Gaussian 09 GINC-KIMIK2063 CBGUSER 000220345 EM64L-G09RevD.01 6-Dec-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 294.2414999999998 0 1 AuxInfo=1/0/N:22,23,24,14,12,10,11,7,8,6,17,15,16,20,21,13,19,18,9,4,5,3,2,1/E:(1,2)/CRV:11.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:53O1N1CCCCCCC3CCCC3CC3C2C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s3;s6s8;s7;s3;s9s11;s5;s9;s2s5;s13;s15;s17s18;s19;s1s18;s20;s20;s21;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s17;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26309.inp" -scrdir="/scratch/" chk=000220345.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 000220345 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 16 14 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 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 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 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 (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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 17 17 18 18 19 20 20 20 21 22 22 22 23 23 23 24 24 24 21 16 4 6 9 12 5 7 25 8 14 16 10 26 27 11 28 29 10 30 31 13 15 32 33 13 34 35 36 37 38 17 39 40 41 18 42 19 43 19 21 20 22 23 44 24 45 46 47 48 49 50 51 52 53 1.209 1.1545 1.5603 1.5502 1.5323 1.5391 1.5584 1.5354 1.126 1.5517 1.5343 1.4846 1.5313 1.1081 1.1069 1.5328 1.1069 1.1075 1.5299 1.1067 1.1092 1.4098 1.3999 1.1082 1.1075 1.5054 1.113 1.11 1.0994 1.0966 1.0948 1.4027 1.0959 1.1019 1.0963 1.3989 1.0921 1.4009 1.0898 1.4033 1.5002 1.5189 1.5334 1.5339 1.1217 1.5033 1.0949 1.0955 1.0978 1.0953 1.0958 1.0958 1.0983 1.0978 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 4 4 4 6 6 9 3 3 3 5 5 7 4 4 4 8 8 14 3 3 3 10 10 26 4 4 4 11 11 28 5 5 5 10 10 30 3 3 13 6 6 6 8 8 32 7 7 7 13 13 34 3 3 3 36 36 37 9 9 11 5 5 5 39 39 40 9 9 18 13 13 19 15 15 19 17 17 18 19 19 19 22 22 23 1 1 18 20 20 20 45 45 46 20 20 20 48 48 49 21 21 21 51 51 52 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 6 9 12 9 12 12 5 7 25 7 25 25 8 14 16 14 16 16 10 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 13 15 15 8 32 33 32 33 33 13 34 35 34 35 35 36 37 38 37 38 38 11 17 17 39 40 41 40 41 41 18 42 42 19 43 43 19 21 21 18 20 20 22 23 44 23 44 44 18 24 24 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 107.9715 108.0313 113.86 110.6388 110.1763 106.1468 114.8453 109.6921 105.6462 113.0586 105.5161 107.4607 109.7035 114.6226 107.4595 111.2062 106.7736 106.666 112.2766 109.3496 110.1311 109.8711 109.384 105.6127 109.7305 111.0326 110.4294 109.5352 110.1857 105.865 112.1643 109.8913 109.5715 110.0326 109.3615 105.6074 121.5514 119.8728 118.5123 111.6741 109.5532 110.1398 109.4333 110.1687 105.6933 114.1244 109.409 109.3611 108.3706 109.8271 105.3777 111.629 111.2662 111.2713 107.6093 107.5859 107.2652 122.7528 119.8066 117.4295 112.0243 110.8085 111.6995 107.3153 107.3469 107.4059 121.3654 119.7133 118.9209 121.6015 119.436 118.9618 120.3999 118.009 121.5898 118.2949 120.3402 121.3649 110.3145 110.3114 109.6433 111.5755 107.1462 107.7512 122.7961 122.4025 114.7993 112.2541 111.1165 110.9205 107.4743 107.391 107.4603 111.4125 111.0098 111.8966 107.7865 107.3017 107.212 111.4592 111.4202 111.4454 106.7802 107.8162 107.6941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A106 A107 2 2 16 16 5 5 28 28 -1 -2 180.1994 estimate D2E/DX2|estimate D2E/DX2 180.3732 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 6 6 6 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 6 6 12 12 4 4 4 6 6 6 9 9 9 3 3 3 7 7 7 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 14 14 14 16 16 16 4 4 4 8 8 8 16 16 16 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 3 3 15 15 3 3 13 13 7 7 34 34 35 35 9 9 11 11 9 9 42 42 13 13 43 43 15 15 21 21 15 15 19 19 17 17 17 18 18 18 19 19 19 23 23 23 44 44 44 19 19 19 22 22 22 44 44 44 1 1 1 18 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 5 7 25 5 7 25 5 7 25 10 26 27 10 26 27 10 26 27 13 15 13 15 13 15 36 37 38 36 37 38 36 37 38 8 14 16 8 14 16 8 14 16 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 39 40 41 39 40 41 39 40 41 8 32 33 8 32 33 8 32 33 13 34 35 13 34 35 13 34 35 6 32 33 6 32 33 6 32 33 11 17 11 17 18 42 18 42 9 17 9 17 9 17 19 43 19 43 19 21 19 21 18 20 18 20 17 20 17 20 1 24 1 24 22 23 44 22 23 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 53 -54.134 177.2466 61.7035 -173.8224 57.5581 -57.9849 68.5467 -60.0728 -175.6159 55.5069 -66.7127 177.659 173.535 51.3154 -64.3129 -69.4 168.3804 52.7521 -26.6439 156.2993 -144.6354 38.3078 95.8434 -81.2135 -60.1936 60.0412 179.598 61.2703 -178.4949 -58.9381 -178.9064 -58.6716 60.8852 52.9195 -73.0096 168.64 179.838 53.9089 -64.4415 -62.9927 171.0782 52.7277 -65.9582 172.8097 55.6953 164.4459 43.2138 -73.9006 48.4264 -72.8058 170.0799 -52.1073 -174.8419 69.5448 75.7462 -46.9884 -162.6017 -168.262 69.0034 -46.6099 -58.4023 61.4121 -178.8753 176.4533 -63.7322 55.9803 60.3953 -179.7902 -60.0776 -58.2538 -179.6587 64.4932 63.6694 -57.7355 -173.5837 179.1707 57.7658 -58.0824 39.8456 -81.7496 163.3009 161.9745 40.3793 -74.5702 -81.9538 156.451 41.5015 55.9209 177.3952 -66.8095 178.5756 -59.9501 55.8451 -65.8513 55.623 171.4182 2.7973 -178.4477 179.8929 -1.352 178.2827 -1.963 1.1369 -179.1088 -9.0922 172.1249 113.0743 -65.7086 -132.2952 48.9219 0.3769 -179.3036 179.1973 -0.4833 0.0789 179.677 -179.6774 -0.0792 0.8368 -179.1157 -179.4812 0.5663 -1.0619 178.8902 179.3546 -0.6934 -90.6923 88.7945 88.9009 -91.6123 60.3135 -63.4068 178.0838 -119.6375 116.6422 -1.8672 -64.1566 175.457 55.9865 58.8286 -61.5578 178.9717 176.5457 56.1593 -63.3112 -55.2252 -175.3638 64.901 -178.2122 61.6492 -58.086 64.4355 -55.7031 -175.4383 -122.1756 118.6525 -1.6704 58.3353 -60.8365 178.8406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 17995 LenP2D= 56254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.90D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00153 