Gaussian 09 GINC-KIMIK2019 CBGUSER 000194987 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 389.70669999999967 0 1 AuxInfo=1/0/N:27,28,29,22,19,20,16,17,10,11,23,25,12,13,9,14,8,18,26,24,21,15,1,6,7,5,3,4,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,16.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:57ClOO1ONNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s5s8;s5;s2s10;s6s8;s5;s13;s3s6;s14;s14;s15;s16;s17;s4s18;s19s20;s18;s7;s21s24;s1s23s24;s7;s7;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s16;s17;s19;s20;s22;s23;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25462.inp" -scrdir="/scratch/" chk=000194987.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000194987 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 35 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 27 27 27 28 28 28 29 29 29 26 8 11 15 21 29 9 10 13 12 15 41 24 27 28 9 12 30 31 32 11 33 34 35 36 37 38 14 39 40 16 17 18 19 42 20 43 21 23 22 44 22 45 25 46 26 47 25 26 48 49 50 51 52 53 54 55 56 57 1.721 1.4528 1.443 1.228 1.3732 1.4488 1.5006 1.5004 1.5015 1.4772 1.3968 1.0231 1.4053 1.4882 1.4854 1.5394 1.5408 1.1148 1.1119 1.1113 1.5358 1.1104 1.1124 1.1032 1.1049 1.1154 1.119 1.5102 1.1126 1.1174 1.4024 1.4036 1.4861 1.3983 1.0876 1.3963 1.0912 1.4118 1.406 1.3978 1.0884 1.3994 1.0886 1.3975 1.0876 1.389 1.1009 1.4152 1.4253 1.0833 1.1028 1.1016 1.1064 1.1044 1.1016 1.1045 1.0936 1.0996 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 21 9 9 10 12 12 15 24 24 27 2 2 2 9 9 12 5 5 5 8 8 31 5 5 5 11 11 33 2 2 2 10 10 35 6 6 6 8 8 37 5 5 5 14 14 39 13 13 16 3 3 6 14 14 19 14 14 20 15 15 21 16 16 22 17 17 22 4 4 18 19 19 20 18 18 26 7 7 25 21 21 24 1 1 23 7 7 7 49 49 50 7 7 7 52 52 53 4 4 4 55 55 56 2 4 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 11 29 10 13 13 15 41 41 27 28 28 9 12 30 12 30 30 8 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 8 37 38 37 38 38 14 39 40 39 40 40 16 17 17 6 18 18 19 42 42 20 43 43 21 23 23 22 44 44 22 45 45 18 25 25 20 46 46 26 47 47 25 26 26 24 48 48 23 24 24 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 112.3123 119.4075 109.4157 110.083 111.147 119.7056 114.9211 121.6641 118.8718 118.3407 112.943 110.055 104.2334 107.6725 113.7677 110.5191 110.2596 107.8751 109.1493 113.1177 109.5795 110.421 106.663 108.3026 113.0062 108.3009 110.0883 109.8745 107.2306 110.9615 102.4367 108.6819 112.3506 111.6729 110.3184 113.6233 107.7465 109.5014 108.9403 109.3561 107.4833 110.7314 112.883 107.5332 110.9512 108.3487 106.1301 119.9526 120.3549 119.6764 120.1138 121.8417 117.872 120.0012 120.3256 119.6729 120.079 119.3633 120.5551 126.5266 116.4561 116.9947 120.2389 119.7877 119.9733 120.1887 119.8654 119.9458 113.9767 123.5718 122.4515 119.8152 120.1219 120.0629 121.4107 118.2556 120.3289 121.4257 121.17 117.1938 120.2812 119.7112 119.9999 116.8577 121.4348 121.6129 112.956 111.8741 108.685 106.8436 108.5536 107.7557 108.9513 113.7776 109.8521 108.4948 106.5313 108.9736 110.2389 101.4017 110.213 111.088 112.2646 111.125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 29 29 21 21 21 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 15 15 15 41 41 41 12 12 41 41 27 27 28 28 24 24 24 28 28 28 24 24 24 27 27 27 2 2 2 12 12 12 30 30 30 2 2 2 9 9 9 30 30 30 5 5 5 33 33 33 34 34 34 5 5 39 39 40 40 13 13 17 17 13 13 16 16 3 3 6 6 14 14 42 42 14 14 43 43 15 15 23 23 15 15 21 21 16 16 44 44 17 17 45 45 4 4 18 18 18 18 47 47 7 7 26 26 7 7 25 25 2 2 2 2 2 2 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 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 24 8 8 8 11 11 11 21 21 29 29 29 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 9 12 30 10 35 36 18 25 55 56 57 8 31 32 8 31 32 11 33 34 11 33 34 14 39 40 14 39 40 8 37 38 8 37 38 3 18 3 18 25 26 25 26 49 50 51 49 50 51 52 53 54 52 53 54 5 31 32 5 31 32 5 31 32 6 37 38 6 37 38 6 37 38 2 35 36 2 35 36 2 35 36 16 17 16 17 16 17 19 42 19 42 20 43 20 43 21 23 21 23 22 44 22 44 22 45 22 45 4 25 4 25 26 47 26 47 20 46 20 46 19 46 19 46 24 48 24 48 1 24 1 24 21 48 21 48 1 23 1 23 58.364 -179.2762 -62.1627 -57.5866 -177.6853 65.5757 179.6611 -0.3787 61.7165 179.4625 -62.76 61.3118 -179.6936 -61.1205 -176.2667 -57.2721 61.301 -60.2911 61.9494 -179.405 177.9254 -59.8341 58.8114 173.1114 -61.8074 54.9099 -65.4947 59.5865 176.3038 -98.8423 140.3642 23.7504 59.8266 -60.967 -177.5808 -9.1855 175.4992 -166.3813 18.3034 138.7031 -46.7167 -4.7303 169.8499 -14.7874 -135.3943 105.7454 130.5046 9.8977 -108.9626 -166.3738 72.4417 -50.0252 48.1343 -73.0502 164.4829 -59.3298 -178.0499 64.7451 -175.8661 65.4138 -51.7912 59.4663 -59.2539 -176.4589 -63.445 56.6754 173.8823 56.441 176.5614 -66.2317 -178.7523 -58.6318 58.575 57.603 171.6113 -63.8198 -66.4036 47.6047 172.1736 175.7188 -70.2729 54.296 132.892 -48.5738 6.726 -174.7398 -109.4041 69.1301 178.3481 -1.4417 -0.1961 -179.9859 -178.5309 2.0422 0.0073 -179.4196 157.3157 -20.8886 -27.4548 154.3409 0.2131 -179.7604 -179.9957 0.0308 0.1655 -179.9647 179.5855 -0.5447 -0.7673 179.272 177.4285 -2.5323 -179.7567 1.0376 1.8627 -177.343 -0.0404 -179.9697 179.9331 0.0038 -0.1492 179.7801 179.9811 -0.0896 -178.8343 2.1747 1.1226 -177.8684 -176.3249 0.1858 2.8645 179.3752 175.7648 -5.2472 0.9778 179.9659 -0.0784 -176.4298 174.7226 -1.6287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 313 342 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 57 57 57 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= 27495 NPrTT= 138242 LenC2= 21098 LenP2D= 62707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 2.78D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 313 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00003156 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 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 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 3.46762 2.80498 2.78413 2.41705 2.66546 2.76502 2.80898 2.80326 2.80121 2.76596 2.60835 1.93996 2.65592 2.79277 2.77437 2.90929 2.90136 2.10352 2.09033 2.11177 2.90025 2.11704 2.08876 2.08422 2.09928 2.09313 2.08645 2.88370 2.11678 2.09556 2.67646 2.68037 2.85082 2.67300 2.07409 2.66819 2.07067 2.69716 2.67789 2.67119 2.07126 2.67518 2.07164 2.66473 2.07105 2.63865 2.06892 2.70150 2.70330 2.06356 2.07419 2.10093 2.08975 2.08750 2.10702 2.08456 2.09107 2.07829 2.09117 1.92900 2.08255 1.92989 1.96109 1.96874 2.13144 2.07824 2.07331 2.12740 2.08350 1.98543 1.92907 1.84928 1.89207 1.98913 1.89759 1.90427 1.92309 1.90069 1.95360 1.90160 1.89985 1.88400 1.91184 1.94228 1.90250 1.90811 1.91316 1.88566 1.94024 1.84177 1.91216 