Gaussian 09 GINC-KIMIK2035 CBGUSER 000103050 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 331.6871999999998 0 1 AuxInfo=1/0/N:19,15,13,11,9,7,5,4,6,8,10,24,25,22,23,12,18,20,14,17,16,21,1,2,3/CRV:12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:54ClO1O1CCCCCCCCCCC3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s1s14;s16;s15;s18;s3s17s20;s18;s20;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s19;s19;s19;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29670.inp" -scrdir="/scratch/" chk=000103050.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103050 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 35 16 16 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 34.9688527 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 18 18 19 19 19 20 20 22 22 23 23 24 24 25 17 16 21 5 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 14 42 43 15 44 45 16 17 19 46 47 18 21 20 22 48 49 50 21 23 24 51 25 52 25 53 54 1.733 1.2268 1.2259 1.5322 1.5309 1.0969 1.0969 1.5303 1.0971 1.0971 1.5328 1.0969 1.0971 1.5305 1.0966 1.0966 1.5327 1.0969 1.0969 1.5297 1.0968 1.0968 1.5303 1.0974 1.0974 1.5295 1.0968 1.0968 1.4911 1.0975 1.0973 1.5285 1.0969 1.0968 1.4951 1.3426 1.5204 1.0962 1.0962 1.4739 1.4869 1.3927 1.4008 1.0946 1.0947 1.0945 1.4728 1.401 1.3951 1.0868 1.3949 1.0868 1.3927 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 26 4 4 4 7 7 28 4 4 4 8 8 30 5 5 5 9 9 32 6 6 6 10 10 34 7 7 7 11 11 36 8 8 8 12 12 38 9 9 9 13 13 40 10 10 10 14 14 42 11 11 11 15 15 44 12 12 16 13 13 13 19 19 46 2 2 14 1 1 14 16 16 20 15 15 15 48 48 49 18 18 21 3 3 17 18 18 24 20 20 25 22 22 25 23 23 24 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 16 17 17 19 46 47 46 47 47 14 18 18 14 21 21 20 22 22 48 49 50 49 50 50 21 23 23 17 20 20 24 51 51 25 52 52 25 53 53 24 54 54 113.2758 109.112 109.1268 109.0782 109.2423 106.8016 113.3745 108.9553 109.0363 109.1949 109.2936 106.7743 113.2482 109.3428 108.9957 109.099 109.1521 106.8001 111.2069 109.4266 109.5415 109.659 109.7266 107.1923 113.2487 109.1177 109.1054 109.3111 109.0177 106.84 111.3269 109.6462 109.4895 109.4885 109.6383 107.1581 112.9522 108.8018 109.0076 109.7133 109.5618 106.6009 111.3212 109.4828 109.6489 109.6601 109.4885 107.1458 113.145 109.586 108.8435 110.7929 110.2675 103.7774 111.334 109.6523 109.497 109.6324 109.505 107.1248 114.3649 125.6888 119.9463 111.4898 109.8445 109.8871 109.2302 109.0581 107.2293 121.2517 120.1895 118.5588 122.5385 114.8087 122.6529 120.6549 119.4985 119.8466 110.9885 111.0142 110.2592 108.3137 108.0868 108.0722 120.4896 119.9403 119.5702 122.0038 120.2987 117.6975 120.0931 121.3247 118.5822 120.0567 121.3203 118.623 120.0417 119.971 119.9874 120.0217 119.9728 120.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 6 6 6 26 26 26 27 27 27 5 5 5 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 10 10 42 42 43 43 11 11 11 44 44 44 45 45 45 12 12 17 17 12 12 16 16 13 13 13 46 46 46 47 47 47 2 2 14 14 1 1 14 14 16 16 22 22 16 16 20 20 18 18 23 23 18 18 21 21 18 18 51 51 20 20 52 52 22 22 53 53 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 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 15 44 45 15 44 45 15 44 45 16 17 16 17 16 17 19 46 47 19 46 47 19 46 47 2 18 2 18 1 21 1 21 48 49 50 48 49 50 48 49 50 20 22 20 22 3 20 3 20 21 23 21 23 24 51 24 51 3 17 3 17 25 52 25 52 25 53 25 53 24 54 24 54 23 54 23 54 178.9414 57.1277 -59.0598 57.2305 -64.5833 179.2293 -59.1269 179.0594 62.8719 -179.4982 -57.6126 58.7985 -57.7683 64.1173 -179.4717 58.6347 -179.4797 -63.0686 -179.4825 -58.1846 59.0579 -57.8027 63.4952 -179.2623 58.6621 179.96 -62.7975 -176.922 61.083 -55.3116 61.0562 -60.9388 -177.3334 -55.3064 -177.3014 66.3041 178.6989 57.3895 -59.909 57.537 -63.7723 178.9292 -59.9497 178.741 61.4424 -179.6027 58.3144 -57.566 -57.7158 -179.7987 64.3208 58.7377 -63.3452 -179.2257 178.668 -59.9208 57.3606 -59.9306 61.4806 178.762 57.3627 178.7739 -63.9447 -177.0201 58.7947 -54.0677 -55.4502 -179.6354 67.5022 61.2551 -62.9301 -175.7926 178.6456 -59.855 57.4112 57.3378 178.8372 -63.8966 -59.9534 61.546 178.8122 -88.9325 91.0769 34.5912 -145.3995 148.9074 -31.0832 -178.6276 60.147 -57.5903 59.8614 -61.364 -179.1013 -57.3979 -178.6233 63.6394 -0.0494 179.9879 179.9418 -0.0209 -0.0316 -179.9955 179.9783 0.0143 -60.1901 60.3339 -179.9289 61.3924 -178.0836 -58.3465 178.2901 -61.1859 58.5513 -179.9541 0.0191 0.0091 179.9823 0.1064 -179.9628 -179.927 0.0038 0.009 179.9831 -179.9641 0.01 -179.9708 0.0147 0.0026 179.9881 179.9163 -0.0157 -0.0579 -179.99 -0.006 -179.9983 179.9683 -0.0239 -0.0193 179.9957 179.9948 0.0098 -0.0107 -179.9921 179.9818 0.0003 0.0233 -179.9952 -179.9917 -0.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 316 324 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 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112239 LenC2= 14834 LenP2D= 44976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.63D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 316 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00328 0.00336 0.00352 0.00359 0.00362 0.00368 0.00374 0.00390 0.00492 0.00572 0.00708 0.00996 0.01297 0.01507 0.01728 0.01865 0.01928 0.02091 0.02111 0.02116 0.02120 0.02163 0.02165 0.02173 0.03440 0.03447 0.03452 0.03463 0.03467 0.03475 0.03476 0.03544 0.03589 0.03867 0.04280 0.04455 0.04485 0.04718 0.04797 0.04804 0.04807 0.04807 0.04811 0.04815 0.04823 0.04858 0.04909 0.05433 0.05539 0.05624 0.08091 0.08364 0.08386 0.08427 0.08445 0.08455 0.08462 0.08467 0.08486 0.08490 0.09086 0.12066 0.12228 0.12254 0.12277 0.12283 0.12292 0.12293 0.12302 0.12312 0.12452 0.12922 0.15420 0.15994 0.16000 0.16000 0.16003 0.16016 0.16107 0.19200 0.21377 0.21883 0.21905 0.21909 0.21910 0.21912 0.21921 0.21966 0.22000 0.22030 0.22312 0.22595 0.23652 0.24511 0.24866 0.24990 0.25014 0.25125 0.25225 0.26511 0.27504 0.29165 0.29176 0.29240 0.29357 0.29387 0.29427 0.29454 0.29550 0.29904 0.30185 0.31939 0.32123 0.32843 0.33274 0.33864 0.33965 0.33973 0.33999 0.34006 0.34009 0.34021 0.34023 0.34026 0.34027 0.34032 0.34033 0.34038 0.34039 0.34040 0.34047 0.34052 0.34068 0.34097 0.34105 0.34114 0.34253 0.34278 0.34378 0.34671 0.34941 0.35181 0.35188 0.35261 0.35284 0.36581 0.41459 0.41868 0.45509 0.46005 0.46322 0.48264 0.55123 0.84837 0.92325 RFO step: Lambda=-1.07594607D-07. 