Gaussian 09 GINC-KIMIK2024 CBGUSER 000051253 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 328.2808999999998 0 1 AuxInfo=1/0/N:23,16,24,25,7,26,27,10,14,15,19,20,6,21,22,11,12,13,8,9,3,17,18,5,4,2,1/E:(3,4)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)(22,23)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,15.3,16.3,19.3,20.3,22.3,23.3,24.3/rA:57NNCCC3CCC3C3CC3CCCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s6;s4;s4;s7;s5s10;s1;s1;s12;s13;s14s15;s2s8;s2s9;s8;s9;s17;s18;s2;s19;s20;s21s24;s22s25;s3;s4;s6;s6;s7;s7;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s23;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3635.inp" -scrdir="/scratch/" chk=000051253.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051253 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 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R60 R61 1 1 1 2 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 23 24 24 25 25 26 27 5 12 13 17 18 23 4 5 6 28 8 9 29 11 7 30 31 10 32 33 17 19 18 20 11 34 35 36 14 37 38 15 39 40 16 41 42 16 43 44 45 46 21 22 24 47 25 48 26 49 27 50 51 52 53 26 54 27 55 56 57 1.3647 1.4639 1.4637 1.4151 1.4149 1.4643 1.5348 1.5272 1.5439 1.0995 1.5195 1.5197 1.0905 1.3473 1.5221 1.0924 1.096 1.525 1.096 1.0975 1.4135 1.4062 1.4136 1.4062 1.4982 1.0964 1.096 1.0865 1.5275 1.0932 1.0967 1.5276 1.0961 1.0946 1.5276 1.0973 1.0957 1.5275 1.0957 1.0972 1.0969 1.0956 1.4072 1.4071 1.3908 1.0667 1.3909 1.0871 1.3979 1.0868 1.3979 1.0869 1.096 1.0954 1.096 1.3891 1.0858 1.3889 1.0857 1.0864 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A108 A109 A110 A111 A112 A113 A114 5 5 12 17 17 18 4 4 4 5 5 6 3 3 3 8 8 9 1 1 3 3 3 3 7 7 30 6 6 6 10 10 32 4 4 17 4 4 18 7 7 7 11 11 34 5 5 10 1 1 1 14 14 37 1 1 1 15 15 39 12 12 12 16 16 41 13 13 13 16 16 43 14 14 14 15 15 45 2 2 8 2 2 9 8 8 24 9 9 25 17 17 26 18 18 27 2 2 2 51 51 52 19 19 26 20 20 27 21 21 24 22 22 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 13 18 23 23 5 6 28 6 28 28 8 9 29 9 29 29 3 11 11 7 30 31 30 31 31 10 32 33 32 33 33 17 19 19 18 20 20 11 34 35 34 35 35 10 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 16 43 44 43 44 44 15 45 46 45 46 46 8 21 21 9 22 22 24 47 47 25 48 48 26 49 49 27 50 50 51 52 53 52 53 53 26 54 54 27 55 55 24 56 56 25 57 57 122.2459 122.2467 115.3488 122.3642 118.6747 118.695 113.0469 108.1411 109.9563 113.0468 106.6124 105.7671 110.0847 110.0777 114.4475 113.1658 105.2048 103.7336 117.1022 121.8414 121.037 111.6924 113.3661 110.7096 105.6206 107.6592 107.4691 110.4306 110.3029 109.5535 109.749 109.8612 106.8771 120.3696 119.1655 120.4386 120.3664 119.1646 120.4434 112.7304 110.0787 108.8839 108.5268 109.4013 107.0602 124.6638 120.9331 114.3068 109.9237 113.8546 109.8029 106.5426 108.274 108.2568 109.9121 110.5473 114.2216 105.3734 110.0258 106.3428 111.3249 109.4594 109.9086 109.1271 109.7649 107.1591 111.3112 109.897 109.4192 109.7202 109.2639 107.1331 110.7858 109.5598 109.8511 109.6037 109.8553 107.1108 118.9103 123.3685 117.6886 118.9097 123.3835 117.6746 120.6093 120.8827 117.4768 120.6091 120.3142 119.0763 121.4192 