Gaussian 09 GINC-KIMIK2125 CBGUSER 000003011 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:17,12,10,9,11,15,19,20,22,21,18,14,13,7,5,3,4,6,8,16,1,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3,20.3,22.1/rA:56OO1CCCCCCCCCCC3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s9;s9;s10;s7;s13;s11;s1s2s8;s12;s14;s15;s19;s18;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s14;s17;s17;s17;s18;s18;s19;s20;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9977.inp" -scrdir="/scratch/" chk=000003011.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000003011 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 17 18 18 18 19 19 20 20 20 21 21 22 16 56 16 4 5 23 24 6 25 26 7 27 28 8 29 30 13 31 32 16 33 34 10 11 35 36 12 37 38 15 39 40 17 41 42 14 43 18 45 19 44 46 47 48 21 49 50 20 51 22 52 53 22 54 55 1.3556 0.981 1.2227 1.5304 1.5321 1.0967 1.0973 1.5323 1.0965 1.0967 1.5336 1.0968 1.0971 1.5257 1.0975 1.0975 1.5066 1.0976 1.0971 1.5055 1.0956 1.0958 1.5336 1.534 1.0975 1.0975 1.5307 1.0968 1.0972 1.5009 1.097 1.0966 1.521 1.0965 1.0965 1.3417 1.0887 1.5021 1.0878 1.3414 1.0873 1.0945 1.0945 1.0946 1.5005 1.0962 1.0968 1.5008 1.0876 1.5007 1.0963 1.0969 1.3416 1.0879 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 13 13 31 6 6 6 16 16 33 10 10 10 11 11 35 9 9 9 12 12 37 9 9 9 15 15 39 10 10 10 17 17 41 7 7 14 13 13 18 11 11 19 1 1 2 12 12 12 46 46 47 14 14 14 21 21 49 15 15 20 19 19 19 22 22 52 18 18 22 20 20 21 1 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 56 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 13 31 32 31 32 32 16 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 15 39 40 39 40 40 17 41 42 41 42 42 14 43 43 18 45 45 19 44 44 2 8 8 46 47 48 47 48 48 21 49 50 49 50 50 20 51 51 22 52 53 52 53 53 22 54 54 21 55 55 111.92 113.4651 108.7497 109.1144 109.5873 108.9077 106.8019 111.1224 109.6272 109.5154 109.7022 109.5486 107.2424 113.4706 109.3309 109.1548 108.5791 109.3159 106.7718 112.4737 109.4617 109.3781 109.3616 109.5369 106.4473 116.486 108.5286 108.274 109.4608 107.5987 105.9901 112.5188 109.7112 109.5089 108.0868 108.0643 108.8698 113.0223 109.1397 108.9839 109.2745 109.5127 106.7108 113.3069 109.3194 108.9417 109.2794 109.0068 106.7783 112.5912 109.2344 109.3651 110.6025 108.2567 106.6031 113.5222 109.3011 109.338 108.9954 108.625 106.8422 127.0771 114.7681 118.1493 124.031 118.8605 117.1081 123.7702 116.7227 119.5023 124.0366 111.2297 124.7335 110.8507 110.3535 110.8843 108.1848 108.2916 108.1793 110.8215 108.6784 110.9185 108.7485 110.958 106.5731 123.5289 119.3928 117.0736 110.7346 108.7891 110.9431 108.8044 110.9844 106.445 123.8635 116.9084 119.2261 123.4373 117.1441 119.4184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 56 56 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 31 31 32 32 6 6 33 33 34 34 11 11 11 35 35 35 36 36 36 10 10 10 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 9 9 39 39 40 40 10 10 10 41 41 41 42 42 42 7 7 43 43 13 13 13 45 45 45 11 11 44 44 14 14 49 49 50 50 15 15 15 51 51 51 19 19 52 52 53 53 18 18 54 54 1 1 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 8 8 8 8 8 8 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 16 16 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 13 13 13 13 13 13 16 16 16 16 16 16 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 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 2 8 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 13 31 32 13 31 32 13 31 32 16 33 34 16 33 34 16 33 34 14 43 14 43 14 43 1 2 1 2 1 2 12 37 38 12 37 38 12 37 38 15 39 40 15 39 40 15 39 40 17 41 42 17 41 42 17 41 42 19 44 19 44 19 44 46 47 48 46 47 48 46 47 48 18 45 18 45 21 49 50 21 49 50 20 51 20 51 22 54 22 54 22 54 22 52 53 22 52 53 21 55 21 55 21 55 20 55 20 55 0.0103 179.8846 -178.8306 59.7381 -57.6667 58.9408 -62.4905 -179.8953 -57.2088 -178.6401 63.9551 176.926 55.5654 -60.8948 -61.3114 177.3279 60.8678 55.1888 -66.1718 177.368 178.6259 56.8433 -59.4273 -59.9867 178.2308 61.9601 57.4814 -64.3011 179.4283 59.9041 -64.1224 -178.7447 -178.315 57.6584 -56.9638 -62.1856 173.7879 59.1656 179.2873 -60.3454 59.0877 -58.8733 61.4939 -179.0729 57.4306 177.7978 -62.769 -117.7843 61.3408 5.7627 -175.1122 120.5082 -60.3667 -177.8095 2.0638 60.8915 -119.2352 -56.7795 123.0938 -177.5045 60.3551 -55.9863 -55.6932 -177.8335 65.825 60.4914 -61.6489 -177.9904 -178.9012 -55.6141 60.7078 59.3632 -177.3496 -61.0277 -57.1944 66.0927 -177.5853 176.8447 -61.2464 55.3851 -60.9927 60.9162 177.5477 55.363 177.2719 -66.0966 119.7235 -61.0757 -2.7974 176.4034 -119.2498 59.951 60.0794 179.9132 -60.2379 -61.9994 57.8345 177.6833 -178.0633 -58.2294 61.6194 178.6673 -1.1218 -0.4317 179.7792 -117.8698 122.6875 5.8436 61.9227 -57.52 -174.3639 179.9937 -0.8268 0.8138 179.9934 119.3466 -61.1784 -121.2527 58.2223 -4.3441 175.1309 -116.7791 123.6925 6.9237 64.0237 -55.5047 -172.2735 