1 2 0.00107819 0.00000049 0.00000020 0.00000010 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 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 3.42722 2.40327 2.39334 2.92026 2.92056 2.09813 2.09795 2.92025 2.09803 2.09802 2.92041 2.09739 2.09752 2.92023 2.09839 2.09809 2.91767 2.09707 2.09747 2.92056 2.09813 2.09815 2.94850 2.09304 2.09235 2.92022 2.09850 2.09821 2.84838 2.08673 2.08723 2.92141 2.09833 2.09824 2.84559 2.59852 2.91769 2.09625 2.09644 2.82171 2.82591 2.68711 2.67476 2.09114 2.09105 2.08949 2.82932 2.67426 2.66568 2.06820 2.66580 2.06811 2.67831 2.06918 2.06928 1.97964 1.90533 1.90748 1.90595 1.90714 1.85409 1.97522 1.90669 1.90887 1.90684 1.90807 1.85424 1.97186 1.90720 1.90803 1.90731 1.90984 1.85600 1.98075 1.90554 1.90702 1.90543 1.90739 1.85340 1.97101 1.90689 1.90838 1.90714 1.90883 1.85819 1.97630 1.90673 1.90856 1.90668 1.90775 1.85381 1.94939 1.91583 1.91295 1.90904 1.90164 1.87337 1.98075 1.90552 1.90698 1.90588 1.90708 1.85332 1.95066 1.88781 1.90110 1.89783 1.92203 1.90362 1.97712 1.90931 1.90807 1.90619 1.90553 1.85355 2.03934 2.17386 2.06955 1.97309 1.90505 1.90396 1.91231 1.91166 1.85395 2.08852 2.11902 2.07564 2.10297 2.00047 2.17974 2.10528 2.08738 2.09052 1.93749 1.93658 1.94724 1.87740 1.88105 1.88125 2.11076 2.09386 2.07856 2.13145 2.12639 2.02535 2.09581 2.06669 2.12069 2.09421 2.06675 2.12223 2.09594 2.09400 2.09325 2.09603 2.09308 2.09407 3.14149 1.01286 -1.00990 1.01197 -1.11666 -3.13942 -1.00908 -3.13771 1.12271 -3.11891 -0.99157 1.03311 -0.98974 1.13760 -3.12090 1.03147 -3.12438 -1.09969 -3.12109 -0.99134 1.02874 -0.99255 1.13720 -3.12590 1.02986 -3.12358 -1.10350 -3.13648 1.02039 -1.00695 1.01943 -1.10689 -3.13422 -1.00634 -3.13265 1.12320 3.13852 1.00932 -1.01278 1.00871 -1.12049 3.14060 -1.01151 -3.14071 1.12038 -3.11893 1.04373 -1.00972 -0.99276 -3.11328 1.11645 1.03497 -1.08555 -3.13900 -3.12664 -0.99633 1.02363 -0.99741 1.13290 -3.13034 1.02420 -3.12867 -1.10872 -3.13797 1.05657 -1.01030 -1.01353 -3.10217 1.11414 1.02943 -1.05922 -3.12609 3.13717 -1.01503 1.00792 1.00706 3.13805 -1.12219 -1.01315 1.11784 3.14079 -1.54793 1.56119 0.53481 -2.63925 2.61968 -0.55438 -3.13616 1.01401 -1.00477 1.01430 -1.11872 -3.13750 -1.00550 -3.13852 1.12590 -0.02272 3.11636 -3.13385 0.00522 0.01834 -3.11980 3.12694 -0.01120 -1.04720 1.03950 3.13756 1.08175 -3.11473 -1.01667 3.10891 -1.08757 1.01049 -3.14143 -0.00232 0.00272 -3.14135 0.01174 -3.12952 -3.13312 0.00880 -0.00504 3.13746 3.13904 -0.00165 -3.13833 0.00256 0.00080 -3.14149 -3.14146 -0.00020 -0.00076 3.14050 0.00125 -3.14049 -3.13945 0.00199 0.00044 -3.14142 -3.14043 0.00090 -0.00001 3.14143 -3.14145 0.00000 -0.00084 3.14090 3.14101 -0.00043 -0.00005 0.00000 0.00010 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00009 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00006 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00001 0.00004 -0.00007 0.00014 -0.00030 0.00016 0.00002 -0.00004 0.00001 0.00003 0.00005 -0.00007 0.00006 0.00003 -0.00009 0.00007 0.00007 -0.00014 0.00000 -0.00002 0.00002 -0.00006 -0.00003 0.00002 -0.00002 0.00004 0.00005 0.00009 -0.00003 -0.00006 -0.00008 0.00011 -0.00003 0.00002 -0.00018 0.00016 0.00002 -0.00019 0.00016 -0.00002 -0.00002 0.00004 -0.00001 -0.00003 0.00004 0.00015 0.00011 0.00007 0.00011 0.00007 0.00003 0.00012 0.00007 0.00004 0.00024 0.00025 0.00026 0.00028 0.00030 0.00031 0.00027 0.00028 0.00030 -0.00016 -0.00006 -0.00012 -0.00012 -0.00001 -0.00007 -0.00012 -0.00002 -0.00008 0.00041 0.00040 0.00045 0.00040 0.00039 0.00043 0.00040 0.00039 0.00043 0.00014 0.00002 0.00010 0.00003 -0.00008 -0.00001 0.00011 0.00000 0.00007 0.00014 0.00000 0.00016 0.00015 0.00001 0.00017 0.00016 0.00001 0.00017 -0.00093 -0.00085 -0.00089 -0.00083 -0.00075 -0.00079 -0.00090 -0.00082 -0.00086 -0.00016 0.00012 -0.00025 -0.00011 0.00017 -0.00021 -0.00014 0.00014 -0.00023 -0.00003 -0.00004 -0.00015 -0.00013 -0.00015 -0.00025 -0.00008 -0.00010 -0.00020 -0.00039 -0.00060 -0.00053 -0.00075 -0.00046 -0.00068 -0.00021 -0.00023 -0.00012 -0.00016 -0.00019 -0.00008 -0.00009 -0.00012 -0.00001 -0.00032 -0.00003 -0.00011 0.00018 -0.00013 0.00018 -0.00035 -0.00003 0.00008 -0.00001 0.00005 0.00006 -0.00002 0.00003 0.00002 -0.00006 -0.00001 0.00007 0.00014 -0.00022 -0.00016 -0.00006 0.00023 -0.00036 -0.00006 0.00013 0.00012 0.00006 0.00005 -0.00006 -0.00005 0.00000 0.00002 0.00030 0.00001 0.00032 0.00002 -0.00007 -0.00001 -0.00009 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 0.00004 0.00003 -0.00002 -0.00004 0.00001 0.00003 0.00001 0.00002 3.42698 2.40325 2.39345 2.92026 2.92059 2.09817 2.09799 2.92027 2.09806 2.09806 2.92043 2.09742 2.09754 2.92026 2.09844 2.09815 2.91770 2.09711 2.09751 2.92057 2.09816 2.09820 2.94838 2.09308 2.09239 2.92024 2.09854 2.09825 2.84865 2.08679 2.08722 2.92143 2.09838 2.09828 2.84560 2.59860 2.91775 2.09630 2.09648 2.82179 2.82615 2.68714 2.67471 2.09117 2.09108 2.08950 2.82928 2.67427 2.66577 2.06824 2.66589 2.06814 2.67828 2.06919 2.06929 1.97966 1.90535 1.90746 1.90597 1.90712 1.85409 1.97514 1.90674 1.90890 1.90689 1.90803 1.85423 1.97185 1.90721 1.90803 1.90732 1.90982 1.85601 1.98082 1.90557 1.90700 1.90546 1.90733 1.85335 1.97099 1.90690 1.90835 1.90715 1.90888 1.85816 1.97636 1.90675 