121.4207 117.1407 121.435 121.4165 117.1322 112.019 110.6687 112.0188 108.9327 104.0239 108.9244 119.6223 120.1633 120.1523 119.6222 120.1677 120.21 120.2203 119.8155 119.9551 120.2144 119.8152 119.9688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 12 12 13 13 5 5 5 13 13 13 5 5 5 12 12 12 18 18 23 23 17 17 23 23 17 17 17 18 18 18 5 5 5 6 6 6 28 28 28 4 4 6 6 28 28 4 4 4 5 5 5 28 28 28 3 3 9 9 29 29 3 3 8 8 29 29 1 1 3 3 3 3 3 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 4 4 19 19 4 4 17 17 4 4 20 20 4 4 18 18 7 7 34 34 35 35 1 1 1 37 37 37 38 38 38 1 1 1 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 2 2 8 8 2 2 9 9 8 8 47 47 9 9 48 48 17 17 49 49 18 18 50 50 19 19 54 54 20 20 55 55 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 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 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 18 18 18 18 23 23 23 23 23 23 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 3 11 3 11 14 37 38 14 37 38 15 39 40 15 39 40 8 21 8 21 9 22 9 22 51 52 53 51 52 53 8 9 29 8 9 29 8 9 29 1 11 1 11 1 11 7 30 31 7 30 31 7 30 31 17 19 17 19 17 19 18 20 18 20 18 20 10 36 10 36 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 2 21 2 21 24 47 24 47 2 22 2 22 25 48 25 48 5 36 5 36 5 36 16 41 42 16 41 42 16 41 42 16 43 44 16 43 44 16 43 44 15 45 46 15 45 46 15 45 46 14 45 46 14 45 46 14 45 46 26 49 26 49 27 50 27 50 26 54 26 54 27 55 27 55 24 56 24 56 25 57 25 57 21 56 21 56 22 57 22 57 28.4106 -150.0013 -146.798 34.7901 127.6013 8.1673 -113.3861 -56.8821 -176.3161 62.1305 -127.5742 116.5198 -3.3567 56.9093 -58.9968 -178.8733 17.0957 -160.7759 -168.9117 13.2167 -17.0935 160.7933 168.915 -13.1982 34.6593 -87.1182 151.115 -151.1245 87.0979 -34.6689 62.2429 -172.3337 -55.9853 -63.7077 61.7156 178.0641 -178.7431 -53.3198 63.0287 47.2305 -134.3441 170.5093 -11.0652 -73.6998 104.7257 168.0328 48.8538 -72.0057 42.0821 -77.0968 162.0436 -74.2111 166.61 45.7505 102.1844 -75.9594 -21.4599 160.3963 -134.0347 47.8215 -102.1869 75.9805 21.4613 -160.3713 134.9296 -46.903 175.6564 -0.5675 -2.6937 -178.9175 -59.8295 178.6849 61.3044 63.8414 -57.6442 -175.0247 178.4318 56.9462 -60.4343 45.3816 -75.9459 166.9787 167.1947 45.8673 -71.2082 -75.5692 163.1033 46.0279 3.4785 -178.5289 -178.4014 -0.4088 178.2554 -13.6509 0.1129 168.2066 -3.4797 178.5128 178.3764 0.3689 -178.2593 1.4888 -0.0933 179.6548 -14.9454 161.5008 107.2599 -76.2939 -136.2489 40.1973 53.8626 -66.8671 175.6976 177.6697 56.9399 -60.4954 -66.0833 173.187 55.7516 -53.9221 -175.6834 66.9433 65.2048 -56.5565 -173.9298 179.461 57.6998 -59.6736 -53.7822 67.2627 -175.3349 67.1424 -171.8127 -54.4103 -175.7005 -54.6556 62.7468 53.8078 -67.2112 175.358 175.6718 54.6528 -62.778 -67.1486 171.8324 54.4016 178.3902 0.0401 0.4943 -177.8558 -178.3716 0.1146 -0.4605 178.0257 0.1151 177.2559 -168.3729 8.7679 -0.1066 179.9975 -179.8578 0.2462 -0.2798 -179.1788 178.1381 -0.7609 0.273 179.8127 -178.2754 1.2643 -0.034 178.8635 -177.1751 1.7224 0.0192 -179.5198 179.9151 0.3761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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= 