 7.513512 6.944727 2.464193 2.827966 1.390564 2.462277 0.000000 4.131901 4.809749 2.369007 2.375875 5.051187 4.214554 3.733351 1.472162 7.406813 8.342767 7.080005 8.451419 6.336870 8.980058 6.802627 8.156166 7.101241 7.949330 8.106184 7.913592 2.841575 2.423637 2.434103 1.398704 1.425309 0.000000 9.655148 7.598972 10.852460 11.579769 4.406365 5.627833 8.396607 10.595718 2.174027 1.110576 2.797035 2.676160 3.445500 2.168687 4.158597 4.093032 3.968473 4.425684 3.508831 2.162389 6.726730 8.022790 6.866790 9.180859 8.170191 9.233858 0.000000 7.967418 6.392119 7.736427 8.764526 2.575449 3.858692 6.712117 7.655566 2.194666 2.878288 1.103841 3.497794 2.768073 4.286554 2.172367 3.955966 4.211829 3.509889 4.622842 2.717728 4.423140 5.850919 4.025888 6.707815 5.175703 6.415046 3.284428 0.000000 9.460153 7.693710 9.344714 10.442620 3.848216 5.239288 8.179450 9.317071 2.161901 2.654870 1.111086 2.814928 3.499438 4.138713 2.176029 3.408125 4.743212 2.866260 4.984990 3.090713 5.992713 7.428918 5.663951 8.355801 6.817376 8.082275 2.427152 1.781980 0.000000 9.780513 7.716414 10.941548 11.690642 4.466592 5.718348 8.516060 10.696380 2.172489 2.686041 2.779275 1.110078 3.483388 3.332945 3.319812 2.171553 4.049316 2.771354 4.320356 4.091658 6.822538 8.133350 6.946949 9.292350 8.254235 9.333863 2.316520 3.804363 2.604815 0.000000 8.645379 6.481965 10.761474 11.170391 3.959928 4.922994 7.434838 10.316518 2.224927 2.850574 3.510438 1.104503 2.769756 2.767984 3.993867 2.181593 2.746022 3.498565 3.247671 4.338391 6.178952 7.316409 6.652165 8.594785 8.015976 8.887190 3.061479 4.370423 3.820295 1.771577 0.000000 9.035453 6.787177 11.608806 11.900275 4.670500 5.519666 7.863391 11.099378 2.890050 2.197010 4.316058 2.771758 3.368995 1.106900 5.383080 4.231585 2.869517 5.289467 2.176794 3.507592 6.851881 7.907415 7.453727 9.246200 8.839772 9.644266 2.440745 4.871771 4.415736 2.912243 2.171846 0.000000 9.142934 6.991912 11.639790 11.921754 5.033271 5.795897 8.009413 11.137953 3.553985 2.182153 4.752254 4.085734 3.925518 1.107235 6.117510 5.599833 3.517670 6.399358 2.180260 2.716068 7.037466 8.043552 7.612025 9.332875 8.942667 9.718847 2.530961 4.963069 4.768487 4.136715 3.773229 1.771653 0.000000 7.493720 6.081934 7.117141 8.119540 2.568315 3.618438 6.282309 7.025114 2.943996 4.419065 2.178763 3.418282 3.053442 5.498483 1.106011 2.829198 4.457691 2.174541 5.538565 4.859285 3.995332 5.361421 3.539246 6.136544 4.613747 5.815636 4.824952 2.463296 3.084777 4.043781 4.290148 5.732176 6.459280 0.000000 9.117740 7.733450 7.887297 9.244710 3.981851 5.176893 7.906102 8.046646 3.556396 4.734847 2.176016 3.951314 4.274469 6.091865 1.107820 3.498127 5.732930 2.188361 6.520461 5.058469 5.486149 6.885824 4.753266 7.531400 5.634933 6.986613 4.779284 2.505091 2.459801 4.108356 5.019851 6.309541 6.910835 1.779296 0.000000 9.489430 7.597707 10.694986 