Gaussian 09 GINC-KIMIK2035 CBGUSER 000210845 EM64L-G09RevD.01 20-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 403.77629999999965 0 1 AuxInfo=1/0/N:29,26,27,16,20,24,25,22,14,10,11,8,9,21,12,18,28,15,23,13,7,19,17,1,6,5,4,3,2/E:(10,11)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,27.1/rA:56ClSOO1NNCCCCCCC3CC3CC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s7;s7;s6;s12;s14;s2s13;s13;s2s15;s15;s3s16;s17;s1s18;s19;s22s23;s20;s24s26;s3s4;s28;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s18;s20;s21;s21;s22;s24;s25;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9527.inp" -scrdir="/scratch/" chk=000210845.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 000210845 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 18 18 19 20 20 21 21 22 22 23 24 24 25 26 26 27 28 29 29 29 23 17 19 21 28 28 7 8 9 10 11 14 12 13 30 10 31 32 11 33 34 35 36 37 38 15 39 40 17 18 16 41 42 19 20 21 43 44 22 23 45 24 26 46 47 48 25 49 25 27 50 51 27 52 53 29 54 55 56 1.726 1.7632 1.7524 1.4602 1.3795 1.2075 1.5017 1.5 1.4976 1.5001 1.5002 1.5 1.5459 1.5259 1.133 1.5428 1.1158 1.1104 1.5413 1.1112 1.1132 1.1118 1.1114 1.1113 1.1118 1.4971 1.1128 1.1141 1.397 1.4147 1.537 1.1129 1.111 1.3999 1.4049 1.5245 1.1083 1.1116 1.4077 1.389 1.0951 1.3953 1.3967 1.0892 1.1042 1.105 1.3916 1.0943 1.3991 1.3979 1.0906 1.0892 1.4006 1.0895 1.0879 1.4889 1.1013 1.1017 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 17 21 7 7 8 10 10 11 5 5 5 12 12 13 5 5 5 10 10 31 5 5 5 11 11 33 6 6 6 8 8 35 6 6 6 9 9 37 7 7 7 15 15 39 7 7 17 6 6 6 16 16 41 12 12 19 14 14 14 21 21 43 2 2 13 13 13 23 2 2 15 15 15 26 3 3 3 16 16 47 17 17 25 1 1 18 19 19 27 22 22 23 20 20 27 24 24 26 3 3 4 28 28 28 54 54 55 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 19 28 8 9 9 11 14 14 12 13 30 13 30 30 10 31 32 31 32 32 11 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 15 39 40 39 40 40 17 18 18 16 41 42 41 42 42 19 20 20 21 43 44 43 44 44 13 22 22 23 45 45 15 24 24 26 46 46 16 47 48 47 48 48 25 49 49 18 25 25 27 50 50 23 51 51 27 52 52 26 53 53 4 29 29 54 55 56 55 56 56 106.0138 118.0319 112.5306 114.1634 109.5852 109.6037 110.7828 111.2458 106.9937 114.5724 107.7649 117.1085 104.4986 105.0684 109.0619 112.728 108.7477 109.5983 109.0381 107.597 108.8124 108.8931 112.826 109.5428 109.4758 107.2453 109.4626 112.9065 108.2617 109.5211 108.9724 107.6272 109.235 108.2988 112.9396 109.182 109.7131 107.3918 114.7439 109.2928 107.2098 110.4952 109.5474 105.058 127.7596 114.7212 117.5052 108.5222 108.8819 113.1125 109.0812 110.5222 106.6387 119.949 121.551 118.4994 110.9759 110.9057 109.5735 109.9669 110.2898 104.9679 127.1405 111.2312 121.4894 120.4597 119.997 119.5403 118.8157 119.1474 121.9319 120.0735 119.639 120.2824 108.1548 101.6258 109.3982 113.407 112.8543 110.7216 120.673 120.2409 119.0859 119.1294 118.8897 121.9808 118.9763 120.7133 120.3104 117.8872 121.2178 120.8942 120.5742 119.7287 119.697 119.9393 120.0063 120.0541 121.9974 108.7227 129.2753 110.7563 110.5959 112.49 107.1091 107.9655 107.712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 19 19 17 17 28 28 28 21 21 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 5 5 5 13 13 13 30 30 30 5 5 12 12 30 30 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 7 7 39 39 40 40 7 7 18 18 7 7 17 17 6 6 6 41 41 41 42 42 42 12 12 20 20 12 12 19 19 14 14 14 43 43 43 44 44 44 2 2 13 13 13 13 45 45 2 2 15 15 15 15 46 46 17 17 49 49 1 1 18 18 19 19 50 50 20 20 52 52 3 3 3 4 4 4 2 2 2 2 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 28 17 17 19 19 21 21 21 28 28 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 29 29 29 29 29 29 13 22 15 24 16 47 48 4 29 12 13 30 12 13 30 10 31 32 10 31 32 11 33 34 11 33 34 8 35 36 8 35 36 9 37 38 9 37 38 16 41 42 16 41 42 15 39 40 15 39 40 15 39 40 17 18 17 18 17 18 6 35 36 6 35 36 6 35 36 6 37 38 6 37 38 6 37 38 19 20 19 20 19 20 2 22 2 22 23 45 23 45 21 43 44 21 43 44 21 43 44 2 24 2 24 26 46 26 46 3 47 48 3 47 48 3 47 48 25 49 25 49 1 25 1 25 27 50 27 50 27 52 27 52 23 51 23 51 22 51 22 51 26 53 26 53 24 53 24 53 54 55 56 54 55 56 47.8525 -136.4208 -62.7822 120.8702 -90.3474 150.0295 32.9373 -2.8219 177.8845 137.7624 -90.6571 25.8733 -96.514 35.0665 151.5969 -171.0996 66.9287 -52.3008 60.7319 -61.2397 179.5307 171.4697 52.1223 -66.8257 -61.2733 179.3793 60.4313 59.7637 -62.517 178.4303 -177.1018 60.6176 -58.4352 -60.3187 -179.1294 62.0664 176.8207 58.01 -60.7943 157.5295 38.9119 -79.4477 -80.2901 161.0923 42.7327 61.2267 -174.0374 -60.6728 -68.9343 55.8016 169.1662 175.3415 -59.9226 53.442 -117.6619 63.7468 8.8583 -169.733 124.2682 -54.3231 -59.6784 64.6045 -177.903 64.1659 -171.5512 -54.0588 -178.2957 -54.0128 63.4796 60.8051 179.0647 -63.4948 179.7463 -61.994 55.4464 -62.9178 55.3419 172.7823 76.9086 -103.3912 -47.1923 132.5079 -162.4714 17.2287 -3.6006 -178.9286 174.9568 -0.3713 178.5795 -2.0594 -0.165 179.1961 -178.7758 58.6816 -56.7384 -60.2842 177.1732 61.7531 56.6521 -65.8905 178.6894 3.1391 179.3802 -176.5701 -0.329 -178.9966 1.8243 0.7077 -178.4714 -171.7735 -59.8702 67.0607 -48.6884 63.2148 -169.8542 66.6076 178.5108 -54.5582 -175.1959 4.9453 0.8099 -179.049 -179.7398 0.2826 0.8962 -179.0814 175.8765 -4.0651 -0.3525 179.7059 -0.412 179.6516 178.7618 -1.1746 -0.6757 179.645 179.1848 -0.4946 -179.8365 -0.1561 0.1412 179.8216 0.6565 -179.5423 -179.4016 0.3996 -0.2822 179.9167 179.6542 -0.1469 123.4449 -117.9665 2.5203 -55.7812 62.8073 -176.7059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 332 336 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27966 NPrTT= 139289 LenC2= 22220 LenP2D= 66017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 4.37D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 332 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00182 0.00235 0.00398 0.00449 0.00548 0.00640 0.00655 0.00718 0.00898 0.01126 0.01240 0.01444 0.01562 0.01624 0.01841 0.01874 0.01951 0.02061 0.02072 0.02073 0.02096 0.02098 0.02103 0.02111 0.02121 0.02133 0.02142 0.02151 0.02181 0.02188 0.02482 0.02565 0.03747 0.04078 0.04120 0.04298 0.04398 0.04627 0.04854 0.04929 0.05129 0.05312 0.05352 0.05376 0.05457 0.05583 0.05652 0.06052 0.06128 0.06240 0.06596 0.06927 0.07468 0.07625 0.08060 0.08630 0.08756 0.08816 0.08929 0.08963 0.09298 0.09628 0.09736 0.10470 0.11588 0.11976 0.12577 0.12802 0.13778 0.14596 0.15346 0.15590 0.15936 0.15974 0.15990 0.15999 0.16001 0.16017 0.16019 0.16108 0.16495 0.16834 0.18298 0.18560 0.18956 0.20258 0.20761 0.21672 0.21953 0.22016 0.22496 0.22643 0.23076 0.23547 0.23656 0.24290 0.24740 0.24934 0.24986 0.25400 0.25796 0.26476 0.27111 0.27397 0.27864 0.28311 0.28800 0.29265 0.29918 0.30093 0.30336 0.30641 0.31076 0.31777 0.32108 0.32134 0.32173 0.32270 0.32300 0.32317 0.32351 0.32417 0.32437 0.32461 0.32479 0.32566 0.32605 0.32644 0.32821 0.33060 0.33124 0.33214 0.33302 0.33512 0.33612 0.33969 0.34161 0.34344 0.34412 0.34745 0.34881 0.34931 0.34951 0.35088 0.35424 0.36361 0.38297 0.39910 0.41116 0.41689 0.42008 0.44228 0.44993 0.45228 0.45866 0.45901 0.46298 0.46828 0.50135 0.53475 0.98425 RFO step: Lambda=-7.99586913D-09. 