24753 NPrTT= 124908 LenC2= 22061 LenP2D= 68527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.60D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00408 0.00491 0.00608 0.00629 0.00637 0.00723 0.00808 0.00848 0.01192 0.01303 0.01323 0.01467 0.01491 0.01585 0.01653 0.01765 0.01833 0.01895 0.01985 0.02051 0.02057 0.02072 0.02076 0.02117 0.02160 0.02175 0.02179 0.02186 0.02194 0.02221 0.02229 0.02297 0.02548 0.02994 0.03041 0.03236 0.04131 0.04155 0.04363 0.04484 0.04655 0.04840 0.04960 0.05042 0.05088 0.05164 0.05459 0.05588 0.05798 0.05997 0.06083 0.06100 0.06241 0.06329 0.06846 0.07085 0.07546 0.07691 0.07737 0.07936 0.07985 0.08032 0.08077 0.08368 0.09138 0.09326 0.09414 0.09715 0.10142 0.11938 0.11981 0.12316 0.15624 0.15737 0.15838 0.15975 0.15991 0.15992 0.15997 0.15999 0.16000 0.16000 0.16002 0.16020 0.16035 0.16331 0.16986 0.17476 0.18847 0.19619 0.20908 0.21197 0.21892 0.22000 0.22102 0.22582 0.22668 0.23349 0.24116 0.24166 0.24687 0.25306 0.25681 0.27176 0.28166 0.28400 0.28692 0.28814 0.28941 0.29066 0.29530 0.29769 0.30499 0.31737 0.32001 0.33566 0.33844 0.33962 0.33979 0.34006 0.34033 0.34060 0.34081 0.34110 0.34124 0.34132 0.34138 0.34149 0.34161 0.34175 0.34192 0.34227 0.34336 0.34445 0.34659 0.34853 0.34916 0.35143 0.35188 0.35217 0.35238 0.35268 0.35309 0.35422 0.35451 0.36168 0.36421 0.37694 0.37782 0.40635 0.41112 0.41305 0.41548 0.42781 0.43905 0.44060 0.45251 0.45530 0.45584 0.46149 0.47008 0.47104 0.48438 0.52999 0.54851 RFO step: Lambda=-9.92321904D-07. 1 2 3 0.00244839 0.00000260 0.00000000 0.00001133 0.00001124 0.00001124 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 R60 R61 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 A108 A109 A110 A111 A112 A113 A114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 2.70905 2.81158 2.79878 2.68717 2.68125 2.77293 3.01910 2.91051 2.93508 2.10251 2.88011 2.88012 2.08880 2.59340 2.91231 2.09092 2.09038 2.91673 2.09299 2.09462 2.70104 2.66862 2.69986 2.66805 2.86691 2.10151 2.09420 2.07193 2.93202 2.08201 2.09935 2.93622 2.09974 2.08604 2.92514 2.09413 2.09374 2.92784 2.09335 2.09115 2.09906 2.09106 2.68870 2.69045 2.66992 2.07064 2.66994 2.07471 2.66598 2.06686 2.66545 2.06662 2.08305 2.09838 2.08339 2.66861 2.06956 2.66893 2.06919 2.07142 2.07121 2.08441 2.09139 1.93113 2.09008 2.09105 2.08999 1.95424 1.93995 1.83095 1.97035 1.89083 1.86932 1.97645 1.92752 1.84162 1.93662 1.87856 1.89853 2.01619 2.14229 2.12332 1.97473 1.90183 1.89777 1.88055 1.93935 1.86617 1.89996 1.91895 1.92791 1.93248 1.91031 1.87433 2.10415 2.10322 2.07569 2.10692 2.10175 2.07386 1.92959 1.90746 1.92718 1.94284 1.90436 1.85104 2.16411 2.08925 2.02845 1.95589 1.92236 1.88506 1.92215 1.90144 1.87464 1.97832 1.87188 1.90258 1.88689 1.94612 1.87364 1.92686 1.90297 1.91266 1.91625 1.92910 1.87512 1.92111 1.91165 1.91676 1.92850 1.91045 1.87484 1.93080 1.90279 1.93058 1.90594 1.92833 1.86390 2.08734 2.11156 2.08410 2.08507 2.11569 2.08220 2.12430 2.05625 2.10250 2.12967 2.06777 2.08573 2.10367 2.10349 2.07552 2.10574 2.10283 2.07413 1.91234 1.97393 1.91237 1.89335 1.87582 1.89338 2.07815 2.10092 