Gaussian 09 GINC-KIMIK2064 CBGUSER 000209332 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 306.2521999999998 0 1 AuxInfo=1/0/N:10,8,25,6,7,23,24,11,12,4,5,21,22,14,15,16,17,9,19,13,18,3,20,2,1/E:(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,23.3/rA:56ONCCCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s2;s9;s11;s12;s13;s13;s14;s15;s16s17;s1s18;s1;s20;s20;s21;s22;s23s24;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21104.inp" -scrdir="/scratch/" chk=000209332.chk nprocshared=4 mem=3GB #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 000209332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 19 20 3 9 10 4 5 26 6 27 28 7 29 30 8 31 32 8 33 34 35 36 11 37 38 39 40 41 12 42 43 13 44 45 14 15 16 46 17 47 18 48 18 49 19 50 51 21 22 23 52 24 53 25 54 25 55 56 1.4626 1.3761 1.5119 1.5035 1.4938 1.5457 1.5487 1.1202 1.5349 1.1077 1.1048 1.5322 1.1079 1.108 1.5343 1.1069 1.1062 1.5346 1.1061 1.1067 1.1072 1.1053 1.5383 1.11 1.1148 1.102 1.1026 1.0995 1.5356 1.1091 1.1076 1.5043 1.1088 1.1092 1.4044 1.4031 1.3955 1.0886 1.3961 1.0884 1.4027 1.0884 1.4015 1.0919 1.5028 1.1064 1.1048 1.3998 1.412 1.4008 1.0831 1.3898 1.0867 1.3949 1.09 1.4043 1.0901 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 19 3 3 9 2 2 2 4 4 5 3 3 3 6 6 27 3 3 3 7 7 29 4 4 4 8 8 31 5 5 5 8 8 33 6 6 6 7 7 35 2 2 2 11 11 37 2 2 2 39 39 40 9 9 9 12 12 42 11 11 11 13 13 44 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 18 18 50 1 1 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 20 9 10 10 4 5 26 5 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 8 33 34 33 34 34 7 35 36 35 36 36 11 37 38 37 38 38 39 40 41 40 41 41 12 42 43 42 43 43 13 44 45 44 45 45 14 15 15 16 46 46 17 47 47 18 48 48 18 49 49 17 19 19 18 50 51 50 51 51 21 22 22 23 52 52 24 53 53 25 54 54 25 55 55 24 56 56 117.8505 111.197 112.4387 109.6738 110.8974 107.8467 111.2364 109.15 108.5127 109.1627 110.9079 109.3702 110.8249 110.1377 109.2085 106.2884 111.1394 110.24 109.1454 110.1013 110.3619 105.7099 111.5959 109.8467 109.5751 109.7604 109.8735 106.0363 111.14 109.7359 110.0223 109.9289 109.8436 106.0433 110.9069 109.724 110.0953 109.7011 110.1275 106.175 108.6454 112.9296 109.2666 110.506 109.119 106.2985 108.826 109.5605 114.7693 106.3985 108.7962 108.1628 111.1763 109.4971 110.3412 110.3848 110.0745 105.2023 110.6703 110.0598 110.081 110.5163 110.1884 105.193 120.1879 120.4221 119.3894 120.394 119.8633 119.7427 120.3044 120.0475 119.648 119.9968 119.6314 120.3718 120.1191 120.4679 119.4089 119.7946 119.5936 120.6031 104.9755 108.4333 108.2024 111.4879 112.8559 110.5921 125.6417 112.4532 121.905 118.1823 121.9466 119.8711 118.4874 119.4808 122.0317 120.8952 119.1955 119.9093 120.6001 119.7229 119.6769 119.9301 120.2469 119.823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 20 20 20 19 19 9 9 9 10 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 2 5 5 5 26 26 26 2 2 2 4 4 4 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 2 2 2 37 37 37 38 38 38 9 9 9 42 42 42 43 43 43 11 11 44 44 45 45 12 12 15 15 12 12 14 14 13 13 46 46 13 13 47 47 14 14 48 48 15 15 49 49 16 16 16 17 17 17 1 1 22 22 1 1 21 21 20 20 52 52 20 20 53 53 21 21 54 54 22 22 55 55 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 19 19 19 20 20 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 18 50 51 21 22 4 5 26 4 5 26 11 37 38 11 37 38 39 40 41 39 40 41 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 8 33 34 8 33 34 8 33 34 7 35 36 7 35 36 7 35 36 6 35 36 6 35 36 6 35 36 12 42 43 12 42 43 12 42 43 13 44 45 13 44 45 13 44 45 14 15 14 15 14 15 16 46 16 46 17 47 17 47 18 48 18 48 18 49 18 49 17 19 17 19 16 19 16 19 1 50 51 1 50 51 23 52 23 52 24 53 24 53 25 54 25 54 25 55 25 55 24 56 24 56 23 56 23 56 178.9469 59.6822 -60.3087 -1.0019 179.1512 -173.557 66.9827 -52.6927 -50.1331 -169.5935 70.7311 -154.3582 82.6743 -35.403 80.6519 -42.3156 -160.3929 71.2238 -172.8203 -50.9316 -164.5061 -48.5502 73.3385 -175.974 -54.3082 62.5514 -57.2981 64.3677 -178.7727 61.565 -176.7692 -59.9096 178.359 -59.2771 56.4123 57.796 -179.84 -64.1506 -60.6614 61.7026 177.3919 56.7492 -65.2191 178.6735 -64.4658 173.5659 57.4584 179.1681 57.1998 -58.9076 -57.2507 -179.052 64.6376 -179.6949 58.5037 -57.8066 63.9857 -57.8157 -174.126 -55.055 66.2989 -177.1955 66.9631 -171.6831 -55.1774 -176.807 -55.4531 61.0525 55.1514 -66.2159 177.2732 176.8403 55.4729 -61.038 -66.8408 171.7919 55.281 175.2185 52.9808 -62.3561 -60.3658 177.3964 62.0595 56.1708 -66.067 178.5961 178.7049 56.2564 -59.2458 -59.5731 177.9783 62.4762 56.1255 -66.323 178.1748 84.1149 -95.5989 -153.7033 26.5829 -37.8714 142.4148 179.9929 -0.006 -0.2904 179.7107 179.6582 -0.2343 -0.0579 -179.9504 0.5131 -179.5115 -179.4881 0.4874 0.1821 179.4462 -179.925 -0.6608 -0.3864 178.5451 179.6384 -1.4301 0.0398 -178.8807 -179.2321 1.8473 148.6034 -94.1984 30.9799 -32.4739 84.7243 -150.0974 -179.7818 0.205 0.0516 -179.9615 179.8001 -0.3556 -0.0534 179.7909 -0.0054 179.9916 -179.9926 0.0044 0.0089 179.98 -179.8313 0.1399 -0.0376 179.9957 179.9655 -0.0013 0.0357 -179.9974 -179.9355 0.0314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 329 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 113193 LenC2= 15674 LenP2D= 47889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 7.39D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 329 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00114 0.00296 