1 2 3 0.00403805 0.00004035 0.00000000 0.00003911 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 A105 A106 A107 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 3.44965 3.50593 3.47978 2.82141 2.64905 2.36539 2.82800 2.79657 2.80063 2.80446 2.80827 2.80120 2.94633 2.92154 2.09514 2.91040 2.11321 2.09046 2.90660 2.08261 2.10867 2.11736 2.09072 2.08701 2.11687 2.85786 2.09690 2.08681 2.69334 2.69393 2.91852 2.09395 2.12208 2.67849 2.67778 2.90061 2.08925 2.08699 2.68571 2.64771 2.06751 2.66933 2.67129 2.07009 2.08455 2.08890 2.66069 2.06933 2.65890 2.67204 2.06886 2.06605 2.67222 2.07052 2.07012 2.85974 2.07826 2.08837 2.08236 1.85614 2.03094 2.04336 2.05611 1.93067 1.92473 1.95413 1.97586 1.92677 1.98202 1.83866 2.02917 1.83246 1.83508 1.91070 1.96562 1.90645 1.88037 1.90716 1.89272 1.91667 1.91233 1.94835 1.90553 1.89455 1.88571 1.92540 1.95081 1.89595 1.89239 1.90866 1.89001 1.93292 1.90626 1.94061 1.89754 1.89850 1.88697 2.00765 1.89246 1.85576 1.91367 1.90469 1.88550 2.23344 2.00370 2.04575 1.96985 1.87424 1.94637 1.89343 1.91199 1.86379 2.09996 2.12513 2.05802 1.93442 1.93529 1.89602 1.89640 1.91845 1.88260 2.22930 1.95015 2.09906 2.12079 2.07755 2.08472 2.09456 2.06220 2.12390 2.11364 2.07193 2.09761 1.93115 1.81213 1.89676 1.95358 1.94075 1.92478 2.12607 2.07770 2.07940 2.07999 2.08209 2.12111 2.08551 2.09158 2.10606 2.05351 2.11183 2.11783 2.09496 2.09382 2.09440 2.09016 2.09099 2.10201 2.15179 1.92464 2.20673 1.91462 1.91161 1.93230 1.89963 1.92777 1.87725 0.74724 -2.49917 -1.01102 2.20549 -1.54708 2.63733 0.58851 -0.03707 3.09665 2.24127 -1.72722 0.27174 -1.67203 0.64267 2.64163 -2.82466 1.36709 -0.73702 1.03649 -1.05494 3.12413 2.84336 0.75047 -1.33769 -1.02363 -3.11652 1.07851 1.00779 -1.09917 3.09968 -3.05860 1.11763 -0.96671 -0.99578 -3.08505 1.11719 3.08275 0.99348 -1.08747 2.84092 0.75504 -1.28116 -1.25331 2.94399 0.90779 0.94010 3.08932 -1.17016 -1.35020 0.79901 2.82273 2.91359 -1.22038 0.80333 -1.92332 1.19130 0.34085 -2.82771 2.35877 -0.80979 -1.02566 1.11590 -3.10986 1.11731 -3.02431 -0.96689 -3.11287 -0.97130 1.08612 0.99853 3.09302 -1.13916 3.09556 -1.09314 0.95787 -1.13589 0.95861 3.00961 1.34438 -1.78445 -0.79348 2.36087 -2.85550 0.29885 -0.14555 3.10881 3.02357 -0.00526 -3.12266 0.03685 -0.00498 -3.12865 -3.08730 1.08814 -0.97781 -1.01254 -3.12029 1.09695 1.01595 -1.09180 3.12544 0.07556 3.13952 -3.07831 -0.01435 -3.13517 0.00235 0.01888 -3.12678 -3.09373 -1.08171 1.07979 -0.96309 1.04892 -3.07276 1.09330 3.10532 -1.01636 -3.03372 0.11319 0.01192 -3.12436 -3.13136 0.00911 -0.00776 3.13271 3.06468 -0.08468 -0.00067 3.13316 -0.00849 3.13219 3.13723 -0.00527 -0.00786 3.14059 3.12841 -0.00632 3.13790 -0.01058 -0.00257 3.13214 0.01152 -3.13804 -3.12225 0.01139 -0.00704 -3.14062 3.13546 0.00188 2.86635 -1.33289 0.73436 -0.28342 1.80053 -2.41541 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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-0.00054 0.00114 -0.00034 -0.00076 0.00008 0.00006 -0.00004 -0.00005 -0.00040 -0.00042 -0.00043 0.00057 0.00103 0.00010 0.00012 0.00012 0.00008 0.00010 0.00010 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 -0.00004 -0.00005 -0.00003 0.00004 0.00007 0.00006 0.00011 0.00014 0.00013 0.00062 0.00061 0.00062 0.00060 0.00059 0.00060 0.00007 0.00007 0.00006 0.00006 0.00006 0.00005 0.00006 0.00006 0.00005 -0.00007 -0.00006 -0.00006 -0.00005 -0.00007 -0.00006 0.00002 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00092 0.00093 0.00088 0.00091 0.00092 0.00087 0.00089 0.00090 0.00086 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00034 0.00038 0.00034 0.00034 0.00038 0.00034 0.00035 0.00040 0.00035 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.01851 0.02023 0.01925 0.01900 0.02072 0.01973 3.44967 3.50593 3.47979 2.82135 2.64907 2.36533 2.82801 2.79657 2.80062 2.80445 2.80826 2.80118 2.94632 2.92155 2.09513 2.91039 2.11322 2.09046 2.90662 2.08261 2.10867 2.11737 2.09072 2.08701 2.11687 2.85786 2.09691 2.08681 2.69334 2.69393 2.91852 2.09396 2.12209 2.67849 2.67778 2.90060 2.08926 2.08700 2.68571 2.64771 2.06751 2.66933 2.67129 2.07009 2.08456 2.08890 2.66069 2.06932 2.65889 2.67204 2.06886 2.06605 2.67222 2.07052 2.07012 2.85974 2.07812 2.08829 2.08256 1.85612 2.03106 2.04335 2.05611 1.93066 1.92474 1.95405 1.97589 1.92677 1.98202 1.83865 2.02918 1.83245 1.83509 1.91070 1.96562 1.90646 1.88037 1.90715 1.89272 1.91668 1.91235 1.94835 1.90552 1.89453 1.88570 1.92543 1.95080 1.89595 1.89239 1.90866 1.89000 1.93292 1.90626 1.94061 1.89751 1.89850 1.88698 2.00766 1.89245 1.85575 1.91367 1.90470 1.88549 2.23345 2.00370 2.04574 1.96991 1.87420 1.94638 1.89344 1.91195 1.86380 2.09996 2.12513 2.05802 1.93437 1.93531 1.89604 1.89641 1.91844 1.88262 2.22929 1.95015 2.09907 2.12078 2.07756 2.08471 2.09455 2.06220 2.12391 2.11363 2.07194 2.09761 1.93116 1.81216 1.89678 1.95357 1.94072 1.92477 2.12607 2.07770 2.07940 2.07998 2.08208 2.12112 2.08551 2.09158 2.10607 2.05351 2.11183 2.11783 2.09497 2.09382 2.09440 2.09015 2.09100 2.10200 2.15183 1.92432 2.20701 1.91470 1.91207 1.93175 1.90077 1.92743 1.87649 0.74732 -2.49911 -1.01106 2.20544 -1.54748 2.63690 0.58808 -0.03650 3.09769 2.24137 -1.72711 0.27186 -1.67195 0.64276 2.64173 -2.82468 1.36706 -0.73705 1.03648 -1.05496 3.12411 2.84338 0.75049 -1.33768 -1.02362 -3.11652 1.07850 1.00776 -1.09920 3.09966 -3.05864 1.11759 -0.96674 -0.99573 -3.08497 1.11725 3.08287 0.99363 -1.08734 2.84155 0.75565 -1.28054 -1.25271 2.94458 0.90839 0.94018 3.08939 -1.17010 -1.35014 0.79907 2.82277 2.91365 -1.22032 0.80338 -1.92339 1.19125 0.34079 -2.82776 2.35871 -0.80984 -1.02565 1.11591 -3.10986 1.11733 -3.02430 -0.96688 -3.11285 -0.97130 1.08612 0.99851 3.09299 -1.13919 3.09556 -1.09315 0.95786 -1.13590 0.95857 3.00958 1.34439 -1.78444 -0.79347 2.36089 -2.85548 0.29888 -0.14558 3.10880 3.02353 -0.00528 -3.12266 0.03686 -0.00496 -3.12862 -3.08638 1.08907 -0.97693 -1.01163 -3.11937 1.09782 1.01684 -1.09090 3.12629 0.07556 3.13952 -3.07832 -0.01435 -3.13518 0.00234 0.01888 -3.12678 -3.09339 -1.08133 1.08013 -0.96276 1.04930 -3.07243 1.09366 3.10572 -1.01601 -3.03369 0.11322 0.01193 -3.12434 -3.13136 0.00911 -0.00777 3.13270 3.06469 -0.08467 -0.00066 3.13316 -0.00849 3.13219 3.13723 -0.00527 -0.00786 3.14059 3.12841 -0.00632 3.13789 -0.01059 -0.00258 3.13212 0.01151 -3.13804 -3.12225 0.01138 -0.00704 -3.14062 3.13546 0.00188 2.88486 -1.31265 0.75361 -0.26443 1.82124 -2.39568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.039721 0.004038 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.923220e-07 Optimization completed on the basis of negligible forces. -- 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 16 17 18 18 19 20 20 21 21 22 22 23 24 24 25 26 26 27 28 29 29 29 23 17 19 21 28 28 7 8 9 10 11 14 12 13 30 10 31 32 11 33 34 35 36 37 38 15 39 40 17 18 16 41 42 19 20 21 43 44 22 23 45 24 26 46 47 48 25 49 25 27 50 51 27 52 53 29 54 55 56 1.8255 1.8553 1.8414 1.493 1.4018 1.2517 1.4965 1.4799 1.482 1.4841 1.4861 1.4823 1.5591 1.546 1.1087 1.5401 1.1183 1.1062 1.5381 1.1021 1.1159 1.1205 1.1064 1.1044 1.1202 1.5123 1.1096 1.1043 1.4253 1.4256 1.5444 1.1081 1.123 1.4174 1.417 1.5349 1.1056 1.1044 1.4212 1.4011 1.0941 1.4125 1.4136 1.0954 1.1031 1.1054 1.408 1.095 1.407 1.414 1.0948 1.0933 1.4141 1.0957 1.0955 1.5133 1.0998 1.1051 1.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 17 21 7 7 8 10 10 11 5 5 5 12 12 13 5 5 5 10 10 31 5 5 5 11 11 33 6 6 6 8 8 35 6 6 6 9 9 37 7 7 7 15 15 39 7 7 17 6 6 6 16 16 41 12 12 19 14 14 14 21 21 43 2 2 13 13 13 23 2 2 15 15 15 26 3 3 3 16 16 47 17 17 25 1 1 18 19 19 27 22 22 23 20 20 27 24 24 26 3 3 4 28 28 28 54 54 55 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 19 28 8 9 9 11 14 14 12 13 30 13 30 30 10 31 32 31 32 32 11 33 34 33 34 34 8 35 36 35 36 36 9 37 38 37 38 38 15 39 40 39 40 40 17 18 18 16 41 42 41 42 42 19 20 20 21 43 44 43 44 44 13 22 22 23 45 45 15 24 24 26 46 46 16 47 48 47 48 48 25 49 49 18 25 25 27 50 50 23 51 51 27 52 52 26 53 53 4 29 29 54 55 56 55 56 56 106.3492 116.3645 117.0757 117.8064 110.6191 110.2789 111.9631 113.2085 110.3955 113.5612 105.3474 116.2631 104.9925 105.1425 109.4749 112.622 109.2315 107.7373 109.272 108.4449 109.817 109.5684 111.6323 109.1788 108.5498 108.0431 110.3175 111.7734 108.6298 108.426 109.3581 108.2896 110.7484 109.2206 111.1885 108.7208 108.7758 108.1155 115.0297 108.4297 106.327 109.6454 109.1308 108.031 127.9668 114.8036 117.2128 112.864 107.386 111.5186 108.4857 109.5491 106.7875 120.319 121.7612 117.916 110.8343 110.8837 108.6337 108.6558 109.9191 107.8652 127.7295 111.7351 120.2675 121.5122 119.0346 119.4454 120.0096 118.1553 121.6907 121.1026 118.7127 120.1843 110.647 103.8272 108.6765 111.9316 111.1968 110.2819 121.815 119.0437 119.1406 119.1746 119.2947 121.5307 119.4912 119.8387 120.6686 117.6576 120.9988 121.3424 120.0326 119.9669 120.0005 119.7571 119.8052 120.4362 123.2887 110.2735 126.4361 109.6999 109.5274 110.7124 108.8405 110.4529 107.5585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 19 19 17 17 28 28 28 21 21 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 5 5 5 13 13 13 30 30 30 5 5 12 12 30 30 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 7 7 39 39 40 40 7 7 18 18 7 7 17 17 6 6 6 41 41 41 42 42 42 12 12 20 20 12 12 19 19 14 14 14 43 43 43 44 44 44 2 2 13 13 13 13 45 45 2 2 15 15 15 15 46 46 17 17 49 49 1 1 18 18 19 19 50 50 20 20 52 52 3 3 3 4 4 2 2 2 2 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 28 17 17 19 19 21 21 21 28 28 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 29 29 29 29 29 13 22 15 24 16 47 48 4 29 12 13 30 12 13 30 10 31 32 10 31 32 11 33 34 11 33 34 8 35 36 8 35 36 9 37 38 9 37 38 16 41 42 16 41 42 15 39 40 15 39 40 15 39 40 17 18 17 18 17 18 6 35 36 6 35 36 6 35 36 6 37 38 6 37 38 6 37 38 19 20 19 20 19 20 2 22 2 22 23 45 23 45 21 43 44 21 43 44 21 43 44 2 24 2 24 26 46 26 46 3 47 48 3 47 48 3 47 48 25 49 25 49 1 25 1 25 27 50 27 50 27 52 27 52 23 51 23 51 22 51 22 51 26 53 26 53 24 53 24 53 54 55 56 54 55 42.8137 -143.192 -57.9273 126.3655 -88.6411 151.1077 33.719 -2.1238 177.4252 128.4151 -98.9625 15.5697 -95.8004 36.822 151.3542 -161.841 78.3286 -42.2281 59.3866 -60.4438 178.9994 162.9125 42.9988 -76.6441 -58.6495 -178.5632 61.7939 57.7419 -62.9777 177.5983 -175.2447 64.0357 -55.3883 -57.0538 -176.7601 64.0102 176.6287 56.9224 -62.3073 162.773 43.2607 -73.4049 -71.8094 168.6783 52.0127 53.8639 177.0048 -67.045 -77.3609 45.7801 161.7303 166.9365 -69.9226 46.0276 -110.1981 68.2567 19.5292 -162.0159 135.1478 -46.3974 -58.7662 63.9363 -178.1819 64.0172 -173.2803 -55.3985 -178.3541 -55.6516 62.2302 57.2116 177.2173 -65.269 177.3623 -62.6321 54.8817 -65.0814 54.9242 172.4379 77.0274 -102.2416 -45.463 135.268 -163.6079 17.123 -8.3395 178.1216 173.2377 -0.3012 -178.9154 2.1113 -0.2851 -179.2584 -176.8892 62.3456 -56.0245 -58.014 -178.7792 62.8507 58.2096 -62.5556 179.0743 4.3295 179.8811 -176.3739 -0.8222 -179.6322 0.1347 1.0819 -179.1512 -177.2574 -61.9774 61.8675 -55.1813 60.0987 -176.0563 62.6417 177.9217 -58.2334 -173.8191 6.4856 0.6829 -179.0125 -179.414 0.5217 -0.4448 179.4909 175.593 -4.8518 -0.0382 179.517 -0.4864 179.4615 179.7501 -0.3019 -0.4505 179.9426 179.2446 -0.3623 179.7883 -0.6062 -0.1473 179.4581 0.6599 -179.7962 -178.8916 0.6524 -0.4035 -179.9446 179.6486 0.1076 164.2295 -76.3688 42.0758 -16.239 103.1627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.77629999999965 