11.344513 4.848932 5.833124 8.310549 10.417216 3.554553 4.744817 3.983255 2.178331 4.162773 5.145097 3.501944 1.107368 4.637888 2.192497 5.563371 6.093354 6.791399 7.959884 6.949623 9.042634 8.149233 9.115120 4.718410 5.014570 4.252863 2.507143 2.473311 4.591885 6.141049 3.835997 4.350136 0.000000 7.759700 5.954082 9.092271 9.614795 3.320205 4.156269 6.578966 8.728190 2.882540 4.361861 3.357221 2.189018 2.902212 4.805497 2.810027 1.109553 3.540054 2.180957 4.796362 5.477076 5.059439 6.192994 5.304412 7.273665 6.515054 7.400353 4.727839 4.155387 4.066677 3.095397 2.540093 4.564253 5.898877 2.653375 3.833269 1.779096 0.000000 6.803933 4.568976 9.929240 9.940670 3.239664 3.640859 5.665730 9.264673 2.872058 3.429467 4.316932 2.789408 2.153653 2.854937 4.832793 3.469109 1.106796 4.769335 2.182997 4.506595 4.985545 5.850684 5.860598 7.225655 7.212151 7.800009 4.193485 4.788296 5.004938 3.738313 2.122794 2.719091 3.865359 4.659163 5.926101 3.960432 3.083024 0.000000 5.220939 2.951214 8.857825 8.622873 2.746038 2.518572 4.100268 8.062703 3.565026 4.004227 4.795597 4.126638 2.209488 3.511070 5.376322 4.713153 1.103999 5.743231 2.188245 4.520914 3.817430 4.449206 4.953766 5.859473 6.230012 6.602880 5.019846 4.878016 5.659804 5.107888 3.737375 3.864387 4.343134 4.935654 6.390351 5.410140 4.112538 1.765953 0.000000 10.252977 8.521537 10.087309 11.199423 4.937844 6.208516 9.008969 10.089726 3.461741 4.568827 2.870333 2.805441 4.572849 5.626573 2.185175 2.175650 5.644180 1.110265 6.353896 5.544736 6.924916 8.293893 6.602883 9.185827 7.677614 8.905968 4.270614 3.869897 2.721966 2.573791 3.785358 5.400652 6.478231 3.091053 2.494099 2.503223 3.091988 5.403550 6.513892 0.000000 9.419469 7.911608 9.100049 10.149146 4.695483 5.725086 8.250860 9.085483 4.075501 5.521585 3.525638 3.508798 4.654871 6.464794 2.189691 2.193302 5.739687 1.106854 6.813394 6.426390 6.238619 7.491215 5.885597 8.268568 6.833490 7.971042 5.531961 4.340664 3.873153 3.788055 4.348093 6.278875 7.453600 2.482871 2.547624 2.540031 2.511176 5.463379 6.378877 1.781088 0.000000 7.343166 5.121563 11.035229 10.877691 4.527630 4.750031 6.330443 10.296041 4.036164 3.531143 5.519989 4.412468 3.478122 2.189964 6.537894 5.584249 2.185428 6.735945 1.105979 4.166294 6.064398 6.751212 7.049135 8.140673 8.367902 8.842293 4.334122 5.718590 5.993786 5.002370 3.722511 2.470799 2.547421 6.489204 7.531661 6.085178 5.424279 2.467298 2.518186 7.171779 7.602627 0.000000 6.726433 4.648938 9.776845 9.756947 3.596649 3.849785 5.644508 9.110002 3.510049 2.889311 4.711878 4.492142 2.849861 2.189381 5.891461 5.667684 2.187076 6.485981 1.106564 2.895173 5.035387 5.816075 5.880916 7.121532 7.153703 7.690032 3.900880 4.593170 5.245603 5.085537 4.213354 3.092375 2.484009 5.800104 6.757484 6.431685 5.507865 3.088266 2.482077 6.954801 7.391606 1.775890 0.000000 8.916697 7.200218 9.279966 10.152459 