0.00257 0.00291 0.00321 0.00340 0.00397 0.00463 0.00575 0.00699 0.00874 0.01046 0.01315 0.01516 0.01541 0.01882 0.01942 0.02070 0.02079 0.02100 0.02141 0.02449 0.02969 0.03187 0.03617 0.03914 0.04101 0.04137 0.04415 0.04524 0.04712 0.04742 0.04878 0.04957 0.05168 0.05245 0.05281 0.05405 0.05468 0.05528 0.05583 0.05611 0.05643 0.05647 0.05685 0.05805 0.05891 0.05980 0.06082 0.06553 0.06904 0.07065 0.07142 0.07448 0.07606 0.07796 0.08214 0.08223 0.08266 0.08347 0.08732 0.09490 0.09605 0.11485 0.11890 0.13565 0.14610 0.14872 0.15056 0.15351 0.15869 0.15914 0.15977 0.15980 0.16001 0.16011 0.16012 0.16025 0.16036 0.16052 0.16092 0.16140 0.16259 0.16296 0.16408 0.17097 0.17717 0.18748 0.19012 0.20701 0.21984 0.23050 0.24019 0.24339 0.24857 0.25082 0.25432 0.26204 0.26440 0.27058 0.27573 0.27935 0.28369 0.28536 0.28819 0.28980 0.29168 0.29274 0.29512 0.30082 0.30989 0.31293 0.31504 0.31918 0.32196 0.32340 0.32605 0.32688 0.32801 0.32808 0.32893 0.32933 0.32948 0.33099 0.33165 0.33578 0.33620 0.33823 0.33841 0.33935 0.34047 0.34085 0.34122 0.34141 0.34152 0.34177 0.34202 0.34248 0.34297 0.34315 0.34560 0.34965 0.35943 0.36669 0.39438 0.42198 0.43133 0.44836 0.46018 0.46774 0.71730 0.89792 1.24692 RFO step: Lambda=-3.71053149D-08. 1 2 0.00120947 0.00000063 0.00000035 0.00000002 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 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 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 2.39966 2.25649 2.97548 2.95403 2.93437 2.95296 2.98843 2.91785 2.10472 2.96378 2.94725 2.81167 2.92044 2.09592 2.09108 2.91366 2.09006 2.08912 2.91505 2.09076 2.09347 2.69339 2.66766 2.09158 2.09203 2.88118 2.09810 2.09179 2.08249 2.08575 2.08860 2.67473 2.08431 2.07923 2.08652 2.68788 2.06634 2.66996 2.07138 2.72266 2.83897 2.89915 2.94067 2.92710 2.08470 2.89822 2.09127 2.08973 2.08357 2.08933 2.08926 2.09069 2.08723 2.09156 2.08010 1.88519 1.87306 2.00903 1.94368 1.90324 1.85027 2.02417 1.93960 1.82437 1.98375 1.81338 1.85801 1.90613 2.01367 1.86258 1.94322 1.86941 1.86118 1.96953 1.90023 1.92157 1.90550 1.89820 1.86592 1.90855 1.92741 1.93045 1.90743 1.92270 1.86693 1.95917 1.90615 1.89609 1.93265 1.90038 1.86674 2.13424 2.09946 2.04729 1.95209 1.90678 1.92665 1.89800 1.92705 1.85015 1.98179 1.89660 1.93172 1.88794 1.91274 1.84761 1.96877 1.95697 1.90311 1.88839 1.87493 1.86723 2.13728 2.07884 2.06686 1.94256 1.94246 1.91889 1.89152 1.88355 1.88284 2.16168 2.06333 2.05813 2.16757 2.04916 2.06645 2.07290 2.05952 2.15077 2.03769 2.08253 2.16293 1.91684 1.98379 1.88537 1.92867 1.85514 1.88882 2.13953 2.06593 2.07770 1.93583 1.92076 1.93031 1.88912 1.90134 1.88524 1.95070 1.90715 1.96313 1.88515 1.88803 1.86625 1.95824 1.93692 1.88531 1.88167 1.91257 1.88800 3.15290 3.13893 -0.91419 3.06816 1.07063 -3.01166 0.97068 -1.02684 1.21684 -1.08401 -3.08153 0.94073 -1.17780 3.06512 2.99327 0.87475 -1.16552 -1.25412 2.91054 0.87027 -0.44504 2.76952 -2.50491 0.70965 1.71042 -1.35821 -1.21619 0.92103 2.98554 0.90508 3.04230 -1.17637 2.99952 -1.14644 0.91807 0.90488 -1.29918 2.92014 -3.09823 0.98090 -1.08297 -1.08622 2.99291 0.92904 -1.16359 3.02006 0.95682 2.79829 0.69876 -1.36449 0.81283 -1.28670 2.93324 -0.90549 -3.05585 1.19706 1.33834 -0.81202 -2.84229 -2.91636 1.21646 -0.81381 -0.84811 1.26386 -2.93420 -3.03312 -0.92116 1.16397 1.21654 -2.95468 -0.86954 -1.01312 -3.11537 1.13989 1.10241 -0.99983 -3.02776 3.13253 1.03029 -0.99764 0.74996 -1.35173 2.90968 2.86167 0.75998 -1.26179 -1.37512 2.80637 0.78460 0.98551 3.09286 -1.16727 3.12091 -1.05492 0.96813 -1.11455 0.99280 3.01585 0.09662 -3.06714 -3.11587 0.00355 3.09249 -0.05943 0.02031 -3.13161 -0.24263 2.92099 1.86394 -1.25562 -2.41265 0.75097 -0.01669 3.12166 3.10363 -0.04120 -0.03116 3.11092 3.12073 -0.02038 0.00595 -3.12673 -3.13237 0.01813 0.01710 -3.13386 -3.12500 0.00722 -2.87024 0.26272 0.27186 -2.87837 1.57527 -0.59539 -2.69162 -1.55673 2.55580 0.45957 -1.06400 3.12922 1.04759 1.13827 -0.95169 -3.03332 -3.09938 1.09385 -0.98779 -0.90336 -2.98891 1.22454 -3.06762 1.13002 -0.93972 1.19092 -0.89463 -2.96437 -2.28143 1.89543 -0.17147 0.86843 -1.23789 2.97839 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00005 0.00005 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00022 0.00019 0.00004 0.00004 -0.00003 0.00003 0.00004 -0.00004 0.00004 0.00005 -0.00003 -0.00004 -0.00004 -0.00003 0.00002 0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00042 -0.00033 -0.00048 -0.00040 -0.00045 -0.00037 -0.00036 -0.00048 -0.00043 -0.00033 -0.00045 -0.00040 -0.00038 -0.00050 -0.00045 -0.00001 0.00010 0.00001 0.00004 0.00015 0.00006 0.00003 0.00014 0.00005 0.00029 0.00028 0.00028 0.00031 0.00030 0.00029 0.00036 0.00034 0.00034 0.00000 0.00000 0.00005 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00006 0.00052 0.00058 0.00053 0.00055 0.00061 0.00057 0.00056 0.00062 0.00058 0.00010 0.00014 0.00015 0.00008 0.00012 0.00013 0.00008 0.00013 0.00013 -0.00019 -0.00010 -0.00009 -0.00018 -0.00009 -0.00008 -0.00019 -0.00010 -0.00009 -0.00008 -0.00011 -0.00011 -0.00011 -0.00015 -0.00014 -0.00014 -0.00018 -0.00017 0.00054 0.00046 0.00047 0.00039 -0.00018 -0.00023 -0.00010 -0.00014 -0.00021 -0.00013 -0.00024 -0.00016 -0.00025 -0.00017 -0.00025 -0.00026 -0.00033 -0.00033 -0.00033 -0.00063 -0.00029 -0.00059 -0.00018 -0.00032 -0.00018 -0.00032 0.00046 0.00061 0.00078 0.00093 0.00081 0.00043 0.00049 0.00011 -0.00126 -0.00131 -0.00112 -0.00142 -0.00146 -0.00127 0.00043 0.00047 0.00039 0.00040 0.00044 0.00036 0.00036 0.00040 0.00032 -0.00008 -0.00011 -0.00012 -0.00014 -0.00017 -0.00018 -0.00022 -0.00026 -0.00026 -0.00119 -0.00107 -0.00096 -0.00083 -0.00071 -0.00060 2.39971 2.25650 2.97543 2.95401 2.93437 2.95299 2.98847 2.91781 2.10472 2.96379 2.94724 2.81164 2.92042 2.09593 2.09109 2.91366 2.09006 2.08912 2.91502 2.09078 2.09348 2.69341 2.66762 2.09159 2.09201 2.88120 2.09809 2.09180 2.08251 2.08574 2.08858 2.67470 