116.6981 -63.5009 -123.7827 56.0182 -6.981 172.82 179.9933 0.1967 0.5298 -179.2669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 336 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= 20100 NPrTT= 99354 LenC2= 16306 LenP2D= 47880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 1.89D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00255 0.00296 0.00324 0.00331 0.00344 0.00358 0.00374 0.00413 0.00427 0.00486 0.00627 0.00717 0.00774 0.00805 0.01510 0.01599 0.01622 0.01627 0.01684 0.01964 0.02269 0.02318 0.03015 0.03322 0.03459 0.03487 0.03504 0.03528 0.03547 0.03584 0.03630 0.04048 0.04259 0.04449 0.04498 0.04763 0.04782 0.04802 0.04808 0.04844 0.04863 0.04903 0.04955 0.05124 0.05445 0.05506 0.05530 0.05624 0.06084 0.06450 0.06700 0.08243 0.08325 0.08377 0.08399 0.08421 0.08452 0.08484 0.09016 0.09341 0.09432 0.09610 0.09885 0.09985 0.12143 0.12215 0.12259 0.12268 0.12281 0.12315 0.12461 0.12826 0.12998 0.13262 0.13342 0.14130 0.15448 0.15975 0.15996 0.15998 0.15999 0.16001 0.16003 0.16008 0.16023 0.16058 0.20951 0.21678 0.21733 0.21902 0.21906 0.21917 0.21926 0.21960 0.21971 0.21983 0.22013 0.22028 0.22115 0.22270 0.22297 0.23699 0.24515 0.25525 0.28702 0.29025 0.29144 0.29222 0.29351 0.29496 0.29650 0.30108 0.30618 0.31115 0.31694 0.32072 0.32267 0.32316 0.32394 0.32876 0.33096 0.33872 0.33948 0.33960 0.33971 0.33976 0.33984 0.33994 0.34013 0.34023 0.34033 0.34039 0.34047 0.34054 0.34056 0.34064 0.34077 0.34083 0.34099 0.34107 0.34134 0.34180 0.34244 0.34268 0.34296 0.34335 0.34758 0.34862 0.35033 0.35067 0.35084 0.35104 0.35136 0.40118 0.45393 0.51117 0.56862 0.56896 0.59219 0.88035 3.24015 RFO step: Lambda=-9.11847603D-08. 1 2 0.00148968 0.00000068 0.00000029 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 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 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0.00026 0.00030 -0.00006 -0.00010 -0.00006 -0.00010 2.65530 1.88234 2.36495 2.91915 2.91950 2.09338 2.09824 2.91953 2.09898 2.09902 2.94000 2.09668 2.09802 2.91250 2.09286 2.09147 2.86408 2.09433 2.09785 2.86282 2.09086 2.09689 2.92022 2.93487 2.09777 2.09597 2.92105 2.09914 2.09532 2.86029 2.09499 2.09811 2.91853 2.09659 2.09645 2.56623 2.08418 2.87521 2.08261 2.56732 2.08450 2.09133 2.08988 2.09135 2.87673 2.10050 2.09079 2.87665 2.08277 2.87536 2.10115 2.09099 2.56542 2.08218 2.08229 1.90460 1.97233 1.91359 1.90837 1.90752 1.90544 1.85274 1.96975 1.90520 1.90863 1.90823 1.91367 1.85480 1.97959 1.91120 1.90733 1.90066 1.90423 1.85682 1.95405 1.91507 1.91785 1.91048 1.91197 1.85160 1.96941 1.90966 1.89145 1.91433 1.91177 1.86413 1.98370 1.94618 1.92732 1.88804 1.86991 1.84164 1.96726 1.90518 1.91969 1.90238 1.90829 1.85774 1.97503 1.90750 1.90106 1.90447 1.91496 1.85712 1.97138 1.91122 1.87988 1.91610 1.91652 1.86547 1.97156 1.90820 1.90405 1.91122 1.91080 1.85431 2.18880 2.02164 2.07245 2.18316 2.07472 2.02489 2.19265 2.02119 2.06933 2.11983 1.93963 2.22362 1.93646 1.94857 1.93480 1.88136 1.87819 1.88170 1.94690 1.90536 1.91914 1.90406 1.91900 1.86755 2.18026 2.07561 2.02718 1.95843 1.90146 1.91744 1.90198 1.91593 1.86617 2.18245 2.02489 2.07546 2.17927 2.02676 2.07693 -0.01381 3.11337 3.11311 0.98745 -1.03500 0.98058 -1.14507 3.11566 -1.04398 3.11355 1.09109 -3.13346 1.02278 -1.00474 -0.99753 -3.12448 1.13118 1.02199 -1.10496 -3.13248 3.11449 0.98955 -1.03992 -1.04475 3.11350 1.08403 0.98225 -1.14269 3.11103 1.12349 -1.01295 -3.03946 -3.02688 1.11987 -0.90665 -1.00695 3.13980 1.11328 3.07396 -1.06954 0.97209 -1.08166 1.05803 3.09966 0.94182 3.08151 -1.16005 -2.08079 1.03433 0.05302 -3.11504 2.09370 -1.07436 2.94519 -0.21187 0.77381 -2.38326 -1.20406 1.92206 -3.13081 1.02633 -0.99598 -1.01428 -3.14032 1.12056 1.01794 -1.10811 -3.13042 3.08041 -1.06158 0.96096 0.96228 3.10347 -1.15717 -1.06194 1.07925 3.10180 3.13875 -1.01158 1.00942 -1.01669 1.11616 3.13716 1.01168 -3.13865 -1.11765 2.11960 -1.01631 -0.01887 3.12841 -2.06498 1.08229 1.04421 -3.13997 -1.04165 -1.08696 1.01205 3.11037 -3.11344 -1.01443 1.08389 3.09933 -0.00998 -0.01510 -3.12440 -2.06697 2.11066 0.06681 1.04317 -1.06239 -3.10624 3.13535 0.01190 -0.01206 -3.13551 2.05478 -1.05660 -2.12208 1.04972 -0.07907 3.09273 -2.02871 2.14676 0.10782 1.09519 -1.01253 -3.05147 2.11386 -1.00475 -2.06192 1.10266 -0.02353 3.14105 -3.10550 0.01250 0.00508 3.12307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000022 0.005163 0.001490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.981075e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 17 17 17 18 18 18 19 19 20 20 20 21 21 22 16 56 16 4 5 23 24 6 25 26 7 27 28 8 29 30 13 31 32 16 33 34 10 11 35 36 12 37 38 15 39 40 17 41 42 14 43 18 45 19 44 46 47 48 21 49 50 20 51 22 52 53 22 54 55 1.405 0.9961 1.2516 1.5447 1.5449 1.1078 1.1103 1.5449 1.1107 1.1108 1.5558 1.1095 1.1102 1.5412 1.1075 1.1068 1.5156 1.1083 1.1101 1.5149 1.1065 1.1096 1.5453 