0.00314 0.00416 0.00467 0.00482 0.00532 0.00580 0.00758 0.01008 0.01492 0.01565 0.01715 0.01815 0.01914 0.02001 0.02016 0.02030 0.02062 0.02080 0.02084 0.02087 0.02088 0.02102 0.02104 0.02111 0.02116 0.02126 0.02130 0.02148 0.02155 0.02174 0.03572 0.03647 0.03865 0.03885 0.04146 0.04171 0.04549 0.04711 0.04746 0.04820 0.04907 0.05144 0.05345 0.05430 0.05482 0.05617 0.06025 0.06469 0.06669 0.06817 0.07208 0.07364 0.07868 0.07956 0.08126 0.08185 0.08239 0.08327 0.08383 0.08896 0.09328 0.09386 0.11621 0.12021 0.12074 0.12185 0.12828 0.12869 0.14093 0.14421 0.15624 0.15860 0.15987 0.15999 0.16000 0.16000 0.16002 0.16006 0.16056 0.16066 0.16111 0.16261 0.16311 0.17143 0.19803 0.21219 0.21288 0.22000 0.22003 0.22010 0.22050 0.22872 0.22927 0.23633 0.23742 0.24085 0.24475 0.24997 0.25291 0.25526 0.27125 0.27804 0.28043 0.28652 0.28789 0.28955 0.29060 0.29757 0.30719 0.31574 0.31864 0.32172 0.32408 0.32588 0.32662 0.32685 0.32726 0.32745 0.32806 0.32849 0.32894 0.32918 0.32936 0.32954 0.33000 0.33022 0.33048 0.33130 0.33136 0.33247 0.33335 0.33578 0.33657 0.33804 0.34391 0.34735 0.34827 0.34873 0.34986 0.35014 0.35062 0.35182 0.35287 0.36027 0.36207 0.37744 0.41029 0.41618 0.41670 0.42053 0.44718 0.45136 0.45441 0.45669 0.45906 0.46058 0.46601 0.51299 0.55254 RFO step: Lambda=-2.27935687D-08. 1 2 3 0.00186634 0.00000204 0.00000000 0.00000099 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 2.78287 2.65544 2.83597 2.81265 2.79582 2.92857 2.93534 2.12568 2.92634 2.09692 2.08922 2.92310 2.09037 2.09434 2.91969 2.09770 2.09273 2.92146 2.09248 2.09789 2.09667 2.09266 2.91820 2.11947 2.08824 2.08162 2.08586 2.11746 2.93807 2.09017 2.09227 2.87355 2.09465 2.09436 2.67974 2.68187 2.66820 2.07328 2.66621 2.07373 2.67577 2.07427 2.67572 2.06782 2.86449 2.10146 2.09662 2.67930 2.67926 2.67422 2.06727 2.66111 2.06826 2.66736 2.07121 2.67854 2.07073 2.06917 2.05179 1.97011 2.01303 1.92691 1.96556 1.92097 1.92233 1.89733 1.86679 1.88857 1.94928 1.89454 1.93301 1.91435 1.89693 1.87424 1.95781 1.93325 1.87472 1.91250 1.92058 1.86226 1.95524 1.90450 1.90942 1.90404 1.92682 1.86131 1.93770 1.91619 1.91154 1.92738 1.90622 1.86326 1.92831 1.90758 1.92542 1.90491 1.92910 1.86732 1.97003 1.93720 1.90195 1.90620 1.89224 1.85195 1.93760 1.90141 1.98183 1.86909 1.89182 1.87789 1.95745 1.90100 1.92618 1.92090 1.89981 1.85581 1.96165 1.89619 1.89930 1.91911 1.92157 1.86318 2.11505 2.10984 2.05791 2.11200 2.08381 2.08730 2.11777 2.08071 2.08469 2.10542 2.08631 2.09143 2.10008 2.10545 2.07739 2.07307 2.09083 2.11877 1.89683 1.89610 1.91990 1.93295 1.93056 1.88730 2.17398 2.00989 2.09931 2.08085 2.11745 2.08488 2.09016 2.07061 2.12241 2.11016 2.07891 2.09411 2.10402 2.08376 2.09541 2.08186 2.10067 2.10065 3.08725 0.98275 -1.07998 0.03565 -3.11123 -2.90367 1.25940 -0.82149 -0.66605 -2.78616 1.41613 -2.58928 1.54728 -0.48603 1.41215 -0.73448 -2.76779 1.09801 -3.13106 -1.03870 -2.92624 -0.87212 1.22023 -3.11261 -0.99988 1.05364 -0.97911 1.13362 -3.09604 1.05639 -3.11407 -1.06054 -3.12699 -0.98392 1.04361 0.99587 3.13894 -1.11671 -1.02561 1.11746 -3.13820 0.98297 -1.12735 3.12553 -1.11820 3.05467 1.02435 3.12069 1.01038 -1.01994 -0.99969 -3.13584 1.10678 3.12874 0.99259 -1.04798 1.08627 -1.04988 -3.09045 -0.95224 1.14411 -3.09053 1.15833 -3.02849 -0.97995 -3.08490 -0.98855 1.06000 0.95374 -1.14421 3.08987 3.08339 0.98543 -1.06366 -1.15587 3.02937 0.98027 -3.08255 1.07002 -0.96112 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0.00002 0.00001 0.00004 0.00005 0.00004 0.00003 -0.00001 0.00003 0.00001 0.00001 0.00006 0.00001 0.00002 0.00002 -0.00004 0.00008 0.00007 0.00006 0.00000 -0.00006 0.00005 0.00000 -0.00004 -0.00007 0.00005 0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00009 -0.00008 0.00014 0.00003 0.00002 -0.00001 -0.00003 0.00005 0.00003 -0.00005 0.00001 -0.00003 0.00008 0.00003 -0.00010 0.00004 -0.00002 0.00010 -0.00003 -0.00002 -0.00005 0.00001 -0.00001 0.00005 -0.00007 -0.00003 -0.00001 0.00002 0.00003 0.00013 0.00005 0.00002 -0.00009 -0.00007 -0.00005 0.00010 -0.00010 0.00001 -0.00001 -0.00007 0.00006 -0.00006 0.00012 -0.00002 -0.00005 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00001 0.00004 -0.00017 0.00014 0.00008 0.00004 0.00006 -0.00008 -0.00007 -0.00003 0.00000 0.00004 -0.00004 0.00004 -0.00003 -0.00001 0.00002 -0.00008 0.00006 -0.00002 0.00001 0.00002 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00100 0.00102 0.00099 -0.00126 -0.00111 0.00033 0.00024 0.00032 0.00047 0.00037 0.00046 -0.00045 -0.00042 -0.00041 -0.00059 -0.00056 -0.00054 -0.00023 -0.00023 -0.00025 -0.00015 -0.00016 -0.00018 -0.00013 -0.00015 -0.00011 -0.00007 -0.00009 -0.00004 -0.00009 -0.00011 -0.00006 0.00021 0.00030 0.00023 0.00010 0.00020 0.00013 0.00010 0.00020 0.00013 -0.00005 -0.00006 -0.00008 -0.00006 -0.00007 -0.00010 -0.00007 -0.00007 -0.00010 0.00005 0.00014 0.00010 0.00009 0.00018 0.00013 -0.00004 0.00006 0.00001 0.00007 0.00005 0.00001 0.00004 0.00002 -0.00002 0.00005 0.00002 -0.00002 -0.00007 -0.00007 -0.00003 -0.00006 -0.00006 -0.00001 -0.00012 -0.00011 -0.00007 -0.00132 -0.00130 -0.00133 -0.00138 -0.00136 -0.00139 -0.00133 -0.00131 -0.00134 -0.00074 -0.00072 -0.00079 -0.00081 -0.00079 -0.00086 -0.00078 -0.00076 -0.00083 -0.00152 -0.00142 -0.00145 -0.00134 -0.00145 -0.00135 0.00008 0.00006 -0.00002 -0.00004 -0.00006 -0.00006 0.00004 0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00004 0.00003 0.00006 0.00004 