1.94445 1.91072 1.91338 1.96247 1.91927 1.87725 1.88446 1.92949 1.88988 1.97288 1.95456 1.86447 1.90639 1.90486 1.85605 2.10585 2.10244 2.07435 2.13191 2.10389 2.04738 2.10713 2.08566 2.09040 2.10436 2.06644 2.11231 2.22801 2.02025 2.03474 2.09554 2.09241 2.09523 2.09866 2.09195 2.09258 2.04242 2.12554 2.11506 2.08630 2.09811 2.09877 2.13477 2.03164 2.11620 2.09923 2.16324 2.02011 2.13263 2.08994 2.05960 2.03671 2.11471 2.12826 1.93666 1.92173 1.93473 1.88859 1.88735 1.89344 1.89517 1.97959 1.92819 1.87583 1.88392 1.89817 1.93886 1.83208 1.93937 1.91711 1.91976 1.91487 0.98947 -3.13069 -1.08869 -1.00507 -3.11551 1.10908 -3.11558 0.04553 1.03172 3.10283 -1.11165 1.01326 3.09806 -1.10344 -3.05311 -0.96832 1.11337 -1.01565 1.09632 -3.10891 3.05496 -1.11625 0.96171 2.89493 -1.22590 0.79956 -1.19238 0.96996 2.99543 -2.18089 2.00186 -0.05260 0.93971 -1.16073 3.06800 0.00661 -3.13012 -3.11404 0.03241 2.33111 -0.84928 -0.34756 2.75524 0.25466 -1.83580 2.35212 2.95710 0.86664 -1.22863 -2.79831 1.40087 -0.73543 0.77041 -1.31359 2.83329 -0.99343 -3.07767 1.15502 -3.07368 1.12527 -0.92522 1.08138 -1.00286 -3.05335 -1.02982 1.09059 -3.12818 1.09514 -3.06763 -1.00321 -3.06360 -0.94319 1.12123 1.01436 3.06329 -1.10063 -1.11818 0.93075 3.05002 3.10107 -1.13318 0.98608 2.45922 -0.71816 0.27065 -2.90673 -1.75188 1.35392 3.09839 -0.04340 -0.00798 3.13341 -3.10193 0.05299 0.00451 -3.12376 3.10720 -0.01255 -0.03917 3.12426 0.00534 -3.14085 -3.13606 0.00094 0.00161 3.14080 3.12952 -0.01447 0.01153 3.13372 3.13113 -0.02986 3.12983 0.02419 0.00757 -3.09807 0.00088 3.13961 -3.13611 0.00263 -0.00433 3.14013 3.13967 0.00094 3.13992 0.04770 0.01865 -3.07356 -3.02548 0.02713 0.07845 3.13106 3.12095 -0.06920 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0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 3.46761 2.80498 2.78413 2.41705 2.66546 2.76502 2.80898 2.80326 2.80122 2.76597 2.60835 1.93996 2.65592 2.79277 2.77437 2.90929 2.90136 2.10352 2.09033 2.11177 2.90025 2.11704 2.08876 2.08422 2.09928 2.09313 2.08646 2.88370 2.11678 2.09556 2.67646 2.68037 2.85082 2.67300 2.07409 2.66819 2.07067 2.69716 2.67789 2.67119 2.07126 2.67519 2.07164 2.66473 2.07105 2.63865 2.06892 2.70150 2.70330 2.06356 2.07419 2.10094 2.08975 2.08750 2.10702 2.08456 2.09107 2.07829 2.09117 1.92900 2.08256 1.92989 1.96109 1.96874 2.13144 2.07825 2.07331 2.12740 2.08351 1.98543 1.92907 1.84928 1.89207 1.98913 1.89759 1.90427 1.92308 1.90069 1.95361 1.90160 1.89985 1.88400 1.91184 1.94228 1.90250 1.90811 1.91316 1.88566 1.94024 1.84177 1.91216 1.94445 1.91072 1.91338 1.96248 1.91927 1.87725 1.88445 1.92949 1.88989 1.97288 1.95456 1.86447 1.90639 1.90486 1.85606 2.10585 2.10244 2.07435 2.13191 2.10389 2.04738 2.10713 2.08566 2.09040 2.10436 2.06644 2.11231 2.22801 2.02025 2.03474 2.09554 2.09240 2.09523 2.09866 2.09195 2.09258 2.04242 2.12554 2.11506 2.08630 2.09811 2.09877 2.13477 2.03164 2.11619 2.09923 2.16324 2.02011 2.13263 2.08994 2.05960 2.03671 2.11471 2.12826 1.93666 1.92174 1.93472 1.88859 1.88735 1.89343 1.89517 1.97959 1.92819 1.87583 1.88392 1.89817 1.93886 1.83208 1.93937 1.91711 1.91976 1.91487 0.98947 -3.13069 -1.08869 -1.00507 -3.11551 1.10908 -3.11557 0.04554 1.03171 3.10282 -1.11166 1.01326 3.09806 -1.10344 -3.05311 -0.96832 1.11337 -1.01566 1.09632 -3.10890 3.05496 -1.11625 0.96171 2.89493 -1.22590 0.79956 -1.19239 0.96996 2.99543 -2.18089 2.00186 -0.05260 0.93971 -1.16072 3.06800 0.00661 -3.13012 -3.11405 0.03241 2.33112 -0.84927 -0.34756 2.75523 0.25467 -1.83580 2.35212 2.95712 0.86665 -1.22862 -2.79831 1.40088 -0.73543 0.77040 -1.31359 2.83329 -0.99343 -3.07767 1.15502 -3.07368 1.12527 -0.92523 1.08138 -1.00286 -3.05335 -1.02982 1.09059 -3.12818 1.09514 -3.06763 -1.00321 -3.06360 -0.94319 1.12123 1.01436 3.06329 -1.10063 -1.11818 0.93075 3.05002 3.10107 -1.13318 0.98608 2.45921 -0.71817 0.27064 -2.90674 -1.75189 1.35392 3.09839 -0.04340 -0.00798 3.13341 -3.10194 0.05299 0.00451 -3.12376 3.10720 -0.01256 -0.03917 3.12426 0.00534 -3.14085 -3.13605 0.00094 0.00161 3.14080 3.12952 -0.01447 0.01151 3.13371 3.13112 -0.02987 3.12984 0.02419 0.00757 -3.09807 0.00088 3.13961 -3.13611 0.00263 -0.00433 3.14013 3.13967 0.00094 3.13993 0.04771 0.01866 -3.07356 -3.02547 0.02714 0.07846 3.13107 3.12095 -0.06920 0.01509 3.10812 -0.09332 3.14120 3.01108 -0.03759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000023 0.000122 0.000032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.324176e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 27 27 27 28 28 28 29 29 29 26 8 11 15 21 29 9 10 13 12 15 41 24 27 28 9 12 30 31 32 11 33 34 35 36 37 38 14 39 40 16 17 18 19 42 20 43 21 23 22 44 22 45 25 46 26 47 25 26 48 49 50 51 52 53 54 55 56 57 1.835 1.4843 1.4733 1.279 1.4105 1.4632 1.4864 1.4834 1.4823 1.4637 1.3803 1.0266 1.4055 1.4779 1.4681 1.5395 1.5353 1.1131 1.1062 1.1175 1.5347 1.1203 1.1053 1.1029 1.1109 1.1076 1.1041 1.526 1.1202 1.1089 1.4163 1.4184 1.5086 1.4145 1.0976 1.4119 1.0957 1.4273 1.4171 1.4135 1.0961 1.4156 1.0963 1.4101 1.096 1.3963 1.0948 1.4296 1.4305 1.092 1.0976 1.1118 1.1058 1.1047 1.115 1.1031 1.1065 1.0998 1.1066 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 21 9 9 10 12 12 15 24 24 27 2 2 2 9 9 12 5 5 5 8 8 31 5 5 5 11 11 33 2 2 2 10 10 35 6 6 6 8 8 37 5 5 5 14 14 39 13 13 16 3 3 6 14 14 19 14 14 20 15 15 21 16 16 22 17 17 22 4 4 18 19 19 20 18 18 26 7 7 25 21 21 24 1 1 23 7 7 7 49 49 50 7 7 7 52 52 53 4 4 4 55 55 56 2 4 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 11 29 10 13 13 15 41 41 27 28 28 9 12 30 12 30 30 8 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 8 37 38 37 38 38 14 39 40 39 40 40 16 17 17 6 18 18 19 42 42 20 43 43 21 23 23 22 44 44 22 45 45 18 25 25 20 46 46 26 47 47 25 26 26 24 48 48 23 24 24 49 50 51 50 51 51 52 53 54 53 54 54 55 56 57 56 57 57 110.5234 119.3214 110.5748 112.362 112.8003 122.1226 119.0746 118.7921 121.8912 119.3758 113.7569 110.5277 105.9559 108.4076 113.9685 108.724 109.1068 110.1847 108.9017 111.9333 108.9538 108.8534 107.9452 109.5406 111.2846 109.005 109.3264 109.6158 108.0403 111.1677 105.5254 109.5586 111.4089 109.4764 109.6287 112.4414 109.966 107.5584 107.9716 110.5517 108.2823 113.0379 111.9881 106.8261 109.2278 109.1406 106.3441 120.6561 120.4611 118.8518 122.1495 120.5439 117.306 120.7296 119.4993 119.7711 120.5708 118.3983 121.0264 127.6554 115.7518 116.5819 120.0657 119.886 120.0478 120.2444 119.8597 119.8958 117.022 121.7843 121.1841 119.5361 120.2128 120.2509 122.3135 116.4046 121.2491 120.277 123.9448 115.7439 122.1907 119.7445 118.0066 116.6948 121.1638 121.9404 110.9624 110.1072 110.8516 