2.08431 2.07926 2.08654 2.68796 2.06631 2.66997 2.07138 2.72251 2.83910 2.89923 2.94059 2.92717 2.08468 2.89810 2.09128 2.08972 2.08358 2.08932 2.08925 2.09068 2.08719 2.09160 2.08009 1.88524 1.87311 2.00898 1.94364 1.90324 1.85026 2.02412 1.93968 1.82438 1.98373 1.81334 1.85803 1.90617 2.01371 1.86256 1.94310 1.86942 1.86125 1.96958 1.90020 1.92156 1.90549 1.89819 1.86593 1.90862 1.92739 1.93044 1.90742 1.92266 1.86695 1.95918 1.90611 1.89612 1.93267 1.90040 1.86669 2.13416 2.09952 2.04731 1.95210 1.90675 1.92665 1.89798 1.92709 1.85015 1.98185 1.89661 1.93167 1.88783 1.91281 1.84762 1.96873 1.95695 1.90311 1.88833 1.87500 1.86728 2.13728 2.07888 2.06682 1.94265 1.94242 1.91888 1.89154 1.88350 1.88282 2.16159 2.06340 2.05814 2.16752 2.04920 2.06646 2.07296 2.05944 2.15079 2.03771 2.08254 2.16290 1.91691 1.98370 1.88535 1.92872 1.85524 1.88872 2.13943 2.06600 2.07772 1.93578 1.92078 1.93029 1.88911 1.90134 1.88530 1.95067 1.90719 1.96313 1.88518 1.88801 1.86623 1.95845 1.93658 1.88548 1.88166 1.91257 1.88798 3.15312 3.13912 -0.91415 3.06820 1.07060 -3.01163 0.97071 -1.02688 1.21688 -1.08396 -3.08155 0.94069 -1.17783 3.06509 2.99329 0.87478 -1.16549 -1.25413 2.91053 0.87027 -0.44545 2.76919 -2.50539 0.70925 1.70997 -1.35858 -1.21655 0.92055 2.98512 0.90475 3.04185 -1.17677 2.99914 -1.14694 0.91762 0.90487 -1.29907 2.92015 -3.09819 0.98105 -1.08291 -1.08619 2.99305 0.92909 -1.16330 3.02034 0.95709 2.79860 0.69905 -1.36419 0.81319 -1.28636 2.93358 -0.90548 -3.05585 1.19712 1.33832 -0.81204 -2.84226 -2.91636 1.21646 -0.81376 -0.84759 1.26444 -2.93366 -3.03257 -0.92055 1.16454 1.21711 -2.95405 -0.86897 -1.01303 -3.11523 1.14004 1.10249 -0.99971 -3.02763 3.13261 1.03041 -0.99751 0.74977 -1.35182 2.90959 2.86149 0.75990 -1.26187 -1.37532 2.80627 0.78450 0.98544 3.09275 -1.16738 3.12081 -1.05507 0.96799 -1.11469 0.99263 3.01568 0.09717 -3.06668 -3.11540 0.00394 3.09231 -0.05965 0.02021 -3.13175 -0.24284 2.92086 1.86370 -1.25578 -2.41290 0.75079 -0.01694 3.12141 3.10330 -0.04153 -0.03149 3.11029 3.12044 -0.02097 0.00577 -3.12705 -3.13255 0.01781 0.01756 -3.13325 -3.12422 0.00815 -2.86943 0.26315 0.27235 -2.87825 1.57401 -0.59670 -2.69274 -1.55814 2.55434 0.45829 -1.06357 3.12969 1.04798 1.13867 -0.95125 -3.03296 -3.09901 1.09425 -0.98747 -0.90344 -2.98902 1.22442 -3.06776 1.12984 -0.93990 1.19070 -0.89489 -2.96463 -2.28262 1.89436 -0.17243 0.86760 -1.23860 2.97779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000008 0.006481 0.001210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.239342e-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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 14 14 14 15 15 17 17 18 18 19 20 20 20 21 22 22 22 23 23 23 24 24 24 21 16 4 6 9 12 5 7 25 8 14 16 10 26 27 11 28 29 10 30 31 13 15 32 33 13 34 35 36 37 38 17 39 40 41 18 42 19 43 19 21 20 22 23 44 24 45 46 47 48 49 50 51 52 53 1.2698 1.1941 1.5746 1.5632 1.5528 1.5626 1.5814 1.5441 1.1138 1.5684 1.5596 1.4879 1.5454 1.1091 1.1066 1.5418 1.106 1.1055 1.5426 1.1064 1.1078 1.4253 1.4117 1.1068 1.1071 1.5247 1.1103 1.1069 1.102 1.1037 1.1052 1.4154 1.103 1.1003 1.1041 1.4224 1.0935 1.4129 1.0961 1.4408 1.5023 1.5342 1.5561 1.549 1.1032 1.5337 1.1067 1.1058 1.1026 1.1056 1.1056 1.1063 1.1045 1.1068 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 4 4 4 6 6 9 3 3 3 5 5 7 4 4 4 8 8 14 3 3 3 10 10 26 4 4 4 11 11 28 5 5 5 10 10 30 3 3 13 6 6 6 8 8 32 7 7 7 13 13 34 3 3 3 36 36 37 9 9 11 5 5 5 39 39 40 9 9 18 13 13 19 15 15 19 17 17 18 19 19 19 22 22 23 1 1 18 20 20 20 45 45 46 20 20 20 48 48 49 21 21 21 51 51 52 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 6 9 12 9 12 12 5 7 25 7 25 25 8 14 16 14 16 16 10 26 27 26 27 27 11 28 29 28 29 29 10 30 31 30 31 31 13 15 15 8 32 33 32 33 33 13 34 35 34 35 35 36 37 38 37 38 38 11 17 17 39 40 41 40 41 41 18 42 42 19 43 43 19 21 21 18 20 20 22 23 44 23 44 44 18 24 24 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 108.0137 107.3185 115.1088 111.3644 109.0476 106.0125 115.9765 111.1308 104.5286 113.6605 103.8989 106.4561 109.2135 115.3748 106.7182 111.3383 107.1092 106.6376 112.846 108.8751 110.0977 109.1771 108.7591 106.9092 109.3518 110.4325 110.6065 109.2878 110.1629 106.9673 112.2522 109.2144 108.6377 110.7328 108.884 106.9562 122.2832 120.2903 117.3011 111.8466 109.2502 110.3889 108.7476 110.4119 106.0056 113.5481 108.667 110.6792 108.1708 109.592 105.8601 112.8021 112.1264 109.0404 108.1965 107.4258 106.9842 122.457 119.109 118.4222 111.3006 111.2945 109.9443 108.3763 107.9194 107.8786 123.8553 118.2199 117.9222 124.1927 117.4081 118.399 118.7681 118.002 123.2299 116.7508 119.32 123.927 109.8267 113.6628 108.0237 110.5047 106.2918 108.2215 122.5859 118.3691 119.0432 110.9146 110.0515 110.5988 108.2387 108.9389 108.016 111.7669 109.2716 112.479 108.0112 108.1762 106.9281 112.1991 110.9773 108.0204 107.8117 109.5825 108.1742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A106 2 16 5 28 -1 180.6479 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 6 6 6 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 6 6 12 12 4 4 4 6 6 6 9 9 9 3 3 3 7 7 7 25 25 25 3 3 3 5 5 5 25 25 25 4 4 4 14 14 14 16 16 16 4 4 4 8 8 8 16 16 16 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 3 3 15 15 3 3 13 13 7 7 34 34 35 35 9 9 11 11 9 9 42 42 13 13 43 43 15 15 21 21 15 15 19 19 17 17 17 18 18 18 19 19 19 23 23 23 44 44 44 19 19 19 22 22 22 44 44 44 1 1 1 18 18 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 13 13 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 5 7 25 5 7 25 5 7 25 10 26 27 10 26 27 10 26 27 13 15 13 15 13 15 36 37 38 36 37 38 36 37 38 8 14 16 8 14 16 8 14 16 11 28 29 11 28 29 11 28 29 10 30 31 10 30 31 10 30 31 39 40 41 39 40 41 39 40 41 8 32 33 8 32 33 8 32 33 13 34 35 13 34 35 13 34 35 6 32 33 6 32 33 6 32 33 11 17 11 17 18 42 18 42 9 17 9 17 9 17 19 43 19 43 19 21 19 21 18 20 18 20 17 20 17 20 1 24 1 24 22 23 44 22 23 44 