AuxInfo=1/0/N:29,26,27,16,20,24,25,22,14,10,11,8,9,21,12,18,28,15,23,13,7,19,17,1,6,5,4,3,2/E:(10,11)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,27.1/rA:56ClSOO1NNCCCCCCC3CC3CC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s7;s7;s6;s12;s14;s2s13;s13;s2s15;s15;s3s16;s17;s1s18;s19;s22s23;s20;s24s26;s3s4;s28;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s18;s20;s21;s21;s22;s24;s25;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1749541 0.0746803 0.0616413 -13.99195 -10.02330 -9.96132 -9.94845 -9.94507 -9.93994 -9.92989 -9.92801 -9.92323 -9.92223 -9.91956 -9.91822 -9.91779 -9.91667 -9.91612 -9.91555 -9.91357 -9.91101 -9.90894 -9.90812 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 1 0.0014 2.9070 1.0517 3.0914 -199.1249 -185.1985 -173.1742 -9.7364 -10.0578 -8.4730 -13.2924 0.6341 12.6583 -9.7364 -10.0578 -8.4730 -87.7430 181.7934 51.6318 -13.9529 67.0879 108.0131 -9.2309 60.4657 56.4731 20.9266 -15749.7712 -5400.2087 -2358.5305 50.6961 -1205.9006 229.9361 -582.6202 -288.0008 -420.9804 -3501.1421 -2855.7375 -1293.9243 -472.4962 -59.6327 142.9003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.77629999999965 AuxInfo=1/0/N:29,26,27,16,20,24,25,22,14,10,11,8,9,21,12,18,28,15,23,13,7,19,17,1,6,5,4,3,2/E:(10,11)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,27.1/rA:56ClSOO1NNCCCCCCC3CC3CC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s7;s7;s6;s12;s14;s2s13;s13;s2s15;s15;s3s16;s17;s1s18;s19;s22s23;s20;s24s26;s3s4;s28;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s18;s20;s21;s21;s22;s24;s25;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1660415 0.0720261 0.0581590 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= 330 332 333 334 335 MxSgAt= 56 MxSgA2= 56. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 27966 NPrTT= 139289 LenC2= 21990 LenP2D= 65162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 5.35D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 333 333 334 337 338 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -2008.46693081426 -2008.54021908883 -0.073288274565 -2008.83401950118 -0.293800412353 -2007.41902537758 1.414994123599 -2008.79728993694 -1.378264559360 -2008.97168378766 -0.174393850714 -2008.97206287307 -0.000379085418 -2008.97255289204 -0.000490018967 -2008.97259768177 -0.000044789727 -2008.97243412224 0.000163559531 -2008.97244221514 -0.000008092898 -2008.97243819311 0.000004022028 -2008.97244369979 -0.000005506684 -2008.97244383294 -0.000000133150 -2008.97244383645 -0.000000003506 -2008.97244383730 -0.000000000852 -2008.97244383744 -0.000000000142 -2008.97244383734 0.000000000096 -2008.97244384 18 2.002082913509e+03 -1.082786607751e+04 3.762215031912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411782 IEndB= 411782 NGot= 939524096 MDV= 939258915 LenX= 939258915 LenY= 939128874 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.49575738e-04 1.14369599e+00 4.13785718e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 17 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024130767 -0.035125819 -0.018662338 0.045219340 -0.007381218 0.015176261 -0.000920085 0.010670315 0.018174305 -0.009688941 -0.034709438 -0.060390017 -0.007700614 -0.015857228 -0.005322682 0.001716688 0.017500231 -0.007413430 0.010275493 0.008651009 -0.013708530 -0.000861854 0.010375750 -0.000449945 0.000608237 0.008699706 0.004241591 -0.001745780 -0.012267049 0.001213628 -0.002705504 -0.012859225 0.002097370 0.010182284 0.005339653 -0.013627922 -0.007110324 0.001421445 -0.014144108 0.002984295 -0.015383801 -0.000588923 -0.001044991 0.007293421 -0.008675361 0.000976792 -0.002587383 -0.002912027 -0.004079870 -0.010007835 0.003011377 -0.001819425 0.002788950 -0.001937811 -0.008177721 0.012668712 0.001398985 -0.001773541 0.001206263 -0.005528200 0.000404077 0.005560666 0.002262647 0.001390045 -0.008275758 0.003871418 0.012158495 0.015739511 0.010083494 0.001639688 -0.000086451 0.009759802 0.001284329 -0.005730866 0.002481660 -0.005979720 0.010653569 0.002855973 -0.001466867 0.004749243 0.008683505 0.005388437 0.025125848 0.045784671 -0.009647804 -0.007335428 0.016791012 -0.007419691 0.003705591 0.011548916 -0.005051834 0.003859650 0.000333835 -0.000240172 0.000170907 0.002291564 -0.003710151 -0.001265082 -0.004485824 -0.001802722 0.000404580 -0.001904342 0.001637790 0.003504429 0.001538186 0.000986670 0.000702436 0.002555535 0.002781764 0.000117018 -0.002870257 0.000730218 0.003248219 -0.003036926 -0.001425382 -0.001993547 0.003531690 -0.003026965 -0.005035829 0.003743886 0.002676781 -0.001058098 0.002530445 0.002417534 0.004091523 0.001412350 -0.002241286 0.004248527 -0.001067703 -0.000507440 0.004991982 -0.002641461 0.004353270 -0.002273235 0.001497211 -0.000454257 0.001528068 -0.003671607 0.004371777 0.001218554 -0.005322072 0.002044869 0.000223761 -0.001603913 0.000236983 0.001898071 -0.000015392 0.001225603 -0.002584525 0.001248897 -0.000037374 -0.002905543 0.001106398 -0.002076950 0.003871031 0.000796387 -0.000744029 0.001749162 0.004855512 -0.001740722 -0.001520929 -0.002133123 0.000134389 -0.002666183 -0.001498817 0.001506937 0.000932667 -0.003265783 0.060390017 0.010286034 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2008.99997018831 -2008.99997036796 -0.000000179652 -2009.00026300145 -0.000292633493 -2009.00026124714 0.000001754313 -2009.00026337940 -0.000002132258 -2009.00027171719 -0.000008337791 -2009.00027196156 -0.000000244374 -2009.00027196319 -0.000000001630 -2009.00027196358 -0.000000000393 -2009.00027196369 -0.000000000105 -2009.00027196359 0.000000000095 -2009.00027196 11 2.000828811059e+03 -1.072658235226e+04 3.712248465532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411782 IEndB= 411782 NGot= 939524096 MDV= 939258915 LenX= 939258915 LenY= 939128874 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 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704031 -88.098267 -18.802151 -18.758336 -13.994089 -13.990327 -10.028611 -9.970568 -9.953383 -9.951864 -9.949933 -9.941234 -9.935688 -9.925633 -9.924918 -9.924621 -9.924323 -9.924101 -9.923125 -9.920174 -9.916976 -9.915296 -9.915212 -9.914899 -9.914170 -9.911733 -9.907077 -9.904628 -9.897997 -9.183031 -7.699612 -7.008778 -6.995070 -6.994742 -5.723086 -5.717631 -5.708739 -1.003059 -0.926893 -0.861745 -0.829693 -0.813421 -0.795792 -0.771259 -0.730720 -0.724637 -0.717653 -0.700775 -0.691574 -0.684579 -0.681068 -0.667286 -0.635962 -0.623169 -0.600774 -0.583882 -0.579509 -0.558934 -0.551759 -0.539154 -0.525259 -0.520799 -0.501251 -0.491522 -0.468129 -0.456898 -0.448852 -0.446512 -0.441213 -0.428539 -0.425270 -0.420548 -0.418658 -0.416237 -0.409423 -0.405067 -0.403549 -0.396871 -0.396361 -0.389801 -0.383771 -0.376002 -0.367796 -0.364033 -0.361248 -0.358848 -0.353926 -0.350318 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2.867124 2.905755 2.726850 2.795971 2.822476 2.919382 2.822289 2.863578 2.908064 2.950744 2.945645 3.003052 2.839586 2.876778 2.705109 2.978625 2.961328 2.782107 2.658310 2.981504 2.784664 2.843250 2.655206 2.939243 3.161449 2.663603 2.829898 2.696485 2.809110 2.691941 2.783065 2.872821 3.104879 2.897257 2.846936 2.932270 2.807227 2.836940 3.000440 2.775712 2.861100 2.981373 2.851277 3.032435 3.013669 2.979416 3.106314 3.080938 4.115780 4.031665 5.122756 4.875959 13.867914 13.846222 13.879821 16.518928 16.516390 16.579641 29.830713 34.864209 57.407805 57.405249 57.405605 57.406560 57.410775 57.408076 57.404566 57.407367 57.406937 57.405321 57.403229 57.387332 57.403586 57.385904 57.386193 57.391580 57.396753 57.395145 57.398295 57.389895 57.391035 57.384924 57.387875 80.072241 80.071109 105.847745 105.846372 495.394905 561.934660 2.000828811059D+03 PT33527.300S 2017-11-20T16:51:44.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 0.74381 1.22405 0.97433 1.00990 1.08638 0.92581 1.79741 1.79183 1.79982 0.22769 0.22774 0.22739 0.85621 0.78973 0.88813 0.84745 0.70575 0.88975 0.74099 1.22742 0.97713 1.00692 1.07027 0.87197 1.79846 1.79279 1.80758 0.21092 0.21105 0.20897 0.70139 0.63835 0.82461 0.59103 0.29243 0.76309 1.13237 0.85931 0.95170 0.87242 1.15365 1.11145 1.17367 0.34965 0.26970 0.37345 1.13244 0.85924 0.97295 0.83204 1.13124 1.17641 1.10777 0.39136 0.38226 0.22752 1.15951 0.83070 0.83492 0.79734 0.88745 1.18983 0.90190 0.06895 0.40007 0.03029 1.15954 0.83071 0.84038 0.78698 0.89292 1.18473 0.89214 0.07168 0.38265 0.03833 1.17436 0.81395 0.72512 0.63759 0.80427 0.86449 0.91930 -0.01023 0.04671 0.18986 1.17435 0.81407 0.73151 0.64559 0.86974 0.91033 0.84446 0.08688 0.17870 0.11835 1.17431 0.81407 0.72861 0.66869 0.87553 0.92923 0.82959 0.07655 0.18078 0.10315 1.17435 0.81413 0.73103 0.63859 0.87499 0.92093 0.82892 0.10146 0.18513 0.11420 1.17433 0.81410 0.72985 0.65296 0.86626 0.90977 0.85227 0.07286 0.18383 0.13196 1.17423 0.81407 0.71708 0.71570 0.90880 0.89631 0.88479 0.20541 0.19886 0.14336 1.17435 0.81376 0.75485 0.36463 0.84187 0.90473 0.85440 -0.04753 -0.13158 -0.13575 1.17435 0.81418 0.73139 0.63596 0.80766 0.89446 0.92339 0.04446 0.17925 0.14305 1.17436 0.81380 0.75833 0.35076 0.80975 0.88155 0.91117 0.05889 -0.13392 -0.16581 1.17427 0.81418 0.72782 0.60436 0.85379 0.91026 0.90945 0.06560 0.17944 0.14634 1.17430 0.81376 0.73742 0.68834 0.84698 0.89766 0.88537 0.09823 0.14818 0.19761 1.17432 0.81390 0.74929 0.50978 0.84908 0.90371 0.88865 0.23164 -0.09492 0.22616 1.17429 0.81378 0.74087 0.62909 0.83108 0.85503 0.95268 0.16898 0.13763 0.09311 1.17437 0.81398 0.75500 0.52881 0.80074 0.88727 0.93989 0.20927 0.14385 0.16332 1.17440 0.81415 0.74690 0.62509 0.86112 0.90649 0.82686 0.07534 0.15653 0.13948 1.17437 0.81398 0.75510 0.52258 0.83594 0.90531 0.88191 0.22790 -0.07224 0.18834 1.17436 0.81389 0.74805 0.66028 0.84341 0.86640 0.89284 0.13200 -0.01241 0.10500 1.17437 0.81399 0.75475 0.52183 0.79890 0.89613 0.93171 0.20892 0.03804 0.12605 1.17435 0.81403 0.75208 0.53054 0.83014 0.94473 0.85827 0.11834 0.15104 0.07678 1.17439 0.81412 0.75560 0.51356 0.80035 0.90059 0.92097 0.22467 0.17485 -0.03915 1.17438 0.81414 0.75493 0.52564 0.79871 0.88248 0.94113 0.18143 0.05111 0.11406 1.17458 0.81405 0.81353 0.18206 0.77306 0.78293 0.91763 0.11499 0.09368 0.05411 1.17414 0.81434 0.72759 0.70542 0.92831 0.94379 0.88773 0.20780 0.22034 0.16551 0.50710 0.26986 0.51479 0.29834 0.51460 0.27921 0.51228 0.25324 0.51137 0.25976 0.51242 0.29996 0.51375 0.27963 0.51456 0.28457 0.51234 0.28762 0.50542 0.25730 0.50991 0.26899 0.51368 0.27633 0.51525 0.29907 0.51282 0.26820 0.50758 0.24586 0.51425 0.23369 0.51817 0.22581 0.51583 0.26608 0.50972 0.25903 0.51376 0.22340 0.51610 0.22374 0.51387 0.22572 0.51894 0.24930 0.51895 0.24641 0.50426 0.25070 0.50390 0.25005 0.50564 0.23564 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.013164 0.264619 -0.247362 -0.213234 -0.100951 -0.080059 -0.165420 -0.373973 -0.380518 -0.383731 -0.388203 -0.658619 0.606260 -0.348139 0.541112 -0.385511 -0.487850 -0.251595 -0.396537 -0.416486 -0.326355 -0.233187 -0.223813 -0.264681 -0.250305 -0.239947 -0.238000 0.279377 -0.774976 0.223038 0.186870 0.206191 0.234482 0.228877 0.187616 0.206620 0.200864 0.200041 0.237281 0.221099 0.209993 0.185677 0.218976 0.246562 0.252063 0.256024 0.218088 0.231255 0.262841 0.260166 0.260407 0.231766 0.234643 0.245040 0.246050 0.258720 0.00000 -13.99033 -10.02861 -9.97057 -9.95338 -9.95186 -9.94993 -9.94123 -9.93569 -9.92563 -9.92492 -9.92462 -9.92432 -9.92410 -9.92312 -9.92017 -9.91698 -9.91530 -9.91521 -9.91490 -9.91417 -9.91173 -9.90708 -9.90463 -9.89800 -9.18303 -7.69961 -7.00878 -6.99507 -6.99474 -5.72309 -5.71763 -5.70874 -1.00306 -0.92689 -0.86174 -0.82969 -0.81342 -0.79579 -0.77126 -0.73072 -0.72464 -0.71765 -0.70077 -0.69157 -0.68458 -0.68107 -0.66729 -0.63596 -0.62317 -0.60077 -0.58388 -0.57951 -0.55893 -0.55176 -0.53915 -0.52526 -0.52080 -0.50125 -0.49152 -0.46813 -0.45690 -0.44885 -0.44651 -0.44121 -0.42854 -0.42527 -0.42055 -0.41866 -0.41624 -0.40942 -0.40507 -0.40355 -0.39687 -0.39636 -0.38980 -0.38377 -0.37600 -0.36780 -0.36403 -0.36125 -0.35885 -0.35393 -0.35032 -0.34530 -0.34045 -0.33977 -0.33532 -0.32553 -0.32248 -0.31844 -0.31391 -0.30783 -0.30458 -0.30172 -0.30060 -0.29680 -0.29020 -0.28522 -0.28230 -0.26998 -0.25280 -0.24920 -0.24023 -0.23240 -0.22596 -0.22582 -0.19578 -0.16831 -0.16523 -0.06025 -0.05472 -0.04931 -0.04545 -0.04310 -0.01720 0.01538 0.02103 0.04589 0.06190 0.07247 0.08063 0.08599 0.08685 0.09201 0.09616 0.10082 0.10665 0.10989 0.11198 0.11633 0.12111 0.12440 0.12777 0.13224 0.13442 0.13750 0.13789 0.13925 0.14095 0.14946 0.15198 0.15233 0.15834 0.15961 0.16096 0.16409 0.17061 0.17369 0.17948 0.18540 0.18701 0.19061 0.19320 0.19362 0.19757 0.19979 0.20792 0.21076 0.21253 0.21908 0.22215 0.22583 0.23519 0.23722 0.24529 