1.90854 1.90673 1.90770 1.85375 1.94939 1.91579 1.91291 1.90917 1.90166 1.87328 1.98074 1.90559 1.90695 1.90591 1.90707 1.85327 1.95074 1.88778 1.90121 1.89757 1.92186 1.90389 1.97717 1.90925 1.90810 1.90618 1.90557 1.85347 2.03947 2.17356 2.06970 1.97311 1.90501 1.90396 1.91235 1.91171 1.85388 2.08858 2.11905 2.07555 2.10303 2.00054 2.17960 2.10528 2.08736 2.09054 1.93744 1.93655 1.94726 1.87737 1.88109 1.88130 2.11086 2.09383 2.07850 2.13137 2.12650 2.02532 2.09583 2.06651 2.12085 2.09423 2.06656 2.12239 2.09592 2.09397 2.09329 2.09602 2.09305 2.09412 -3.14154 1.01296 -1.00983 1.01208 -1.11659 -3.13939 -1.00896 -3.13764 1.12275 -3.11867 -0.99132 1.03338 -0.98945 1.13790 -3.12059 1.03174 -3.12409 -1.09939 -3.12126 -0.99140 1.02862 -0.99267 1.13719 -3.12597 1.02973 -3.12360 -1.10358 -3.13607 1.02079 -1.00650 1.01983 -1.10650 -3.13379 -1.00594 -3.13227 1.12363 3.13866 1.00934 -1.01268 1.00874 -1.12057 3.14059 -1.01140 -3.14072 1.12045 -3.11879 1.04373 -1.00956 -0.99261 -3.11327 1.11662 1.03512 -1.08554 -3.13883 -3.12757 -0.99717 1.02274 -0.99824 1.13215 -3.13112 1.02330 -3.12949 -1.10958 -3.13812 1.05669 -1.01056 -1.01364 -3.10201 1.11393 1.02929 -1.05907 -3.12632 3.13714 -1.01507 1.00778 1.00692 3.13790 -1.12244 -1.01323 1.11774 3.14059 -1.54831 1.56059 0.53428 -2.64000 2.61922 -0.55506 -3.13636 1.01378 -1.00489 1.01413 -1.11891 -3.13758 -1.00559 -3.13864 1.12588 -0.02304 3.11632 -3.13397 0.00540 0.01822 -3.11962 3.12660 -0.01123 -1.04712 1.03950 3.13761 1.08182 -3.11475 -1.01664 3.10893 -1.08764 1.01048 -3.14136 -0.00218 0.00250 -3.14151 0.01168 -3.12929 -3.13348 0.00874 -0.00490 3.13758 3.13910 -0.00160 -3.13840 0.00251 0.00081 -3.14147 -3.14116 -0.00019 -0.00045 3.14052 0.00118 -3.14050 -3.13954 0.00196 0.00041 -3.14145 -3.14048 0.00085 0.00004 3.14146 -3.14146 -0.00004 -0.00083 3.14093 3.14102 -0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000013 0.005199 0.001078 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.433880e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 18 18 19 19 19 20 20 22 22 23 23 24 24 25 17 16 21 5 6 26 27 7 28 29 8 30 31 9 32 33 10 34 35 11 36 37 12 38 39 13 40 41 14 42 43 15 44 45 16 17 19 46 47 18 21 20 22 48 49 50 21 23 24 51 25 52 25 53 54 1.8136 1.2718 1.2665 1.5453 1.5455 1.1103 1.1102 1.5453 1.1102 1.1102 1.5454 1.1099 1.11 1.5453 1.1104 1.1103 1.544 1.1097 1.1099 1.5455 1.1103 1.1103 1.5603 1.1076 1.1072 1.5453 1.1105 1.1103 1.5073 1.1042 1.1045 1.5459 1.1104 1.1103 1.5058 1.3751 1.544 1.1093 1.1094 1.4932 1.4954 1.422 1.4154 1.1066 1.1065 1.1057 1.4972 1.4152 1.4106 1.0944 1.4107 1.0944 1.4173 1.095 1.095 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 5 6 6 26 4 4 4 7 7 28 4 4 4 8 8 30 5 5 5 9 9 32 6 6 6 10 10 34 7 7 7 11 11 36 8 8 8 12 12 38 9 9 9 13 13 40 10 10 10 14 14 42 11 11 11 15 15 44 12 12 16 13 13 13 19 19 46 2 2 14 1 1 14 16 16 20 15 15 15 48 48 49 18 18 21 3 3 17 18 18 24 20 20 25 22 22 25 23 23 24 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 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 12 38 39 38 39 39 13 40 41 40 41 41 14 42 43 42 43 43 15 44 45 44 45 45 16 17 17 19 46 47 46 47 47 14 18 18 14 21 21 20 22 22 48 49 50 49 50 50 21 23 23 17 20 20 24 51 51 25 52 52 25 53 53 24 54 54 113.4252 109.1675 109.2905 109.2032 109.2712 106.2318 113.1715 109.2452 109.3701 109.254 109.3245 106.2403 112.9795 109.2746 109.3218 109.281 109.4257 106.3412 113.4887 109.1793 109.2643 109.1731 109.2851 106.1919 112.9303 109.2568 109.3419 109.2711 109.3679 106.4665 113.2338 109.2476 109.3524 109.245 109.3058 106.2156 111.6916 109.7688 109.604 109.3802 108.9557 107.3363 113.4884 109.1783 109.2618 109.1989 109.2675 106.1873 111.7645 108.1635 108.925 108.7374 110.1245 109.0693 113.2805 109.3953 109.3243 109.2165 109.1789 106.2005 116.8453 124.5531 118.5763 113.0497 109.1513 109.0888 109.5675 109.5299 106.2235 119.6634 121.4111 118.9253 120.4912 114.6185 124.89 120.6238 119.5981 119.7779 111.01 110.9578 111.5688 107.5668 107.7762 107.7875 120.9379 119.9695 119.0925 122.1232 121.8331 116.0438 120.0808 118.4125 121.5067 119.9892 118.4159 121.5949 120.0886 119.9772 119.9342 120.0938 119.9247 119.9815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 6 6 6 26 26 26 27 27 27 5 5 5 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 7 7 7 36 36 36 37 37 37 8 8 8 38 38 38 39 39 39 9 9 9 40 40 40 41 41 41 10 10 42 42 43 43 11 11 11 44 44 44 45 45 45 12 12 17 17 12 12 16 16 13 13 13 46 46 46 47 47 47 2 2 14 14 1 1 14 14 16 16 22 22 16 16 20 20 18 18 23 23 18 18 21 21 18 18 51 51 20 20 52 52 22 22 53 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 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 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 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 10 34 35 10 34 35 10 34 35 11 36 37 11 36 37 11 36 37 12 38 39 12 38 39 12 38 39 13 40 41 13 40 41 13 40 41 14 42 43 14 42 43 14 42 43 15 44 45 15 44 45 15 44 45 16 17 16 17 16 17 19 46 47 19 46 47 19 46 47 2 18 2 18 1 21 1 21 48 49 50 48 49 50 48 49 50 20 22 20 22 3 20 3 20 21 23 21 23 24 51 24 51 3 17 3 17 25 52 25 52 25 53 25 53 24 54 24 54 23 54 23 -180.0058 58.0325 -57.8632 57.9818 -63.9799 -179.8756 -57.816 -179.7777 64.3266 -178.7003 -56.813 59.193 -56.7078 65.1796 -178.8144 59.0991 -179.0135 -63.0075 -178.8256 -56.7998 58.9423 -56.8688 65.1569 -179.101 59.0064 -178.9679 -63.2258 -179.7073 58.4639 -57.6937 58.409 -63.4199 -179.5775 -57.659 -179.4878 64.3546 179.8239 57.8298 -58.0277 57.7948 -64.1993 179.9431 -57.9555 -179.9496 64.1929 -178.7017 59.8013 -57.8527 -56.8809 -178.3779 63.968 59.2993 -62.1977 -179.8517 -179.1432 -57.0852 58.6494 -57.1476 64.9103 -179.355 58.6825 -179.2596 -63.5249 -179.7922 60.5371 -57.8861 -58.0707 -177.7414 63.8354 58.982 -60.6887 -179.1119 179.7466 -58.1567 57.7498 57.7001 179.7968 -64.2967 -58.0491 64.0476 179.9541 -88.6896 89.4498 30.6426 -151.218 150.0967 -31.7639 -179.6887 58.0983 -57.5688 58.1149 -64.0981 -179.7653 -57.6108 -179.8237 64.5091 -1.3016 178.5542 -179.5566 0.2992 1.051 -178.7514 179.1606 -0.6418 -59.9999 59.5592 179.7691 61.9799 -178.461 -58.2511 178.1277 -62.3132 57.8966 -179.9909 -0.1329 0.156 -179.986 0.6726 -179.3083 -179.5146 0.5045 -0.2885 179.7632 179.8538 -0.0945 -179.8132 0.1465 0.046 -179.9943 -179.9925 -0.0115 -0.0437 179.9372 0.0718 -179.9369 -179.8774 0.1139 0.0253 -179.9899 -179.9332 0.0516 -0.0005 179.9908 -179.9915 -0.0002 -0.0483 179.9605 179.