3.960483 5.057594 7.701724 9.130578 2.940838 2.210398 2.726695 4.286835 3.668764 3.518499 4.220096 5.359648 4.598061 5.233491 4.207097 1.103102 5.800925 7.081435 5.671907 8.025226 6.796345 7.891129 2.458848 2.270584 2.609177 4.276755 4.884783 4.350590 3.690016 4.665747 4.522301 6.284277 5.724778 5.303234 5.356093 5.284910 6.236183 5.236583 3.948669 0.000000 9.044486 7.184098 10.398728 10.964188 4.664202 5.531261 7.889465 10.075993 3.573000 2.190177 4.050961 4.756612 4.053778 2.711242 5.590988 6.111283 4.395434 6.378257 3.429615 1.105887 6.467373 7.576180 6.687096 8.656549 7.871417 8.775302 2.557336 3.786371 3.976997 4.757761 4.981050 3.687055 2.402385 5.960083 6.091430 6.923270 6.428520 5.122165 5.118010 6.435950 7.436872 4.253165 3.051439 1.780666 0.000000 7.397901 5.632040 8.716790 9.212660 3.073264 3.832858 6.218831 8.336016 2.858393 2.217967 3.280545 4.346916 2.799025 2.927042 4.664421 5.436993 3.406163 5.674180 2.962561 1.105373 4.692550 5.811039 4.947534 6.878087 6.146645 7.009506 3.100669 2.761915 3.685707 4.719012 4.657671 3.960444 3.196058 4.742466 5.235456 6.403122 5.491220 4.340439 3.939725 6.018689 6.623442 3.985478 2.411699 1.780336 1.786234 0.000000 3.764701 1.768328 7.043472 6.756538 2.169007 1.038999 2.510523 6.204664 4.170629 4.898830 4.892864 5.027353 2.642929 4.894093 5.213052 5.258950 2.597140 5.913130 3.700141 5.020769 2.044565 2.592030 3.352356 3.997454 4.507319 4.752858 5.952692 4.678464 5.928183 6.052827 4.985768 5.419372 5.708761 4.472274 6.070203 6.120812 4.483816 3.326349 1.868836 6.835797 6.373292 4.240745 3.567585 5.606986 5.778772 4.181089 0.000000 5.805821 4.947874 4.841124 5.787745 2.416601 2.648419 4.702187 4.669196 4.298559 5.346154 3.689105 5.405155 3.676776 6.317878 3.492660 5.225154 4.946499 4.824988 5.903705 5.074768 2.164873 3.443802 1.091114 3.931513 2.169979 3.436382 6.076138 3.058300 4.663632 6.137223 6.070808 6.926349 7.117689 2.665300 3.709450 6.284585 4.766236 5.607988 4.977381 5.665698 5.088363 6.870776 5.688786 4.891220 6.095158 4.450094 3.675655 0.000000 2.375285 3.951086 3.985604 2.450589 5.860030 4.634104 2.637622 2.701112 8.303223 9.134883 8.352462 9.271128 6.968104 9.428522 8.209341 9.065821 7.294519 9.194907 8.268270 8.781798 3.479055 2.174773 3.933587 1.092898 3.455997 2.173047 10.143873 7.770277 9.415383 10.262729 9.465352 10.066882 10.131838 7.185421 8.611200 9.948228 8.170220 7.963118 6.513597 10.216636 9.254858 8.774125 7.826252 9.006610 9.533303 7.772291 4.703249 5.024399 0.000000 6.074507 6.162053 2.425701 3.981122 4.852345 4.612196 5.378735 2.696699 6.822356 7.814237 6.063325 7.883830 6.157426 8.786038 5.639371 7.516811 7.303369 6.924663 8.262832 7.340920 3.463334 3.920540 2.171652 3.437787 1.093120 2.175318 8.520357 5.348961 6.924520 8.592579 8.559648 9.438675 9.527357 4.800431 5.515497 8.512064 6.982684 7.976087 7.125192 7.747404 6.915341 