0.24702 0.25037 0.25651 0.25837 0.26195 0.26608 0.26980 0.27167 0.27929 0.28876 0.29148 0.30129 0.30295 0.30749 0.31184 0.32078 0.32656 0.33045 0.33902 0.34038 0.34148 0.34966 0.35196 0.35365 0.35470 0.35867 0.36226 0.36806 0.37245 0.37648 0.37796 0.37880 0.38262 0.38605 0.38968 0.39589 0.39779 0.40257 0.40372 0.40643 0.41411 0.41667 0.41944 0.42759 0.43209 0.43379 0.44339 0.44474 0.45934 0.46094 0.47000 0.47421 0.48317 0.48904 0.49366 0.50045 0.50663 0.51769 0.52324 0.52762 0.53982 0.54653 0.55191 0.55721 0.57839 0.58002 0.58702 0.59360 0.60869 0.61124 0.61921 0.62460 0.63923 0.64869 0.65273 0.66853 0.67585 0.68557 0.69430 0.69980 0.70546 0.71915 0.72818 0.73639 0.74912 0.76907 0.77733 0.79086 0.80612 0.81482 0.81941 0.83182 0.83771 0.84321 0.86300 0.86522 0.87627 0.88062 0.89430 0.90443 0.90776 0.91514 0.92163 0.92618 0.93293 0.94442 0.95359 0.96452 0.97442 0.98565 0.99118 1.00802 1.00976 1.01568 1.02345 1.03362 1.04029 1.04216 1.06426 1.07622 1.08456 1.09406 1.09505 1.10272 1.12038 1.12860 1.13612 1.15465 1.16409 1.16796 1.17215 1.18574 1.19748 1.21176 1.22633 1.23148 1.24317 1.25506 1.28449 1.29085 1.30583 1.33230 1.33988 1.36306 1.40477 1.42610 1.47287 1.49736 1.55455 1.57309 1.60279 1.63862 1.72326 5.14373 5.19483 5.26985 5.87532 5.90663 5.91142 7.55161 8.81864 22.29085 22.34145 22.36687 22.48021 22.52034 22.52908 22.53769 22.56205 22.57319 22.58422 22.60104 22.60792 22.62764 22.63703 22.66529 22.66628 22.67937 22.68434 22.68944 22.69598 22.71317 22.78534 22.78710 31.55097 31.56288 41.50305 41.52289 191.82185 217.72143 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 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-0.05408 -0.15749 -0.06081 0.04936 0.07577 -0.04712 0.02322 0.03055 0.01552 0.01838 -0.02404 -0.04572 -0.04441 0.00009 -0.00073 -0.00029 0.00026 -0.00011 -0.00063 -0.00057 -0.00153 -0.00640 0.00435 -0.09940 -0.01485 -0.00477 -0.00058 -0.00601 0.00049 -0.00021 -0.00702 0.02558 -0.12642 0.00177 -0.00338 0.00103 0.00149 -0.00119 0.00095 0.00075 0.00219 -0.00044 -0.00001 -0.00034 -0.00504 -0.00063 -0.01404 -0.00583 -0.00012 -0.00032 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 0.74383 1.22402 0.97463 1.01027 1.08771 0.92916 1.79935 1.79010 1.79808 0.22797 0.22831 0.22784 0.87569 0.76221 0.86205 0.91617 0.72119 0.88241 0.74105 1.22733 0.97831 1.00655 1.07730 0.88268 1.79813 1.79116 1.80606 0.21131 0.21162 0.20957 0.69080 0.61214 0.79953 0.64718 0.34084 0.77452 1.13243 0.85928 0.95310 0.89242 1.12161 1.11637 1.17252 0.32799 0.29301 0.38420 1.13254 0.85916 0.97640 0.85685 1.15442 1.14693 1.07433 0.41142 0.39289 0.24303 1.15933 0.83094 0.82053 0.75677 0.88851 1.22872 0.90773 0.06080 0.42721 0.02590 1.15942 0.83085 0.83181 0.75930 0.90565 1.20246 0.89797 0.06463 0.38760 0.03029 1.17438 0.81394 0.72670 0.64645 0.79330 0.86079 0.92788 -0.01165 0.05907 0.18079 1.17433 0.81412 0.73216 0.64040 0.87008 0.91972 0.84282 0.08921 0.18633 0.11413 1.17430 0.81409 0.72946 0.65950 0.88165 0.92230 0.83742 0.08015 0.17800 0.10670 1.17434 0.81413 0.73188 0.62801 0.88073 0.91162 0.83672 0.09617 0.17678 0.11412 1.17432 0.81411 0.72988 0.64825 0.86736 0.91691 0.85059 0.06666 0.18349 0.12385 1.17425 0.81408 0.71918 0.71371 0.90897 0.89197 0.88245 0.20715 0.17929 0.14626 1.17441 0.81382 0.75445 0.41278 0.81785 0.90191 0.85236 0.01437 -0.12223 -0.19182 1.17434 0.81420 0.73113 0.62887 0.81592 0.88722 0.92281 0.04365 0.17328 0.13522 1.17440 0.81385 0.75814 0.37559 0.80758 0.87084 0.90266 0.03260 -0.12072 -0.18580 1.17427 0.81420 0.72748 0.61011 0.85162 0.91430 0.90751 0.06867 0.17888 0.14870 1.17443 0.81381 0.73522 0.72085 0.82468 0.87043 0.86583 0.14581 0.12022 0.14146 1.17435 0.81394 0.75041 0.53244 0.82778 0.90077 0.89953 0.23592 -0.08196 0.24358 1.17442 0.81382 0.73852 0.67249 0.81211 0.81977 0.94172 0.18738 0.15258 0.06431 1.17440 0.81401 0.75471 0.54630 0.79848 0.87614 0.93518 0.20658 0.13645 0.17080 1.17443 0.81415 0.74576 0.63098 0.83102 0.90835 0.83836 0.06306 0.15382 0.14208 1.17439 0.81403 0.75472 0.53263 0.81720 0.89880 0.89438 0.23733 -0.07986 0.18707 1.17449 0.81392 0.74522 0.68721 0.83450 0.83088 0.87125 0.16194 -0.03153 0.05904 1.17440 0.81403 0.75438 0.53600 0.79840 0.88399 0.92761 0.20024 0.03690 0.13337 1.17438 0.81407 0.75279 0.54135 0.81164 0.94555 0.86173 0.15050 0.14705 0.05335 1.17442 0.81415 0.75532 0.52520 0.80189 0.89105 0.91138 0.22537 0.17473 -0.03465 1.17442 0.81416 0.75477 0.53767 0.79777 0.87140 0.93477 0.18141 0.06864 0.10038 1.17470 0.81406 0.81416 0.22116 0.77243 0.76187 0.88602 0.11387 0.10199 0.05596 1.17417 0.81433 0.72748 0.71288 0.91427 0.93824 0.89261 0.19474 0.20959 0.17325 0.51689 0.26126 0.51124 0.29797 0.51615 0.28251 0.51578 0.24679 0.51086 0.27274 0.50941 0.31218 0.51547 0.27779 0.51700 0.27885 0.50949 0.29607 0.50614 0.25713 0.51420 0.27250 0.51551 0.27605 0.51107 0.31923 0.51415 0.26931 0.50976 0.24497 0.51351 0.22147 0.51565 0.24042 0.51560 0.26564 0.50940 0.26126 0.51305 0.23038 0.51380 0.23056 0.51100 0.22890 0.51566 0.25552 0.51523 0.25352 0.50514 0.24954 0.50247 0.24909 0.50434 0.24779 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.060997 0.193924 -0.252932 -0.247968 -0.106449 -0.069984 -0.171655 -0.383279 -0.383564 -0.364509 -0.375416 -0.637300 0.572110 -0.326636 0.570869 -0.395739 -0.412741 -0.296758 -0.377141 -0.413049 -0.302011 -0.230707 -0.146935 -0.259328 -0.252402 -0.238849 -0.235398 0.283775 -0.751542 0.221853 0.190781 0.201334 0.237437 0.216405 0.178411 0.206744 0.204147 0.194436 0.236737 0.213296 0.208447 0.169691 0.216541 0.245267 0.265021 0.243935 0.218763 0.229343 0.256566 0.255644 0.260103 0.228812 0.231257 0.245324 0.248441 0.247871 0.00000 6.42784422e-03 1.31549421e+00 5.03990689e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0163 3.3437 1.2810 3.5807 -199.2935 -187.3173 -174.5151 -8.3977 -11.0688 -9.8853 -12.2515 -0.2753 12.5268 -8.3977 -11.0688 -9.8853 -119.9890 206.8270 61.6081 -31.1592 60.5283 123.3271 -15.5593 68.9047 67.0588 10.4174 -16265.5069 -5941.1602 -2406.2765 482.6303 -1096.6758 626.9401 -804.7762 -119.9315 -605.3029 -3661.8904 -3010.8025 -1395.4375 -529.2755 38.6294 281.2599 0 -2009.000272 5.152E-9 6.398E-6 -9.1086842,-0.2047138,9.313398,-6.2434948,-8.2293985,-7.3495061 C01 [X(C23H27Cl1N2O2S1)] 0.0064278 1.3154942 