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 51 52 53 51 52 -52.379 175.7924 61.3428 -172.5556 55.6159 -58.8338 69.7196 -62.109 -176.5586 53.8998 -67.4828 175.6185 171.502 50.1194 -66.7793 -71.8559 166.7615 49.8629 -25.4987 158.6818 -143.5206 40.6599 98.0 -77.8194 -69.6826 52.7709 171.059 51.8574 174.3109 -67.401 171.86 -65.6865 52.6016 51.8457 -74.4374 167.3116 -177.5152 56.2017 -62.0493 -62.236 171.4809 53.2299 -66.669 173.0368 54.8216 160.3299 40.0358 -78.1794 46.5718 -73.7224 168.0624 -51.8805 -175.087 68.5867 76.6813 -46.5252 -162.8515 -167.0953 69.6981 -46.6281 -48.5931 72.4136 -168.1172 -173.7852 -52.7785 66.6907 69.7029 -169.2905 -49.8213 -58.0477 -178.4974 65.3108 63.1636 -57.2861 -173.478 179.4808 59.0311 -57.1608 42.9695 -77.4483 166.7124 163.9616 43.5438 -72.2954 -78.7888 160.7933 44.9541 56.4658 177.2081 -66.8797 178.8152 -60.4424 55.4698 -63.8588 56.8835 172.7957 5.536 -175.7343 -178.5261 0.2036 177.1865 -3.4048 1.1636 -179.4278 -13.9016 167.3604 106.7961 -71.9419 -138.2346 43.0274 -0.9563 178.8581 177.8249 -2.3607 -1.7851 178.2426 178.8047 -1.1677 0.341 -179.1483 -179.4717 1.039 0.9798 -179.5569 -179.0494 0.4139 -164.4524 15.0527 15.5766 -164.9184 90.2564 -34.1131 -154.2183 -89.1939 146.4366 26.3313 -60.963 179.2911 60.0222 65.2181 -54.5278 -173.7966 -177.5811 62.6729 -56.5959 -51.7589 -171.2519 70.1609 -175.7618 64.7452 -53.842 68.2345 -51.2585 -169.8457 -130.7165 108.6003 -9.8245 49.7574 -70.9257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1.3464 -1.4956 -4.3763 4.8168 -162.0290 -145.4718 -150.5779 22.6118 -0.0118 1.1180 -9.3361 7.2211 2.1150 22.6118 -0.0118 1.1180 121.2928 -7.8645 15.1480 21.6170 -62.2432 -86.3970 -13.0839 0.9781 -16.3507 51.5908 -9974.6420 -2369.1627 -949.0998 486.5667 114.3597 -13.7437 -8.9921 -33.9985 -10.8375 -2154.2141 -1844.3188 -582.3730 -24.8022 -17.8638 24.0428 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2414999999998 AuxInfo=1/0/N:22,23,24,14,12,10,11,7,8,6,17,15,16,20,21,13,19,18,9,4,5,3,2,1/E:(1,2)/CRV:11.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:53O1N1CCCCCCC3CCCC3CC3C2C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s3;s6s8;s7;s3;s9s11;s5;s9;s2s5;s13;s15;s17s18;s19;s1s18;s20;s20;s21;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s17;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4551747 0.1355577 0.1153212 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= 288 289 289 289 289 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 20503 NPrTT= 102969 LenC2= 17920 LenP2D= 55864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 288 288 288 288 289 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -983.818848774280 -983.924375641923 -0.105526867643 -984.224478388208 -0.300102746286 -983.026629142978 1.197849245231 -984.200524504547 -1.173895361569 -984.343117545659 -0.142593041112 -984.345252992394 -0.002135446735 -984.345569526169 -0.000316533775 -984.345666317927 -0.000096791758 -984.345678854064 -0.000012536137 -984.346039713082 -0.000360859018 -984.346051507653 -0.000011794571 -984.346049625322 0.000001882331 -984.346051768105 -0.000002142782 -984.346051829573 -0.000000061469 -984.346051830813 -0.000000001240 -984.346051831237 -0.000000000424 -984.346051831252 -0.000000000015 -984.346051831306 -0.000000000054 -984.346051831 19 9.802463040132e+02 -6.524236519293e+03 2.440685120831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 402653184 MDV= 402470283 LenX= 402470283 LenY= 402381038 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. 5.29719650e-01 -5.88402042e-01 -1.72177394e+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 8 7 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 0.021415379 -0.024192831 0.071212038 -0.045859376 0.064954849 0.040356197 0.001532356 -0.001370432 0.006719861 0.004498689 0.005247676 0.004460692 -0.006108551 0.003573829 0.008493808 0.004565392 -0.005019641 0.001353574 -0.004609464 0.004932477 -0.002168697 -0.005849024 -0.004455257 0.007715736 -0.006837605 -0.000959406 0.000822963 -0.001087403 -0.008179256 -0.000641364 -0.005013870 0.012164515 -0.001064369 -0.005331810 -0.002871273 -0.006553470 0.000608280 0.006541435 -0.001325756 -0.002022220 -0.005135258 -0.011965273 0.000264828 -0.006046397 -0.000220670 0.044626663 -0.062101604 -0.039240638 0.002174533 -0.002443725 0.000249571 -0.002295162 -0.004068726 0.001019010 0.008279252 0.002784403 0.001124743 0.005187144 -0.006892792 0.000841523 -0.016108676 0.020979463 -0.057710203 0.002937871 -0.000283181 0.006942138 0.004664149 0.001424174 -0.002756522 0.010465119 -0.010201339 -0.009324149 -0.001900090 -0.001568960 -0.007269317 -0.000903385 0.001424911 0.000632146 -0.001769814 -0.000408927 -0.000751128 0.000241017 -0.000276581 0.001133916 0.000455489 -0.000077828 0.001738815 -0.000657229 0.001139216 -0.001088613 0.001802756 0.000685312 -0.001092797 -0.000348426 0.001055108 -0.000156689 -0.000074774 -0.000507093 0.000120270 -0.000989843 -0.001254995 -0.001361084 0.000665343 -0.000485487 0.001406593 0.005171090 -0.003393751 -0.002874305 0.001130946 0.002370311 -0.003784177 0.005527848 -0.004115613 0.000519664 0.000977089 0.004400072 -0.002095859 -0.006689969 0.002625350 0.001189964 -0.005088751 -0.000437796 0.002899982 0.000349829 -0.001893267 0.000356126 -0.000548054 0.005027622 -0.000336867 -0.006108223 0.005902296 -0.001306081 -0.004128305 0.005386053 -0.002261159 0.006704922 0.002145188 0.000270152 -0.001480411 -0.002427395 0.003608751 -0.000500900 -0.004184250 -0.005481584 0.006565230 0.001905241 0.000886591 -0.004211255 0.005047116 -0.000457871 -0.000350763 0.005409712 -0.002695045 -0.005616377 -0.000180876 -0.003056228 0.001678517 -0.001692393 0.002965092 0.071212038 0.013248238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -984.369709500792 -984.369729841789 -0.000020340998 -984.369729888640 -0.000000046851 -984.369729931701 -0.000000043061 -984.369729978077 -0.000000046376 -984.369729984886 -0.000000006809 -984.369729985398 -0.000000000512 -984.369729985399 -0.000000000001 -984.369729985444 -0.000000000045 -984.369729985 9 9.790684915782e+02 -6.475627268445e+03 2.417149950016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 402653184 MDV= 402470283 LenX= 402470283 LenY= 402381038 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.749111 -14.011697 -9.988784 -9.961680 -9.943246 -9.934659 -9.924486 -9.923435 -9.921809 -9.919714 -9.919337 -9.914516 -9.913280 -9.909346 -9.909346 -9.906482 -9.905809 -9.903975 -9.903090 -9.899064 -9.898381 -9.896387 -9.879777 -9.872219 -0.943458 -0.837609 -0.806725 -0.782815 -0.745931 -0.734583 -0.716086 -0.702378 -0.686697 -0.659915 -0.655701 -0.636721 -0.626315 -0.606425 -0.590898 -0.578440 -0.567179 -0.547784 -0.526634 -0.507851 -0.499955 -0.473671 -0.460247 -0.444577 -0.434863 -0.433483 -0.415657 -0.409841 -0.404552 -0.398244 -0.394617 -0.391512 -0.387299 -0.382478 -0.379098 -0.377234 -0.372083 -0.360156 -0.358060 -0.353730 -0.346414 -0.344085 -0.340318 -0.334508 -0.329449 -0.327286 -0.323013 -0.317448 -0.316772 -0.313372 -0.303324 -0.301624 -0.296614 -0.295321 -0.291124 -0.286822 -0.285513 -0.282964 -0.277002 -0.267061 -0.263329 -0.226911 -0.217613 -0.194469 -0.089998 -0.043709 -0.012783 -0.010342 -0.006890 0.045400 0.063980 0.069555 0.076682 0.083650 0.086640 0.089408 0.095680 0.101053 0.103305 0.109378 0.113936 0.118059 0.121415 0.123936 0.125930 0.129269 0.129967 0.133339 0.137152 0.141289 0.149596 0.151609 0.152705 0.160506 0.164408 0.167517 0.170353 0.173123 0.177690 0.179940 0.182898 0.186337 0.188900 0.190858 0.192614 0.197244 0.201062 0.204978 0.206290 0.210823 0.214526 0.223768 0.227137 0.233364 0.242353 0.247789 0.249031 0.251154 0.257009 0.258345 0.262284 0.271452 0.275144 0.283307 0.285426 0.292664 0.300254 0.300841 0.304360 0.312281 0.318692 0.320913 0.324146 0.332292 0.334289 0.341533 0.347195 0.352966 0.356048 0.359835 0.362668 0.370873 0.378508 0.383421 0.387200 0.391488 0.398452 0.401566 0.414351 0.415980 0.423542 0.426743 0.432086 0.435166 0.445394 0.452400 0.454775 0.461069 0.466698 0.470563 0.481985 0.482875 0.489115 0.499022 0.505951 0.526202 0.529457 0.531448 0.539787 0.547481 0.551435 0.571288 0.577836 0.582256 0.585627 0.601769 0.612805 0.620613 0.627414 0.633515 0.643989 0.655971 0.666212 0.685533 0.692233 0.699961 0.726094 0.743711 0.783229 0.785901 0.796380 0.821226 0.829636 0.852144 0.861427 0.876519 0.882945 0.903871 0.914078 0.919170 0.932676 0.937485 0.956585 0.961722 0.975364 0.983338 1.004051 1.025016 1.030808 1.036402 1.051578 1.057843 1.061023 1.072979 1.082257 1.097364 1.103788 1.106275 1.107840 1.113799 1.116949 1.124777 1.129006 1.149571 1.151554 1.161591 1.166894 1.172250 1.180148 1.186977 1.207846 1.214524 1.240891 1.246737 1.259284 1.274395 1.291768 1.305822 1.315704 1.329223 1.357027 1.380358 1.408864 1.416892 1.441937 1.465156 1.496317 1.513171 1.553368 1.708438 22.339957 22.500033 22.533933 22.562174 22.573629 22.587247 22.608934 22.612689 22.621031 22.639840 22.644980 22.651865 22.663460 22.673802 22.684480 22.697006 22.699477 22.715124 22.757633 22.775975 22.800379 22.835163 31.499015 41.557697 29.116881 22.047742 15.956248 15.958790 15.947094 15.958613 15.953532 15.957451 15.954450 15.953221 15.952743 15.957174 15.951695 15.957376 15.956270 15.956935 15.955680 15.956254 15.951905 15.954503 15.958299 15.955339 15.956836 15.956978 2.616600 2.114436 1.421853 1.458125 1.446903 1.394492 1.421361 1.474333 1.493795 1.477812 1.560114 1.371434 1.393802 1.347631 1.439674 1.418150 1.443269 1.432339 1.451679 1.372224 1.415735 1.102591 1.469915 1.154016 0.951468 1.202858 1.256798 1.114566 1.133141 1.122779 1.080691 1.197926 1.162449 1.118689 1.106428 1.084224 1.215741 1.084725 1.311514 1.277631 1.221506 1.219137 1.216901 1.569582 1.097837 1.304946 1.218277 1.266980 1.350403 1.420138 1.372315 1.423281 1.474269 1.440833 1.333769 1.395374 1.300594 1.353727 1.285234 1.524746 1.491725 1.270266 1.349138 2.337343 1.790000 1.445087 1.806680 1.779833 1.751424 1.242697 1.169332 1.205043 1.122428 1.391917 1.159675 1.184404 1.102409 1.110354 1.135472 1.177532 1.150601 1.133046 1.149120 1.132553 1.070509 1.232679 1.187977 1.015492 1.185873 1.310538 1.246075 1.212225 1.385197 1.363424 1.205385 1.151651 1.297645 1.225991 1.274616 1.233432 1.259073 1.380613 1.268097 1.159475 1.187945 1.367206 1.390608 1.220296 1.293566 1.437491 1.229744 1.412603 1.592941 1.411198 1.557519 1.274355 1.563871 1.527013 1.459439 1.464903 1.412540 1.865742 1.507728 1.484789 1.584233 1.505922 1.402570 1.467428 1.465232 1.709928 1.660938 1.547889 1.872758 1.538012 1.691802 1.540965 1.803263 1.726292 1.768235 1.962516 2.192289 2.141853 1.982744 1.928820 2.431680 1.863893 2.250519 1.833335 2.042524 2.120716 1.994911 2.321889 2.126870 2.145424 1.977802 2.231062 2.138364 1.835538 2.139340 2.004425 1.743520 2.252874 2.147247 2.095237 2.064639 2.242539 2.061391 1.965855 1.910577 1.919592 1.990900 1.933462 2.196854 1.888374 2.025836 1.978915 2.058585 2.136770 2.393100 3.054486 2.587012 2.206768 2.053331 2.007078 1.853676 1.902742 2.290799 2.048152 2.603208 2.699710 2.641637 2.453932 2.150407 2.461592 2.996453 2.950257 2.932889 3.024571 2.634139 2.843333 3.019938 2.862101 2.864015 3.060222 2.928493 2.856967 2.925648 3.052609 3.097003 2.911086 2.810793 2.840488 2.841227 2.777432 2.802264 2.758872 2.700221 2.622428 2.762626 2.766137 2.698532 2.743721 2.838931 2.698191 2.680535 2.825369 2.867638 2.892539 2.790894 2.861509 2.907993 2.790837 2.860957 3.014256 2.871324 2.764357 2.833914 2.974768 2.881469 2.871185 3.123718 3.526663 2.900896 2.960399 3.084578 3.098338 3.122061 3.148434 3.306683 5.118334 57.413496 57.417746 57.412992 57.413534 57.411340 57.412967 57.387422 57.400803 57.399720 57.401521 57.397414 57.404558 57.400924 57.406834 57.380720 57.383241 57.386994 57.392267 57.400915 57.407136 57.404662 57.389349 80.059520 105.843720 