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.6871999999998 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.4971 -2.2053 0.0345 2.2609 -142.2934 -163.2591 -160.1865 20.5357 -3.7723 -5.6327 12.9530 -8.0128 -4.9401 20.5357 -3.7723 -5.6327 -393.3958 -95.9837 -2.1265 -22.5077 -154.2164 21.3363 -48.3946 -14.9365 -4.3068 34.6020 -33826.5709 -1997.3653 -773.2930 1275.1426 -695.3678 464.5234 -21.7963 -68.4756 26.1742 -6066.5486 -5990.6963 -484.8716 -105.8132 12.0051 65.6192 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 331.6871999999998 AuxInfo=1/0/N:19,15,13,11,9,7,5,4,6,8,10,24,25,22,23,12,18,20,14,17,16,21,1,2,3/CRV:12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:54ClO1O1CCCCCCCCCCC3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s1s14;s16;s15;s18;s3s17s20;s18;s20;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s19;s19;s19;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4972079 0.0384657 0.0368176 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= 281 284 284 284 284 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112239 LenC2= 14722 LenP2D= 44528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.85D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 279 283 283 283 283 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1464.15045769649 -1463.54831264594 0.602145050545 -1464.13300490228 -0.584692256336 -1462.37498171667 1.758023185614 -1464.66621562170 -2.291233905031 -1464.71647117932 -0.050255557627 -1464.78559620882 -0.069125029492 -1464.79644097558 -0.010844766764 -1464.79915210956 -0.002711133980 -1464.79942571055 -0.000273600986 -1464.79945162375 -0.000025913203 -1464.79945682993 -0.000005206181 -1464.79928835574 0.000168474193 -1464.79929006291 -0.000001707170 -1464.79928649061 0.000003572296 -1464.79929294578 -0.000006455173 -1464.79929315219 -0.000000206407 -1464.79929315706 -0.000000004871 -1464.79929315757 -0.000000000505 -1464.79929315768 -0.000000000112 -1464.79929315770 -0.000000000026 -1464.79929316 21 1.459845354854e+03 -7.561537277650e+03 2.571146931699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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. -1.95584462e-01 -8.67621983e-01 1.35699375e-02 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 17 8 8 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 0.014604433 0.030949411 0.000387695 0.032821460 -0.045405314 -0.028086641 -0.024646454 0.049923526 0.024876151 -0.000481285 -0.001343966 0.002265132 -0.003717247 0.001701862 -0.005342817 -0.001615657 0.001214807 -0.001760058 -0.004797269 -0.002855479 0.008631802 -0.001046526 -0.000206845 0.000806023 0.000980781 0.003829345 -0.011164575 0.005849849 -0.003313433 0.005603771 -0.001859226 -0.002566169 0.010947470 0.003819932 0.010656859 -0.013271640 0.001639943 0.002469710 -0.011126120 0.014536929 -0.023505620 -0.016275149 0.000170883 -0.001639959 0.005982124 -0.024218444 0.035809136 0.021848607 -0.020040823 -0.007168546 0.008989233 0.002487234 -0.009358601 -0.003364578 0.006902910 0.000197411 -0.001306484 -0.003433052 0.003938146 0.002800931 0.016006145 -0.028251108 -0.014781180 0.000093376 -0.011035375 -0.002769013 -0.008872266 0.005417001 0.005840056 -0.001086773 -0.012114495 -0.002475685 -0.010024884 0.003268944 0.005891276 0.000767174 -0.004041940 -0.007389341 0.000615558 0.007616991 -0.003453510 -0.000485862 -0.007441293 0.003386870 -0.000231634 0.004060101 0.007157415 -0.000497428 -0.007462869 0.003441771 -0.000710007 0.004097404 0.007292807 0.000888274 -0.004085376 -0.006975364 0.001293605 0.007261306 -0.003210436 0.000253736 -0.004346468 -0.007003666 0.001035829 0.007575664 -0.003707996 -0.001129810 -0.007113711 0.003146439 -0.000443369 0.004098239 0.006736244 -0.001065006 0.004595575 0.005524322 -0.001544456 -0.006320096 0.002233031 0.000719492 -0.004275797 -0.006534570 0.000820709 0.007076926 -0.003410099 -0.002071352 -0.008731046 0.000346555 0.000546023 0.008710888 0.001738912 -0.000311960 0.004332796 0.006577225 -0.000796777 -0.007173838 0.003560795 -0.000214617 0.007052591 -0.004030315 -0.001115319 -0.003734699 -0.007153148 0.000612486 0.003738669 0.006437879 -0.000165468 -0.006563341 0.003266871 0.008316367 -0.000221482 -0.000850571 0.006622643 -0.000568959 -0.003505584 0.002098080 0.007170160 0.000706692 -0.002421599 -0.005653542 -0.000192507 -0.005459276 -0.000264098 0.002716950 0.049923526 0.010414366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1464.81845159182 -1464.81851836498 -0.000066773165 -1464.81851675587 0.000001609111 -1464.81859642275 -0.000079666884 -1464.81859775061 -0.000001327858 -1464.81859291944 0.000004831171 -1464.81859983244 -0.000006912996 -1464.81859998687 -0.000000154432 -1464.81859998955 -0.000000002683 -1464.81859998967 -0.000000000122 -1464.81859998975 -0.000000000080 -1464.81859998976 -0.000000000011 -1464.81859999 12 1.458205646774e+03 -7.503342687609e+03 2.543038335435e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720102 -18.780236 -18.779690 -10.017835 -10.014787 -9.992883 -9.959069 -9.949653 -9.948379 -9.939694 -9.939383 -9.936618 -9.936592 -9.910372 -9.900295 -9.891439 -9.887532 -9.885251 -9.884427 -9.883759 -9.882896 -9.882371 -9.881981 -9.881737 -9.876349 -9.198848 -7.024622 -7.011507 -7.009932 -0.974853 -0.972279 -0.824638 -0.810607 -0.756073 -0.735761 -0.726077 -0.714897 -0.713708 -0.699130 -0.679696 -0.657322 -0.637555 -0.620064 -0.594922 -0.583218 -0.566823 -0.545343 -0.535480 -0.521905 -0.512887 -0.506610 -0.504120 -0.502575 -0.475622 -0.447045 -0.436858 -0.428684 -0.420142 -0.415586 -0.409987 -0.407684 -0.403171 -0.395265 -0.386763 -0.383527 -0.380627 -0.376691 -0.373575 -0.367387 -0.364839 -0.359117 -0.350138 -0.345775 -0.340958 -0.335370 -0.329740 -0.328062 -0.321584 -0.315520 -0.311174 -0.303138 -0.294667 -0.289416 -0.285961 -0.282295 -0.279350 -0.277730 -0.274536 -0.273169 -0.269797 -0.267989 -0.263033 -0.256931 -0.252411 -0.242038 -0.235058 -0.227157 -0.158993 -0.090562 -0.067757 -0.027775 -0.020937 0.016966 0.082345 0.085505 0.086932 0.087432 0.092356 0.096290 0.106292 0.109475 0.112355 0.112778 0.118084 0.119556 0.130026 0.132474 0.136514 0.142638 0.144234 0.147121 0.149230 0.151053 0.156548 0.160817 0.164672 0.170353 0.173457 0.176960 0.181641 0.184576 0.185092 0.187063 0.188235 0.193368 0.196249 0.197312 0.199534 0.202177 0.208274 0.210540 0.217103 0.221104 0.226634 0.233256 0.235198 0.236580 0.241350 0.243263 0.247002 0.252097 0.259272 0.262738 0.265756 0.275862 0.278397 0.281843 0.284505 0.288497 0.289187 0.295489 0.300928 0.307406 0.309066 0.310985 0.312195 0.315899 0.318945 0.325179 0.328728 0.333355 0.338908 0.343294 0.346329 0.347654 0.355575 0.359233 0.361163 0.366723 0.370852 0.376967 0.386454 0.388870 0.390250 0.392982 0.405150 0.407046 0.414651 0.418182 0.418786 0.432962 0.434751 0.451440 0.460299 0.462394 0.467533 0.477058 0.478895 0.485939 0.490620 0.496758 0.503835 0.506760 0.513887 0.520708 0.522640 0.531224 0.540558 0.546376 0.553420 0.557295 0.564367 0.574950 0.584817 0.590474 0.599911 0.614894 0.623032 0.642573 0.663112 0.674685 0.697674 0.718024 0.724340 0.749593 0.761559 0.776942 0.799074 0.818181 0.834568 0.842153 0.849196 0.859306 0.867053 0.879635 0.901584 0.903152 0.933876 0.941739 0.942827 0.957513 0.959638 0.968036 0.971848 0.979197 0.988390 0.993292 0.999072 1.006569 1.009287 1.021886 1.028554 1.030239 1.068852 1.071170 1.072913 1.086600 1.094845 1.098966 1.112844 1.118988 1.126521 1.127068 1.137532 1.153001 1.159944 1.169296 1.173418 1.178854 1.185191 1.186955 1.189921 1.203632 1.220476 1.224647 1.245634 1.265876 1.285580 1.314270 1.373864 1.384846 1.440257 1.454431 1.498302 1.567720 1.645307 1.723166 5.872903 5.901479 5.923185 8.842003 22.265826 22.438000 22.490992 22.528938 22.538728 22.551386 22.567353 22.574174 22.597042 22.614517 22.621399 22.643026 22.658611 22.665467 22.672843 22.679374 22.688331 22.691359 22.694587 22.696802 22.733988 22.762718 41.516330 41.547625 217.750422 137.016857 29.116738 29.116796 15.954367 15.954140 15.953745 15.953298 15.951992 15.951890 15.955367 15.955712 15.952994 15.954870 15.956086 15.958001 15.957986 15.958049 15.958100 15.958932 15.958124 15.958143 15.958168 15.958248 15.958081 15.957729 21.398535 20.479385 20.497124 20.498719 2.593994 2.622532 1.910490 1.856840 2.126214 1.396196 1.374974 1.496221 1.636759 1.494078 1.494733 1.531244 1.704003 1.525713 1.502106 1.659655 1.550547 1.491362 1.572139 1.317726 1.203097 1.223547 1.251704 1.245712 1.665867 1.574199 1.302836 0.924243 0.927508 1.143008 1.450978 1.279533 1.147587 1.843636 1.353637 1.785350 1.209014 1.588854 1.392866 1.175540 1.259308 1.091627 1.126241 1.408966 1.282465 1.161951 1.495045 1.417201 1.248445 1.548657 1.408515 1.241163 1.149729 1.311683 1.451965 1.112138 1.618686 1.853226 1.053163 1.168400 1.031109 1.005248 1.564312 1.284520 1.589190 1.719796 2.371376 2.424281 1.966375 1.591655 1.543687 2.812782 1.952518 1.824877 0.959530 1.384480 1.008412 1.094624 0.982588 1.040291 1.139457 1.773125 1.231115 1.116332 1.214227 1.142452 1.447531 1.150232 1.252621 1.384565 1.075074 1.136579 1.225233 1.008508 1.512425 1.306580 1.320824 1.063035 1.306555 1.221436 0.841610 1.301017 1.180143 1.417127 1.304261 1.233780 1.210368 1.193253 1.110849 1.145333 1.408616 1.320898 1.397072 1.387358 1.736639 1.370158 1.475493 1.316547 1.559512 1.373763 1.671035 1.493232 1.672893 1.431900 1.638563 1.659176 1.420631 1.258977 1.446644 2.134588 1.806314 1.613204 1.434851 1.251370 1.358367 1.124027 1.181511 1.631433 1.876320 1.446255 1.701880 1.645914 1.738187 1.694498 1.869569 1.765489 1.755078 1.435022 1.807859 1.634671 1.612169 1.521700 1.660669 1.626319 1.814638 1.718820 1.901602 2.127211 2.212192 1.991732 1.917366 2.149355 2.229428 2.018391 1.798004 2.238889 2.543583 2.322952 2.156768 2.321217 2.136365 2.161115 2.722856 2.162226 2.649736 2.546945 1.736198 2.348168 2.075602 1.877723 1.645426 1.211207 2.183449 2.016702 2.042577 2.196125 3.371459 1.955221 2.004666 2.749582 2.630296 2.718664 2.799059 2.900843 2.290497 2.033995 2.586440 2.425564 2.368472 2.525620 2.798238 2.766025 2.832035 2.294849 2.972995 2.729311 2.736402 3.028276 2.968979 2.909849 2.875846 3.089068 2.949556 2.670454 2.892705 2.898467 3.107959 2.991327 2.599584 3.030934 2.980687 3.083638 3.053753 2.555672 2.966664 3.038867 2.575078 2.576856 3.053106 2.648614 2.796625 2.684721 2.739065 2.665441 2.666487 2.629648 2.680169 2.799355 2.580015 2.587295 2.621459 2.579339 2.611771 2.609179 2.860462 3.471882 2.682938 2.912790 2.792582 2.717941 2.913516 2.807284 2.871291 2.892868 2.853977 2.864726 5.103423 5.211981 16.515278 16.578258 16.506038 34.887868 57.413428 57.410233 57.417413 57.409780 57.415664 57.402577 57.417078 57.415732 57.413896 57.395584 57.408284 57.401892 57.391753 57.389664 57.391718 57.378938 57.391733 57.383641 57.373875 57.372633 57.393911 57.381261 105.845011 105.840308 561.983864 1.458205646774D+03 PT5681.300S 2017-07-30T05:31:50.