2.10412 2.07342 2.10379 2.10596 2.10018 2.08278 2.10008 2.10095 2.08302 2.09899 0.86621 -2.33106 -2.93526 0.15066 1.53273 -0.61355 -2.65595 -1.00442 3.13248 1.09008 -1.53890 2.66302 0.63966 0.99550 -1.08576 -3.10913 0.37777 -2.74336 -2.93050 0.23155 -0.35906 2.75927 2.94911 -0.21574 0.61947 -1.49507 2.67350 -2.68879 1.47985 -0.63476 1.24487 -2.85427 -0.80549 -0.97676 1.20728 -3.02713 -2.99130 -0.80725 1.24152 0.82561 -2.26097 3.03082 -0.05577 -1.18515 2.01146 2.82908 0.73765 -1.29052 0.61626 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0.00014 0.00039 -0.00007 -0.00022 0.00043 0.00028 0.00006 -0.00020 0.00032 0.00006 2.70879 2.81113 2.79879 2.68710 2.68106 2.77292 3.01947 2.90962 2.93550 2.10228 2.88027 2.87998 2.08888 2.59349 2.91186 2.09096 2.09034 2.91685 2.09296 2.09452 2.70080 2.66880 2.69968 2.66808 2.86692 2.10137 2.09429 2.07185 2.93206 2.08192 2.09934 2.93559 2.09979 2.08589 2.92507 2.09411 2.09372 2.92783 2.09322 2.09123 2.09900 2.09096 2.68875 2.69044 2.66976 2.07044 2.66981 2.07471 2.66577 2.06690 2.66527 2.06667 2.08303 2.09835 2.08339 2.66865 2.06949 2.66906 2.06913 2.07142 2.07117 2.08524 2.09168 1.93091 2.08984 2.09130 2.09000 1.95364 1.93980 1.83046 1.97078 1.89169 1.86927 1.97685 1.92675 1.84181 1.93627 1.87871 1.89899 2.01619 2.14204 2.12345 1.97459 1.90169 1.89783 1.88061 1.93967 1.86600 1.89995 1.91916 1.92816 1.93256 1.90979 1.87432 2.10422 2.10326 2.07557 2.10672 2.10205 2.07374 1.92953 1.90728 1.92705 1.94325 1.90442 1.85092 2.16372 2.08953 2.02853 1.95554 1.92287 1.88544 1.92170 1.90171 1.87429 1.97727 1.87251 1.90289 1.88738 1.94615 1.87328 1.92740 1.90271 1.91276 1.91601 1.92900 1.87505 1.92050 1.91198 1.91640 1.92845 1.91087 1.87512 1.93088 1.90270 1.93046 1.90569 1.92857 1.86402 2.08723 2.11158 2.08420 2.08528 2.11534 2.08234 2.12434 2.05612 2.10260 2.12969 2.06782 2.08566 2.10367 2.10337 2.07563 2.10574 2.10255 2.07440 1.91230 1.97386 1.91238 1.89331 1.87607 1.89330 2.07814 2.10094 2.10410 2.07348 2.10368 2.10600 2.10017 2.08269 2.10017 2.10084 2.08301 2.09911 0.86594 -2.33359 -2.93412 0.14953 1.53343 -0.61239 -2.65487 -1.00514 3.13223 1.08974 -1.53749 2.66403 0.64059 0.99855 -1.08311 -3.10656 0.37831 -2.74261 -2.92981 0.23246 -0.35933 2.75911 2.94866 -0.21608 0.61923 -1.49519 2.67354 -2.68890 1.47986 -0.63459 1.24451 -2.85540 -0.80636 -0.97709 1.20619 -3.02796 -2.99122 -0.80795 1.24109 0.82612 -2.25821 3.03097 -0.05336 -1.18423 2.01462 2.82670 0.73538 -1.29254 0.61448 -1.47685 2.77842 -1.46652 2.72534 0.69742 1.73629 -1.38736 -0.44184 2.71769 -2.51769 0.64184 -1.74493 1.35678 0.46124 -2.72023 2.52483 -0.65664 -3.12887 0.07188 -0.04871 -3.13115 -1.06567 3.09758 1.03178 1.03769 -1.08225 3.13514 3.07666 0.95672 -1.10908 0.92639 -1.21828 3.03551 3.03813 0.89346 -1.13593 -1.18238 2.95614 0.92674 0.04951 -3.11242 -3.10974 0.01151 3.10111 -0.02367 -0.02283 3.13557 -0.08645 3.07785 3.09438 -0.02450 -3.06995 0.06560 0.03251 -3.11512 -0.40317 2.68116 1.72043 -1.47844 -2.52569 0.55863 0.98867 -1.11773 3.11774 3.13516 1.02876 -1.01896 -1.09668 3.08010 1.03239 -0.96112 -3.08454 1.14331 1.11198 -1.01143 -3.06677 -3.11563 1.04415 -1.01119 -0.94264 1.15317 -3.08547 1.15580 -3.03157 -0.98703 -3.06211 -0.96630 1.07824 0.92069 -1.17332 3.06462 3.03426 0.94025 -1.10499 -1.18707 3.00210 0.95686 3.12986 0.02308 0.00890 -3.09788 -3.12033 -0.01275 -0.00185 3.10573 0.01333 -3.13038 3.13767 -0.00604 -0.01331 3.13442 3.13439 -0.00106 -0.01867 -3.14136 3.08866 -0.03403 0.02144 3.14061 -3.08668 0.03249 0.00765 3.13015 -3.13182 -0.00932 -0.01398 -3.13294 3.12147 0.00250 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000033 0.009781 0.002449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.967565e-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 R60 R61 1 1 1 2 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 23 24 24 25 25 26 27 5 12 13 17 18 23 4 5 6 28 8 9 29 11 7 30 31 10 32 33 17 19 18 20 11 34 35 36 14 37 38 15 39 40 16 41 42 16 43 44 45 46 21 22 24 47 25 48 26 49 27 50 51 52 53 26 54 27 55 56 57 1.4336 1.4878 1.481 1.422 1.4189 1.4674 1.5976 1.5402 1.5532 1.1126 1.5241 1.5241 1.1053 1.3724 1.5411 1.1065 1.1062 1.5435 1.1076 1.1084 1.4293 1.4122 1.4287 1.4119 1.5171 1.1121 1.1082 1.0964 1.5516 1.1018 1.1109 1.5538 1.1111 1.1039 1.5479 1.1082 1.108 1.5493 1.1078 1.1066 1.1108 1.1065 1.4228 1.4237 1.4129 1.0957 1.4129 1.0979 1.4108 1.0937 1.4105 1.0936 1.1023 1.1104 1.1025 1.4122 1.0952 1.4123 1.095 1.0962 1.096 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-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 A108 A109 A110 A111 A112 A113 A114 5 5 12 17 17 18 4 4 4 5 5 6 3 3 3 8 8 9 1 1 3 3 3 3 7 7 30 6 6 6 10 10 32 4 4 17 4 4 18 7 7 7 11 11 34 5 5 10 1 1 1 14 14 37 1 1 1 15 15 39 12 12 12 16 16 41 13 13 13 16 16 43 14 14 14 15 15 45 2 2 8 2 2 9 8 8 24 9 9 25 17 17 26 18 18 27 2 2 2 51 51 52 19 19 26 20 20 27 21 21 24 22 22 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 13 18 23 23 5 6 28 6 28 28 8 9 29 9 29 29 3 11 11 7 30 31 30 31 31 10 32 33 32 33 33 17 19 19 18 20 20 11 34 35 34 35 35 10 36 36 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 16 43 44 43 44 44 15 45 46 45 46 46 8 21 21 9 22 22 24 47 47 25 48 48 26 49 49 27 50 50 51 52 53 52 53 53 26 54 54 27 55 55 24 56 56 25 57 57 119.4277 119.8278 110.6459 119.7528 119.8081 119.7478 111.9699 111.1511 104.9055 112.8929 108.3363 107.1043 113.2425 110.4387 105.5169 110.9603 107.6337 108.7777 115.5193 122.7443 121.6573 113.1436 108.9669 108.7342 107.7473 111.1166 106.9235 108.8597 109.9477 110.4609 110.7229 109.4527 107.3911 120.5587 120.5055 118.928 120.7178 120.4217 118.8236 110.5573 109.2894 110.4191 111.3166 109.1115 106.0566 123.9946 119.705 116.2216 112.0642 110.1433 108.0058 110.1311 108.9445 107.4091 113.3493 107.2506 109.01 108.1108 111.5047 107.3516 110.401 109.0322 109.5874 109.7931 110.5291 107.4363 110.0715 109.5294 109.8221 110.4948 109.4605 107.4206 110.6266 109.0216 110.614 109.2024 110.485 106.7938 119.5959 120.9837 119.4101 119.4656 121.22 119.3012 121.7135 117.8147 120.4645 122.0211 118.4744 119.5035 120.5316 120.521 118.9184 120.6503 120.4833 118.8389 109.5692 113.0977 109.571 108.481 107.4765 108.4828 119.0689 120.3738 120.5572 118.7981 120.5385 120.6624 120.3312 119.3345 120.3255 