0.00007 -0.00001 -0.00004 -0.00008 -0.00010 0.00327 0.00333 0.00319 0.00330 0.00335 0.00322 0.00011 0.00002 -0.00005 -0.00013 -0.00010 -0.00013 0.00004 0.00001 0.00003 -0.00001 0.00011 0.00007 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00002 0.00000 0.00003 2.78277 2.65539 2.83596 2.81263 2.79571 2.92854 2.93541 2.12567 2.92638 2.09691 2.08921 2.92303 2.09036 2.09436 2.91970 2.09771 2.09273 2.92149 2.09250 2.09789 2.09669 2.09268 2.91818 2.11949 2.08823 2.08164 2.08588 2.11753 2.93803 2.09018 2.09229 2.87363 2.09465 2.09436 2.67978 2.68187 2.66820 2.07330 2.66628 2.07375 2.67582 2.07430 2.67571 2.06780 2.86459 2.10148 2.09663 2.67934 2.67931 2.67426 2.06730 2.66110 2.06829 2.66737 2.07122 2.67860 2.07074 2.06919 2.05181 1.97007 2.01311 1.92698 1.96562 1.92097 1.92226 1.89738 1.86678 1.88854 1.94922 1.89459 1.93303 1.91434 1.89693 1.87424 1.95779 1.93316 1.87465 1.91264 1.92061 1.86227 1.95523 1.90446 1.90947 1.90407 1.92677 1.86133 1.93767 1.91627 1.91157 1.92728 1.90626 1.86325 1.92841 1.90755 1.92540 1.90486 1.92910 1.86731 1.97008 1.93713 1.90192 1.90618 1.89226 1.85199 1.93773 1.90146 1.98185 1.86900 1.89176 1.87784 1.95755 1.90090 1.92619 1.92089 1.89975 1.85588 1.96159 1.89630 1.89927 1.91906 1.92158 1.86319 2.11503 2.10985 2.05792 2.11200 2.08380 2.08731 2.11778 2.08070 2.08469 2.10541 2.08630 2.09145 2.10004 2.10549 2.07740 2.07310 2.09066 2.11890 1.89691 1.89614 1.91996 1.93287 1.93048 1.88727 2.17398 2.00993 2.09926 2.08089 2.11742 2.08487 2.09018 2.07054 2.12246 2.11014 2.07892 2.09413 2.10403 2.08379 2.09537 2.08186 2.10069 2.10063 3.08824 0.98377 -1.07899 0.03439 -3.11235 -2.90334 1.25963 -0.82117 -0.66558 -2.78579 1.41659 -2.58974 1.54686 -0.48644 1.41156 -0.73503 -2.76833 1.09779 -3.13129 -1.03895 -2.92639 -0.87228 1.22005 -3.11274 -1.00004 1.05353 -0.97917 1.13353 -3.09608 1.05630 -3.11418 -1.06061 -3.12679 -0.98361 1.04384 0.99597 3.13915 -1.11659 -1.02551 1.11766 -3.13807 0.98292 -1.12740 3.12544 -1.11827 3.05460 1.02426 3.12063 1.01030 -1.02004 -0.99964 -3.13570 1.10688 3.12882 0.99276 -1.04785 1.08623 -1.04983 -3.09044 -0.95217 1.14416 -3.09052 1.15838 -3.02847 -0.97997 -3.08486 -0.98852 1.05998 0.95367 -1.14428 3.08985 3.08333 0.98538 -1.06368 -1.15598 3.02925 0.98020 -3.08387 1.06871 -0.96245 -0.92015 -3.05075 1.20127 1.09051 -1.04009 -3.07126 3.12273 0.99498 -1.02745 -1.04129 3.11415 1.09172 0.98622 -1.14153 3.11923 1.58649 -1.52448 -2.58193 0.59028 -0.53383 2.63839 -3.10890 0.04565 0.00296 -3.12568 3.10031 -0.04694 -0.01164 3.12429 0.01011 -3.12471 3.13871 0.00390 0.00733 3.12428 -3.12859 -0.01164 -0.01443 3.09307 3.12037 -0.05532 0.00582 -3.10110 -3.11152 0.06474 2.62737 -1.57418 0.51789 -0.54923 1.53240 -2.65871 3.13783 0.00001 0.00162 -3.13619 -3.13813 0.00115 -0.00144 3.13784 -0.00053 -3.14154 3.13735 -0.00366 0.00015 3.14142 -3.13906 0.00221 -0.00074 -3.14137 3.14027 -0.00036 0.00093 3.14156 -3.14033 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.008968 0.001867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.662790e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 24 25 19 20 3 9 10 4 5 26 6 27 28 7 29 30 8 31 32 8 33 34 35 36 11 37 38 39 40 41 12 42 43 13 44 45 14 15 16 46 17 47 18 48 18 49 19 50 51 21 22 23 52 24 53 25 54 25 55 56 1.4726 1.4052 1.5007 1.4884 1.4795 1.5497 1.5533 1.1249 1.5486 1.1096 1.1056 1.5468 1.1062 1.1083 1.545 1.1101 1.1074 1.546 1.1073 1.1102 1.1095 1.1074 1.5442 1.1216 1.105 1.1015 1.1038 1.1205 1.5548 1.1061 1.1072 1.5206 1.1084 1.1083 1.4181 1.4192 1.4119 1.0971 1.4109 1.0974 1.416 1.0977 1.4159 1.0942 1.5158 1.112 1.1095 1.4178 1.4178 1.4151 1.094 1.4082 1.0945 1.4115 1.096 1.4174 1.0958 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 19 3 3 9 2 2 2 4 4 5 3 3 3 6 6 27 3 3 3 7 7 29 4 4 4 8 8 31 5 5 5 8 8 33 6 6 6 7 7 35 2 2 2 11 11 37 2 2 2 39 39 40 9 9 9 12 12 42 11 11 11 13 13 44 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 18 18 50 1 1 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 20 9 10 10 4 5 26 5 26 26 6 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 8 33 34 33 34 34 7 35 36 35 36 36 11 37 38 37 38 38 39 40 41 40 41 41 12 42 43 42 43 43 13 44 45 44 45 45 14 15 15 16 46 46 17 47 47 18 48 48 18 49 49 17 19 19 18 50 51 50 51 51 21 22 22 23 52 52 24 53 53 25 54 54 25 55 55 24 56 56 117.5589 112.8792 115.338 110.4038 112.6185 110.0635 110.1412 108.7091 106.959 108.2072 111.6856 108.5494 110.7532 109.6842 108.686 107.3858 112.1743 110.767 107.4137 109.578 110.041 106.6995 112.0269 109.1197 109.4015 109.0937 110.3985 106.6455 111.0223 109.7896 109.523 110.4305 109.2184 106.7572 110.4839 109.2961 110.3186 109.1435 110.5292 106.9898 112.8743 110.9931 108.9737 109.2169 108.4171 106.1092 111.0163 108.943 113.5504 107.091 108.3934 107.5954 112.1535 108.9194 110.3619 110.0594 108.8513 106.3303 112.394 108.6436 108.8216 109.957 110.0981 106.7521 121.1835 120.8846 117.9097 121.0089 119.3936 119.5934 121.339 119.2162 119.444 120.6318 119.5369 119.8302 120.3259 120.6336 119.0257 118.7779 119.796 121.3964 108.6801 108.6387 110.002 110.7497 110.6129 108.1343 124.5598 115.158 120.2814 119.2238 121.3212 119.4547 119.7576 118.6374 121.6049 120.9035 119.1129 119.9836 120.5516 119.3905 120.0579 119.282 120.3596 120.3583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 20 20 20 19 19 9 9 9 10 10 10 3 3 3 10 10 10 3 3 3 9 9 9 2 2 2 5 5 5 26 26 26 2 2 2 4 4 4 26 26 26 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 