0.5039907 @ -0.000000763 0.000001718 -0.000013954 -0.000003649 -0.000001679 -0.000004954 0.000000990 -0.000016365 0.000004566 0.000006831 -0.000005200 0.000008654 -0.000005109 0.000001216 0.000000892 -0.000001269 0.000011322 0.000000726 -0.000001688 0.000004896 -0.000005891 -0.000000265 0.000005074 -0.000001182 0.000007232 0.000001851 -0.000004991 -0.000007521 0.000001544 0.000008996 -0.000007251 -0.000002291 -0.000002311 -0.000004116 0.000000880 0.000001127 0.000003105 0.000001695 -0.000000456 0.000008092 -0.000004541 0.000003713 0.000001374 0.000000631 0.000002405 -0.000004330 0.000001133 0.000005885 0.000002561 0.000003680 -0.000009757 -0.000002093 0.000001401 -0.000008488 0.000002726 -0.000004048 -0.000004724 -0.000000869 -0.000000059 0.000002225 0.000003719 0.000000828 0.000007385 0.000002431 -0.000002672 -0.000009810 0.000001768 0.000008510 -0.000010048 0.000002235 -0.000003969 0.000001188 0.000003122 0.000001060 -0.000010097 0.000000605 -0.000003100 0.000003611 0.000002515 -0.000006308 0.000003587 -0.000018136 0.000013578 -0.000006400 -0.000030273 0.000004287 -0.000011025 -0.000000743 0.000006641 -0.000002216 -0.000001356 0.000004322 -0.000002536 -0.000003806 0.000007716 -0.000001275 -0.000000675 -0.000001674 -0.000000003 0.000000032 -0.000000939 -0.000002316 -0.000002476 0.000005469 0.000003495 -0.000002518 0.000006282 0.000000944 0.000001806 -0.000002599 0.000002384 -0.000000011 0.000000429 0.000003961 -0.000000080 0.000003960 -0.000003384 -0.000002023 0.000005053 -0.000000226 -0.000002866 0.000003814 0.000004602 -0.000002515 0.000001552 0.000007833 0.000001557 -0.000003854 0.000004645 0.000000551 -0.000002896 0.000002129 -0.000001745 0.000005499 -0.000008515 -0.000001775 0.000002256 0.000004747 -0.000000496 -0.000002034 0.000007561 -0.000001618 -0.000002487 0.000008387 0.000002680 -0.000002333 -0.000010515 0.000002905 -0.000006477 -0.000001488 0.000002337 -0.000000683 -0.000014116 0.000000253 -0.000002938 0.000007090 0.000001977 -0.000006859 0.000003891 0.000020730 -0.000012116 0.000001232 0.000010790 -0.000006790 0.000016790 0.000017112 -0.000013388 0.000016027 403.77629999999965 AuxInfo=1/0/N:29,26,27,16,20,24,25,22,14,10,11,8,9,21,12,18,28,15,23,13,7,19,17,1,6,5,4,3,2/E:(10,11)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,27.1/rA:56ClSOO1NNCCCCCCC3CC3CC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s7;s7;s6;s12;s14;s2s13;s13;s2s15;s15;s3s16;s17;s1s18;s19;s22s23;s20;s24s26;s3s4;s28;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s18;s20;s21;s21;s22;s24;s25;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000210845 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C23H27ClN2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 403.77629999999965 0 1 AuxInfo=1/0/N:29,26,27,16,20,24,25,22,14,10,11,8,9,21,12,18,28,15,23,13,7,19,17,1,6,5,4,3,2/E:(10,11)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,27.1/rA:56ClSOO1NNCCCCCCC3CC3CC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s7;s7;s6;s12;s14;s2s13;s13;s2s15;s15;s3s16;s17;s1s18;s19;s22s23;s20;s24s26;s3s4;s28;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s18;s20;s21;s21;s22;s24;s25;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27213.inp" -scrdir="/scratch/" chk=000210845-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 000210845 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 35 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000427 0.000083 0.074959 0.023058 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.437978e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3004.5047772050 360 828 360 114 114 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 56 56 56 1.00e+00 60 F C23H27ClN2O2S 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 0 403.77629999999965 AuxInfo=1/0/N:29,26,27,16,20,24,25,22,14,10,11,8,9,21,12,18,28,15,23,13,7,19,17,1,6,5,4,3,2/E:(10,11)(12,13)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,16.3,17.3,18.3,19.3,20.3,22.3,23.3,27.1/rA:56ClSOO1NNCCCCCCC3CC3CC3C3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s5;s6s8;s6s9;s7;s7;s6;s12;s14;s2s13;s13;s2s15;s15;s3s16;s17;s1s18;s19;s22s23;s20;s24s26;s3s4;s28;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s16;s18;s20;s21;s21;s22;s24;s25;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1660414 0.0720261 0.0581590 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= 27966 NPrTT= 139289 LenC2= 21990 LenP2D= 65162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 5.35D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 330 332 332 332 333 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -2008.50136071346 -2008.51730856828 -0.015947854827 -2008.81595555748 -0.298646989197 -2007.57642014105 1.239535416433 -2008.86500101547 -1.288580874421 -2008.99572823446 -0.130727218995 -2008.99927005481 -0.003541820346 -2008.99978013690 -0.000510082093 -2008.99984840255 -0.000068265646 -2008.99985645090 -0.000008048348 -2009.00018929923 -0.000332848331 -2009.00019749069 -0.000008191459 -2009.00019380742 0.000003683268 -2009.00019823905 -0.000004431638 -2009.00019838714 -0.000000148090 -2009.00019839131 -0.000000004169 -2009.00019839224 -0.000000000930 -2009.00019839233 -0.000000000085 -2009.00019839231 0.000000000022 -2009.00019839 19 2.000829045433e+03 -1.072658248368e+04 3.712248462647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 412378 IEndB= 412378 NGot= 939524096 MDV= 939258319 LenX= 939258319 LenY= 939128278 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523172 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= 660000000 NMat= 171 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.80D-14 1.00D-09 XBig12= 6.12D+02 1.07D+01. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.80D-14 1.00D-09 XBig12= 1.24D+02 3.22D+00. 168 vectors produced by pass 2 Test12= 2.80D-14 1.00D-09 XBig12= 7.15D-01 1.25D-01. 168 vectors produced by pass 3 Test12= 2.80D-14 1.00D-09 XBig12= 5.71D-04 2.03D-03. 108 vectors produced by pass 4 Test12= 2.80D-14 1.00D-09 XBig12= 9.91D-08 2.45D-05. 8 vectors produced by pass 5 Test12= 2.80D-14 1.00D-09 XBig12= 1.21D-11 2.82D-07. 3 vectors produced by pass 6 Test12= 2.80D-14 1.00D-09 XBig12= 3.75D-15 6.