120.3755 119.3485 120.2632 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 12 12 13 13 5 5 5 13 13 13 5 5 5 12 12 12 18 18 23 23 17 17 23 23 17 17 17 18 18 18 5 5 5 6 6 6 28 28 28 4 4 6 6 28 28 4 4 4 5 5 5 28 28 28 3 3 9 9 29 29 3 3 8 8 29 29 1 1 3 3 3 3 3 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 4 4 19 19 4 4 17 17 4 4 20 20 4 4 18 18 7 7 34 34 35 35 1 1 1 37 37 37 38 38 38 1 1 1 39 39 39 40 40 40 12 12 12 41 41 41 42 42 42 13 13 13 43 43 43 44 44 44 2 2 8 8 2 2 9 9 8 8 47 47 9 9 48 48 17 17 49 49 18 18 50 50 19 19 54 54 20 20 55 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 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 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 5 5 5 5 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 18 18 18 18 23 23 23 23 23 23 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 3 11 3 11 14 37 38 14 37 38 15 39 40 15 39 40 8 21 8 21 9 22 9 22 51 52 53 51 52 53 8 9 29 8 9 29 8 9 29 1 11 1 11 1 11 7 30 31 7 30 31 7 30 31 17 19 17 19 17 19 18 20 18 20 18 20 10 36 10 36 10 32 33 10 32 33 10 32 33 11 34 35 11 34 35 11 34 35 2 21 2 21 24 47 24 47 2 22 2 22 25 48 25 48 5 36 5 36 5 36 16 41 42 16 41 42 16 41 42 16 43 44 16 43 44 16 43 44 15 45 46 15 45 46 15 45 46 14 45 46 14 45 46 14 45 46 26 49 26 49 27 50 27 50 26 54 26 54 27 55 27 55 24 56 24 56 25 57 25 57 21 56 21 56 22 57 22 49.6299 -133.5599 -168.1778 8.6324 87.8189 -35.1538 -152.1749 -57.5492 179.4781 62.4569 -88.1726 152.5801 36.6497 57.0379 -62.2095 -178.1398 21.6447 -157.1829 -167.9053 13.2671 -20.5727 158.0947 168.9715 -12.3611 35.4931 -85.6614 153.1804 -154.0564 84.789 -36.3691 71.3259 -163.5377 -46.1514 -55.9641 69.1723 -173.4415 -171.3887 -46.2523 71.1339 47.304 -129.5441 173.6529 -3.1952 -67.9039 115.248 162.0943 42.264 -73.9411 35.3092 -84.5211 159.2738 -83.85 156.3197 40.1146 99.5935 -79.3806 -25.2614 155.7646 -144.1735 36.8525 -100.0648 77.6989 26.3577 -155.8786 144.5787 -37.6576 -179.3221 4.0313 -2.7041 -179.3507 -61.0838 177.4654 59.1195 59.4424 -62.0084 179.6456 176.266 54.8152 -63.5307 53.0318 -69.8283 173.8777 174.0084 51.1484 -65.1456 -67.7927 169.3473 53.0533 2.8312 -178.3226 -178.1788 0.6674 177.6606 -1.3569 -1.33 179.6525 -4.9126 176.3942 177.2885 -1.4047 -175.9358 3.694 1.8698 -178.5004 -23.0955 153.6578 98.5765 -84.6702 -144.7163 32.037 56.7311 -63.9642 178.701 179.7107 59.0154 -58.3194 -62.7258 176.5789 59.2441 -54.9129 -176.589 65.6673 63.8397 -57.8364 -175.5801 -178.3775 59.9464 -57.7973 -54.0806 66.0186 -176.8391 66.1589 -173.742 -56.5997 -175.4936 -55.3944 61.7479 52.7129 -67.278 175.5465 173.8127 53.8218 -63.3538 -68.0847 171.9244 54.7489 179.3511 1.3297 0.5214 -177.5001 -178.7824 -0.7146 -0.1128 177.955 0.7795 -179.3135 179.7713 -0.3216 -0.7672 179.5995 179.6067 -0.0266 -1.0871 -180.0123 176.9658 -1.9595 1.2373 179.9381 -176.8619 1.839 0.4423 179.3569 -179.4645 -0.5499 -0.8041 -179.493 178.8288 -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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 328.2808999999998 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1.40195 1.42219 1.43749 1.47454 