9.177807 7.910591 7.031980 8.279302 6.635482 5.481519 2.531147 4.340297 0.000000 C18H24N4O4 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 0 336.21699999999976 AuxInfo=1/0/N:20,18,15,16,19,14,17,25,23,11,12,24,10,26,21,22,13,9,6,5,8,7,3,4,1,2/E:(3,4)(10,11)(23,24)(25,26)/CRV:8.3,9.3,12.3,14.3,15.3,16.3,17.3,20.2,23.1,24.1,25.1,26.1/rA:50O1O1O1O1N2NNNCCCCC3CCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s2;s3s4;;s9;s9;s9;s5s9;s10;s11;s12;s13;s15s16;s14s17;s10;s6;s7s21;s21;s22;s23;s8s24s25;s10;s11;s11;s12;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s6;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3332515 0.1038052 0.0895559 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= 20910 NPrTT= 106648 LenC2= 17427 LenP2D= 53816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 3.23D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 297 297 297 297 297 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1217.74716923280 -1217.91871203582 -0.171542803012 -1216.11078645189 1.807925583926 -1216.18427569684 -0.073489244946 -1216.53348775090 -0.349212054065 -1218.44832428990 -1.914836538995 -1218.38954011700 0.058784172892 -1218.46500793907 -0.075467822063 -1218.49342977210 -0.028421833035 -1218.49708602928 -0.003656257177 -1218.49832094287 -0.001234913596 -1218.49836583712 -0.000044894242 -1218.49837050303 -0.000004665911 -1218.49839868237 -0.000028179348 -1218.49840316161 -0.000004479232 -1218.49838102554 0.000022136072 -1218.49840721577 -0.000026190238 -1218.49841082967 -0.000003613900 -1218.49841089616 -0.000000066485 -1218.49841090904 -0.000000012877 -1218.49841090962 -0.000000000583 -1218.49841090981 -0.000000000195 -1218.49841090993 -0.000000000116 -1218.49841091 23 1.212765280459e+03 -7.601024514002e+03 2.789562994153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307450 IEndB= 307450 NGot= 939524096 MDV= 939328459 LenX= 939328459 LenY= 939233154 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= 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= 939523284 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= 710000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 1.71D+03 3.27D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.28D+03 9.90D+00. 150 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 2.79D+00 1.42D-01. 150 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.92D-03 4.33D-03. 89 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 4.43D-07 5.37D-05. 20 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 5.17D-11 1.16D-06. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 2.19D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 711 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 424.153 21.173 265.653 -2.481 -21.983 163.470 892.999 29.981 608.411 -6.533 -106.102 278.