108.2082 108.1374 108.4859 108.5855 113.4223 110.4773 107.4772 107.9406 108.7572 111.0887 104.9707 111.1177 109.8424 109.9941 109.7139 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 8 29 29 21 21 21 10 10 10 13 13 13 9 9 9 13 13 13 9 9 9 10 10 10 15 15 15 41 41 41 12 12 41 41 27 27 28 28 24 24 24 28 28 28 24 24 24 27 27 27 2 2 2 12 12 12 30 30 30 2 2 2 9 9 9 30 30 30 5 5 5 33 33 33 34 34 34 5 5 39 39 40 40 13 13 17 17 13 13 16 16 3 3 6 6 14 14 42 42 14 14 43 43 15 15 23 23 15 15 21 21 16 16 44 44 17 17 45 45 4 4 18 18 18 18 47 47 7 7 26 26 7 7 25 2 2 2 2 2 2 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 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 24 8 8 8 11 11 11 21 21 29 29 29 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 9 12 30 10 35 36 18 25 55 56 57 8 31 32 8 31 32 11 33 34 11 33 34 14 39 40 14 39 40 8 37 38 8 37 38 3 18 3 18 25 26 25 26 49 50 51 49 50 51 52 53 54 52 53 54 5 31 32 5 31 32 5 31 32 6 37 38 6 37 38 6 37 38 2 35 36 2 35 36 2 35 36 16 17 16 17 16 17 19 42 19 42 20 43 20 43 21 23 21 23 22 44 22 44 22 45 22 45 4 25 4 25 26 47 26 47 20 46 20 46 19 46 19 46 24 48 24 48 1 24 1 24 21 48 21 48 1 23 1 56.6922 -179.3753 -62.3774 -57.5863 -178.5055 63.5454 -178.5098 2.6087 59.1129 177.7789 -63.693 58.0556 177.5055 -63.2223 -174.9305 -55.4807 63.7915 -58.1927 62.8148 -178.1272 175.0363 -63.9563 55.1018 165.8676 -70.239 45.8116 -68.3186 55.5749 171.6255 -124.9559 114.698 -3.0138 53.8412 -66.5049 175.7833 0.3789 -179.3427 -178.4214 1.857 133.5627 -48.6599 -19.9139 157.8635 14.591 -105.1835 134.7664 169.4294 49.6549 -70.3952 -160.3316 80.2642 -42.1369 44.1411 -75.2631 162.3357 -56.9193 -176.3375 66.178 -176.1088 64.4731 -53.0114 61.9584 -57.4597 -174.9442 -59.0044 62.4863 -179.2313 62.7471 -175.7622 -57.4798 -175.5315 -54.0408 64.2416 58.1184 175.5137 -63.0615 -64.0671 53.3283 174.7531 177.6783 -64.9263 56.4985 140.9029 -41.1478 15.5071 -166.5436 -100.3752 77.5741 177.5244 -2.4867 -0.4574 179.5314 -177.7276 3.0361 0.2583 -178.978 178.0296 -0.7193 -2.244 179.007 0.306 -179.9574 -179.6827 0.0538 0.0923 179.9546 179.3083 -0.8293 0.6604 179.549 179.4004 -1.711 179.3262 1.386 0.4337 -177.5065 0.0505 179.8865 -179.6856 0.1504 -0.2479 179.9161 179.8898 0.0538 179.904 2.7331 1.0687 -176.1022 -173.3472 1.5547 4.4947 179.3966 178.8173 -3.9649 0.8643 178.0821 -5.3461 179.9773 172.5229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.70669999999967 AuxInfo=1/0/N:27,28,29,22,19,20,16,17,10,11,23,25,12,13,9,14,8,18,26,24,21,15,1,6,7,5,3,4,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,16.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:57ClOO1ONNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s5s8;s5;s2s10;s6s8;s5;s13;s3s6;s14;s14;s15;s16;s17;s4s18;s19s20;s18;s7;s21s24;s1s23s24;s7;s7;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s16;s17;s19;s20;s22;s23;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2691351 0.0588894 0.0563629 -13.99384 -13.99289 -9.98121 -9.97171 -9.96118 -9.95881 -9.94579 -9.94088 -9.93580 -9.93571 -9.92500 -9.91904 -9.91631 -9.91526 -9.90940 -9.90840 -9.90557 -9.90550 -9.90445 -9.89926 -9.89840 -9.89803 -9.89742 -9.89344 -9.17961 -7.00491 -6.99140 -6.99084 -0.99672 -0.94993 -0.94349 -0.87652 -0.83335 -0.81633 -0.81423 -0.77797 -0.76947 -0.71035 -0.69939 -0.69574 -0.68478 -0.67400 -0.66224 -0.64484 -0.64044 -0.62594 -0.60567 -0.58210 -0.56296 -0.55034 -0.54413 -0.53810 -0.51965 -0.51205 -0.49611 -0.49438 -0.47166 -0.46363 -0.45709 -0.44087 -0.43632 -0.43562 -0.42752 -0.42216 -0.42005 -0.41349 -0.41047 -0.40616 -0.40299 -0.39723 -0.39097 -0.38100 -0.37956 -0.37394 -0.37273 -0.36984 -0.36675 -0.36228 -0.35373 -0.35014 -0.34654 -0.34298 -0.34018 -0.33550 -0.32900 -0.32599 -0.32151 -0.31595 -0.31432 -0.30621 -0.30130 -0.29510 -0.29154 -0.28618 -0.27296 -0.25996 -0.25370 -0.24266 -0.22471 -0.21701 -0.20380 -0.20236 -0.19791 -0.18993 -0.17137 -0.16863 -0.05160 -0.03345 -0.03065 -0.02823 0.02151 0.03326 0.03586 0.06508 0.06977 0.07248 0.08149 0.08351 0.09378 0.09792 0.10152 0.10531 0.10957 0.11397 0.11581 0.11810 0.12607 0.12968 0.13429 0.13703 0.14128 0.14214 0.14367 0.14520 0.14884 0.15122 0.15515 0.15906 0.15996 0.16194 0.16309 0.16925 0.17437 0.17725 0.18001 0.18140 0.18760 0.19295 0.19573 0.19713 0.20185 0.20229 0.20675 0.20868 0.22109 0.22307 0.22478 0.23263 0.23814 0.24304 0.24975 0.25425 0.25860 0.26591 0.27075 0.27580 0.27880 0.28161 0.28466 0.28667 0.28887 0.29323 0.29613 0.30453 0.30734 0.31146 0.31641 0.32171 0.32341 0.32942 0.33462 0.33912 0.34262 0.34653 0.34942 0.35451 0.35702 0.36255 0.36399 0.36866 0.37486 0.37649 0.38066 0.38715 0.39199 0.39520 0.39811 0.40556 0.40949 0.41237 0.41509 0.42141 0.42265 0.42700 0.43153 0.43598 0.43788 0.43956 0.44910 0.45356 0.46167 0.46586 0.46846 0.48151 0.48794 0.49768 0.50930 0.51822 0.52528 0.53182 0.53858 0.54564 0.55323 0.55795 0.56140 0.57627 0.58406 0.58795 0.61931 0.62581 0.63114 0.63916 0.65119 0.65618 0.66303 0.66862 0.67836 0.69509 0.70170 0.70602 0.72586 0.73800 0.74599 0.75606 0.75962 0.77725 0.78079 0.79429 0.81058 0.82853 0.83585 0.84554 0.85351 0.86162 0.87203 0.87409 0.88472 0.89284 0.90451 0.91380 0.91840 0.92098 0.92749 0.93332 0.94188 0.95268 0.97115 0.97533 0.98811 0.99265 1.00541 1.02432 1.02637 1.03473 1.04161 1.04948 1.05926 1.07068 1.07359 1.07751 1.08684 1.08910 1.10354 1.11072 1.11363 1.12213 1.12644 1.13439 1.14229 1.14818 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0.00066 -0.00226 -0.00376 0.00300 -0.00092 -0.00247 -0.00198 -0.00171 -0.00074 0.00504 -0.00333 0.00012 -0.00030 0.00199 0.00162 0.00100 0.00475 -0.00502 0.00041 0.00074 0.00000 -0.00083 -0.00011 -0.00003 0.00012 0.00002 0.00005 0.00042 -0.00070 0.00398 0.00023 -0.00016 0.00003 -0.00010 0.00013 0.00019 0.00008 0.00004 -0.00030 -0.00008 -0.00072 0.00002 0.00003 0.00027 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00012 -0.00003 0.00005 -0.00003 -0.00220 0.00174 0.00225 -0.00052 -0.00043 -0.00029 0.00140 -0.00022 -0.00208 -0.00123 -0.00061 -0.00045 0.00162 0.00017 0.00050 0.00159 0.00628 0.00256 0.00608 0.00149 -0.00162 -0.01670 0.00890 0.02201 0.00767 0.00247 -0.01258 -0.03760 -0.02131 0.00613 0.00521 0.01240 -0.08859 -0.06321 0.02333 0.01833 -0.01103 -0.00115 -0.00884 0.00833 0.01930 -0.00082 -0.00155 -0.02390 0.01991 -0.03365 0.00506 0.00430 -0.01265 -0.00373 -0.05791 0.00813 0.01401 -0.02718 -0.01672 -0.01733 0.00294 -0.02642 0.01962 0.08513 -0.04209 0.01019 0.01665 0.00619 -0.08034 -0.00663 0.07926 -0.00336 -0.00442 -0.05300 -0.00118 -0.00056 0.09712 0.00423 -0.00783 0.01641 -0.05151 0.01284 0.05591 0.00283 0.00406 -0.10525 