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74383 1.22402 0.97483 1.00908 1.09602 0.91239 1.80043 1.78588 1.80192 0.22701 0.22814 0.22721 0.89952 0.71463 0.91464 0.86005 0.58098 0.92621 1.13247 0.85917 0.97514 0.85080 1.22451 1.16678 1.00066 0.35519 0.26554 0.31504 1.13249 0.85916 0.97764 0.85033 1.21828 1.17813 0.98994 0.35703 0.27376 0.31239 1.17427 0.81419 0.72498 0.60414 0.86605 0.91810 0.88910 0.04935 0.20989 0.15029 1.17427 0.81419 0.72491 0.60350 0.86830 0.91746 0.88700 0.04936 0.20869 0.14910 1.17426 0.81419 0.72482 0.60654 0.86575 0.92002 0.88767 0.05060 0.20858 0.14684 1.17426 0.81419 0.72509 0.60296 0.86879 0.91736 0.88764 0.05264 0.21493 0.14623 1.17426 0.81419 0.72502 0.60912 0.86115 0.92219 0.89013 0.03959 0.20163 0.14591 1.17427 0.81419 0.72511 0.60238 0.87027 0.91695 0.88613 0.05045 0.21146 0.14629 1.17427 0.81417 0.72716 0.60925 0.85170 0.93312 0.88688 0.04097 0.21565 0.14087 1.17427 0.81419 0.72531 0.60154 0.87031 0.91755 0.88602 0.04988 0.20931 0.14288 1.17417 0.81414 0.72038 0.67599 0.85263 0.95759 0.90371 0.04495 0.24695 0.17624 1.17427 0.81421 0.72634 0.59594 0.86981 0.91748 0.88529 0.04044 0.19941 0.14235 1.17439 0.81366 0.75935 0.36447 0.90115 0.89971 0.79050 -0.05644 -0.35144 0.07832 1.17426 0.81425 0.72611 0.58807 0.86600 0.91972 0.88917 0.05625 0.19973 0.13714 1.17448 0.81356 0.78799 0.36227 0.88733 0.88917 0.74945 0.17559 0.18430 0.16659 1.17440 0.81359 0.73770 0.81603 0.89450 0.83354 0.86025 0.28595 -0.00149 0.28004 1.17428 0.81365 0.75466 0.44227 0.89269 0.93375 0.81788 -0.04546 -0.14521 0.10842 1.17422 0.81432 0.72677 0.66849 0.90045 0.91952 0.90233 0.18233 0.22754 0.18795 1.17428 0.81368 0.75482 0.45865 0.90750 0.91108 0.82631 -0.03166 -0.18516 0.11687 1.17446 0.81363 0.78948 0.28403 0.87650 0.90237 0.75291 0.11760 0.06202 0.15132 1.17435 0.81394 0.75572 0.54840 0.89811 0.94130 0.78799 0.09935 0.16269 0.19851 1.17435 0.81394 0.75640 0.54418 0.89199 0.94819 0.78667 0.10676 0.14174 0.19846 1.17439 0.81407 0.75821 0.52328 0.89601 0.94150 0.78460 0.05235 0.12268 0.16265 1.17439 0.81407 0.75803 0.52571 0.91461 0.91724 0.79054 0.17309 -0.03748 0.19912 0.51942 0.28056 0.51947 0.28001 0.51951 0.28064 0.51956 0.27989 0.51911 0.27727 0.51916 0.28155 0.51957 0.27878 0.51957 0.27728 0.51883 0.27386 0.51914 0.28005 0.51955 0.27904 0.51952 0.27894 0.51822 0.26289 0.51770 0.24918 0.51943 0.28177 0.51948 0.28106 0.51168 0.22757 0.51373 0.25171 0.51915 0.28463 0.51919 0.28720 0.51969 0.27912 0.51968 0.27964 0.51580 0.27261 0.51576 0.27277 0.51642 0.26661 0.51411 0.19520 0.51364 0.19524 0.51911 0.23393 0.51899 0.23355 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 Cl O O 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 0.073191 -0.145302 -0.149159 -0.400348 -0.396775 -0.399270 -0.404085 -0.383210 -0.397504 -0.394047 -0.391267 -0.566755 -0.365539 0.626319 -0.370690 -0.190718 -0.694504 0.253070 -0.703922 0.253650 0.075678 -0.380349 -0.362685 -0.229722 -0.229322 0.200019 0.200516 0.199852 0.200551 0.203620 0.199289 0.201653 0.203155 0.207314 0.200809 0.201412 0.201541 0.218889 0.233120 0.198800 0.199459 0.260754 0.234561 0.196214 0.193615 0.201184 0.200678 0.211592 0.211466 0.216977 0.290689 0.291120 0.246952 0.247463 0.00000 -9.99288 -9.95907 -9.94965 -9.94838 -9.93969 -9.93938 -9.93662 -9.93659 -9.91037 -9.90029 -9.89144 -9.88753 -9.88525 -9.88443 -9.88376 -9.88290 -9.88237 -9.88198 -9.88174 -9.87635 -9.19885 -7.02462 -7.01151 -7.00993 -0.97485 -0.97228 -0.82464 -0.81061 -0.75607 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0.25210 0.25927 0.26274 0.26576 0.27586 0.27840 0.28184 0.28450 0.28850 0.28919 0.29549 0.30093 0.30741 0.30907 0.31099 0.31220 0.31590 0.31894 0.32518 0.32873 0.33335 0.33891 0.34329 0.34633 0.34765 0.35558 0.35923 0.36116 0.36672 0.37085 0.37697 0.38645 0.38887 0.39025 0.39298 0.40515 0.40705 0.41465 0.41818 0.41879 0.43296 0.43475 0.45144 0.46030 0.46239 0.46753 0.47706 0.47890 0.48594 0.49062 0.49676 0.50383 0.50676 0.51389 0.52071 0.52264 0.53122 0.54056 0.54638 0.55342 0.55729 0.56437 0.57495 0.58482 0.59047 0.59991 0.61489 0.62303 0.64257 0.66311 0.67468 0.69767 0.71802 0.72434 0.74959 0.76156 0.77694 0.79907 0.81818 0.83457 0.84215 0.84920 0.85931 0.86705 0.87964 0.90158 0.90315 0.93388 0.94174 0.94283 0.95751 0.95964 0.96804 0.97185 0.97920 0.98839 0.99329 0.99907 1.00657 1.00929 1.02189 1.02855 1.03024 1.06885 1.07117 1.07291 1.08660 1.09484 1.09897 1.11284 1.11899 1.12652 1.12707 1.13753 1.15300 1.15994 1.16930 1.17342 1.17885 1.18519 1.18695 1.18992 1.20363 1.22048 1.22465 1.24563 1.26588 1.28558 1.31427 1.37386 1.38485 1.44026 1.45443 1.49830 1.56772 1.64531 1.72317 5.87290 5.90148 5.92319 8.84200 22.26583 22.43800 22.49099 22.52894 22.53873 22.55139 22.56735 22.57417 22.59704 22.61452 22.62140 22.64303 22.65861 22.66547 22.67284 22.67937 22.68833 22.69136 22.69459 22.69680 22.73399 22.76272 41.51633 41.54762 217.75042 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 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0.51384 0.29159 0.51392 0.29076 0.51386 0.29227 0.51389 0.29107 0.51374 0.28821 0.51382 0.28801 0.51383 0.29379 0.51392 0.29227 0.51357 0.28435 0.51376 0.28711 0.51378 0.29462 0.51380 0.29338 0.51371 0.26650 0.51353 0.26018 0.51363 0.29774 0.51371 0.29642 0.50797 0.23833 0.50941 0.25136 0.51353 0.29840 0.51355 0.29909 0.51421 0.29084 0.51418 0.29136 0.51094 0.27931 0.51097 0.27947 0.51143 0.27367 0.50975 0.19980 0.50930 0.19969 0.51445 0.24225 0.51440 0.24179 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 Cl O O 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 0.024802 -0.172938 -0.164460 -0.385150 -0.387166 -0.393353 -0.383625 -0.373108 -0.383165 -0.385270 -0.371848 -0.559722 -0.354055 0.573112 -0.356287 -0.183526 -0.586797 0.271392 -0.696875 0.265641 0.055123 -0.374847 -0.358275 -0.225952 -0.225631 