2 2 2 37 37 37 38 38 38 9 9 9 42 42 42 43 43 43 11 11 44 44 45 45 12 12 15 15 12 12 14 14 13 13 46 46 13 13 47 47 14 14 48 48 15 15 49 49 16 16 16 17 17 17 1 1 22 22 1 1 21 21 20 20 52 52 20 20 53 53 21 21 54 54 22 22 55 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 19 19 19 20 20 3 3 3 3 3 3 9 9 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 18 50 51 21 22 4 5 26 4 5 26 11 37 38 11 37 38 39 40 41 39 40 41 6 27 28 6 27 28 6 27 28 7 29 30 7 29 30 7 29 30 8 31 32 8 31 32 8 31 32 8 33 34 8 33 34 8 33 34 7 35 36 7 35 36 7 35 36 6 35 36 6 35 36 6 35 36 12 42 43 12 42 43 12 42 43 13 44 45 13 44 45 13 44 45 14 15 14 15 14 15 16 46 16 46 17 47 17 47 18 48 18 48 18 49 18 49 17 19 17 19 16 19 16 19 1 50 51 1 50 51 23 52 23 52 24 53 24 53 25 54 25 54 25 55 25 55 24 56 24 56 23 56 23 176.8862 56.3073 -61.8786 2.0427 -178.2604 -166.3682 72.1581 -47.0682 -38.1617 -159.6354 81.1383 -148.355 88.6527 -27.8475 80.91 -42.0824 -158.5826 62.9114 -179.3965 -59.5133 -167.6611 -49.9691 69.9142 -178.3394 -57.2892 60.3692 -56.0987 64.9515 -177.3902 60.5268 -178.423 -60.7647 -179.1634 -56.3743 59.7944 57.0592 179.8483 -63.983 -58.7633 64.0258 -179.8055 56.32 -64.5922 179.0794 -64.0683 175.0195 58.6911 178.8025 57.8903 -58.438 -57.278 -179.6703 63.4137 179.2634 56.8711 -60.0449 62.2385 -60.1538 -177.0698 -54.5596 65.5528 -177.0744 66.3676 -173.52 -56.1472 -176.752 -56.6396 60.7332 54.6453 -65.5587 177.0368 176.6651 56.4611 -60.9435 -66.2262 173.5698 56.1653 -176.6172 61.3074 -55.0682 -52.6419 -174.7172 68.9072 62.5577 -59.5176 -175.8932 178.9616 57.0496 -58.8233 -59.6151 178.473 62.6001 56.5507 -65.3613 178.7659 90.9865 -87.2651 -147.851 33.8974 -30.5027 151.2458 -178.1312 2.6123 0.1708 -179.0857 177.6383 -2.6861 -0.669 179.0066 0.5796 -179.0313 179.8346 0.2237 0.4208 179.0055 -179.254 -0.6693 -0.8281 177.2168 178.7817 -3.1735 0.3344 -177.6779 -178.2729 3.7148 150.3499 -90.3842 29.4901 -31.6577 87.6081 -152.5175 179.7782 -0.0006 0.0959 -179.6829 -179.7957 0.0732 -0.0848 179.7842 -0.0321 -179.9968 179.7509 -0.2138 0.0091 179.991 -179.8559 0.126 -0.0424 -179.9858 179.9219 -0.0214 0.0541 179.9974 -179.9277 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 1.6434 -0.1916 0.3697 1.6954 -143.3637 -154.8993 -140.8947 4.8766 -8.2323 1.0378 3.0222 -8.5134 5.4912 4.8766 -8.2323 1.0378 -124.8317 9.6182 0.2478 -4.4531 -24.7228 -0.3525 -75.5305 4.4532 2.9865 15.5803 -28303.2614 -911.9861 -997.5305 115.2446 -12.3896 -160.3498 -82.2253 23.4633 -88.3247 -5256.9033 -4825.3540 -323.6956 -137.7648 -11.5634 -25.2863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:10,8,25,6,7,23,24,11,12,4,5,21,22,14,15,16,17,9,19,13,18,3,20,2,1/E:(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,23.3/rA:56ONCCCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s2;s9;s11;s12;s13;s13;s14;s15;s16s17;s1s18;s1;s20;s20;s21;s22;s23s24;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8184216 0.0444788 0.0438235 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= 279 280 280 280 280 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 113193 LenC2= 15504 LenP2D= 47290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.03D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 277 278 278 278 278 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1023.11082956264 -1023.26473434764 -0.153904785006 -1023.56567910839 -0.300944760751 -1023.56227940401 0.003399704380 -1023.58559261766 -0.023313213649 -1023.58742877136 -0.001836153693 -1023.58747821570 -0.000049444345 -1023.58749574618 -0.000017530475 -1023.58753543396 -0.000039687788 -1023.58754223639 -0.000006802431 -1023.58754038289 0.000001853509 -1023.58754288580 -0.000002502918 -1023.58754291793 -0.000000032132 -1023.58754291863 -0.000000000694 -1023.58754291874 -0.000000000114 -1023.58754291874 0.000000000007 -1023.58754292 16 1.018922010550e+03 -6.274107097402e+03 2.283844440164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 402653184 MDV= 402453043 LenX= 402453043 LenY= 402355258 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. 6.46572038e-01 -7.53724568e-02 1.45450674e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010034304 0.001571932 -0.000533991 0.006109586 0.005721806 -0.016147390 -0.011350686 -0.006592858 0.010834055 -0.001248429 -0.001747833 -0.004210761 -0.001301617 0.003160733 -0.002061749 0.005964053 -0.004932276 0.001076927 0.001487844 0.006995995 0.004852595 0.005926378 0.002213697 0.002152937 0.000906308 -0.005327587 0.014405903 -0.004779421 -0.002878344 0.015553178 0.004184535 0.001778135 -0.000318511 -0.000248968 0.005231974 -0.003786790 0.007368331 0.007555283 -0.005162400 0.003691561 0.001044291 0.003061573 -0.000465744 -0.001603280 -0.002241733 -0.001209850 -0.000288844 0.004381789 -0.006058186 -0.006464369 -0.006712536 -0.004841018 -0.000217151 0.010257599 -0.002306988 0.001344238 -0.007660850 -0.000035238 0.002723675 -0.012707566 0.001409156 -0.000555258 0.003182363 -0.001022298 -0.000670085 0.002185995 -0.004847101 -0.003268183 0.009155185 -0.007906414 0.001090613 -0.009177604 -0.010318421 -0.001603090 -0.000798449 0.000256428 0.000077367 -0.001351803 -0.001377067 0.001706844 0.001273196 0.000416802 0.000421856 -0.001300215 0.003712518 0.000520569 0.001285744 0.000871334 -0.002821752 -0.001226051 -0.000296768 0.001659270 -0.001539660 0.000692846 -0.001142471 0.000030677 0.000065881 0.000994415 0.000893048 0.000747481 -0.000183202 -0.002272257 -0.001701613 -0.000925092 0.000823127 0.001721971 0.000641112 -0.000011515 0.000513260 -0.001511008 -0.005275694 -0.003981849 -0.007032451 -0.002688504 0.000521000 -0.001355574 -0.001729387 -0.000485564 0.001013186 -0.000035318 0.004986275 0.003104950 -0.009391294 0.001833266 0.002110473 -0.001977920 -0.001420954 0.001512278 -0.001356258 -0.000146470 -0.002263281 -0.000165497 0.001420723 -0.001641526 0.001864660 0.004023656 0.003193279 0.002499874 0.002155515 -0.000214242 -0.005257365 -0.002510820 0.001295959 0.005308919 -0.001341605 0.000079727 -0.000291859 -0.000459724 -0.001704698 0.004177974 0.003116508 -0.000639038 0.005003451 0.004267271 -0.000746853 0.005751922 0.003322241 0.001401964 -0.003008280 -0.001941060 -0.001272312 0.003419507 -0.002202712 0.000555277 -0.003417877 -0.005920445 -0.001118238 0.000384884 0.016147390 0.004372383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1023.59798752516 -1023.59799923064 -0.000011705481 -1023.59799924136 -0.000000010722 -1023.59799928630 -0.000000044942 -1023.59799930032 -0.000000014012 -1023.59799930130 -0.000000000979 -1023.59799930135 -0.000000000056 -1023.59799930134 0.000000000014 -1023.59799930 8 1.018087794882e+03 -6.225261511835e+03 2.259849940282e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314438 IEndB= 314438 NGot= 402653184 MDV= 402453043 LenX= 402453043 LenY= 402355258 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 V V V V V V V V -18.789339 -13.979215 -9.962333 -9.958344 -9.918246 -9.913494 -9.910494 -9.910055 -9.906899 -9.905449 -9.904903 -9.904549 -9.902296 -9.901052 -9.900429 -9.899499 -9.898979 -9.898960 -9.895987 -9.887173 -9.886898 -9.885459 -9.885091 -9.884602 -9.880710 -0.965978 -0.826369 -0.780444 -0.769534 -0.739908 -0.723497 -0.692453 -0.675424 -0.671229 -0.665941 -0.662162 -0.654239 -0.632014 -0.605160 -0.575097 -0.550363 -0.548696 -0.539215 -0.532627 -0.525702 -0.508984 -0.505197 -0.485420 -0.480800 -0.449419 -0.439095 -0.434489 -0.426317 -0.414736 -0.410952 -0.405127 -0.398112 -0.395983 -0.389846 -0.389020 -0.380537 -0.374040 -0.373509 -0.371086 -0.367873 -0.357295 -0.353375 -0.345873 -0.336699 -0.329328 -0.322964 -0.320188 -0.316960 -0.312237 -0.309109 -0.307920 -0.298996 -0.298084 -0.294379 -0.290826 -0.285700 -0.278390 -0.277113 -0.273494 -0.270085 -0.260039 -0.249962 -0.225091 -0.222216 -0.209834 -0.191298 -0.151762 -0.038166 -0.035008 -0.032422 -0.023506 0.054763 0.082353 0.084209 0.085077 0.090316 0.094078 0.098428 0.100655 0.104304 0.105525 0.106960 0.111450 0.116765 0.122803 0.126410 0.132909 0.134820 0.138632 0.142559 0.143527 0.146214 0.146872 0.154445 0.159253 0.160745 0.163249 0.168367 0.172309 0.173725 0.175924 0.181556 0.182132 0.186652 0.192513 0.192888 0.197965 0.200810 0.204791 0.209362 0.210318 0.212342 0.216451 0.218495 0.222280 0.224968 0.228433 0.239574 0.242851 0.248842 0.253492 0.256173 0.263172 0.266064 0.273171 0.278041 0.279104 0.284654 0.288062 0.291127 0.298253 0.302322 0.308083 0.311466 0.323161 0.325353 0.330945 0.333987 0.336576 0.339183 0.348194 0.350729 0.353928 0.356772 0.362322 0.365630 0.368223 0.372152 0.375290 0.378848 0.387174 0.389350 0.391620 0.396643 0.402039 0.403478 0.404230 0.409971 0.412514 0.414099 0.422784 0.424341 0.427901 0.432068 0.436967 0.441222 0.444091 0.449313 0.454266 0.460877 0.464730 0.470017 0.480251 0.481691 0.488820 0.495234 0.502602 0.506943 0.517297 0.526534 0.535429 0.548543 0.561948 0.584011 0.594741 0.600106 0.604040 0.616620 0.623920 0.635162 0.642027 0.656095 0.660861 0.670584 0.694733 0.705234 0.712784 0.718909 0.738213 0.764791 0.775890 0.798273 0.829266 0.839673 0.859230 0.864040 0.874637 0.892730 0.894508 0.905062 0.908819 0.918876 0.935330 0.941556 0.950998 0.962782 0.965776 0.972066 0.979320 0.980935 1.004232 1.009504 1.015159 1.027890 1.043649 1.046141 1.055435 1.059559 1.074957 1.077126 1.098045 1.106070 1.113483 1.119412 1.124824 1.127576 1.141046 1.160269 1.163483 1.170450 1.178504 1.183472 1.189265 1.203696 1.216204 1.225875 1.233600 1.248579 1.288529 1.291468 1.302439 1.323468 1.339363 1.391307 1.398551 1.426916 1.460279 1.482350 1.495428 1.514857 1.666763 1.810655 22.280601 22.363172 22.475655 22.521530 22.531643 22.554794 22.557123 22.580610 22.585685 22.608249 22.611775 22.615207 22.633047 22.661026 22.668865 22.677039 22.681003 22.684658 22.689520 22.702621 22.728795 22.772598 22.795575 31.589107 41.569493 29.115986 22.049320 15.957154 15.957783 15.960176 15.954648 15.958052 15.955550 15.956052 15.956268 15.955076 15.954718 15.957340 15.954684 15.954745 15.954452 15.956239 15.954529 15.956905 15.958271 15.957406 15.958467 15.957174 15.958407 15.957206 2.522475 1.693211 1.488566 1.534379 1.331006 1.496241 1.519548 1.600049 1.599790 1.600514 1.428441 1.523916 1.559783 1.558014 1.530494 1.429360 1.476980 1.407486 1.524173 1.490541 1.371072 1.365619 1.101677 1.285944 1.175182 1.070245 1.242620 1.170237 1.312397 1.048732 1.311388 1.222705 1.213923 1.291608 1.050590 1.128905 1.201520 1.124783 1.133773 1.184586 1.262637 1.183324 1.189164 1.109980 1.142408 1.415475 1.258978 1.359164 1.382349 1.232975 1.353536 1.199568 1.245203 1.349468 1.156115 1.399046 1.498832 1.562997 1.493881 1.139181 1.376157 1.364724 1.131058 1.137322 1.260611 1.672595 1.678064 1.391264 1.358802 1.477805 1.586593 2.021537 1.170417 1.215043 1.174453 1.244070 1.341690 1.090867 1.242805 1.321115 1.714980 1.104991 1.071421 1.146560 1.179849 1.069860 