0.01302 -0.24582 0.11952 -0.44462 -0.20985 -0.56344 0.84059 -0.25454 -0.26566 0.13087 -0.07677 -0.16753 -0.15620 -0.30188 -0.15222 0.01035 -0.01884 -0.23797 0.16511 -0.12045 -0.15880 -0.30630 0.43351 0.36995 0.95182 0.02145 -0.71761 -0.05002 -0.39853 -0.43648 0.26621 -0.27883 -0.32128 -0.28581 0.07198 -0.61026 -0.22927 -0.25390 0.36215 -0.38141 0.31273 -0.16299 -0.02614 0.17773 -0.10724 -0.10269 0.05746 -0.08894 0.55105 -0.26148 -0.11243 -0.15924 0.16338 -0.17431 0.02562 -0.12103 -0.04269 -0.06475 0.08137 -0.14813 -0.06106 -0.07124 -0.07483 -0.27508 0.07868 -0.04239 0.20514 -0.22435 -0.00524 -0.11495 -0.02417 -0.14286 0.00715 -0.09544 0.09894 0.08354 -0.08587 -0.00150 0.03470 -0.03351 0.03287 0.02094 0.10159 0.08182 -0.08235 0.01384 0.00871 0.01609 0.07388 0.09229 -0.08115 -0.07952 0.14894 -0.10837 -0.06850 0.18561 0.08848 -0.04112 -0.13364 -0.04670 0.01909 -0.00679 -0.04717 0.00901 -0.08627 -0.03495 -0.01575 -0.06415 0.11406 -0.13193 -0.14633 0.13370 0.04677 0.08547 0.06145 0.06725 0.14446 0.07848 -0.00582 -0.28703 -0.12744 -0.14959 0.03795 -0.05749 0.01463 -0.00003 0.00498 0.07263 -0.00103 -0.23673 0.05960 -0.08471 0.21282 0.27223 0.40947 -0.20896 0.09854 -0.31351 0.05162 -0.11745 -0.39063 0.12272 0.14008 -1.29093 -0.58079 0.09730 0.16324 0.45874 0.01826 0.14555 -0.28679 0.06176 -0.24356 -0.07735 0.16982 0.10133 -0.36570 -0.16496 -0.17667 0.10865 -0.42086 0.01171 0.13223 -0.15712 0.50806 0.72637 1.19415 -0.90688 0.28097 0.51885 0.10623 0.44446 0.65466 0.04087 -0.30675 0.23805 -0.12418 0.00347 0.24864 -0.02841 -0.14343 -0.20317 -0.12724 0.40350 0.58337 -0.18270 0.17107 0.07902 0.29674 -0.00315 0.08550 0.15079 0.03336 0.02162 -0.07560 0.14634 -0.15477 0.13043 -0.00241 -0.01264 -0.01408 0.03935 -0.01882 -0.10357 0.30332 0.30729 -0.00424 0.00129 -0.00822 0.00795 0.00338 -0.00162 -0.00695 -0.17126 0.05203 -0.01079 0.01262 -0.01651 0.00250 -0.00873 0.01188 0.03038 -0.00997 0.00827 0.00857 0.01026 0.00510 0.00334 -0.02416 0.01112 -0.00109 0.00779 -0.00065 -0.00717 -0.00572 0.04126 -0.03194 0.01104 0.00177 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -1.2134 5.5782 -4.6977 7.3930 -154.2953 -168.2956 -184.2739 -18.1939 9.2065 -1.6764 14.6596 0.6593 -15.3190 -18.1939 9.2065 -1.6764 -34.5226 -20.8171 -212.6311 9.1417 82.1781 -106.9166 20.2958 -5.1922 -72.6636 15.1250 -18416.3798 -2918.0976 -2394.2616 30.3158 418.5423 421.6852 -183.9447 434.3955 -283.8869 -3515.1873 -4045.4536 -939.7384 -56.6211 232.2694 165.0652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.70669999999967 AuxInfo=1/0/N:27,28,29,22,19,20,16,17,10,11,23,25,12,13,9,14,8,18,26,24,21,15,1,6,7,5,3,4,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,16.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:57ClOO1ONNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s5s8;s5;s2s10;s6s8;s5;s13;s3s6;s14;s14;s15;s16;s17;s4s18;s19s20;s18;s7;s21s24;s1s23s24;s7;s7;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s16;s17;s19;s20;s22;s23;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2744103 0.0527141 0.0515858 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= 319 320 320 320 320 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 27495 NPrTT= 138242 LenC2= 20556 LenP2D= 60793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 2.84D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 315 315 315 315 317 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1702.91465492849 -1702.92520918894 -0.010554260451 -1703.15570064034 -0.230491451395 -1702.45701739624 0.698683244096 -1703.30888668390 -0.851869287663 -1703.36016346395 -0.051276780051 -1703.36584479146 -0.005681327506 -1703.36598098938 -0.000136197921 -1703.36615670476 -0.000175715375 -1703.36616103148 -0.000004326727 -1703.36619759314 -0.000036561657 -1703.36621214222 -0.000014549081 -1703.36620768056 0.000004461665 -1703.36621275988 -0.000005079322 -1703.36621294951 -0.000000189630 -1703.36621295224 -0.000000002727 -1703.36621295266 -0.000000000422 -1703.36621295269 -0.000000000026 -1703.36621295 18 1.696955840192e+03 -9.740280335706e+03 3.465828422857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398860 IEndB= 398860 NGot= 939524096 MDV= 939267547 LenX= 939267547 LenY= 939141790 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. -4.77377034e-01 2.19462379e+00 -1.84823634e+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 17 8 8 8 7 7 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 -0.027981047 -0.005192685 0.043723104 -0.014366840 0.000468628 -0.009943141 0.010086842 -0.032844673 0.058629361 0.011565398 -0.000860253 -0.011965570 -0.011101709 0.011934497 0.006089135 0.012057006 -0.004349138 0.001155318 -0.009106941 0.004683504 -0.018993153 -0.010316567 -0.004056342 0.005506458 0.009690662 -0.010164958 0.003253538 0.013922608 -0.006730158 0.000046275 0.000433933 0.008411926 -0.006192414 -0.004946782 -0.013987997 0.003902877 0.001182082 -0.013506710 0.000894972 -0.011661894 0.001555389 0.002967367 -0.002703790 0.019837182 -0.056595739 -0.001688113 0.002258223 0.000776528 -0.001169883 -0.008607648 -0.000860126 -0.005900556 0.000473141 0.005083569 0.002799313 0.010712464 0.001827141 0.006842382 -0.006619302 -0.002106462 -0.002241351 -0.007790590 0.006291416 0.009607355 0.003827667 -0.000474000 0.002855490 -0.008069059 0.001681470 -0.001936197 0.006177880 0.007224967 -0.000217991 0.000733143 0.000108730 0.020189073 0.002942613 -0.028774800 -0.004601296 0.002756866 0.011253602 0.005521948 0.000667189 0.013647624 0.011119565 -0.008779552 -0.001179032 -0.001289303 -0.000172030 0.004845709 0.001328593 0.001122001 -0.003608581 -0.000059810 0.002627917 -0.002949016 -0.005240111 0.001657674 0.001863007 -0.003598616 -0.002214620 0.000153019 0.007133456 0.003092264 -0.000446089 0.006135179 0.000849614 0.001024924 0.003481495 0.003650409 0.003905551 -0.001954033 0.008031546 -0.006474039 -0.001522616 0.002586146 -0.002093901 -0.002049645 0.000657526 -0.005450045 -0.004791843 0.003667791 0.003667254 -0.005389329 0.003037986 0.000966543 -0.001875811 -0.002309457 -0.000589290 0.001364161 0.005188021 0.000620627 0.003975162 -0.003205085 -0.000919893 0.005397596 0.002083000 -0.000363253 0.000889701 0.003413174 -0.003033055 -0.000954439 0.003990283 -0.003214246 0.002324284 0.000730342 -0.000118808 0.002559978 0.003763650 -0.004470874 -0.004412222 -0.002407441 -0.002177823 -0.000767607 -0.001853128 -0.000080541 -0.001869248 -0.002094789 -0.006275882 -0.000115149 -0.000502378 -0.000494418 -0.000111813 0.008778112 0.000209735 -0.000809672 0.006573959 -0.005256783 -0.005711039 0.003376268 -0.006218845 0.058629361 