1.5531 1.1101 1.1091 1.5458 1.1108 1.1088 1.5136 1.1086 1.1103 1.5444 1.1095 1.1094 1.358 1.1029 1.5215 1.1021 1.3586 1.1031 1.1067 1.1059 1.1067 1.5223 1.1115 1.1064 1.5223 1.1022 1.5216 1.1119 1.1065 1.3576 1.1018 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 16 4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 13 13 31 6 6 6 16 16 33 10 10 10 11 11 35 9 9 9 12 12 37 9 9 9 15 15 39 10 10 10 17 17 41 7 7 14 13 13 18 11 11 19 1 1 2 12 12 12 46 46 47 14 14 14 21 21 49 15 15 20 19 19 19 22 22 52 18 18 22 20 20 21 1 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 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 56 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 13 31 32 31 32 32 16 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 15 39 40 39 40 40 17 41 42 41 42 42 14 43 43 18 45 45 19 44 44 2 8 8 46 47 48 47 48 48 21 49 50 49 50 50 20 51 51 22 52 53 52 53 53 22 54 54 21 55 55 109.1268 113.0041 109.6444 109.3414 109.2944 109.1731 106.1521 112.8641 109.1609 109.3528 109.3342 109.6433 106.27 113.4234 109.503 109.2827 108.8977 109.1052 106.3874 111.9557 109.7298 109.8834 109.4624 109.55 106.0875 112.8432 109.4151 108.3691 109.6802 109.5364 106.8089 113.6619 111.5026 110.4326 108.1754 107.1404 105.5119 112.7131 109.1609 109.9927 108.9972 109.3354 106.4413 113.1603 109.2904 108.9225 109.116 109.7215 106.4065 112.9515 109.5027 107.7035 109.7844 109.8131 106.8868 112.9605 109.3338 109.0932 109.5062 109.4805 106.244 125.4016 115.8364 118.7453 125.0872 118.8729 116.016 125.6274 115.8075 118.5643 121.4567 111.1383 127.3991 110.9498 111.6464 110.8556 107.7935 107.6129 107.8137 111.5496 109.1639 109.96 109.0945 109.9509 107.0061 124.9205 118.9226 116.1493 112.2097 108.9419 109.8623 108.9757 109.7746 106.9263 125.0432 116.0193 118.9155 124.8618 116.1265 118.999 -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 = 0.0001|-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 = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 56 56 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 31 31 32 32 6 6 33 33 34 34 11 11 11 35 35 35 36 36 36 10 10 10 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 9 9 39 39 40 40 10 10 10 41 41 41 42 42 42 7 7 43 43 13 13 13 45 45 45 11 11 44 44 14 14 49 49 50 50 15 15 15 51 51 51 19 19 52 52 53 53 18 18 54 1 1 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 8 8 8 8 8 8 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 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 16 16 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 13 13 13 13 13 13 16 16 16 16 16 16 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 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 14 14 14 14 18 18 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 2 8 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 13 31 32 13 31 32 13 31 32 16 33 34 16 33 34 16 33 34 14 43 14 43 14 43 1 2 1 2 1 2 12 37 38 12 37 38 12 37 38 15 39 40 15 39 40 15 39 40 17 41 42 17 41 42 17 41 42 19 44 19 44 19 44 46 47 48 46 47 48 46 47 48 18 45 18 45 21 49 50 21 49 50 20 51 20 51 22 54 22 54 22 54 22 52 53 22 52 53 21 55 21 55 21 55 20 55 20 -0.7857 178.3901 178.3477 56.5512 -59.3232 56.1596 -65.6369 178.4887 -59.8385 178.365 62.4906 -179.5878 58.5493 -57.6186 -57.2039 -179.0668 64.7653 58.5038 -63.3591 -179.527 178.4459 56.6952 -59.5847 -59.8554 178.3939 62.114 56.2798 -65.4709 178.2492 64.3682 -58.039 -174.1501 -173.4319 64.1609 -51.9502 -57.6999 179.8929 63.7818 176.1816 -61.2259 55.7434 -61.9143 60.6782 177.6475 54.0215 176.614 -66.4167 -119.248 59.2383 3.0105 -178.5032 119.9335 -61.5802 168.8255 -12.0596 44.4189 -136.4662 -68.8982 110.2167 -179.3836 58.8066 -57.0637 -58.1165 -179.9262 64.2034 58.324 -63.4858 -179.3561 176.4875 -60.833 55.05 55.1273 177.8067 -66.3103 -60.8511 61.8284 177.7114 179.8435 -57.9511 57.8439 -58.249 63.9564 179.7514 57.9702 -179.8243 -64.0293 121.3801 -58.283 -1.1421 179.1948 -118.3825 61.9544 59.8086 -179.9271 -59.7016 -62.3001 57.9641 178.1897 -178.4096 -58.1454 62.0802 177.5776 -0.5674 -0.8684 -179.0134 -118.3834 120.9801 3.8742 59.8091 -60.8275 -177.9333 179.6451 0.6858 -0.7002 -179.6595 117.6753 -60.5936 -121.6475 60.0835 -4.5875 177.1436 -116.1793 123.0598 6.2353 62.806 -57.9549 -174.7794 121.101 -57.584 -118.1576 63.1574 -1.3633 179.9517 -177.9285 0.7216 0.2943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 -0.0473 1.4660 -0.6825 1.6177 -134.1074 -133.2931 -133.0593 -1.9551 0.7002 1.3500 -0.6208 0.1935 0.4273 -1.9551 0.7002 1.3500 -36.1233 25.9463 2.1738 5.1377 35.8279 4.2629 23.2398 -9.5538 11.9131 -6.2556 -11333.1663 -5726.5051 -353.5004 -288.6062 -74.6007 -80.0740 105.4029 0.6605 8.5326 -2733.1524 -1906.5014 -974.1270 33.8501 -36.9331 -43.1128 