0.194563 0.195314 0.193869 0.195040 0.198044 0.198177 0.192371 0.193815 0.202078 0.199131 0.191602 0.192825 0.219794 0.226291 0.188626 0.189875 0.253697 0.239232 0.188071 0.187360 0.194954 0.194467 0.209748 0.209564 0.214905 0.290446 0.291009 0.243297 0.243813 0.00000 -2.45385410e-01 -1.00795867e+00 6.93956670e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6237 -2.5620 0.1764 2.6427 -140.5636 -164.6567 -160.9688 22.7588 -4.3743 -5.9469 14.8327 -9.2603 -5.5725 22.7588 -4.3743 -5.9469 -384.4265 -100.3102 5.1056 -18.7796 -170.7388 35.3900 -43.1838 -14.1253 -0.9258 34.9153 -34247.5362 -2098.4008 -783.6328 1365.0040 -709.2132 506.4639 -7.7037 -106.9410 42.7325 -6239.7575 -6127.7779 -502.6495 -120.7036 -8.2111 67.1110 0 -1464.8186 5.128E-9 3.05E-5 11.0277811,-6.8847988,-4.1429823,16.9206406,-3.2521677,-4.4213979 C01 [X(C22H29Cl1O2)] -0.2453854 -1.0079587 0.0693957 @ -0.000015945 -0.000048922 0.000016972 -0.000009422 0.000002673 -0.000018277 -0.000026553 0.000079323 0.000061683 0.000011895 -0.000002997 0.000008973 -0.000009853 -0.000001964 -0.000011420 -0.000001215 0.000005823 -0.000001369 -0.000011778 -0.000007704 0.000033660 -0.000003595 0.000001816 0.000009464 0.000012857 0.000006723 -0.000040775 -0.000036261 0.000010625 -0.000031073 -0.000008509 -0.000007693 0.000032821 0.000150075 0.000085727 -0.000033064 0.000006749 0.000003780 -0.000042090 -0.000124629 -0.000100998 -0.000007588 -0.000004611 -0.000009470 0.000026616 0.000044721 -0.000002740 0.000028280 0.000095932 0.000124552 -0.000000928 -0.000025931 -0.000035007 -0.000013578 0.000022819 -0.000003364 -0.000010446 0.000041294 0.000036545 0.000003848 -0.000064512 -0.000115907 -0.000027619 0.000001621 0.000012812 -0.000007883 -0.000017117 -0.000015650 0.000015358 -0.000038839 0.000019237 0.000021401 0.000007135 -0.000053346 -0.000020515 -0.000000894 0.000001665 -0.000011982 0.000001260 0.000016054 0.000002490 -0.000000636 -0.000007700 0.000002175 0.000003823 0.000000568 0.000012805 -0.000000025 -0.000010856 0.000002346 -0.000002389 0.000001578 0.000008055 0.000002151 0.000002105 -0.000019823 0.000003285 0.000017779 -0.000005518 -0.000000099 0.000001776 -0.000010264 0.000006676 0.000013348 0.000000106 -0.000004886 -0.000011689 0.000003520 0.000002124 -0.000002266 0.000019935 0.000007105 -0.000000324 0.000019838 0.000001053 -0.000008442 0.000008795 0.000006311 0.000001863 -0.000017883 -0.000001668 0.000014443 -0.000010253 -0.000015824 -0.000034568 0.000016125 -0.000027795 0.000008124 0.000033955 -0.000003540 -0.000000316 0.000016420 -0.000002847 -0.000011403 0.000006837 -0.000003465 0.000014222 -0.000012460 -0.000000726 0.000004150 -0.000021663 -0.000006308 -0.000001137 0.000006495 -0.000006058 -0.000010753 -0.000002984 -0.000000412 0.000001233 -0.000007120 0.000028121 0.000009205 -0.000021146 0.000019043 0.000017838 0.000001539 0.000002591 -0.000007218 -0.000012945 -0.000002300 -0.000003155 0.000000153 331.6871999999998 AuxInfo=1/0/N:19,15,13,11,9,7,5,4,6,8,10,24,25,22,23,12,18,20,14,17,16,21,1,2,3/CRV:12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:54ClO1O1CCCCCCCCCCC3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s1s14;s16;s15;s18;s3s17s20;s18;s20;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s19;s19;s19;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000103050 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H29ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 331.6871999999998 0 1 AuxInfo=1/0/N:19,15,13,11,9,7,5,4,6,8,10,24,25,22,23,12,18,20,14,17,16,21,1,2,3/CRV:12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:54ClO1O1CCCCCCCCCCC3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s1s14;s16;s15;s18;s3s17s20;s18;s20;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s19;s19;s19;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30443.inp" -scrdir="/scratch/" chk=000103050-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000103050 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 35 16 16 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 34.9688527 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 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000031 0.077202 0.022082 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.351520e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2037.2801162626 316 728 316 97 97 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 54 54 54 1.00e+00 60 F C22H29ClO2 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 0 331.6871999999998 AuxInfo=1/0/N:19,15,13,11,9,7,5,4,6,8,10,24,25,22,23,12,18,20,14,17,16,21,1,2,3/CRV:12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:54ClO1O1CCCCCCCCCCC3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s1s14;s16;s15;s18;s3s17s20;s18;s20;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s19;s19;s19;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4972079 0.0384657 0.0368176 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22578 NPrTT= 112239 LenC2= 14722 LenP2D= 44528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.85D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 283 283 283 283 283 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1464.20644599311 -1463.42056503296 0.785880960154 -1464.12818574584 -0.707620712883 -1464.64381761588 -0.515631870042 -1464.65116902189 -0.007351406010 -1464.80040521080 -0.149236188908 -1464.81452095797 -0.014115747176 -1464.81773652347 -0.003215565498 -1464.81825491984 -0.000518396368 -1464.81844572208 -0.000190802236 -1464.81847115445 -0.000025432373 -1464.81847706543 -0.000005910982 -1464.81862779871 -0.000150733281 -1464.81863100795 -0.000003209241 -1464.81862592575 0.000005082201 -1464.81863137182 -0.000005446066 -1464.81863162300 -0.000000251178 -1464.81863162802 -0.000000005028 -1464.81863162803 -0.000000000007 -1464.81863162809 -0.000000000061 -1464.81863163 20 1.458205524092e+03 -7.503342531556e+03 2.543038259573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 939524096 MDV= 939318363 LenX= 939318363 LenY= 939218066 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523236 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= 540000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 8.06D+02 1.48D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 2.97D+02 3.24D+00. 