0.010061159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1703.39163619140 -1703.39158851779 0.000047673610 -1703.39169491628 -0.000106398484 -1703.39170221127 -0.000007294995 -1703.39170017594 0.000002035336 -1703.39170257123 -0.000002395300 -1703.39170263535 -0.000000064114 -1703.39170263563 -0.000000000282 -1703.39170263601 -0.000000000382 -1703.39170263601 0.000000000007 -1703.39170264 10 1.695926848486e+03 -9.606908133446e+03 3.399618453714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 398860 IEndB= 398860 NGot= 939524096 MDV= 939267547 LenX= 939267547 LenY= 939141790 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695937 -18.811591 -18.760480 -18.709219 -14.029263 -14.000657 -13.994305 -9.984746 -9.980208 -9.966546 -9.966048 -9.956242 -9.947154 -9.940616 -9.936542 -9.927280 -9.924911 -9.920831 -9.919178 -9.916690 -9.915089 -9.914204 -9.911565 -9.909744 -9.905022 -9.903988 -9.903680 -9.903098 -9.898211 -9.174968 -7.000715 -6.987050 -6.986661 -0.985013 -0.933813 -0.921610 -0.875947 -0.841550 -0.822223 -0.796159 -0.772558 -0.758316 -0.713586 -0.699661 -0.695613 -0.682866 -0.670637 -0.662758 -0.653019 -0.642154 -0.631175 -0.608756 -0.585671 -0.565024 -0.550375 -0.543440 -0.537999 -0.521238 -0.515026 -0.499433 -0.494519 -0.468201 -0.464325 -0.456591 -0.442547 -0.436142 -0.430119 -0.429049 -0.426229 -0.424855 -0.413360 -0.411154 -0.407854 -0.400902 -0.399316 -0.392381 -0.382342 -0.380776 -0.375161 -0.368892 -0.367887 -0.363036 -0.360143 -0.356838 -0.352120 -0.348770 -0.346321 -0.340748 -0.338464 -0.334081 -0.322958 -0.321755 -0.314740 -0.310248 -0.308396 -0.305027 -0.295518 -0.292891 -0.291054 -0.268613 -0.261479 -0.259896 -0.241678 -0.223672 -0.217682 -0.207077 -0.206534 -0.196820 -0.188289 -0.174215 -0.168734 -0.058205 -0.037211 -0.036088 -0.035409 -0.011880 0.024311 0.025890 0.053568 0.070524 0.072504 0.080402 0.082227 0.093922 0.095093 0.097714 0.099087 0.103658 0.106490 0.113990 0.117574 0.123427 0.127318 0.130169 0.133302 0.136382 0.140569 0.142256 0.144954 0.147254 0.154257 0.155363 0.155803 0.156989 0.161786 0.163556 0.165484 0.166905 0.174077 0.174631 0.178649 0.182793 0.189916 0.192473 0.196503 0.197192 0.202614 0.206713 0.208551 0.212512 0.219066 0.219767 0.223055 0.225327 0.231156 0.239247 0.247985 0.253858 0.257717 0.261827 0.268563 0.271148 0.275122 0.278592 0.279744 0.281578 0.288593 0.291943 0.297242 0.303360 0.308857 0.312184 0.314167 0.320852 0.324406 0.328608 0.333948 0.338730 0.342639 0.345236 0.346885 0.351061 0.357817 0.358144 0.362166 0.366055 0.369707 0.373680 0.379888 0.383221 0.387897 0.392411 0.404284 0.405804 0.406390 0.410788 0.412019 0.419115 0.419761 0.424038 0.427312 0.431566 0.432845 0.441406 0.451270 0.455281 0.458423 0.460355 0.477314 0.483228 0.486965 0.498203 0.506431 0.513486 0.524383 0.535343 0.537353 0.540624 0.548536 0.559152 0.564711 0.574717 0.580850 0.606226 0.608670 0.621591 0.631226 0.634178 0.644314 0.648013 0.659244 0.672597 0.687442 0.695118 0.715626 0.716970 0.722602 0.735413 0.755463 0.764942 0.772084 0.781608 0.797528 0.807254 0.818138 0.832037 0.834983 0.841274 0.847243 0.858800 0.881220 0.883675 0.899005 0.902177 0.906840 0.910207 0.917573 0.927529 0.931352 0.947551 0.961185 0.963162 0.968295 0.976687 0.987078 1.003999 1.015332 1.026861 1.033084 1.039139 1.046554 1.053855 1.063311 1.064245 1.069929 1.078165 1.094193 1.103472 1.105042 1.112646 1.116287 1.128752 1.130203 1.139465 1.146642 1.160489 1.163086 1.169830 1.179099 1.194575 1.208540 1.213584 1.229769 1.237093 1.241384 1.261404 1.271580 1.290867 1.338296 1.351176 1.370097 1.376912 1.445696 1.484657 1.492678 1.526644 1.531665 1.585581 1.735441 1.758948 1.785397 5.897006 5.922506 5.960411 8.847313 22.274573 22.329776 22.480006 22.498418 22.524591 22.537641 22.538035 22.550363 22.560178 22.562541 22.595510 22.605837 22.620966 22.634405 22.638885 22.662184 22.671044 22.689827 22.696438 22.723370 22.779956 22.797149 31.535269 31.545778 31.558240 41.538393 41.545358 41.592590 217.751716 137.016869 29.116520 29.117992 29.117977 22.047932 22.044523 22.048954 15.957139 15.955716 15.958365 15.956590 15.955280 15.958700 15.958415 15.957591 15.957664 15.957168 15.957038 15.957162 15.956820 15.952989 15.952979 15.955288 15.953096 15.955956 15.955935 15.956249 15.955046 15.954548 21.398120 20.479213 20.497300 20.497449 2.534512 2.358494 2.436026 1.813309 1.809584 2.125567 1.936713 1.501307 2.297220 1.588365 1.653019 1.569103 1.891725 1.605257 1.484184 1.642128 1.755246 1.610916 1.673312 1.565873 1.651897 1.507371 1.456212 1.667788 1.581474 1.514705 1.381254 1.470566 1.405021 1.308920 1.178508 1.351668 1.415564 1.242381 1.451829 1.246044 1.184394 1.295749 1.275759 1.194984 1.346042 1.323101 1.375612 1.325913 1.410403 1.336319 1.196228 1.351417 1.203276 1.180557 1.398349 1.572239 1.317311 1.200240 1.596342 1.269484 1.687636 1.317760 1.936687 1.260871 1.408190 1.428703 1.433002 1.376021 1.751433 1.945384 1.964094 2.055332 2.336633 1.535631 1.128401 1.195382 1.955445 2.009518 1.987318 2.366770 1.712942 1.714905 1.756401 1.377130 1.736808 1.392095 2.607346 1.985270 1.990876 2.010193 1.208302 1.401878 1.238147 1.251739 1.319792 1.351372 1.418583 1.467847 1.284340 1.552049 1.521958 1.443337 1.634714 1.336105 1.237953 1.199820 1.589901 1.296871 1.283594 1.319720 1.489754 1.268703 1.272272 1.359479 1.325425 1.210803 1.375423 1.496647 1.482485 1.248263 1.641572 1.253947 1.466749 1.441930 1.464624 1.427883 1.253166 1.587776 1.487818 1.604044 1.466120 1.164078 1.383519 1.427491 1.376622 1.693460 1.575426 1.436200 1.569242 1.729940 1.937266 1.704657 1.393742 1.531607 1.389540 1.703864 1.318233 1.476187 1.327371 1.678460 1.543366 1.843953 1.696306 1.682120 2.087314 1.523789 1.736290 1.376560 1.827354 1.609010 1.780895 1.883682 1.767419 1.958041 1.734226 1.845465 1.739223 1.789513 1.868688 1.690334 2.395904 2.185918 1.933620 2.057459 1.975123 1.664868 2.253041 2.147301 2.084701 2.025110 2.079226 1.717602 2.170222 2.047409 2.305715 2.040408 1.932818 2.047271 1.834167 2.557166 2.022435 2.127748 2.058548 2.047003 1.884962 1.869623 1.956726 1.945928 2.411095 2.149921 2.658513 2.080491 2.262812 2.350043 2.401878 2.362407 2.409564 2.368182 2.473545 2.629353 2.398529 2.158825 2.538732 2.197341 2.603577 2.651988 2.773722 2.846819 2.506983 2.487588 2.501575 2.451264 2.687928 2.627030 2.639189 2.653612 2.571759 2.756762 2.660263 2.802890 2.896051 2.824794 2.891184 2.957457 2.844587 2.865644 2.830533 2.805032 2.893005 2.699409 2.740563 2.808440 2.857722 2.771260 2.930121 2.799727 2.905964 2.825873 2.883167 2.826654 2.618440 2.850220 2.726626 2.843088 2.812070 2.664377 2.797457 