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9583.600S 2018-04-20T12:39:31.000+02:00 -18.81248 -18.81141 -18.79807 -18.79775 -14.22351 -14.21009 -14.08742 -14.05664 -10.00881 -9.99714 -9.98324 -9.97135 -9.95881 -9.95378 -9.94388 -9.93455 -9.93005 -9.92167 -9.91936 -9.90926 -9.90811 -9.90086 -9.89817 -9.89599 -9.89419 -9.89280 -1.11800 -1.10671 -0.96983 -0.95774 -0.95137 -0.85407 -0.81884 -0.78233 -0.76776 -0.74745 -0.73365 -0.70995 -0.68304 -0.67660 -0.67183 -0.64443 -0.63985 -0.60943 -0.58832 -0.56759 -0.56041 -0.55147 -0.54522 -0.52017 -0.50876 -0.50415 -0.49241 -0.48151 -0.47830 -0.47375 -0.46766 -0.46482 -0.44766 -0.44397 -0.42617 -0.42357 -0.42082 -0.41342 -0.41103 -0.40527 -0.39986 -0.39668 -0.38911 -0.38452 -0.37398 -0.36044 -0.35966 -0.35470 -0.34514 -0.33999 -0.33438 -0.32924 -0.31940 -0.31029 -0.30468 -0.30019 -0.29246 -0.28998 -0.28225 -0.28077 -0.27715 -0.27633 -0.26603 -0.26459 -0.26283 -0.25817 -0.25542 -0.23820 -0.23699 -0.21667 -0.15054 -0.13614 -0.07653 -0.05870 -0.03574 0.03224 0.04182 0.05656 0.06745 0.06837 0.07428 0.07828 0.08113 0.08657 0.08928 0.09309 0.09683 0.10336 0.11445 0.11712 0.12334 0.12686 0.13058 0.13457 0.13965 0.14152 0.14498 0.14667 0.14965 0.15306 0.15447 0.15934 0.16346 0.16418 0.17017 0.17765 0.18090 0.18437 0.19033 0.19262 0.19380 0.19730 0.20233 0.20591 0.21018 0.21546 0.22117 0.22625 0.22914 0.23494 0.23651 0.24411 0.24993 0.25272 0.25995 0.26386 0.27053 0.27804 0.28911 0.29441 0.29775 0.30282 0.30541 0.30783 0.30986 0.31846 0.32240 0.32301 0.33366 0.33721 0.34825 0.35196 0.35993 0.36291 0.36584 0.37047 0.37483 0.37606 0.38005 0.38627 0.38725 0.39560 0.40723 0.41178 0.42407 0.43299 0.43800 0.43870 0.44897 0.45673 0.46498 0.46702 0.47025 0.47308 0.48904 0.49304 0.50569 0.50897 0.51212 0.52509 0.52766 0.53322 0.53965 0.54593 0.55236 0.56374 0.57226 0.57549 0.59326 0.60102 0.60463 0.61122 0.62463 0.63948 0.65173 0.65945 0.66637 0.67186 0.67477 0.67872 0.69135 0.69595 0.71463 0.72620 0.74268 0.77924 0.78828 0.79604 0.80371 0.81377 0.83027 0.84525 0.85107 0.86863 0.87478 0.89557 0.91486 0.92835 0.93722 0.95165 0.96032 0.97858 0.98190 0.99009 0.99149 1.01508 1.03297 1.04118 1.05311 1.05886 1.08050 1.08581 1.09209 1.10446 1.11003 1.11091 1.13156 1.13732 1.14172 1.15229 1.16067 1.17118 1.18461 1.19731 1.20850 1.23772 1.25696 1.27785 1.28047 1.29179 1.31860 1.33064 1.35312 1.36824 1.39937 1.41546 1.42291 1.43587 1.45734 1.50730 1.54086 1.55863 1.57757 1.62566 1.74588 1.78081 22.21579 22.42200 22.52594 22.52967 22.54780 22.56510 22.59181 22.61514 22.61780 22.63737 22.65232 22.65863 22.67151 22.67589 22.69332 22.69862 22.72041 22.73664 31.32746 31.35540 31.48521 31.55068 41.44839 41.45130 41.54247 41.56779 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 O O O O N N N N 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 -0.190068 -0.270807 -0.214019 -0.208519 -0.007690 -0.432290 0.022985 0.015084 0.370994 -0.092570 -0.495892 -0.509892 0.032728 -0.451333 -0.432612 -0.399337 -0.562237 -0.385423 -0.403740 -0.773923 0.297600 0.253457 -0.289903 -0.500026 -0.371546 0.446962 0.210228 0.222277 0.196302 0.203325 0.205279 0.213603 0.210709 0.225998 0.192442 0.198444 0.202058 0.241033 0.237006 0.185408 0.207263 0.222976 0.223881 0.239437 0.214710 0.229949 0.345809 0.296824 0.335263 0.291795 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N N N C C C C C C C C C C C C C C C C C C -0.190068 -0.270807 -0.214019 -0.208519 -0.007690 -0.086481 0.022985 0.015084 0.370994 0.117658 -0.077313 -0.101288 0.032728 -0.027021 -0.014172 0.001165 -0.084198 0.007247 0.043118 -0.089826 0.297600 0.253457 0.006920 -0.164764 -0.079752 0.446962 0.00000 3.99342760e+00 -2.02690443e-01 1.65910094e-01 4.24152647e+02 2.11725162e+01 2.65653309e+02 -2.48067984e+00 -2.19834745e+01 1.63470203e+02 -9.9135 -2.1302 -0.0008 -0.0004 0.0003 3.5549 14.0504 25.2506 48.3622 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 13.5421 25.2264 48.3598 53.8603 63.2963 75.8277 92.4344 109.0352 137.8965 144.6224 151.3257 163.1708 167.8344 191.1714 221.2782 227.6398 260.2160 289.7134 297.5640 308.1453 318.5263 336.4244 362.9017 364.7641 379.3328 398.1095 410.6331 425.2059 437.5053 446.2138 469.8042 495.4909 506.5190 513.5687 521.3063 527.4030 574.5049 605.9197 632.0156 651.5423 666.4958 677.8438 705.4113 709.0605 724.2911 752.6748 778.7176 799.1998 802.9270 818.8812 836.8737 847.9635 852.8506 859.5597 874.0833 883.1857 895.4555 909.5087 924.6382 930.4579 957.9800 963.7427 977.6166 1008.9357 1010.3058 1023.6319 1029.3287 1049.5851 1052.8735 1065.4449 1067.8336 1091.5291 1100.2292 1104.3813 1121.1971 1126.9019 1134.8366 1147.2154 1157.0633 1166.8138 1180.5724 1199.7492 1211.4172 1229.4541 1231.1606 1254.7760 1260.9719 1273.8502 1275.7590 1298.5736 1306.2850 1306.5401 1317.5805 1327.5026 1337.5190 1338.7520 1340.2988 1343.8509 1350.6231 1355.4095 1359.4408 1364.7709 1387.1965 1396.5292 1449.1265 1453.0524 1457.1666 1459.8384 1467.4105 1469.2600 1474.0728 1475.5771 1478.8607 1483.9649 1495.4721 1499.6210 1512.9579 1567.6793 1578.5888 1624.0180 2957.9092 2962.8169 2963.3796 2967.0522 2971.7067 2983.4542 2986.6715 2989.1451 2996.4442 2999.9845 3028.1346 3031.3026 3035.6614 3046.8367 3047.6334 3050.6511 3057.4239 3062.1124 3071.1020 3086.8182 3179.2866 3188.9513 3201.3609 3241.9872 5.7330 4.5483 6.2028 7.1588 8.2008 10.3333 3.4998 3.0542 3.3945 4.1213 5.2441 5.2933 4.5933 1.9385 2.5189 2.1848 2.2082 2.3532 6.5811 5.1725 2.8966 2.9224 7.7483 4.2764 2.4011 4.5539 3.4871 3.2512 2.4189 3.4165 2.6345 3.9303 4.3130 3.4752 4.0304 1.8982 3.1579 5.1369 6.5212 7.7979 7.0357 2.6147 7.8556 4.2345 4.8521 12.4906 1.4959 2.3969 2.6008 1.2674 2.3176 2.5401 2.0596 1.4192 2.1358 2.9991 2.8345 2.5572 1.6128 1.9606 1.7436 1.4059 1.8497 1.3295 2.6047 2.2104 2.8419 1.9088 1.9411 1.7972 1.9015 