9.790684915782D+02 PT23447.400S Wed Dec 6 02:35:38 2017 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 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 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 1.13247 0.85917 0.97696 0.84960 1.13043 1.11915 1.14815 0.35547 0.35222 0.23287 1.16032 0.82968 0.94403 0.72623 0.89850 0.97048 0.88754 0.19297 0.17687 0.19667 1.17431 0.81372 0.71459 0.59566 0.86315 0.86898 0.86214 0.00159 -0.04212 -0.08578 1.17432 0.81394 0.71321 0.66175 0.83991 0.87378 0.90161 -0.01116 0.01705 0.15468 1.17432 0.81380 0.72680 0.55331 0.87417 0.85301 0.87612 -0.03711 -0.05726 -0.09324 1.17428 0.81412 0.72079 0.65682 0.88083 0.88519 0.90100 0.09568 0.14415 0.20576 1.17422 0.81409 0.71501 0.67912 0.88763 0.88818 0.90461 0.16290 0.15052 0.17463 1.17429 0.81413 0.72204 0.65747 0.91369 0.85206 0.89827 0.18396 0.08237 0.18686 1.17433 0.81362 0.74829 0.44622 0.90764 0.91920 0.78030 -0.09826 -0.19080 0.20004 1.17425 0.81417 0.71914 0.64118 0.86376 0.89009 0.91921 0.06657 0.15497 0.21113 1.17422 0.81412 0.71939 0.66093 0.87400 0.89647 0.92054 0.12190 0.17348 0.24062 1.17421 0.81412 0.72146 0.73071 0.93045 0.92388 0.87109 0.22231 0.25278 0.15419 1.17433 0.81370 0.75053 0.42594 0.92437 0.91468 0.76881 -0.11472 -0.13883 0.20504 1.17419 0.81420 0.72116 0.73739 0.92538 0.93639 0.86972 0.21221 0.24205 0.14493 1.17429 0.81381 0.74522 0.57800 0.92193 0.94548 0.78247 0.09127 0.25524 0.26766 1.17462 0.81344 0.78221 0.34773 0.83356 0.88237 0.81986 0.21894 0.19555 0.22759 1.17428 0.81380 0.74394 0.59362 0.92880 0.93834 0.78350 0.14176 0.24720 0.25607 1.17427 0.81370 0.74930 0.44982 0.91972 0.91673 0.80324 -0.02648 -0.13231 0.20427 1.17436 0.81374 0.75222 0.43064 0.91627 0.91585 0.76855 -0.12809 -0.30706 0.19904 1.17427 0.81405 0.71944 0.61909 0.87269 0.89865 0.86534 0.12878 0.12572 0.01695 1.17456 0.81365 0.79147 0.38531 0.80247 0.79643 0.89191 0.15480 0.15775 0.03088 1.17423 0.81428 0.72727 0.68981 0.92830 0.90071 0.89087 0.22140 0.19777 0.17115 1.17424 0.81427 0.72744 0.68594 0.92277 0.91076 0.88507 0.22128 0.21619 0.15766 1.17419 0.81421 0.73133 0.69020 0.92334 0.92509 0.90263 0.22003 0.21957 0.17697 0.50842 0.26313 0.51282 0.26074 0.51778 0.28391 0.51367 0.24036 0.51638 0.26117 0.51423 0.26572 0.51237 0.26162 0.51297 0.27323 0.51602 0.27015 0.51005 0.25338 0.51243 0.25957 0.52077 0.27114 0.51547 0.25061 0.51599 0.25117 0.51465 0.23619 0.51636 0.26562 0.51322 0.25335 0.51998 0.24083 0.52076 0.23056 0.51433 0.26533 0.51614 0.27144 0.51511 0.26464 0.51261 0.24578 0.51550 0.26442 0.51493 0.26173 0.51555 0.26626 0.50716 0.24355 0.50716 0.24302 0.50772 0.23626 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 O N 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 -0.156508 0.016715 0.233762 -0.139099 0.316067 -0.478600 -0.550918 -0.485126 0.299424 -0.454463 -0.595655 -0.795177 0.276157 -0.777625 -0.575359 -0.295868 -0.621307 0.127746 0.464483 -0.234989 0.000775 -0.715789 -0.715624 -0.777561 0.228453 0.226444 0.198313 0.245967 0.222445 0.220047 0.226015 0.213795 0.213826 0.236572 0.228002 0.208094 0.233919 0.232840 0.249156 0.218016 0.233421 0.239195 0.248683 0.220333 0.212416 0.220243 0.241610 0.220078 0.223339 0.218191 0.249285 0.249818 0.256023 0.00000 -9.93466 -9.92449 -9.92343 -9.92181 -9.91971 -9.91934 -9.91452 -9.91328 -9.90935 -9.90935 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0.20106 0.20498 0.20629 0.21082 0.21453 0.22377 0.22714 0.23336 0.24235 0.24779 0.24903 0.25115 0.25701 0.25834 0.26228 0.27145 0.27514 0.28331 0.28543 0.29266 0.30025 0.30084 0.30436 0.31228 0.31869 0.32091 0.32415 0.33229 0.33429 0.34153 0.34720 0.35297 0.35605 0.35983 0.36267 0.37087 0.37851 0.38342 0.38720 0.39149 0.39845 0.40157 0.41435 0.41598 0.42354 0.42674 0.43209 0.43517 0.44539 0.45240 0.45477 0.46107 0.46670 0.47056 0.48198 0.48288 0.48911 0.49902 0.50595 0.52620 0.52946 0.53145 0.53979 0.54748 0.55144 0.57129 0.57784 0.58226 0.58563 0.60177 0.61280 0.62061 0.62741 0.63351 0.64399 0.65597 0.66621 0.68553 0.69223 0.69996 0.72609 0.74371 0.78323 0.78590 0.79638 0.82123 0.82964 0.85214 0.86143 0.87652 0.88294 0.90387 0.91408 0.91917 0.93268 0.93749 0.95658 0.96172 0.97536 0.98334 1.00405 1.02502 1.03081 1.03640 1.05158 1.05784 1.06102 1.07298 1.08226 1.09736 1.10379 1.10627 1.10784 1.11380 1.11695 1.12478 1.12901 1.14957 1.15155 1.16159 1.16689 1.17225 1.18015 1.18698 1.20785 1.21452 1.24089 1.24674 1.25928 1.27439 1.29177 1.30582 1.31570 1.32922 1.35703 1.38036 1.40886 1.41689 1.44194 1.46516 1.49632 1.51317 1.55337 1.70844 22.33996 22.50003 22.53393 22.56217 22.57363 22.58725 22.60893 22.61269 22.62103 22.63984 22.64498 22.65187 22.66346 22.67380 22.68448 22.69701 22.69948 22.71512 22.75763 22.77597 22.80038 22.83516 31.49901 41.55770 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 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O N 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 -0.239549 -0.012774 0.215341 -0.116708 0.290299 -0.466173 -0.546896 -0.464112 0.288326 -0.450070 -0.595166 -0.784416 0.302933 -0.758315 -0.566073 -0.275258 -0.597684 0.155875 0.381305 -0.195862 0.074960 -0.702477 -0.725186 -0.798539 0.214133 0.219366 0.195387 0.243241 0.221153 0.219264 0.220777 0.214410 0.208814 0.239466 0.234249 0.213952 0.230263 0.233891 0.244162 0.221854 0.234593 0.235987 0.236523 0.254348 0.203125 0.212595 0.252681 0.220965 0.223460 0.200182 0.238420 0.235390 0.263566 0.00000 -4.74662909e-01 -1.05374256e+00 -1.13741067e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2065 -2.6783 -2.8910 4.1215 -180.1520 -139.6640 -147.6874 19.4849 6.0987 -3.9580 -24.3175 16.1704 8.1471 19.4849 6.0987 -3.9580 -33.4997 -41.3349 46.3126 27.0849 -60.0546 -63.7253 -8.0858 -14.8289 5.6375 30.8961 -10771.6092 -2633.9170 -857.7199 449.3745 102.0267 -201.4645 -28.1104 -56.9198 -22.2667 -2150.3242 -1814.4111 -598.5269 -92.1411 13.0558 -49.1586 0 -984.36973 5.263E-9 1.58E-5 -18.0794953,12.0223323,6.0571631,14.486536,4.5342187,-2.9426708 C01 [X(C22H29N1O1)] -0.4746629 -1.0537426 -1.1374107 @ -0.000003920 0.000012619 0.000006671 -0.000026377 0.000019910 0.000013649 -0.000010443 0.000010434 0.000009718 0.000020880 0.000021230 -0.000017628 -0.000020449 0.000007108 -0.000007823 -0.000004207 -0.000001672 -0.000015970 -0.000005086 0.000001508 0.000013599 0.000007951 -0.000011803 -0.000008681 0.000015381 -0.000013445 0.000012736 -0.000003027 0.000003907 -0.000018282 0.000000080 0.000003610 -0.000000770 0.000017208 0.000000971 -0.000017998 0.000013016 -0.000004339 0.000004181 0.000012068 0.000002049 0.000006660 -0.000037255 -0.000031797 -0.000004522 0.000046386 -0.000017851 -0.000007781 -0.000012087 0.000007833 0.000002760 -0.000000869 0.000104604 -0.000004605 -0.000033365 -0.000047969 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-0.000002676 -0.000002782 0.000004686 -0.000000520 -0.000006273 0.000000308 0.000002099 0.000000839 0.000008573 -0.000001493 0.000001705 0.000009789 0.000005250 0.000000039 0.000006779 0.000001499 -0.000005024 0.000004169 -0.000007624 0.000005682 0.000006464 -0.000011464 -0.000008797 -0.000009311 294.2414999999998 AuxInfo=1/0/N:22,23,24,14,12,10,11,7,8,6,17,15,16,20,21,13,19,18,9,4,5,3,2,1/E:(1,2)/CRV:11.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:53O1N1CCCCCCC3CCCC3CC3C2C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s3;s6s8;s7;s3;s9s11;s5;s9;s2s5;s13;s15;s17s18;s19;s1s18;s20;s20;s21;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s17;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000220345 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:22,23,24,14,12,10,11,7,8,6,17,15,16,20,21,13,19,18,9,4,5,3,2,1/E:(1,2)/CRV:11.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:53O1N1CCCCCCC3CCCC3CC3C2C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s3;s6s8;s7;s3;s9s11;s5;s9;s2s5;s13;s15;s17s18;s19;s1s18;s20;s20;s21;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s17;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27681.inp" -scrdir="/scratch/" chk=000220345-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 000220345 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 16 14 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 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 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 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 (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| 0.000226 0.000060 0.038780 0.011710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.123652e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2095.0391295958 298 692 298 88 88 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 53 53 53 1.00e+00 60 F C22H29NO 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 0 294.2414999999998 AuxInfo=1/0/N:22,23,24,14,12,10,11,7,8,6,17,15,16,20,21,13,19,18,9,4,5,3,2,1/E:(1,2)/CRV:11.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,23.1,24.1/rA:53O1N1CCCCCCC3CCCC3CC3C2C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s4;s5;s3;s6s8;s7;s3;s9s11;s5;s9;s2s5;s13;s15;s17s18;s19;s1s18;s20;s20;s21;s4;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s12;s12;s12;s14;s14;s14;s15;s17;s20;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4551747 0.1355577 0.1153212 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= 20503 NPrTT= 102969 LenC2= 17920 LenP2D= 55864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 2.70D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 288 288 288 288 289 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -983.864234241711 -983.924181140537 -0.059946898826 -984.190606330916 -0.266425190379 -981.457994647361 2.732611683555 -983.964720572454 -2.506725925093 -984.305471002292 -0.340750429838 -984.359601670147 -0.054130667855 -984.367988992486 -0.008387322339 -984.369273574274 -0.001284581788 -984.369493317825 -0.000219743551 -984.369496237233 -0.000002919408 -984.369763222554 -0.000266985321 -984.369772980348 -0.000009757794 -984.369769972283 0.000003008066 -984.369773542738 -0.000003570456 -984.369773624569 -0.000000081830 -984.369773629695 -0.000000005126 -984.369773629779 -0.000000000084 -984.369773629837 -0.000000000059 -984.369773629839 -0.000000000001 -984.369773630 20 9.790681660402e+02 -6.475626867562e+03 2.417149798296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289144 IEndB= 289144 NGot= 402653184 MDV= 402469783 LenX= 402469783 LenY= 402380538 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652352 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= 770000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 4.78D+02 1.28D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.95D+02 2.50D+00. 159 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 3.91D-01 4.35D-02. 159 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 1.79D-04 8.51D-04. 78 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 1.83D-08 2.48D-05. 4 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 1.78D-12 1.14D-07. 2 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.10D-15 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 720 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.028 8.354 248.883 -4.057 2.597 170.613 508.613 39.905 465.185 -15.098 13.578 301.