2.660036 2.872752 2.653077 2.747142 2.776655 2.875177 2.687374 2.742629 2.738569 2.926251 2.864067 2.547577 2.852116 2.990477 2.968220 3.208288 2.996947 2.943724 2.730636 2.701129 2.900735 3.146142 2.743721 3.289033 2.943601 2.926914 3.118109 3.158681 2.921757 4.167577 3.717213 3.880139 5.159478 5.213225 5.341802 16.517999 16.579367 16.510781 34.873413 57.410727 57.407250 57.406682 57.391635 57.408267 57.393801 57.407272 57.414336 57.406899 57.395830 57.384513 57.405033 57.402330 57.397975 57.392374 57.389621 57.386773 57.396834 57.394151 57.399801 57.381250 57.384409 80.072488 80.070013 80.072466 105.843825 105.844089 105.843669 561.958849 1.695926848486D+03 PT30362.700S Thu Nov 2 08:47:38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74380 1.22406 0.97437 1.00948 1.08629 0.92236 1.79610 1.80308 1.79016 0.22744 0.22711 0.22811 0.84318 0.92999 0.76632 0.79631 0.94749 0.68251 1.13233 0.85941 0.94016 0.90630 1.10415 1.22138 1.10978 0.31421 0.36608 0.31430 1.13240 0.85929 0.96413 0.84884 1.16536 1.12834 1.12656 0.41081 0.34353 0.28730 1.13224 0.85944 0.93716 0.89600 1.18661 1.17803 1.09921 0.38116 0.36455 0.26837 1.15954 0.83069 0.83888 0.79536 1.03344 1.04842 0.88599 0.24389 0.22341 0.04874 1.15920 0.83107 0.82523 0.73349 1.04913 1.05293 0.99868 0.31586 0.26901 0.14208 1.15921 0.83105 0.81591 0.74865 0.94018 0.96362 1.15403 0.08474 0.11036 0.35537 1.17445 0.81398 0.74553 0.54404 0.92697 0.86574 0.75476 0.05757 0.08437 0.02404 1.17431 0.81413 0.73067 0.63725 0.82345 0.89952 0.91659 0.10128 0.13772 0.14871 1.17432 0.81417 0.73195 0.62485 0.95050 0.87663 0.81041 0.19451 0.13049 0.03264 1.17439 0.81412 0.74807 0.59678 0.78189 0.89052 0.92624 0.11529 0.13609 0.14951 1.17429 0.81420 0.72594 0.67698 0.80858 0.85954 0.97114 0.05805 0.13938 0.23444 1.17431 0.81410 0.72895 0.69170 0.89560 0.89929 0.84842 0.11274 0.20788 0.13161 1.17438 0.81392 0.75728 0.38313 0.90622 0.92055 0.77029 -0.17926 -0.21737 0.21147 1.17444 0.81392 0.78793 0.23924 0.83658 0.84285 0.84678 0.14200 0.12026 0.06327 1.17436 0.81403 0.75229 0.53697 0.93326 0.92365 0.77294 0.16979 0.14281 0.24751 1.17436 0.81400 0.75223 0.54006 0.91923 0.94523 0.76517 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0.28144 0.51033 0.25998 0.51182 0.27121 0.51286 0.29387 0.50944 0.26124 0.51684 0.27817 0.51518 0.28526 0.50902 0.26414 0.50015 0.26119 0.51428 0.28593 0.50888 0.26608 0.48182 0.16631 0.52080 0.23808 0.51518 0.21864 0.52011 0.25234 0.51991 0.25097 0.51996 0.24922 0.50355 0.20369 0.51976 0.22083 0.51079 0.23843 0.51491 0.26007 0.51030 0.23308 0.51221 0.24226 0.51428 0.26720 0.51253 0.24507 0.51662 0.25632 0.51265 0.23631 0.51665 0.25762 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Cl O O O N N 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 0.001857 -0.268109 -0.266557 -0.302770 -0.108361 -0.376686 -0.163126 0.008554 -0.383634 -0.340471 -0.332890 -0.462545 -0.504578 0.459380 0.132723 -0.467614 -0.372240 0.165820 -0.224608 -0.233514 0.247372 -0.250199 -0.371387 0.612793 -0.508452 -0.419110 -0.658022 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0.41079 0.41202 0.41911 0.41976 0.42404 0.42731 0.43157 0.43285 0.44141 0.45127 0.45528 0.45842 0.46036 0.47731 0.48323 0.48697 0.49820 0.50643 0.51349 0.52438 0.53534 0.53735 0.54062 0.54854 0.55915 0.56471 0.57472 0.58085 0.60623 0.60867 0.62159 0.63123 0.63418 0.64431 0.64801 0.65924 0.67260 0.68744 0.69512 0.71563 0.71697 0.72260 0.73541 0.75546 0.76494 0.77208 0.78161 0.79753 0.80725 0.81814 0.83204 0.83498 0.84127 0.84724 0.85880 0.88122 0.88368 0.89900 0.90218 0.90684 0.91021 0.91757 0.92753 0.93135 0.94755 0.96119 0.96316 0.96830 0.97669 0.98708 1.00400 1.01533 1.02686 1.03308 1.03914 1.04655 1.05386 1.06331 1.06424 1.06993 1.07816 1.09419 1.10347 1.10504 1.11265 1.11629 1.12875 1.13020 1.13946 1.14664 1.16049 1.16309 1.16983 1.17910 1.19457 1.20854 1.21358 1.22977 1.23709 1.24138 1.26140 1.27158 1.29087 1.33830 1.35118 1.37010 1.37691 1.44570 1.48466 1.49268 1.52664 1.53166 1.58558 1.73544 1.75895 1.78540 5.89701 5.92251 5.96041 8.84731 22.27457 22.32978 22.48001 22.49842 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221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 0.74383 1.22402 0.97466 1.01013 1.08674 0.93006 1.79733 1.80302 1.78719 0.22788 0.22740 0.22879 0.85225 0.92559 0.72242 0.86548 0.96885 0.67955 1.13241 0.85936 0.94416 0.92149 1.08524 1.20888 1.10986 0.32336 0.36909 0.32833 1.13250 0.85923 0.96832 0.86162 1.21424 1.09199 1.07533 0.44813 0.34384 0.31650 1.13228 0.85945 0.93625 0.90850 1.20095 1.18285 1.05919 0.41368 0.38409 0.25374 1.15941 0.83085 0.82956 0.76396 1.03520 1.06921 0.90328 0.22921 0.23244 0.05028 1.15914 0.83111 0.82258 0.72756 1.02408 1.05518 1.03780 0.24428 0.28250 0.21139 1.15912 0.83118 0.80891 0.72581 0.93929 0.96586 1.17673 0.08110 0.12185 0.36388 1.17446 0.81398 0.74267 0.55801 0.92614 0.85895 0.75523 0.05378 0.08831 0.03473 1.17431 0.81416 0.73136 0.62484 0.82965 0.90327 0.90932 0.11144 0.14389 0.13778 1.17431 0.81419 0.73245 0.61969 0.95032 0.87307 0.81850 0.18927 0.13231 0.03489 1.17441 0.81412 0.74605 0.60802 0.76833 0.89544 0.92177 0.10898 0.13893 0.14596 1.17425 0.81421 0.72764 0.66956 0.81303 0.86357 0.98198 0.04759 0.12526 0.21630 1.17431 0.81412 0.72936 0.68312 0.88384 0.91245 0.84817 0.10009 0.21480 0.12549 1.17442 0.81397 0.75656 0.40069 0.89541 0.89752 0.78420 -0.15453 -0.18625 0.16906 1.17451 0.81398 0.78620 0.23956 0.83743 0.83514 0.82196 0.13966 0.10891 0.09163 1.17439 0.81406 0.75119 0.55591 0.92306 0.90244 0.78581 0.14089 0.15891 0.24380 1.17439 0.81402 0.75161 0.55721 0.91323 0.91777 0.78128 0.01018 0.22809 0.22883 1.17427 0.81388 0.74358 0.49708 0.87834 0.86606 0.88529 0.07120 0.01772 -0.07254 1.17442 0.81415 0.75545 0.51914 0.91117 0.91277 0.77830 -0.01034 0.14419 0.22149 1.17442 0.81414 0.75493 0.52458 0.92342 0.90153 0.77780 0.06003 0.06515 0.23216 1.17445 0.81375 0.76894 0.35644 0.82530 0.90663 0.79348 0.08471 0.02479 -0.02989 1.17442 0.81417 0.75503 0.53410 0.93217 0.89128 0.77830 0.13979 0.01540 0.21107 1.17437 0.81392 0.75233 0.56528 0.84333 0.86872 0.90511 0.08952 0.13056 0.20286 1.17440 0.81398 0.76270 0.31861 0.84466 0.83026 0.89036 -0.00286 -0.01297 -0.21834 1.17422 0.81404 0.73855 0.54477 0.88305 0.89475 0.88730 0.15482 0.21231 0.19200 1.17440 0.81388 0.72963 0.74890 0.85467 0.92899 0.77043 0.20121 0.16543 -0.01823 1.17427 0.81435 0.73334 0.71098 0.77418 0.96181 0.94471 0.09217 0.23036 0.20129 1.17426 0.81436 0.73329 0.70851 0.96154 0.82216 0.90131 0.23699 0.13025 0.17870 1.17435 0.81430 0.74846 0.68733 0.97843 0.83406 0.82013 0.21427 0.12607 0.12926 