1.4205 3.5794 1.7770 1.3160 2.0276 1.3807 2.1875 2.2589 6.8544 1.5965 1.7920 4.0287 1.6764 1.9724 1.3152 1.2738 1.3905 1.2447 1.9102 1.5354 1.4238 1.5490 1.5360 2.1280 1.5730 1.3876 1.5305 1.7734 1.8730 1.7558 2.3167 3.7140 1.2119 3.7454 1.1665 1.2741 1.0860 1.1078 1.1629 1.1636 1.2125 1.1825 1.1084 1.0542 1.3568 3.5741 6.7594 5.1480 7.4281 1.0681 1.0691 1.0751 1.0634 1.0640 1.0376 1.0625 1.0614 1.0628 1.0627 1.0957 1.1004 1.0999 1.0965 1.0967 1.0986 1.0977 1.1017 1.0987 1.0981 1.0897 1.0919 1.0959 1.0781 0.0006 0.0017 0.0085 0.0122 0.0194 0.0350 0.0176 0.0214 0.0380 0.0508 0.0708 0.0830 0.0762 0.0417 0.0727 0.0667 0.0881 0.1164 0.3433 0.2894 0.1732 0.1949 0.6012 0.3352 0.2036 0.4252 0.3464 0.3463 0.2728 0.4008 0.3426 0.5685 0.6520 0.5400 0.6453 0.3111 0.6141 1.1112 1.5347 1.9504 1.8414 0.7078 2.3031 1.2544 1.4997 4.1691 0.5345 0.9020 0.9879 0.5007 0.9563 1.0761 0.8826 0.6178 0.9614 1.3783 1.3391 1.2463 0.8124 1.0001 0.9428 0.7693 1.0416 0.7974 1.5664 1.3646 1.7740 1.2389 1.2678 1.2020 1.2774 0.9971 2.5529 1.2770 0.9747 1.5171 1.0477 1.6963 1.7818 5.4982 1.3110 1.5197 3.4834 1.4930 1.7614 1.2201 1.1933 1.3294 1.1935 1.8979 1.5436 1.4320 1.5844 1.5948 2.2429 1.6610 1.4687 1.6285 1.9060 2.0274 1.9118 2.5424 4.2108 1.3925 4.6341 1.4511 1.5939 1.3636 1.4054 1.4791 1.4897 1.5554 1.5238 1.4381 1.3891 1.7977 4.8203 9.7875 7.5584 11.5428 5.5061 5.5292 5.5624 5.5155 5.5359 5.4416 5.5843 5.5877 5.6224 5.6350 5.9194 5.9573 5.9717 5.9972 6.0014 6.0236 6.0455 6.0863 6.1052 6.1649 6.4895 6.5425 6.6172 6.6764 0.1776 0.7794 0.3579 0.1181 0.8167 0.9415 0.6398 0.1317 1.1904 1.3166 0.7225 3.0434 2.9230 0.3844 3.2552 1.2674 1.8989 0.1096 0.1615 0.4552 0.2404 0.6866 0.6731 2.9075 1.8947 2.2802 1.5463 0.1899 1.0721 2.0752 4.1924 1.5422 23.3219 12.4874 4.6940 3.1989 0.7521 0.1039 7.8582 15.4238 9.0648 4.5719 7.1835 0.2311 1.6366 9.5170 0.2865 4.9022 0.2969 70.3073 16.5475 6.5040 0.8987 17.4726 4.3495 21.0423 1.7413 5.8175 4.7669 0.8758 2.5084 23.8839 6.1249 0.4036 11.5424 18.9199 16.9781 24.1277 10.9081 4.1410 1.5047 4.1627 61.9991 2.5632 2.0733 21.2441 32.7538 16.4531 2.6812 360.5160 15.9778 25.2674 430.2444 40.6418 140.4665 11.6001 0.8815 4.5538 2.5717 78.9937 22.4654 1.8053 31.7840 62.8330 117.2429 55.0342 1.5949 6.3363 37.2732 24.3224 17.6166 25.7424 15.4412 19.8141 6.0171 2.8878 21.8635 8.7670 5.5289 23.3311 10.5469 2.4199 0.1678 6.7718 5.1669 26.6984 151.2369 50.6105 164.7622 442.3881 19.4584 12.7952 50.8915 16.3059 55.6187 21.2957 37.5446 51.3621 55.4800 8.4861 88.0373 53.3783 28.3546 4.4844 47.3310 42.5443 66.8010 57.7689 58.4363 28.7497 3.4849 20.5425 0.0171 63.7667 8 8 8 8 7 7 7 7 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 -0.01 0.05 0.19 -0.01 0.05 0.17 0.01 -0.07 -0.20 0.00 -0.04 -0.09 0.00 0.02 0.04 0.00 0.02 0.05 0.00 0.04 0.14 0.00 -0.04 -0.12 0.00 0.01 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