162 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.04D+00 1.49D-01. 159 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 6.87D-04 2.21D-03. 89 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 1.53D-07 4.80D-05. 14 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 1.83D-11 3.20D-07. 2 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 3.44D-15 5.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 750 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.710 -17.337 266.799 -40.902 -15.435 181.659 513.955 39.511 638.881 -130.259 -113.063 352.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5990.400S 2017-07-30T05:57:26.000+02:00 -100.72010 -18.78024 -18.77969 -10.01784 -10.01479 -9.99289 -9.95907 -9.94966 -9.94838 -9.93970 -9.93939 -9.93662 -9.93659 -9.91037 -9.90029 -9.89144 -9.88753 -9.88525 -9.88443 -9.88376 -9.88290 -9.88237 -9.88198 -9.88174 -9.87635 -9.19885 -7.02462 -7.01151 -7.00993 -0.97485 -0.97228 -0.82464 -0.81061 -0.75608 -0.73576 -0.72608 -0.71490 -0.71371 -0.69913 -0.67970 -0.65732 -0.63756 -0.62006 -0.59492 -0.58322 -0.56682 -0.54534 -0.53548 -0.52190 -0.51289 -0.50661 -0.50412 -0.50258 -0.47562 -0.44705 -0.43686 -0.42868 -0.42014 -0.41559 -0.40999 -0.40768 -0.40317 -0.39527 -0.38676 -0.38353 -0.38063 -0.37669 -0.37357 -0.36739 -0.36484 -0.35912 -0.35014 -0.34578 -0.34096 -0.33537 -0.32974 -0.32806 -0.32158 -0.31552 -0.31117 -0.30314 -0.29467 -0.28942 -0.28596 -0.28230 -0.27935 -0.27773 -0.27454 -0.27317 -0.26980 -0.26799 -0.26303 -0.25693 -0.25241 -0.24204 -0.23506 -0.22716 -0.15899 -0.09056 -0.06776 -0.02778 -0.02094 0.01696 0.08235 0.08550 0.08693 0.08743 0.09236 0.09629 0.10629 0.10947 0.11236 0.11278 0.11808 0.11956 0.13002 0.13247 0.13651 0.14264 0.14424 0.14712 0.14923 0.15106 0.15655 0.16082 0.16467 0.17036 0.17346 0.17696 0.18164 0.18458 0.18509 0.18706 0.18824 0.19337 0.19625 0.19731 0.19953 0.20218 0.20827 0.21054 0.21710 0.22110 0.22663 0.23326 0.23520 0.23658 0.24135 0.24326 0.24700 0.25210 0.25927 0.26273 0.26576 0.27586 0.27839 0.28185 0.28451 0.28848 0.28919 0.29549 0.30093 0.30741 0.30907 0.31099 0.31220 0.31590 0.31894 0.32517 0.32873 0.33335 0.33891 0.34329 0.34633 0.34764 0.35557 0.35921 0.36116 0.36671 0.37085 0.37695 0.38645 0.38887 0.39023 0.39298 0.40515 0.40704 0.41465 0.41818 0.41879 0.43295 0.43474 0.45143 0.46030 0.46240 0.46753 0.47706 0.47889 0.48594 0.49062 0.49676 0.50384 0.50676 0.51389 0.52071 0.52264 0.53122 0.54056 0.54637 0.55342 0.55729 0.56437 0.57493 0.58481 0.59047 0.59991 0.61489 0.62303 0.64257 0.66311 0.67468 0.69767 0.71803 0.72434 0.74960 0.76156 0.77695 0.79907 0.81818 0.83457 0.84215 0.84920 0.85931 0.86705 0.87963 0.90159 0.90315 0.93388 0.94175 0.94283 0.95751 0.95964 0.96804 0.97185 0.97920 0.98839 0.99329 0.99907 1.00657 1.00929 1.02189 1.02855 1.03024 1.06886 1.07117 1.07291 1.08660 1.09486 1.09897 1.11285 1.11899 1.12652 1.12707 1.13753 1.15300 1.15995 1.16930 1.17342 1.17886 1.18519 1.18696 1.18992 1.20363 1.22048 1.22464 1.24563 1.26588 1.28558 1.31427 1.37386 1.38485 1.44026 1.45443 1.49830 1.56772 1.64531 1.72317 5.87289 5.90147 5.92317 8.84200 22.26582 22.43800 22.49099 22.52894 22.53873 22.55138 22.56735 22.57417 22.59704 22.61451 22.62140 22.64303 22.65861 22.66547 22.67284 22.67938 22.68833 22.69136 22.69459 22.69680 22.73399 22.76272 41.51633 41.54763 217.75042 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 Cl O O 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 0.024827 -0.172929 -0.164464 -0.385148 -0.387164 -0.393348 -0.383619 -0.373120 -0.383163 -0.385239 -0.371842 -0.559742 -0.354046 0.573144 -0.356289 -0.183551 -0.586842 0.271431 -0.696861 0.265617 0.055173 -0.374927 -0.358314 -0.225948 -0.225627 0.194562 0.195315 0.193868 0.195038 0.198043 0.198174 0.192369 0.193815 0.202078 0.199133 0.191600 0.192822 0.219785 0.226291 0.188625 0.189874 0.253699 0.239237 0.188066 0.187358 0.194953 0.194465 0.209743 0.209561 0.214900 0.290476 0.291023 0.243300 0.243820 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O C C C C C C C C C C C C C C C C C C C C C C 0.024827 -0.172929 -0.164464 0.004728 0.001742 0.002870 0.002565 0.028090 0.001259 0.060837 0.006656 -0.066806 0.021379 0.573144 0.033129 -0.183551 -0.586842 0.271431 -0.062657 0.265617 0.055173 -0.084452 -0.067291 0.017352 0.018193 0.00000 2.26963435e-01 -1.01371556e+00 -4.31067718e-02 3.51710240e+02 -1.73369496e+01 2.66799160e+02 -4.09015713e+01 -1.54354418e+01 1.81659417e+02 -4.7883 -0.0012 0.0016 0.0019 4.2277 6.6935 12.1156 17.2267 24.1823 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0618 17.1977 24.0444 37.4842 46.4781 51.7713 58.2637 69.3889 75.1369 89.4943 93.0617 100.9328 124.0558 126.0295 130.4349 144.8569 150.0036 152.3409 164.8343 199.2571 210.9100 226.2497 254.0125 268.8418 285.0791 299.3893 326.3483 350.5166 375.9979 377.6398 397.1531 422.0542 438.1431 453.6040 479.9662 482.6520 499.3614 553.9332 595.5354 656.0419 668.7845 698.5814 720.2733 722.4294 726.5921 727.0210 734.6498 750.9919 773.1616 798.0895 805.5603 821.3615 844.2569 848.3439 888.0396 888.8797 929.9180 938.1070 952.3902 977.1342 983.8208 987.6310 996.2924 1011.3527 1014.5309 1018.1506 1026.5006 1031.3644 1047.3917 1064.1847 1070.3768 1074.4606 1079.2819 1081.4702 1084.2018 1099.1980 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