0.51371 0.28117 0.51352 0.26504 0.50891 0.28314 0.50948 0.29960 0.51217 0.25891 0.51603 0.27530 0.51219 0.29200 0.51222 0.25292 0.50391 0.25149 0.51157 0.29492 0.51194 0.26193 0.47475 0.14693 0.51633 0.25054 0.51257 0.22416 0.51632 0.25935 0.51631 0.25911 0.51604 0.25689 0.50211 0.19364 0.51628 0.23162 0.50976 0.23110 0.51114 0.27521 0.51216 0.25147 0.51183 0.24890 0.51010 0.28139 0.51184 0.24151 0.51139 0.26313 0.51195 0.23531 0.51167 0.26329 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Cl O O O N N 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 -0.055196 -0.282160 -0.311697 -0.330975 -0.103400 -0.395642 -0.173733 -0.006242 -0.380015 -0.339001 -0.322026 -0.433392 -0.485753 0.448954 0.151045 -0.450460 -0.376603 0.125128 -0.220744 -0.228155 0.281387 -0.245744 -0.346000 0.599208 -0.495783 -0.369310 -0.637460 -0.661374 -0.526666 0.205112 0.221437 0.207947 0.190920 0.228923 0.208667 0.195809 0.234864 0.244596 0.193511 0.226126 0.378321 0.233123 0.263266 0.224339 0.224576 0.227079 0.304248 0.252102 0.259136 0.213643 0.236373 0.239272 0.208511 0.246645 0.225476 0.252748 0.225039 0.00000 -1.50728768e-01 2.29386441e+00 -2.01202258e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3831 5.8304 -5.1141 7.7649 -154.7743 -171.6761 -183.3352 -20.8863 13.4120 0.2163 15.1542 -1.7475 -13.4067 -20.8863 13.4120 0.2163 -19.6037 -16.8581 -229.9182 18.7337 98.9761 -131.5990 29.8038 3.7973 -78.5104 23.3152 -20744.8101 -2675.0341 -2571.8845 110.4335 370.4556 456.4921 -88.2103 384.8716 -228.8332 -3897.1723 -4513.4267 -905.3548 44.2690 225.5728 210.2851 0 -1703.3917026 7.44E-9 2.144E-5 11.2667882,-1.2992407,-9.9675475,-15.5284596,9.9715054,0.160808 C01 [X(C22H28Cl1N3O3)] -0.1507288 2.2938644 -2.0120226 @ -0.000031024 -0.000030535 0.000052327 -0.000009943 -0.000001797 -0.000001924 -0.000051453 0.000026276 -0.000005865 -0.000010054 0.000022353 -0.000009756 -0.000004911 -0.000001157 0.000002695 0.000016646 -0.000041618 0.000005082 0.000045476 -0.000083298 0.000083920 -0.000042466 -0.000036053 -0.000015625 0.000017403 0.000007923 -0.000014015 0.000012735 0.000019394 -0.000001601 0.000001409 0.000016034 -0.000001415 0.000062344 0.000056454 -0.000011218 0.000000556 -0.000004814 -0.000021232 -0.000000746 -0.000009796 0.000003016 -0.000026626 -0.000019849 0.000089053 0.000008393 -0.000000597 0.000010921 0.000005740 -0.000010585 0.000003981 0.000023406 -0.000006642 -0.000015632 -0.000004345 -0.000000876 0.000000194 -0.000003577 0.000005942 -0.000003082 0.000015552 -0.000011563 -0.000009667 0.000006191 -0.000001005 -0.000000275 0.000022887 -0.000007366 -0.000035357 0.000027206 -0.000004459 -0.000013657 -0.000052708 0.000020846 0.000029074 0.000004284 -0.000021491 -0.000024915 -0.000038871 -0.000006340 0.000004338 -0.000023898 0.000063784 -0.000005828 0.000012226 -0.000002787 -0.000012569 0.000000715 0.000000079 -0.000017137 0.000014336 -0.000012507 -0.000006186 -0.000012650 0.000003238 -0.000015355 -0.000000924 -0.000000667 0.000001617 -0.000004975 -0.000004051 0.000001731 0.000004435 0.000010230 0.000001032 -0.000004457 0.000003688 -0.000000130 0.000029083 -0.000014558 -0.000023316 -0.000063198 0.000031536 -0.000008377 -0.000005648 0.000003651 -0.000002016 0.000007616 -0.000002896 0.000004691 0.000046907 -0.000004741 -0.000011829 -0.000001546 0.000002209 -0.000000225 -0.000008623 0.000000612 -0.000008463 -0.000000525 -0.000000868 0.000004491 0.000001068 -0.000003737 -0.000002631 0.000001979 -0.000001913 0.000003207 -0.000006007 -0.000004641 0.000005718 0.000013764 -0.000005270 0.000000453 0.000016606 0.000028404 -0.000023716 0.000007411 0.000015582 -0.000015307 0.000005899 0.000005029 -0.000002673 -0.000004447 -0.000003279 0.000001423 -0.000002182 -0.000000912 0.000003611 -0.000009403 0.000002099 0.000005847 0.000003386 0.000008038 0.000008954 -0.000002590 0.000008425 0.000001495 -0.000007864 0.000000846 0.000012125 389.70669999999967 AuxInfo=1/0/N:27,28,29,22,19,20,16,17,10,11,23,25,12,13,9,14,8,18,26,24,21,15,1,6,7,5,3,4,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,16.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:57ClOO1ONNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s5s8;s5;s2s10;s6s8;s5;s13;s3s6;s14;s14;s15;s16;s17;s4s18;s19s20;s18;s7;s21s24;s1s23s24;s7;s7;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s16;s17;s19;s20;s22;s23;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000194987 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H28ClN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 389.70669999999967 0 1 AuxInfo=1/0/N:27,28,29,22,19,20,16,17,10,11,23,25,12,13,9,14,8,18,26,24,21,15,1,6,7,5,3,4,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,16.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:57ClOO1ONNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s5s8;s5;s2s10;s6s8;s5;s13;s3s6;s14;s14;s15;s16;s17;s4s18;s19s20;s18;s7;s21s24;s1s23s24;s7;s7;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s16;s17;s19;s20;s22;s23;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9980.inp" -scrdir="/scratch/" chk=000194987-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 000194987 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 35 16 16 16 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000054 0.080291 0.017787 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.073454e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2807.9710704903 354 820 354 111 111 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 57 57 57 1.00e+00 60 F C22H28ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.70669999999967 AuxInfo=1/0/N:27,28,29,22,19,20,16,17,10,11,23,25,12,13,9,14,8,18,26,24,21,15,1,6,7,5,3,4,2/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,16.