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:17,12,10,9,11,15,19,20,22,21,18,14,13,7,5,3,4,6,8,16,1,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3,20.3,22.1/rA:56OO1CCCCCCCCCCC3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s9;s9;s10;s7;s13;s11;s1s2s8;s12;s14;s15;s19;s18;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s14;s17;s17;s17;s18;s18;s19;s20;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2486412 0.1181706 0.0817266 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= 274 274 274 274 274 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 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= 20100 NPrTT= 99354 LenC2= 16217 LenP2D= 47662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.00D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 275 275 275 275 275 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -931.023530410083 -931.148985007138 -0.125454597056 -931.499156117469 -0.350171110331 -930.172417893894 1.326738223575 -931.501181987893 -1.328764093999 -931.646984059871 -0.145802071978 -931.647313662233 -0.000329602361 -931.647811502373 -0.000497840141 -931.647828795860 -0.000017293487 -931.647947387030 -0.000118591170 -931.647945679712 0.000001707318 -931.647947986759 -0.000002307047 -931.647947978993 0.000000007766 -931.647948007045 -0.000000028052 -931.647948011291 -0.000000004246 -931.647948011501 -0.000000000210 -931.647948011525 -0.000000000024 -931.647948012 17 9.278772691194e+02 -5.585289244048e+03 2.016816223415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306702. IVT= 271526 IEndB= 271526 NGot= 4160749568 MDV= 3294511507 LenX= 3294511507 LenY= 3294428122 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.86090924e-02 5.76761020e-01 -2.68507938e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016338237 0.023581256 -0.013458845 -0.013525608 -0.037380223 0.025944299 0.001817222 0.002001662 -0.002924020 -0.001664974 -0.003488214 0.004015534 -0.004335399 -0.004294828 -0.002779654 0.001094681 0.000339594 -0.000136047 0.006650612 -0.003136855 0.006897922 0.003156170 -0.003800326 0.000736075 -0.003942787 0.001966604 -0.001003582 0.000633049 -0.000214655 0.003329778 0.000706876 -0.000397268 0.002561528 0.003007467 -0.001461884 0.000578962 -0.003531686 0.013408048 -0.008180341 0.002957976 -0.001432695 0.002507369 -0.008339819 0.007255783 -0.003853627 0.029674562 0.013040057 -0.012759979 -0.002752175 0.000494351 -0.000887708 0.003052103 0.000318397 0.003530336 0.002456783 -0.007524231 0.001864340 0.000152997 -0.002781066 -0.004190005 0.006542827 -0.000829569 -0.000494799 -0.002946481 -0.005616057 0.001527356 -0.000072057 -0.007234322 -0.000826550 -0.000311816 -0.001490399 0.008073845 0.000301146 0.001393901 -0.008498521 0.001705163 0.008483742 0.001717348 0.001790218 0.007416196 0.001762124 -0.000060580 0.000926942 -0.008436265 0.000028634 -0.001534451 0.005798813 -0.001215538 -0.006024892 -0.001026891 0.000094495 -0.000529504 0.007697783 0.007600116 0.004675629 -0.002557412 -0.000084526 0.008533948 -0.001630977 -0.001097803 0.005536366 -0.006615699 -0.000258662 -0.000576702 0.007680075 0.000544343 -0.007368904 -0.001578904 0.000150652 0.000511954 -0.008618392 0.001352017 0.008269715 0.001723431 0.001554011 -0.000639035 -0.007223455 -0.002468155 0.009445789 0.002991463 -0.000274413 -0.008353010 -0.001160758 0.001436192 -0.001560340 0.008046636 -0.000116005 -0.002023905 -0.009856563 0.000413930 -0.000885766 0.009381909 -0.001540228 0.000177153 0.009271530 -0.001412243 0.001248374 -0.007575849 -0.007568192 -0.001106533 0.001500016 -0.000168016 0.007410952 0.001681889 0.007872510 -0.005686362 0.003730966 -0.000647764 0.000654926 -0.005723578 0.000050890 0.001089624 -0.008822092 -0.000480197 -0.009715849 -0.003442004 -0.000089473 0.001551392 0.005523026 -0.001538514 0.000608608 0.008444721 0.000671508 0.001105384 -0.008687997 -0.010687802 -0.004358501 0.004431437 0.037380223 0.006825588 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -931.661530905220 -931.661546876429 -0.000015971210 -931.661546665137 0.000000211292 -931.661546943945 -0.000000278808 -931.661546961609 -0.000000017664 -931.661546966084 -0.000000004475 -931.661546966348 -0.000000000265 -931.661546966398 -0.000000000050 -931.661546966 8 9.265742780758e+02 -5.563558775943e+03 2.006758085209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306702. IVT= 271526 IEndB= 271526 NGot= 4160749568 MDV= 3294511507 LenX= 3294511507 LenY= 3294428122 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813327 -18.771814 -10.041967 -9.918588 -9.896032 -9.895800 -9.893195 -9.892567 -9.892477 -9.891977 -9.891875 -9.891463 -9.891089 -9.889049 -9.886488 -9.884392 -9.882709 -9.878179 -9.876298 -9.874967 -9.872824 -9.870951 -1.019666 -0.939305 -0.738923 -0.732753 -0.722919 -0.713033 -0.701098 -0.685174 -0.669910 -0.649608 -0.628250 -0.606116 -0.585797 -0.563353 -0.545973 -0.520582 -0.517259 -0.510175 -0.498752 -0.489973 -0.482147 -0.475581 -0.446359 -0.437925 -0.417533 -0.414112 -0.407979 -0.400270 -0.396458 -0.388794 -0.385797 -0.380472 -0.373306 -0.368770 -0.360827 -0.357010 -0.353552 -0.348461 -0.342715 -0.340465 -0.334073 -0.330574 -0.324418 -0.311596 -0.310342 -0.301942 -0.298445 -0.296628 -0.292336 -0.288117 -0.284437 -0.281149 -0.280164 -0.276481 -0.274924 -0.272458 -0.268391 -0.262492 -0.258852 -0.237596 -0.207326 -0.203509 -0.194562 -0.055013 -0.021862 -0.001906 0.012149 0.034589 0.076003 0.092383 0.095181 0.096601 0.100767 0.104435 0.106382 0.110430 0.117922 0.123089 0.127110 0.130411 0.132861 0.134836 0.137462 0.139904 0.142629 0.149443 0.153663 0.156412 0.157309 0.164056 0.165182 0.167926 0.171444 0.175259 0.178314 0.178547 0.181255 0.185775 0.186989 0.189683 0.192740 0.196388 0.201472 0.204683 0.206054 0.210372 0.213458 0.219765 0.223465 0.228980 0.233665 0.240571 0.246902 0.250713 0.252472 0.254586 0.260495 0.261683 0.269048 0.277654 0.281740 0.284465 0.290148 0.293974 0.300249 0.302092 0.312125 0.312749 0.316304 0.321896 0.323305 0.325868 0.334834 0.336833 0.342896 0.345760 0.346989 0.354119 0.356509 0.362732 0.369510 0.373535 0.377340 0.381354 0.385229 0.393653 0.402421 0.410912 0.413427 0.423711 0.427678 0.434033 0.438720 0.445253 0.447260 0.454107 0.465409 0.468111 0.469854 0.481955 0.486094 0.491194 0.495963 0.502871 0.506861 0.511005 0.517932 0.523568 0.526809 0.532468 0.543792 0.554878 0.557772 0.581131 0.614163 0.618327 0.624273 0.638681 0.640232 0.652743 0.657706 0.663519 0.692142 0.700539 0.715413 0.767341 0.784227 0.811588 0.820460 0.822065 0.833424 0.849212 0.862653 0.880883 0.885245 0.894406 0.912068 0.921824 0.939374 0.947823 0.961374 0.969006 0.985807 0.994432 1.006012 1.011848 1.014983 1.029438 1.033998 1.042605 1.055967 1.059582 1.074057 1.083685 1.090069 1.101007 1.114471 1.117386 1.124277 1.135272 1.146647 1.156554 1.170213 1.179973 1.187855 1.204773 1.216412 1.235887 1.251941 1.260091 1.271466 1.325446 1.332743 1.336031 1.340134 1.366584 1.375182 1.377769 1.404968 1.409911 1.503646 1.508869 1.571423 1.702409 22.376192 22.397395 22.442727 22.468911 22.520925 22.535835 22.580323 22.604547 22.616892 22.631035 22.648452 22.659805 22.665062 22.678650 22.688579 22.692566 22.706120 22.710547 22.738007 22.765746 41.448505 41.529888 29.116172 29.116868 15.957729 15.955910 15.957932 15.957302 15.956409 15.957620 15.955614 15.957741 15.957964 15.956746 15.958135 15.958464 15.956516 15.956665 15.957904 15.958961 15.957079 15.958355 15.957810 15.957987 2.510904 2.859838 1.373271 1.433665 1.418777 1.378735 1.403334 1.467793 1.417888 1.502980 1.497466 1.522799 1.546478 1.565995 1.649934 1.487538 1.387539 1.324902 1.181810 1.057939 1.163620 1.252254 1.638985 1.026797 1.868018 1.098098 1.066074 1.087057 1.118519 1.068879 1.113469 1.048813 1.158094 1.152965 1.071174 1.154264 1.458438 1.161006 1.734010 1.190294 1.427838 1.283212 1.247217 1.206513 1.127562 1.205984 1.220091 1.155779 1.155204 1.141174 1.298412 1.346365 2.075359 1.415675 1.112987 1.095802 1.203749 1.332100 1.170249 2.413401 1.184812 1.218947 1.246413 2.258672 1.346825 1.400869 1.476726 1.549467 1.099923 0.948703 1.034530 1.011469 1.015020 1.025196 0.984878 1.046074 1.071759 1.015270 1.146331 1.035027 1.254929 1.110433 1.309247 1.168159 1.626710 1.241947 1.177465 1.255727 1.210859 1.164793 1.261505 1.161732 1.263086 1.206503 1.202364 1.397754 1.135970 1.055190 1.019975 1.085535 1.286699 1.194163 1.325261 1.290674 1.272762 1.324982 1.451641 1.296388 1.409143 1.266120 1.357569 1.542695 1.536225 1.326490 1.221603 1.362787 1.277901 1.169268 1.294829 1.333207 1.320491 1.295921 1.346302 1.561646 1.277654 1.369641 1.516590 1.384426 1.310498 1.254275 1.554747 1.467754 1.619852 1.472661 1.474940 1.602710 1.564210 1.607508 1.527254 1.528774 1.536118 1.656919 1.610446 1.638317 1.846982 1.566651 1.744445 1.819085 1.849471 1.988491 1.846511 1.801905 1.947152 1.956621 2.040283 2.171755 1.982211 2.181116 1.833960 2.046004 2.081553 2.045447 2.364783 2.560211 2.478626 1.621714 1.988272 1.799625 1.839820 1.863513 2.112983 2.234948 1.904595 1.833526 2.401125 2.175776 2.482846 3.041097 2.086290 2.360989 2.354214 2.427209 2.230273 2.205387 1.860685 2.876372 2.371697 2.735388 2.998776 2.565550 2.776954 2.759568 2.946476 2.960137 2.857780 2.947007 2.994103 2.934597 2.925790 2.979387 3.005816 3.067621 3.022254 2.949097 2.975774 2.947435 2.936705 3.019511 2.720099 2.799599 2.656306 2.846169 2.679294 2.668019 2.574102 2.606525 2.670374 2.623248 2.614785 2.676659 2.585234 2.615269 2.648825 2.587469 2.597079 2.638600 2.650274 2.730550 2.764705 2.656531 2.756691 2.772333 2.766009 2.826751 2.717817 2.765177 2.839611 2.743030 2.779934 2.826324 2.807543 2.922969 4.685707 5.184076 57.405260 57.403500 57.402026 57.397635 57.413561 57.412167 57.414424 57.413262 57.407721 57.404743 57.394476 57.389117 57.383616 57.378240 57.379146 57.376980 57.379284 57.378968 57.393181 57.402465 105.854898 105.843096 9.265742780758D+02 PT8428.400S 2017-04-13T00:11:45.000+02:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13229 