1.204134 1.156531 0.941656 1.232073 1.213880 1.223409 1.222655 1.307672 1.243302 1.251242 1.277870 1.318239 1.459550 1.439217 1.250942 1.742989 1.345632 1.340412 1.313854 1.315052 1.270094 1.438822 1.452845 1.358092 1.213821 1.381099 1.187546 1.352711 1.144565 1.378956 1.325901 1.328906 1.269498 1.214817 1.322551 1.194642 1.343148 1.457826 1.349051 1.507893 1.398003 1.442504 1.335552 1.388972 1.395118 1.567968 1.455543 1.388658 1.480800 1.644633 1.550792 1.620809 1.392759 1.600250 1.610977 1.619344 1.742404 1.619876 1.821475 1.390330 1.708505 1.711976 1.513167 1.538571 1.566441 1.538497 1.573348 1.938378 1.683188 1.951919 2.038918 2.156516 2.000119 2.006419 2.203633 2.059931 1.840181 1.806747 2.073000 2.024953 1.970337 2.104119 2.166009 1.920579 2.000070 2.024754 2.006878 2.122328 1.988241 2.241826 2.068704 2.030139 2.267707 2.005941 2.366570 2.072361 2.018007 2.096088 1.950818 2.281537 2.438409 2.391345 3.180715 2.494942 2.779843 1.939996 2.049323 1.963805 1.760182 1.487304 2.924780 2.055262 1.900304 2.479520 2.192704 2.367181 2.431323 2.578754 2.819637 2.765288 2.873061 2.864459 2.863529 2.844511 2.833149 2.882098 2.798413 2.885228 2.944112 3.028721 2.990473 3.018403 2.925922 2.954294 3.027438 3.006166 2.854496 3.071633 2.857385 2.983580 2.988852 2.892602 2.753946 2.767866 2.730455 2.642812 2.662174 2.643647 2.647909 2.624626 2.758584 2.859768 2.688212 2.695436 2.548986 2.689372 2.623274 2.736678 2.712511 2.692417 2.689897 2.689164 2.744760 2.771147 2.735114 2.675146 2.803762 2.804940 2.920176 3.120361 2.903103 2.961134 2.951313 2.952332 3.868386 5.372441 57.408823 57.407525 57.416575 57.414880 57.406436 57.405960 57.405600 57.405682 57.406069 57.411330 57.407366 57.406694 57.393142 57.388381 57.375349 57.390447 57.383404 57.385814 57.381832 57.389833 57.397841 57.381530 57.382557 80.069754 105.841787 1.018087794882D+03 PT9790.500S 2017-11-12T10:56:51.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13230 0.85934 0.94283 0.90624 1.00766 1.29879 1.14171 0.20144 0.45559 0.33306 1.15954 0.83067 0.83544 0.82955 0.91448 0.90024 1.15115 0.11586 0.05357 0.34063 1.17443 0.81408 0.73190 0.54882 0.79193 0.87601 0.89906 -0.03579 0.03135 0.13860 1.17427 0.81418 0.72168 0.63931 0.86699 0.88394 0.91801 0.08843 0.15494 0.20960 1.17429 0.81416 0.72423 0.61985 0.88119 0.89368 0.88835 0.10784 0.15419 0.16799 1.17428 0.81423 0.72214 0.62525 0.87694 0.89395 0.89303 0.13088 0.12823 0.15394 1.17428 0.81424 0.72244 0.62042 0.86313 0.88774 0.91426 0.07162 0.14448 0.19375 1.17429 0.81427 0.72423 0.61263 0.90228 0.87178 0.88882 0.15050 0.08801 0.16322 1.17435 0.81413 0.72973 0.64603 0.85286 0.85954 0.91127 0.04685 0.11846 0.18187 1.17427 0.81428 0.73368 0.70620 0.94603 0.84856 0.89008 0.22452 0.14466 0.19101 1.17431 0.81414 0.72829 0.60659 0.85761 0.88149 0.91699 0.06177 0.14588 0.22728 1.17423 0.81414 0.72027 0.68893 0.87506 0.89394 0.91936 0.09312 0.16759 0.23096 1.17439 0.81391 0.75812 0.38136 0.90046 0.78447 0.90693 -0.13184 0.11531 -0.22545 1.17435 0.81399 0.75052 0.53880 0.91721 0.80127 0.91455 0.15356 0.24710 0.10237 1.17435 0.81398 0.75067 0.54218 0.91112 0.79651 0.92425 0.07702 0.22369 0.21780 1.17435 0.81400 0.74943 0.54757 0.91556 0.79489 0.92253 0.10891 0.22130 0.20554 1.17435 0.81396 0.75074 0.55626 0.92594 0.78824 0.91460 0.10904 0.23581 0.10464 1.17433 0.81393 0.75413 0.39804 0.88822 0.80854 0.91557 -0.11918 0.13043 -0.20027 1.17436 0.81404 0.74386 0.68284 0.84175 0.96933 0.80134 0.09725 0.20752 0.11355 1.17443 0.81402 0.78110 0.26365 0.77618 0.81703 0.95997 -0.05721 0.17028 -0.08781 1.17427 0.81417 0.74753 0.50227 0.92701 0.82021 0.91469 0.03837 0.26394 0.16413 1.17432 0.81410 0.75084 0.53521 0.92464 0.80237 0.91467 0.06797 0.23924 0.17240 1.17439 0.81410 0.75485 0.52212 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13233 0.85934 0.94344 0.91389 1.00031 1.29365 1.13532 0.21816 0.45284 0.33718 1.15940 0.83085 0.82436 0.79960 0.92652 0.92724 1.15063 0.12160 0.06330 0.32287 1.17443 0.81410 0.73149 0.54707 0.79175 0.88145 0.89254 -0.03859 0.05792 0.11036 1.17429 0.81419 0.72117 0.64488 0.86176 0.87971 0.91965 0.08802 0.15530 0.20781 1.17431 0.81417 0.72508 0.62093 0.87654 0.90552 0.87304 0.11052 0.17794 0.13808 1.17430 0.81423 0.72185 0.63348 0.87130 0.90128 0.88000 0.13294 0.15189 0.12769 1.17430 0.81426 0.72227 0.62690 0.85639 0.88166 0.91518 0.07007 0.14576 0.19013 1.17431 0.81428 0.72382 0.61986 0.89862 0.87584 0.87844 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0.81418 0.74774 0.51879 0.91625 0.81051 0.91079 0.05040 0.27009 0.13355 1.17435 0.81413 0.74996 0.54728 0.90848 0.79300 0.92519 0.06346 0.23716 0.16926 1.17442 0.81412 0.75455 0.53476 0.90057 0.76198 0.93722 0.02285 0.23015 0.09619 1.17443 0.81417 0.75749 0.51296 0.90763 0.76098 0.93132 0.03637 0.23249 0.07016 1.17439 0.81420 0.75247 0.52664 0.92410 0.78469 0.90306 0.15663 0.24760 -0.02711 0.51367 0.31794 0.51156 0.28545 0.51754 0.26919 0.51792 0.29251 0.51115 0.28253 0.51335 0.29540 0.51507 0.28690 0.51503 0.28799 0.51331 0.29701 0.51338 0.29511 0.51530 0.28815 0.51233 0.30804 0.51887 0.27534 0.51658 0.23528 0.51513 0.26392 0.50950 0.30461 0.51249 0.25812 0.51521 0.27436 0.51279 0.28566 0.51332 0.28373 0.51643 0.25142 0.51638 0.25251 0.51647 0.25808 0.51331 0.22894 0.51085 0.26804 0.51389 0.26518 0.51727 0.23358 0.51200 0.23879 0.51626 0.26110 0.51602 0.25749 0.51580 0.25688 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.286467 -0.126366 0.037469 -0.466776 -0.416130 -0.408955 -0.396922 -0.384968 -0.339716 -0.670751 -0.408361 -0.560585 0.510786 -0.417810 -0.405752 -0.428473 -0.387994 0.423037 -0.429120 0.381657 -0.346621 -0.382271 -0.226818 -0.198003 -0.256687 0.168391 0.202993 0.213275 0.189569 0.206320 0.191254 0.198026 0.196985 0.189675 0.191519 0.196543 0.179634 0.205787 0.248137 0.220957 0.185889 0.229387 0.210436 0.201551 0.202947 0.232152 0.231112 0.225451 0.257757 0.221109 0.220931 0.249143 0.249210 0.222644 0.226488 0.227323 0.00000 6.32280116e-01 2.46198530e-02 2.35444770e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6071 0.0626 0.5984 1.7160 -141.1795 -154.6162 -142.1676 4.8752 -8.9372 4.5158 4.8083 -8.6284 3.8201 4.8752 -8.9372 4.5158 -126.3734 12.9608 4.5501 0.2358 -38.0043 12.3160 -77.3096 1.4325 5.8227 -3.2042 -28853.4497 -1023.7496 -1081.1028 265.9342 -61.4673 -202.7083 -105.1521 17.5017 -110.2817 -5401.4635 -4947.9962 -352.0999 -17.7775 1.9000 -20.6399 0 -1023.5979993 4.443E-9 1.139E-5 3.5748452,-6.4150101,2.8401649,3.6245875,-6.64462,3.3573619 C01 [X(C23H31N1O1)] 0.6322801 0.0246199 0.2354448 @ -0.000027524 -0.000001360 0.000001104 0.000027850 -0.000002222 -0.000015833 -0.000029872 -0.000020862 0.000003815 -0.000004434 -0.000009820 -0.000004974 0.000017329 0.000026303 0.000011614 0.000008706 -0.000003010 0.000002860 -0.000026151 -0.000000141 -0.000007455 0.000010502 -0.000003581 -0.000006122 -0.000010331 0.000008018 0.000007623 -0.000001886 0.000015391 0.000046095 -0.000019255 0.000013374 -0.000002660 0.000032029 -0.000016692 -0.000003109 -0.000010189 0.000008540 0.000004457 0.000002530 -0.000003632 -0.000004153 -0.000001191 -0.000000504 -0.000002589 -0.000005902 -0.000007561 0.000008911 -0.000010908 0.000004579 -0.000009299 0.000006923 -0.000001192 -0.000015678 -0.000001781 -0.000003930 0.000011875 0.000062019 0.000007497 -0.000007743 -0.000017817 0.000005206 -0.000006017 -0.000044785 -0.000018679 0.000005056 -0.000008415 0.000001622 0.000005942 0.000026425 0.000010149 -0.000017568 -0.000004035 0.000000418 0.000022373 0.000001730 0.000004919 -0.000005772 -0.000004185 0.000003240 0.000003078 0.000002486 0.000001299 0.000004649 -0.000001839 -0.000002515 -0.000008722 -0.000000585 -0.000005984 -0.000001321 -0.000002435 -0.000001993 -0.000004356 -0.000000414 -0.000000280 0.000004308 0.000007233 0.000001743 0.000000333 0.000000593 0.000001004 -0.000003716 -0.000004672 0.000000266 0.000003189 0.000001057 0.000003268 -0.000002005 0.000001618 -0.000008223 0.000003332 0.000004232 -0.000000699 -0.000008032 0.000000303 -0.000014080 -0.000005027 -0.000004801 -0.000002725 -0.000002035 0.000007759 -0.000002283 -0.000017730 0.000010520 0.000002297 0.000000477 0.000003847 -0.000005562 -0.000003166 -0.000005805 -0.000003306 -0.000003631 -0.000004349 -0.000000225 -0.000000723 0.000002929 0.000004020 0.000000044 0.000003093 -0.000002567 -0.000004029 0.000000404 0.000005998 0.000003538 0.000000286 -0.000002298 0.000003261 -0.000009153 0.000005783 0.000008401 0.000005968 0.000009185 -0.000004938 0.000010497 0.000000876 0.000008519 0.000011263 -0.000000276 -0.000003239 0.000002632 0.000004701 0.000005903 -0.000005298 -0.000003874 0.000003300 -0.000004753 0.000000383 -0.000002415 306.2521999999998 AuxInfo=1/0/N:10,8,25,6,7,23,24,11,12,4,5,21,22,14,15,16,17,9,19,13,18,3,20,2,1/E:(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,23.3/rA:56ONCCCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s2;s9;s11;s12;s13;s13;s14;s15;s16s17;s1s18;s1;s20;s20;s21;s22;s23s24;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000209332 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C23H31NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.2521999999998 0 1 AuxInfo=1/0/N:10,8,25,6,7,23,24,11,12,4,5,21,22,14,15,16,17,9,19,13,18,3,20,2,1/E:(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,23.3/rA:56ONCCCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s2;s9;s11;s12;s13;s13;s14;s15;s16s17;s1s18;s1;s20;s20;s21;s22;s23s24;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22122.inp" -scrdir="/scratch/" chk=000209332-Freq.chk nprocshared=4 mem=3GB #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 000209332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000304 0.000079 0.071085 0.023102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.077381e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1923.7257727339 312 724 312 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C23H31NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.2521999999998 AuxInfo=1/0/N:10,8,25,6,7,23,24,11,12,4,5,21,22,14,15,16,17,9,19,13,18,3,20,2,1/E:(4,5)(6,7)(10,11)(12,13)(14,15)(16,17)/CRV:3.