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:57ClOO1ONNNCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s5s8;s5;s2s10;s6s8;s5;s13;s3s6;s14;s14;s15;s16;s17;s4s18;s19s20;s18;s7;s21s24;s1s23s24;s7;s7;s4;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s6;s16;s17;s19;s20;s22;s23;s25;s27;s27;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2744103 0.0527141 0.0515858 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= 27495 NPrTT= 138242 LenC2= 20556 LenP2D= 60793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 354 RedAO= T EigKep= 2.84D-04 NBF= 354 NBsUse= 354 1.00D-06 EigRej= -1.00D+00 NBFU= 354 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= 315 315 315 315 317 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1702.95441644780 -1702.30069488288 0.653721564914 -1702.89089882257 -0.590203939683 -1703.36352625794 -0.472627435369 -1703.35378212476 0.009744133179 -1703.38875872079 -0.034976596034 -1703.39155415168 -0.002795430886 -1703.39168952760 -0.000135375928 -1703.39173150091 -0.000041973307 -1703.39166918742 0.000062313491 -1703.39166983312 -0.000000645699 -1703.39166796686 0.000001866259 -1703.39167806156 -0.000010094698 -1703.39167927669 -0.000001215134 -1703.39167930172 -0.000000025024 -1703.39167930431 -0.000000002590 -1703.39167930439 -0.000000000084 -1703.39167930437 0.000000000020 -1703.39167930 18 1.695927034239e+03 -9.606908221151e+03 3.399618437118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 399448 IEndB= 399448 NGot= 939524096 MDV= 939266959 LenX= 939266959 LenY= 939141202 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 939523168 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= 610000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.70D-14 1.00D-09 XBig12= 6.52D+02 1.40D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.70D-14 1.00D-09 XBig12= 1.89D+02 2.40D+00. 171 vectors produced by pass 2 Test12= 2.70D-14 1.00D-09 XBig12= 6.31D-01 5.71D-02. 171 vectors produced by pass 3 Test12= 2.70D-14 1.00D-09 XBig12= 2.57D-04 1.20D-03. 112 vectors produced by pass 4 Test12= 2.70D-14 1.00D-09 XBig12= 4.16D-08 1.54D-05. 8 vectors produced by pass 5 Test12= 2.70D-14 1.00D-09 XBig12= 3.39D-12 2.40D-07. 3 vectors produced by pass 6 Test12= 2.70D-14 1.00D-09 XBig12= 1.99D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 807 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.160 49.715 244.359 -10.611 13.664 248.615 600.140 129.636 444.951 -23.435 36.558 485.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10895.700S Thu Nov 2 09:33:21 2017 -100.69594 -18.81161 -18.76047 -18.70922 -14.02926 -14.00066 -13.99430 -9.98474 -9.98020 -9.96654 -9.96605 -9.95623 -9.94716 -9.94061 -9.93654 -9.92728 -9.92491 -9.92083 -9.91918 -9.91670 -9.91508 -9.91419 -9.91157 -9.90974 -9.90502 -9.90399 -9.90369 -9.90310 -9.89822 -9.17497 -7.00071 -6.98705 -6.98666 -0.98502 -0.93381 -0.92161 -0.87594 -0.84155 -0.82223 -0.79615 -0.77256 -0.75831 -0.71359 -0.69966 -0.69561 -0.68287 -0.67064 -0.66275 -0.65302 -0.64215 -0.63118 -0.60876 -0.58567 -0.56502 -0.55037 -0.54344 -0.53800 -0.52124 -0.51503 -0.49943 -0.49451 -0.46820 -0.46433 -0.45659 -0.44255 -0.43614 -0.43012 -0.42905 -0.42623 -0.42486 -0.41336 -0.41115 -0.40785 -0.40090 -0.39932 -0.39238 -0.38234 -0.38078 -0.37516 -0.36889 -0.36789 -0.36303 -0.36014 -0.35684 -0.35212 -0.34877 -0.34632 -0.34075 -0.33846 -0.33408 -0.32296 -0.32176 -0.31474 -0.31025 -0.30840 -0.30503 -0.29552 -0.29289 -0.29106 -0.26862 -0.26147 -0.25989 -0.24168 -0.22367 -0.21768 -0.20707 -0.20653 -0.19682 -0.18829 -0.17422 -0.16872 -0.05821 -0.03721 -0.03608 -0.03541 -0.01187 0.02431 0.02589 0.05356 0.07052 0.07250 0.08040 0.08222 0.09392 0.09509 0.09771 0.09908 0.10366 0.10650 0.11400 0.11757 0.12342 0.12732 0.13017 0.13330 0.13638 0.14057 0.14225 0.14495 0.14726 0.15425 0.15536 0.15581 0.15698 0.16179 0.16355 0.16548 0.16690 0.17407 0.17463 0.17864 0.18279 0.18990 0.19247 0.19650 0.19718 0.20261 0.20672 0.20855 0.21251 0.21907 0.21976 0.22304 0.22533 0.23115 0.23925 0.24799 0.25388 0.25773 0.26182 0.26855 0.27116 0.27513 0.27860 0.27977 0.28156 0.28864 0.29191 0.29725 0.30337 0.30886 0.31221 0.31416 0.32084 0.32440 0.32860 0.33395 0.33873 0.34264 0.34524 0.34688 0.35106 0.35783 0.35813 0.36219 0.36606 0.36970 0.37369 0.37988 0.38322 0.38794 0.39243 0.40425 0.40578 0.40636 0.41081 0.41202 0.41914 0.41980 0.42405 0.42732 0.43154 0.43285 0.44141 0.45124 0.45527 0.45841 0.46030 0.47732 0.48322 0.48697 0.49822 0.50644 0.51347 0.52438 0.53532 0.53733 0.54061 0.54847 0.55915 0.56465 0.57471 0.58084 0.60621 0.60866 0.62157 0.63123 0.63418 0.64432 0.64802 0.65924 0.67259 0.68741 0.69512 0.71564 0.71698 0.72261 0.73543 0.75548 0.76497 0.77211 0.78161 0.79749 0.80726 0.81817 0.83203 0.83498 0.84125 0.84722 0.85879 0.88121 0.88365 0.89901 0.90218 0.90685 0.91021 0.91760 0.92752 0.93135 0.94753 0.96118 0.96316 0.96830 0.97667 0.98707 1.00399 1.01534 1.02685 1.03309 1.03914 1.04657 1.05386 1.06333 1.06422 1.06992 1.07819 1.09421 1.10350 1.10504 1.11265 1.11632 1.12874 1.13020 1.13948 1.14665 1.16047 1.16309 1.16984 1.17911 1.19456 1.20854 1.21361 1.22978 1.23713 1.24138 1.26140 1.27157 1.29087 1.33830 1.35116 1.37013 1.37692 1.44571 1.48466 1.49268 1.52657 1.53167 1.58559 1.73544 1.75896 1.78538 5.89705 5.92251 5.96044 8.84733 22.27458 22.32977 22.48001 22.49842 22.52460 22.53764 22.53803 22.55036 22.56018 22.56254 22.59551 22.60584 22.62097 22.63440 22.63888 22.66218 22.67104 22.68982 22.69645 22.72338 22.77995 22.79716 31.53527 31.54578 31.55824 41.53839 41.54536 41.59259 217.75172 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 Cl O O O N N 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 -0.055240 -0.282159 -0.311660 -0.330946 -0.103344 -0.395680 -0.173600 -0.006180 -0.380247 -0.339070 -0.322086 -0.433257 -0.485833 0.448890 0.151052 -0.450340 -0.376603 0.125165 -0.220747 -0.228097 0.280901 -0.245763 -0.346262 0.599055 -0.495004 -0.369270 -0.637495 -0.661299 -0.526613 0.205117 0.221520 0.208029 0.190918 0.228936 0.208683 0.195842 0.234835 0.244551 0.193534 0.226146 0.378329 0.233080 0.263270 0.224341 0.224551 0.227087 0.304255 0.251948 0.259151 0.213641 0.236367 0.239262 0.208489 0.246628 0.225476 0.252730 0.225018 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.055240 -0.282159 -0.311660 -0.330946 -0.103344 -0.017351 -0.173600 0.198937 0.049302 0.080783 0.082439 0.046129 -0.066153 0.448890 0.151052 -0.217259 -0.113333 0.125165 0.003594 -0.003546 0.280901 -0.018676 -0.042006 0.599055 -0.243056 -0.369270 0.071664 0.033079 0.176610 0.00000 2.26828402e-01 7.87815532e-01 2.94285586e+00 3.85160143e+02 4.97147660e+01 2.44359015e+02 -1.06105846e+01 1.36640228e+01 2.48614902e+02 -5.0319 -1.5197 -0.0009 0.0010 0.0012 5.6587 10.3573 12.2320 27.1852 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3032 11.7683 27.1218 33.5579 35.5009 43.2891 55.1277 64.1902 69.9888 81.8612 94.2483 109.8411 137.5713 143.1537 159.0810 174.6273 183.5604 192.4006 209.1996 223.5340 231.0173 238.0097 247.9869 262.3567 277.2508 279.8614 298.0483 314.2190 327.4676 332.9791 341.6831 364.4468 383.0845 394.8328 405.7055 413.5379 446.4391 454.5881 461.7899 479.7708 490.7181 560.5478 574.5123 589.2200 614.5663 617.9960 627.8662 648.7532 657.8257 683.8123 700.9332 705.6895 742.7640 746.2060 768.6027 785.9317 793.4846 800.5254 817.8799 828.0540 860.5090 865.2746 880.2166 916.5637 926.1170 943.6563 960.1043 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