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 791 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.912 10.069 349.649 -28.097 7.583 253.174 421.759 19.303 634.536 -84.070 30.550 505.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13121.800S 2017-11-20T17:46:46.000+01:00 -100.70403 -88.09826 -18.80215 -18.75834 -13.99408 -13.99032 -10.02861 -9.97056 -9.95338 -9.95187 -9.94993 -9.94124 -9.93569 -9.92563 -9.92492 -9.92462 -9.92433 -9.92410 -9.92312 -9.92018 -9.91698 -9.91529 -9.91522 -9.91489 -9.91418 -9.91174 -9.90708 -9.90462 -9.89799 -9.18303 -7.69961 -7.00878 -6.99507 -6.99474 -5.72308 -5.71763 -5.70874 -1.00306 -0.92689 -0.86174 -0.82969 -0.81342 -0.79580 -0.77126 -0.73072 -0.72464 -0.71765 -0.70077 -0.69157 -0.68458 -0.68107 -0.66729 -0.63596 -0.62317 -0.60077 -0.58388 -0.57951 -0.55893 -0.55176 -0.53915 -0.52526 -0.52080 -0.50125 -0.49152 -0.46813 -0.45690 -0.44885 -0.44651 -0.44121 -0.42854 -0.42527 -0.42055 -0.41866 -0.41624 -0.40942 -0.40507 -0.40355 -0.39687 -0.39636 -0.38980 -0.38377 -0.37600 -0.36780 -0.36403 -0.36125 -0.35885 -0.35392 -0.35032 -0.34530 -0.34045 -0.33978 -0.33532 -0.32554 -0.32248 -0.31844 -0.31391 -0.30783 -0.30458 -0.30172 -0.30060 -0.29681 -0.29020 -0.28522 -0.28230 -0.26998 -0.25280 -0.24920 -0.24023 -0.23240 -0.22596 -0.22582 -0.19578 -0.16830 -0.16522 -0.06026 -0.05472 -0.04931 -0.04545 -0.04310 -0.01720 0.01538 0.02103 0.04590 0.06189 0.07247 0.08063 0.08599 0.08685 0.09200 0.09616 0.10082 0.10665 0.10988 0.11197 0.11633 0.12111 0.12440 0.12778 0.13224 0.13442 0.13750 0.13788 0.13924 0.14095 0.14946 0.15198 0.15233 0.15833 0.15961 0.16095 0.16409 0.17061 0.17370 0.17947 0.18540 0.18700 0.19060 0.19320 0.19361 0.19757 0.19978 0.20792 0.21076 0.21253 0.21907 0.22214 0.22583 0.23519 0.23720 0.24528 0.24701 0.25037 0.25650 0.25837 0.26195 0.26608 0.26980 0.27167 0.27928 0.28877 0.29147 0.30128 0.30293 0.30747 0.31183 0.32077 0.32654 0.33045 0.33898 0.34037 0.34147 0.34965 0.35194 0.35365 0.35468 0.35867 0.36226 0.36806 0.37244 0.37647 0.37795 0.37879 0.38262 0.38603 0.38967 0.39591 0.39778 0.40256 0.40375 0.40644 0.41409 0.41667 0.41942 0.42760 0.43210 0.43378 0.44339 0.44473 0.45934 0.46095 0.47001 0.47421 0.48316 0.48904 0.49363 0.50047 0.50663 0.51769 0.52327 0.52762 0.53983 0.54655 0.55193 0.55721 0.57840 0.58003 0.58703 0.59361 0.60870 0.61124 0.61922 0.62460 0.63925 0.64870 0.65272 0.66852 0.67585 0.68560 0.69430 0.69980 0.70546 0.71916 0.72818 0.73640 0.74914 0.76908 0.77732 0.79087 0.80612 0.81484 0.81941 0.83182 0.83771 0.84322 0.86302 0.86522 0.87627 0.88062 0.89430 0.90444 0.90775 0.91514 0.92163 0.92619 0.93293 0.94443 0.95360 0.96453 0.97440 0.98566 0.99120 1.00802 1.00977 1.01568 1.02345 1.03362 1.04030 1.04216 1.06425 1.07622 1.08456 1.09406 1.09505 1.10272 1.12037 1.12858 1.13611 1.15464 1.16410 1.16797 1.17216 1.18572 1.19748 1.21178 1.22633 1.23148 1.24314 1.25507 1.28449 1.29086 1.30583 1.33229 1.33986 1.36305 1.40477 1.42612 1.47288 1.49735 1.55456 1.57309 1.60279 1.63863 1.72326 5.14374 5.19486 5.26986 5.87533 5.90664 5.91143 7.55162 8.81864 22.29084 22.34145 22.36687 22.48021 22.52034 22.52908 22.53769 22.56205 22.57318 22.58423 22.60104 22.60791 22.62764 22.63703 22.66529 22.66628 22.67937 22.68434 22.68945 22.69598 22.71317 22.78534 22.78710 31.55098 31.56289 41.50305 41.52288 191.82185 217.72143 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 Cl S O O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.061002 0.193995 -0.252974 -0.248003 -0.106415 -0.070005 -0.171862 -0.383429 -0.383550 -0.364695 -0.375121 -0.637172 0.572437 -0.326593 0.571078 -0.395860 -0.413066 -0.296890 -0.376945 -0.413216 -0.301892 -0.230597 -0.146945 -0.259499 -0.252394 -0.238808 -0.235433 0.283868 -0.751572 0.221893 0.190790 0.201361 0.237432 0.216408 0.178448 0.206796 0.204078 0.194356 0.236658 0.213241 0.208467 0.169662 0.216586 0.245256 0.265059 0.243970 0.218735 0.229321 0.256556 0.255669 0.260114 0.228782 0.231268 0.245343 0.248443 0.247869 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 S O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.061002 0.193995 -0.252974 -0.248003 -0.106415 -0.070005 0.050031 0.008722 0.070290 0.020549 0.023313 -0.187272 0.572437 0.051536 0.571078 0.065983 -0.413066 -0.031830 -0.376945 -0.169246 0.146165 0.025959 -0.146945 -0.003831 0.007720 -0.010027 -0.004165 0.283868 -0.009917 0.00000 -1.58848720e-01 -1.39949215e+00 -2.60015296e-02 2.78911738e+02 1.00686183e+01 3.49648771e+02 -2.80969796e+01 7.58305686e+00 2.53173507e+02 -6.1025 -3.3743 -0.0020 -0.0018 -0.0013 5.4249 9.8005 12.6912 19.4526 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7354 12.5857 19.3375 31.6690 33.8151 39.4573 50.4025 57.3192 65.8614 80.9054 87.1231 108.5116 114.5795 126.4190 150.8243 169.7899 192.4722 201.2169 236.1020 253.3320 259.7992 262.2976 273.5099 280.4178 292.6168 309.8064 325.8994 337.2867 360.4175 366.5836 401.1715 412.7441 428.9407 442.7414 454.1632 468.5452 477.0312 491.0901 497.5290 526.5675 545.4676 559.5133 568.6130 587.7996 614.4832 629.7864 659.4716 667.2649 690.5122 713.3180 740.2364 754.6470 756.7525 769.1590 771.7677 789.7385 805.6111 815.5045 846.0812 848.6124 875.1537 878.9614 891.7586 939.7614 947.3371 949.9069 951.7113 955.8942 980.3900 986.9409 1000.0724 1009.5990 1019.6512 1026.9627 1030.5307 1042.2335 1047.6113 1050.7585 1060.7205 1066.9749 1080.1986 1096.3501 1109.9507 1114.1097 1124.1189 1132.7592 1139.8498 1145.8607 1166.9099 1171.2823 1178.9112 1196.5714 1200.1652 1202.3730 1216.8666 1235.8385 1241.4287 1253.3798 1272.9125 1279.1804 1281.2508 1283.1784 1288.6799 1306.4431 1314.0412 1322.4216 1335.6276 1344.0589 1360.1761 1365.2528 1368.5623 1370.7063 1372.6838 1377.7992 1381.0874 1384.6338 1395.1872 1426.3501 1447.9943 1450.2640 1452.2157 1453.1413 1453.2597 1454.5343 1455.8656 1459.5787 1464.5893 1467.3047 1471.4475 1485.5182 1557.0683 1579.6799 1584.5250 1598.5580 1652.6081 2825.6700 2849.0399 2861.1297 2873.5889 2901.1393 2972.6646 2985.0751 3002.2778 3007.0018 3009.0218 3019.7609 3025.9568 3030.4147 3047.6282 3054.1462 3069.0446 3074.9864 3098.5298 3099.4257 3127.2688 3138.9530 3141.7112 3144.3742 3151.3931 3160.2261 3166.2238 3175.5733 5.3799 7.3327 6.7962 1.8677 6.0136 1.9313 3.2864 3.4929 3.6932 4.5290 3.6985 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