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12333.900S Wed Dec 6 03:27:17 2017 -18.74911 -14.01169 -9.98878 -9.96168 -9.94324 -9.93467 -9.92450 -9.92343 -9.92182 -9.91972 -9.91935 -9.91452 -9.91330 -9.90935 -9.90934 -9.90648 -9.90581 -9.90397 -9.90310 -9.89906 -9.89838 -9.89639 -9.87978 -9.87222 -0.94346 -0.83760 -0.80673 -0.78282 -0.74593 -0.73458 -0.71609 -0.70238 -0.68670 -0.65992 -0.65570 -0.63672 -0.62632 -0.60643 -0.59090 -0.57844 -0.56718 -0.54779 -0.52663 -0.50786 -0.49996 -0.47367 -0.46025 -0.44458 -0.43486 -0.43349 -0.41566 -0.40984 -0.40455 -0.39825 -0.39462 -0.39151 -0.38730 -0.38248 -0.37910 -0.37724 -0.37208 -0.36016 -0.35806 -0.35373 -0.34642 -0.34409 -0.34032 -0.33451 -0.32945 -0.32729 -0.32301 -0.31745 -0.31677 -0.31337 -0.30332 -0.30163 -0.29661 -0.29532 -0.29112 -0.28682 -0.28552 -0.28296 -0.27700 -0.26706 -0.26333 -0.22691 -0.21761 -0.19447 -0.09000 -0.04371 -0.01278 -0.01034 -0.00689 0.04539 0.06398 0.06955 0.07668 0.08365 0.08664 0.08941 0.09569 0.10105 0.10330 0.10937 0.11393 0.11805 0.12141 0.12394 0.12593 0.12926 0.12995 0.13334 0.13715 0.14129 0.14960 0.15161 0.15270 0.16050 0.16441 0.16751 0.17035 0.17312 0.17768 0.17994 0.18290 0.18634 0.18890 0.19086 0.19261 0.19724 0.20107 0.20498 0.20630 0.21082 0.21453 0.22376 0.22713 0.23336 0.24235 0.24780 0.24903 0.25115 0.25701 0.25833 0.26228 0.27145 0.27514 0.28330 0.28543 0.29265 0.30026 0.30083 0.30436 0.31227 0.31869 0.32092 0.32413 0.33225 0.33429 0.34152 0.34719 0.35297 0.35604 0.35982 0.36265 0.37086 0.37847 0.38338 0.38719 0.39147 0.39843 0.40154 0.41432 0.41599 0.42354 0.42673 0.43207 0.43516 0.44540 0.45236 0.45477 0.46102 0.46669 0.47053 0.48194 0.48288 0.48911 0.49901 0.50595 0.52619 0.52945 0.53144 0.53975 0.54747 0.55144 0.57129 0.57783 0.58226 0.58563 0.60177 0.61281 0.62060 0.62741 0.63351 0.64398 0.65596 0.66623 0.68552 0.69226 0.69994 0.72610 0.74369 0.78322 0.78588 0.79639 0.82123 0.82963 0.85214 0.86141 0.87652 0.88294 0.90387 0.91409 0.91918 0.93268 0.93747 0.95658 0.96172 0.97537 0.98336 1.00405 1.02501 1.03081 1.03640 1.05157 1.05781 1.06102 1.07299 1.08223 1.09736 1.10379 1.10626 1.10784 1.11380 1.11695 1.12478 1.12900 1.14956 1.15155 1.16158 1.16689 1.17225 1.18014 1.18697 1.20783 1.21452 1.24089 1.24677 1.25929 1.27440 1.29177 1.30583 1.31572 1.32923 1.35705 1.38037 1.40888 1.41690 1.44193 1.46517 1.49633 1.51319 1.55335 1.70843 22.33995 22.50003 22.53393 22.56218 22.57363 22.58725 22.60893 22.61269 22.62103 22.63984 22.64498 22.65187 22.66346 22.67379 22.68448 22.69701 22.69948 22.71512 22.75762 22.77596 22.80037 22.83515 31.49902 41.55770 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 O N 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 -0.239536 -0.012809 0.215600 -0.116876 0.290245 -0.466117 -0.546664 -0.464015 0.288031 -0.450256 -0.595279 -0.784571 0.303019 -0.758299 -0.566231 -0.275163 -0.597676 0.155831 0.381368 -0.195817 0.074936 -0.702437 -0.725151 -0.798545 0.214129 0.219360 0.195395 0.243194 0.221108 0.219266 0.220758 0.214433 0.208888 0.239485 0.234254 0.214025 0.230292 0.233935 0.244171 0.221858 0.234595 0.235993 0.236563 0.254355 0.203124 0.212590 0.252683 0.220964 0.223453 0.200172 0.238421 0.235387 0.263564 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 O N C C C C C C C C C C C C C C C C C C C C C C -0.239536 -0.012809 0.215600 0.097253 0.290245 -0.051363 -0.082362 -0.023991 0.288031 -0.026936 -0.121540 -0.106319 0.303019 -0.057675 -0.330238 -0.275163 -0.361113 0.155831 0.381368 0.058538 0.074936 -0.034040 -0.080563 -0.061173 0.00000 -5.65035163e-01 1.01593918e+00 1.13055509e+00 3.13028000e+02 8.35368734e+00 2.48883359e+02 -4.05693182e+00 2.59701239e+00 1.70613450e+02 -7.1205 0.0002 0.0003 0.0005 4.6544 13.4250 28.1373 34.9859 37.5526 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8837 34.9734 37.5149 84.7741 90.0175 99.7867 117.8808 123.2290 134.2801 144.7132 170.5061 179.0768 182.1850 186.5505 213.4345 218.5027 228.3173 236.5331 253.5785 260.5930 281.5978 301.4742 306.4407 321.7340 328.0492 335.9332 356.9774 370.5869 392.3727 403.8297 419.9432 436.3136 467.8975 476.5947 494.1531 520.6049 540.8008 554.5571 564.9400 575.1322 586.3334 632.2044 656.9801 687.4934 705.2186 711.2804 742.7450 760.6025 802.4749 829.2072 846.5594 867.7209 874.6632 897.8780 899.6785 908.8755 915.1548 919.5373 928.7101 946.5854 957.6578 958.1182 982.6923 988.0775 1012.2622 1018.8260 1024.6063 1043.8637 1065.0063 1080.3179 1087.3876 1102.0067 1109.7636 1116.1024 1128.8997 1136.0118 1153.5848 1167.6879 1188.9874 1194.7681 1199.3526 1213.3354 1221.6529 1230.1660 1260.8463 1267.6314 1284.7391 1288.7844 1293.2527 1306.8296 1327.2805 1331.7109 1334.7409 1338.8903 1341.1687 1351.9821 1366.5703 1368.0937 1371.5684 1380.1856 1383.0110 1387.0555 1394.5915 1396.9371 1449.8566 1452.6049 1456.7512 1461.0446 1461.8894 1463.4311 1466.7447 1468.2198 1469.5645 1474.3684 1483.3358 1483.7244 1488.0072 1489.7120 1492.6298 1495.4717 1542.7464 1582.3800 1613.5697 2173.5193 2938.5014 2961.0099 2972.4188 2972.9056 2975.4628 2984.2865 2984.6548 2988.6877 2991.6319 2998.4402 3003.7028 3022.3025 3033.2893 3034.3960 3039.1506 3051.9370 3055.0209 3062.6871 3072.6850 3073.7078 3075.0610 3075.4430 3092.5845 3098.1065 3098.1644 3119.1333 3122.0987 3128.4262 3159.1412 4.1262 3.4575 4.5347 3.7419 3.6827 3.8782 2.6949 4.1657 2.0182 1.7822 2.4980 2.0352 1.2392 1.8853 1.9605 2.0492 1.8489 2.3615 1.2427 1.8602 2.3236 2.4981 2.8438 2.8123 3.0305 3.0989 2.4419 4.6392 3.1182 2.9849 3.0779 3.0784 3.3830 3.0287 3.4114 3.0428 2.4129 5.0467 3.3371 4.7135 3.1434 3.3814 4.0828 4.3343 3.6782 3.9065 2.9101 3.0992 2.6038 1.9980 1.5899 2.3429 2.5652 1.7887 1.6197 2.0429 1.5479 1.2396 2.4933 1.8513 2.0794 1.3957 1.6281 2.0935 2.1117 1.8227 2.0146 2.0721 2.3519 1.8030 1.7590 2.0416 2.7037 2.3046 2.0708 2.1060 2.1173 2.5072 2.3856 1.6350 1.6287 2.2947 1.4890 1.9940 1.7931 3.0013 1.3831 1.3327 1.5467 1.4500 1.3693 1.5554 1.7464 1.5616 1.3542 1.4847 1.2688 1.3528 1.2219 2.7873 1.3278 1.7650 1.2469 1.5160 1.1202 1.0931 1.0806 1.0617 1.0594 1.0761 1.0585 1.0671 1.0707 1.0804 1.1614 1.0869 1.1530 1.0647 1.2388 1.4043 5.7499 7.8413 6.4300 12.6646 1.0823 1.0644 1.0357 1.0601 1.0361 1.0599 1.0378 1.0598 1.0416 1.0611 1.0369 1.0934 1.0976 1.0850 1.1012 1.1032 1.1019 1.0995 1.0963 1.0979 1.0993 1.0976 1.0995 1.0984 1.0987 1.0976 1.0996 1.0894 1.0879 0.0019 0.0025 0.0038 0.0158 0.0176 0.0228 0.0221 0.0373 0.0214 0.0220 0.0428 0.0385 0.0242 0.0387 0.0526 0.0576 0.0568 0.0778 0.0471 0.0744 0.1086 0.1338 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