0.85942 0.95259 0.86690 1.00919 1.21984 1.24919 0.18937 0.43516 0.47823 1.13248 0.85921 0.97366 0.84244 1.30763 1.05914 1.03403 0.43833 0.26138 0.31398 1.17426 0.81420 0.72483 0.60833 0.86331 0.90345 0.91004 0.03549 0.14963 0.18201 1.17426 0.81419 0.72412 0.60816 0.86879 0.89676 0.90957 0.04587 0.15053 0.18116 1.17428 0.81421 0.72601 0.60870 0.86362 0.89426 0.91101 0.05589 0.15847 0.18712 1.17425 0.81422 0.72406 0.60846 0.85742 0.89842 0.92289 0.04867 0.13475 0.19324 1.17425 0.81418 0.72569 0.64538 0.89664 0.87232 0.91721 0.15534 0.09642 0.19415 1.17419 0.81416 0.72880 0.61642 0.85915 0.92169 0.92904 0.07637 0.17362 0.20990 1.17428 0.81421 0.72758 0.59709 0.85822 0.89895 0.91048 0.03532 0.16995 0.18518 1.17427 0.81421 0.72617 0.60101 0.86480 0.90269 0.90513 0.03640 0.15853 0.17137 1.17423 0.81415 0.72620 0.64351 0.86907 0.90989 0.91409 0.07592 0.17539 0.17265 1.17426 0.81426 0.72634 0.58758 0.86364 0.89840 0.91193 0.05083 0.15746 0.18217 1.17444 0.81407 0.75688 0.45509 0.76310 0.90764 0.92287 0.24840 0.01617 0.12131 1.17444 0.81409 0.75798 0.45412 0.76249 0.90450 0.92680 0.24390 0.01216 0.12524 1.17444 0.81403 0.75730 0.45959 0.86510 0.80386 0.92437 0.10586 0.16548 0.11998 1.17460 0.81393 0.81009 0.20480 0.88667 0.80598 0.76671 0.11357 0.10925 0.15609 1.17422 0.81433 0.72709 0.66809 0.89720 0.90661 0.91788 0.17406 0.19966 0.22161 1.17421 0.81417 0.72869 0.66908 0.89670 0.88504 0.92612 0.14597 0.11850 0.18534 1.17444 0.81408 0.75667 0.46034 0.85834 0.81338 0.92400 0.10557 0.16237 0.12408 1.17421 0.81417 0.72855 0.66812 0.87712 0.90655 0.92444 0.09293 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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 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13238 0.85936 0.95540 0.89013 0.99827 1.18695 1.25588 0.21089 0.42185 0.50364 1.13253 0.85916 0.97513 0.86111 1.29204 1.06323 1.02218 0.43582 0.24353 0.35402 1.17429 0.81422 0.72329 0.62224 0.85443 0.90327 0.89936 0.03825 0.16180 0.17678 1.17430 0.81422 0.72297 0.62264 0.85956 0.89190 0.90130 0.04234 0.15382 0.17093 1.17433 0.81423 0.72450 0.62543 0.85414 0.88883 0.90142 0.05744 0.16672 0.18130 1.17428 0.81424 0.72296 0.62446 0.84860 0.89889 0.91337 0.05135 0.14138 0.18758 1.17429 0.81420 0.72431 0.66162 0.88752 0.86778 0.90842 0.15446 0.10190 0.18342 1.17424 0.81419 0.72723 0.63452 0.84627 0.91968 0.92291 0.06456 0.17605 0.20471 1.17433 0.81423 0.72611 0.61176 0.85126 0.89177 0.90208 0.04205 0.17183 0.18216 1.17430 0.81422 0.72374 0.62061 0.85567 0.90004 0.89846 0.03519 0.15908 0.17010 1.17427 0.81415 0.72331 0.66664 0.85739 0.90978 0.90488 0.07657 0.17620 0.16979 1.17431 0.81428 0.72451 0.60632 0.85489 0.88981 0.90335 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0.50491 0.24359 0.51392 0.29663 0.51374 0.28771 0.51389 0.30747 0.51175 0.26977 0.51378 0.29214 0.50748 0.25964 0.51428 0.29306 0.51412 0.29188 0.51561 0.26461 0.51587 0.26335 0.51577 0.26403 0.51109 0.28028 0.51155 0.27477 0.51128 0.28288 0.50824 0.28511 0.51271 0.28408 0.51609 0.26385 0.50833 0.28681 0.51279 0.28371 0.51587 0.26492 0.51590 0.26511 0.47336 0.15114 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.414743 -0.238748 -0.367931 -0.353995 -0.388331 -0.377111 -0.477927 -0.484362 -0.367574 -0.351407 -0.472975 -0.356866 -0.175125 -0.165665 -0.171343 0.178310 -0.697509 -0.534569 -0.194937 -0.529192 -0.162193 -0.159376 0.226002 0.185782 0.186965 0.185398 0.199146 0.192809 0.210925 0.227543 0.201407 0.204715 0.251727 0.251501 0.189452 0.198549 0.178636 0.218484 0.194072 0.232888 0.192659 0.193996 0.219786 0.220783 0.220193 0.208626 0.213686 0.205838 0.206653 0.203207 0.220060 0.204861 0.203504 0.219218 0.218994 0.375504 0.00000 1.39118964e-01 7.36517975e-01 -1.77963195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3536 1.8720 -0.4523 1.9581 -137.1299 -135.4874 -132.2811 -1.4317 0.5947 0.7767 -2.1638 -0.5213 2.6850 -1.4317 0.5947 0.7767 -26.7129 25.5681 11.6018 12.0997 38.5959 5.3383 20.2475 -4.2067 10.6172 -5.4125 -11903.5049 -5601.1504 -334.3706 -292.8911 -58.6822 -50.5648 98.5853 -21.0015 34.7910 -2820.3436 -1977.3029 -940.8824 25.5101 -27.8442 -52.8731 0 -931.661547 8.978E-9 1.006E-5 -1.6087072,-0.387549,1.9962563,-1.0644488,0.442131,0.5774539 C01 [X(C20H34O2)] 0.139119 0.736518 -0.1779632 @ -0.000010076 0.000015206 -0.000000884 0.000021556 0.000062040 -0.000016051 0.000001370 0.000001183 0.000005296 0.000004339 0.000007165 -0.000004240 -0.000002597 -0.000005613 0.000002747 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-0.000003312 -0.000007294 -0.000006841 0.000002110 0.000001033 -0.000002705 0.000004115 -0.000002554 0.000001105 0.000000721 -0.000003026 -0.000000460 0.000002250 0.000001327 0.000001377 0.000003508 -0.000004538 -0.000003015 -0.000000328 -0.000000949 0.000001404 -0.000000199 0.000008876 -0.000004153 -0.000008729 0.000000645 0.000002689 0.000000013 -0.000000659 -0.000002548 0.000000773 0.000001908 0.000000007 -0.000001811 -0.000000981 -0.000002664 0.000001464 -0.000004324 0.000000273 -0.000003500 -0.000000761 -0.000000398 0.000004490 0.000000770 0.000000256 0.000004494 0.000001095 -0.000000543 0.000001026 0.000000099 -0.000002469 -0.000008079 -0.000002536 0.000001053 -0.000003272 0.000003864 0.000004938 -0.000000441 0.000002699 -0.000003144 0.000005561 0.000001243 0.000004941 0.000000569 0.000000580 0.000001230 0.000000583 -0.000004508 0.000004650 -0.000002935 0.000002942 0.000000711 0.000001281 272.21279999999985 AuxInfo=1/0/N:17,12,10,9,11,15,19,20,22,21,18,14,13,7,5,3,4,6,8,16,1,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3,20.3,22.1/rA:56OO1CCCCCCCCCCC3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s9;s9;s10;s7;s13;s11;s1s2s8;s12;s14;s15;s19;s18;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s14;s17;s17;s17;s18;s18;s19;s20;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000003011 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H34O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:17,12,10,9,11,15,19,20,22,21,18,14,13,7,5,3,4,6,8,16,1,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3,20.3,22.1/rA:56OO1CCCCCCCCCCC3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s9;s9;s10;s7;s13;s11;s1s2s8;s12;s14;s15;s19;s18;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s14;s17;s17;s17;s18;s18;s19;s20;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11795.inp" -scrdir="/scratch/" chk=000003011-Freq.chk nprocshared=8 mem=31GB #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 000003011 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000080 0.000020 0.053869 0.011754 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.064855e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1698.5648632780 288 664 288 85 85 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 C20H34O2 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 0 272.21279999999985 AuxInfo=1/0/N:17,12,10,9,11,15,19,20,22,21,18,14,13,7,5,3,4,6,8,16,1,2/CRV:6.3,7.3,9.3,10.3,12.3,13.3,20.3,22.1/rA:56OO1CCCCCCCCCCC3C3C3C3CCC3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;;s9;s9;s10;s7;s13;s11;s1s2s8;s12;s14;s15;s19;s18;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s15;s14;s17;s17;s17;s18;s18;s19;s20;s20;s21;s22;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2486412 0.1181706 0.0817266 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= 20100 NPrTT= 99354 LenC2= 16217 LenP2D= 47662. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.00D-03 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 275 275 275 275 275 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -931.075508125273 -931.165568289633 -0.090060164360 -931.486046436422 -0.320478146789 -929.788543308078 1.697503128344 -931.462834708726 -1.674291400648 -931.660168420947 -0.197333712221 -931.660449347515 -0.000280926568 -931.661431592038 -0.000982244523 -931.661464826253 -0.000033234216 -931.661540857160 -0.000076030907 -931.661534952966 0.000005904194 -931.661541801401 -0.000006848436 -931.661541918573 -0.000000117172 -931.661541964379 -0.000000045806 -931.661541975115 -0.000000010736 -931.661541975667 -0.000000000552 -931.661541975675 -0.000000000008 -931.661541975721 -0.000000000045 -931.661541976 18 9.265743130789e+02 -5.563558845240e+03 2.006758126907e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307190. IVT= 272014 IEndB= 272014 NGot= 4160749568 MDV= 3294511019 LenX= 3294511019 LenY= 3294427634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 4160748716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878051434. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 2.70D+02 6.28D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 9.91D+01 2.57D+00. 168 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.79D-01 3.40D-02. 168 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 3.12D-05 3.61D-04. 68 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 1.55D-09 3.98D-06. 3 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 8.12D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 743 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.892 5.326 232.762 -0.919 5.456 173.998 366.098 2.900 379.242 -1.446 12.979 335.937 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4081.300S 2017-04-13T00:20:39.000+02:00 -18.81333 -18.77181 -10.04197 -9.91859 -9.89603 -9.89580 -9.89319 -9.89257 -9.89248 -9.89198 -9.89187 -9.89146 -9.89109 -9.88905 -9.88650 -9.88440 -9.88271 -9.87818 -9.87630 -9.87497 -9.87282 -9.87095 -1.01966 -0.93930 -0.73892 -0.73275 -0.72292 -0.71303 -0.70110 -0.68517 -0.66991 -0.64961 -0.62825 -0.60612 -0.58580 -0.56335 -0.54597 -0.52058 -0.51726 -0.51017 -0.49875 -0.48997 -0.48215 -0.47558 -0.44636 -0.43792 -0.41753 -0.41411 -0.40798 -0.40027 -0.39646 -0.38879 -0.38580 -0.38047 -0.37330 -0.36877 -0.36083 -0.35701 -0.35355 -0.34846 -0.34271 -0.34047 -0.33407 -0.33057 -0.32442 -0.31160 -0.31034 -0.30194 -0.29844 -0.29663 -0.29234 -0.28812 -0.28444 -0.28115 -0.28016 -0.27648 -0.27492 -0.27246 -0.26839 -0.26249 -0.25885 -0.23759 -0.20732 -0.20351 -0.19457 -0.05501 -0.02186 -0.00191 0.01215 0.03459 0.07600 0.09238 0.09518 0.09660 0.10077 0.10444 0.10637 0.11043 0.11792 0.12309 0.12711 0.13041 0.13286 0.13483 0.13746 0.13990 0.14263 0.14944 0.15367 0.15641 0.15730 0.16406 0.16518 0.16793 0.17144 0.17526 0.17831 0.17855 0.18126 0.18578 0.18699 0.18969 0.19274 0.19639 0.20147 0.20468 0.20605 0.21037 0.21346 0.21976 0.22347 0.22898 0.23366 0.24057 0.24690 0.25071 0.25247 0.25459 0.26050 0.26168 0.26905 0.27764 0.28173 0.28445 0.29014 0.29396 0.30025 0.30207 0.31213 0.31275 0.31630 0.32190 0.32330 0.32587 0.33483 0.33683 0.34290 0.34576 0.34699 0.35412 0.35651 0.36273 0.36951 0.37353 0.37734 0.38135 0.38523 0.39365 0.40243 0.41091 0.41343 0.42371 0.42769 0.43404 0.43872 0.44525 0.44725 0.45411 0.46541 0.46811 0.46984 0.48195 0.48610 0.49120 0.49596 0.50288 0.50686 0.51101 0.51794 0.52357 0.52681 0.53247 0.54379 0.55488 0.55777 0.58114 0.61417 0.61832 0.62427 0.63868 0.64023 0.65274 0.65770 0.66353 0.69214 0.70054 0.71542 0.76734 0.78423 0.81158 0.82046 0.82207 0.83342 0.84921 0.86265 0.88089 0.88525 0.89441 0.91207 0.92183 0.93937 0.94783 0.96137 0.96901 0.98581 0.99443 1.00601 1.01185 1.01498 1.02944 1.03400 1.04261 1.05597 1.05958 1.07406 1.08368 1.09007 1.10101 1.11447 1.11738 1.12428 1.13527 1.14665 1.15656 1.17021 1.17997 1.18785 1.20477 1.21641 1.23589 1.25194 1.26009 1.27147 1.32544 1.33274 1.33603 1.34013 1.36658 1.37518 1.37777 1.40496 1.40991 1.50365 1.50887 1.57143 1.70240 22.37619 22.39739 22.44272 22.46891 22.52093 22.53583 22.58032 22.60455 22.61689 22.63103 22.64845 22.65980 22.66506 22.67865 22.68858 22.69257 22.70612 22.71055 22.73800 22.76574 41.44851 41.52989 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 O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.414743 -0.238758 -0.367937 -0.353979 -0.388298 -0.377084 -0.477957 -0.484358 -0.367552 -0.351390 -0.472983 -0.356863 -0.175120 -0.165664 -0.171435 0.178315 -0.697497 -0.534567 -0.194927 -0.529182 -0.162187 -0.159390 0.226000 0.185778 0.186960 0.185392 0.199142 0.192802 0.210914 0.227538 0.201412 0.204716 0.251727 0.251498 0.189446 0.198546 0.178630 0.218475 0.194078 0.232889 0.192653 0.193993 0.219785 0.220829 0.220193 0.208622 0.213684 0.205833 0.206646 0.203202 0.220069 0.204863 0.203513 0.219215 0.219014 0.375499 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 O O C C C C C C C C C C C C C C C C C C C C -0.039244 -0.238758 0.043841 0.018372 0.003646 0.061368 -0.071829 0.018867 0.020440 0.045715 -0.046015 0.029783 0.044665 0.054529 0.049394 0.178315 -0.069359 -0.124719 0.025142 -0.120806 0.057028 0.059624 0.00000 -1.56887110e-01 7.35231526e-01 1.67742998e-01 2.80891973e+02 5.32647616e+00 2.32761916e+02 -9.18932665e-01 5.45604670e+00 1.73997512e+02 -0.0006 -0.0006 0.0005 1.1879 3.9505 6.9748 12.2815 21.5722 23.7332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1518 21.5580 23.6963 34.5485 36.4065 46.9553 51.6483 55.8220 61.0024 65.5244 71.3399 82.4984 106.7974 112.9564 126.9006 128.9225 138.3346 150.4371 161.0986 177.7531 179.6404 210.4605 226.3552 230.3266 256.1989 264.5365 294.3259 327.1090 332.5995 345.0179 376.7837 407.4466 461.5159 473.0410 484.3991 491.0409 507.5037 510.9330 544.1070 591.6059 643.7906 724.7404 729.1684 742.7679 748.7253 770.9747 778.9546 790.4909 823.7904 844.8390 847.3382 864.2959 886.8523 902.5968 910.8067 932.5758 947.7143 961.8896 970.0898 976.0818 979.4317 988.9102 998.5786 1009.6051 1021.0103 1033.7400 1041.7998 1046.5887 1057.4344 1066.6450 1075.7754 1078.4123 1082.9737 1091.9818 1097.2751 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2.2108 4.0285 3.1503 3.8060 2.0604 1.2397 2.9954 2.9894 2.1321 3.0014 3.4845 3.7477 3.1608 2.4032 2.6477 3.1027 2.9589 2.4716 2.6297 2.0138 2.9556 4.1926 1.3441 1.0845 1.0669 1.2182 1.1870 1.4392 1.5472 1.4971 1.4952 1.4143 2.1100 3.3411 1.8728 2.0017 1.6835 1.9315 1.3971 1.2689 1.5065 1.2818 1.2009 1.6287 3.4391 2.0531 2.3524 3.9609 2.5771 2.1775 2.3722 2.4142 2.0284 2.0185 1.9539 2.7635 2.6801 2.1209 1.7666 1.5065 2.2325 1.5980 1.3895 1.2947 1.4357 1.3714 1.3630 1.2688 1.2580 1.3009 1.3361 1.3047 1.2360 1.2109 1.1725 1.2092 1.0924 1.1685 1.2072 1.1774 1.1749 1.2476 1.3638 1.3140 1.3644 1.4438 1.5172 1.4944 1.6089 1.6122 1.8237 1.2188 1.0855 1.0904 1.0947 1.0929 1.0795 1.0818 1.0670 1.0664 1.0824 1.0919 1.0432 1.0745 1.0990 1.0906 8.1223 6.3586 6.5696 6.7165 1.0646 1.0643 1.0591 1.0595 1.0608 1.0590 1.0627 1.0592 1.0617 1.0582 1.0378 1.0639 1.0793 1.0764 1.0958 1.0999 1.0995 1.0990 1.1025 1.0936 1.0947 1.0975 1.1019 1.1034 1.0935 1.1011 1.0944 1.1007 1.0992 1.0918 1.0876 1.0907 1.0876 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