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,20.3,21.3,23.3/rA:56ONCCCCCCCCCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s6s7;s2;s2;s9;s11;s12;s13;s13;s14;s15;s16s17;s1s18;s1;s20;s20;s21;s22;s23s24;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s14;s15;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8184217 0.0444788 0.0438235 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= 22578 NPrTT= 113193 LenC2= 15504 LenP2D= 47290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 8.03D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 277 277 278 278 278 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1023.14527842309 -1023.28946689017 -0.144188467080 -1023.57502010108 -0.285553210906 -1023.57055906244 0.004461038637 -1023.59593290085 -0.025373838407 -1023.59769330346 -0.001760402607 -1023.59774315109 -0.000049847630 -1023.59776183406 -0.000018682977 -1023.59796949020 -0.000207656139 -1023.59797582222 -0.000006332018 -1023.59797403667 0.000001785550 -1023.59797652921 -0.000002492544 -1023.59797657617 -0.000000046955 -1023.59797657680 -0.000000000627 -1023.59797657684 -0.000000000048 -1023.59797657690 -0.000000000061 -1023.59797658 16 1.018087979616e+03 -6.225261756208e+03 2.259850027282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314962 IEndB= 314962 NGot= 402653184 MDV= 402452519 LenX= 402452519 LenY= 402354734 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652308 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= 560000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 4.85D+02 9.88D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 1.23D+02 2.37D+00. 168 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 3.85D-01 5.28D-02. 168 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 9.22D-05 8.32D-04. 83 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 1.74D-08 1.16D-05. 5 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 1.11D-12 1.09D-07. 2 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 1.11D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 762 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.472 -12.459 230.223 22.928 18.414 177.288 532.304 -21.366 442.044 60.747 59.789 318.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7706.300S 2017-11-12T11:29:11.000+01:00 -18.78933 -13.97924 -9.96232 -9.95835 -9.91825 -9.91350 -9.91050 -9.91004 -9.90689 -9.90545 -9.90490 -9.90455 -9.90231 -9.90105 -9.90042 -9.89949 -9.89897 -9.89896 -9.89599 -9.88717 -9.88690 -9.88545 -9.88509 -9.88460 -9.88070 -0.96598 -0.82638 -0.78044 -0.76953 -0.73990 -0.72350 -0.69245 -0.67542 -0.67123 -0.66594 -0.66217 -0.65424 -0.63202 -0.60516 -0.57510 -0.55036 -0.54869 -0.53921 -0.53263 -0.52570 -0.50898 -0.50520 -0.48542 -0.48080 -0.44942 -0.43909 -0.43448 -0.42632 -0.41474 -0.41095 -0.40512 -0.39811 -0.39599 -0.38985 -0.38902 -0.38054 -0.37403 -0.37351 -0.37108 -0.36787 -0.35730 -0.35337 -0.34587 -0.33670 -0.32934 -0.32296 -0.32019 -0.31696 -0.31223 -0.30911 -0.30792 -0.29900 -0.29808 -0.29438 -0.29082 -0.28570 -0.27839 -0.27711 -0.27349 -0.27008 -0.26004 -0.24996 -0.22508 -0.22222 -0.20983 -0.19130 -0.15178 -0.03816 -0.03501 -0.03242 -0.02350 0.05477 0.08236 0.08422 0.08508 0.09032 0.09408 0.09843 0.10065 0.10430 0.10553 0.10695 0.11145 0.11676 0.12281 0.12641 0.13291 0.13482 0.13864 0.14256 0.14353 0.14622 0.14687 0.15445 0.15926 0.16074 0.16325 0.16837 0.17231 0.17373 0.17593 0.18156 0.18213 0.18665 0.19251 0.19288 0.19797 0.20081 0.20479 0.20936 0.21032 0.21235 0.21645 0.21849 0.22227 0.22497 0.22843 0.23958 0.24285 0.24885 0.25350 0.25616 0.26317 0.26606 0.27317 0.27804 0.27910 0.28465 0.28806 0.29113 0.29827 0.30233 0.30810 0.31146 0.32316 0.32536 0.33096 0.33399 0.33659 0.33919 0.34820 0.35074 0.35394 0.35678 0.36232 0.36562 0.36823 0.37213 0.37529 0.37885 0.38717 0.38935 0.39162 0.39666 0.40206 0.40350 0.40424 0.40997 0.41253 0.41412 0.42279 0.42434 0.42791 0.43208 0.43697 0.44122 0.44411 0.44930 0.45428 0.46090 0.46473 0.47002 0.48026 0.48170 0.48882 0.49523 0.50261 0.50695 0.51729 0.52655 0.53543 0.54858 0.56195 0.58401 0.59478 0.60012 0.60404 0.61663 0.62393 0.63517 0.64204 0.65612 0.66087 0.67053 0.69470 0.70522 0.71279 0.71891 0.73822 0.76478 0.77595 0.79830 0.82928 0.83969 0.85924 0.86406 0.87464 0.89274 0.89450 0.90506 0.90882 0.91887 0.93531 0.94155 0.95100 0.96278 0.96578 0.97206 0.97932 0.98094 1.00424 1.00950 1.01516 1.02790 1.04365 1.04614 1.05541 1.05956 1.07494 1.07715 1.09805 1.10607 1.11347 1.11941 1.12482 1.12757 1.14104 1.16026 1.16349 1.17045 1.17851 1.18347 1.18924 1.20370 1.21621 1.22587 1.23359 1.24858 1.28853 1.29147 1.30244 1.32346 1.33936 1.39130 1.39856 1.42690 1.46029 1.48235 1.49545 1.51486 1.66676 1.81065 22.28061 22.36318 22.47566 22.52153 22.53165 22.55480 22.55713 22.58061 22.58569 22.60825 22.61178 22.61521 22.63305 22.66103 22.66887 22.67704 22.68101 22.68466 22.68952 22.70262 22.72880 22.77260 22.79558 31.58908 41.56950 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.286479 -0.126465 0.037448 -0.466789 -0.416055 -0.408919 -0.397012 -0.385005 -0.339597 -0.670664 -0.408284 -0.560682 0.511017 -0.417780 -0.405901 -0.428449 -0.387995 0.422934 -0.429246 0.381816 -0.346665 -0.382280 -0.226846 -0.197988 -0.256696 0.168356 0.202989 0.213272 0.189566 0.206311 0.191239 0.198035 0.197004 0.189703 0.191530 0.196536 0.179605 0.205783 0.248127 0.220947 0.185890 0.229401 0.210388 0.201565 0.202940 0.232161 0.231119 0.225447 0.257781 0.221149 0.220953 0.249145 0.249199 0.222655 0.226467 0.227320 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 O N C C C C C C C C C C C C C C C C C C C C C C C -0.286479 -0.126465 0.205804 -0.050528 -0.020178 -0.019645 -0.010305 0.003061 0.045791 -0.015700 0.031505 -0.156178 0.511017 -0.185619 -0.174782 -0.203002 -0.130214 0.422934 0.012856 0.381816 -0.097521 -0.133081 -0.004191 0.028480 -0.029376 0.00000 6.32252406e-01 -2.02275969e-01 -1.23841921e-01 3.80472042e+02 -1.24587908e+01 2.30222541e+02 2.29276057e+01 1.84140194e+01 1.77287577e+02 -16.7488 -1.1776 -0.0014 0.0014 0.0018 2.3790 10.2445 13.8858 15.9496 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 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