1.49408 1.51493 1.53438 1.55219 1.58770 1.62171 1.66251 22.32622 22.43264 22.47753 22.52979 22.56762 22.57910 22.59244 22.60567 22.60879 22.61649 22.62845 22.63180 22.66852 22.69164 22.69459 22.70171 22.71168 22.72068 22.72380 22.73550 22.75813 22.79234 22.81345 22.83143 22.84826 31.59378 31.63174 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 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-0.11413 -0.57778 -0.02997 0.64463 -1.05368 -0.69553 0.90063 1.21748 0.61449 -0.96011 0.50721 -0.97415 -0.65754 -0.76438 -0.41502 0.01297 -0.12149 -1.90877 -0.86655 0.39103 -0.31372 -0.16720 -1.24731 -0.81584 -1.28478 0.78351 0.40953 -0.73220 0.01675 0.66058 -1.72212 1.53461 0.06765 -0.66458 0.16553 -0.10635 -0.14708 -0.06782 0.04060 0.04827 -0.02359 0.03233 -0.07454 0.06667 0.03609 0.06115 -0.01244 0.01128 0.03597 0.00410 -0.01215 0.00649 -0.02676 -0.00193 -0.00771 -0.00114 -0.04867 0.02127 0.00568 -0.07917 0.04452 0.00165 -0.06266 0.00427 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 0.1230 -0.0834 -0.3418 0.3727 -143.2170 -153.7766 -166.7148 5.4014 7.6222 0.9830 11.3525 0.7929 -12.1453 5.4014 7.6222 0.9830 77.5701 1.3786 0.4837 21.3454 21.9625 -4.7499 -4.0449 4.8070 -15.7678 3.4381 -6798.1743 -3172.0076 -2002.9751 -29.0129 1.9818 -49.0291 -54.9781 -23.9086 -7.7322 -1668.8913 -1580.1476 -923.5033 0.6321 -11.6101 -1.9536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 328.2808999999998 AuxInfo=1/0/N:23,16,24,25,7,26,27,10,14,15,19,20,6,21,22,11,12,13,8,9,3,17,18,5,4,2,1/E:(3,4)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)(22,23)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,15.3,16.3,19.3,20.3,22.3,23.3,24.3/rA:57NNCCC3CCC3C3CC3CCCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s6;s4;s4;s7;s5s10;s1;s1;s12;s13;s14s15;s2s8;s2s9;s8;s9;s17;s18;s2;s19;s20;s21s24;s22s25;s3;s4;s6;s6;s7;s7;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s23;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2785085 0.1501122 0.1238527 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= 318 319 320 320 320 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 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= 24753 NPrTT= 124908 LenC2= 21869 LenP2D= 67636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.88D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 317 317 317 317 317 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1078.12108985195 -1078.25628187499 -0.135192023040 -1078.56056924406 -0.304287369074 -1078.54184680647 0.018722437591 -1078.63297419371 -0.091127387242 -1078.63524323067 -0.002269036956 -1078.63554540711 -0.000302176439 -1078.63564056306 -0.000095155955 -1078.63564523249 -0.000004669432 -1078.63564512235 0.000000110145 -1078.63566340798 -0.000018285626 -1078.63565869217 0.000004715805 -1078.63566402167 -0.000005329498 -1078.63566420889 -0.000000187226 -1078.63566420981 -0.000000000914 -1078.63566421019 -0.000000000377 -1078.63566421018 0.000000000008 -1078.63566421022 -0.000000000043 -1078.63566421 18 1.074441213051e+03 -7.681494964376e+03 2.940352648788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 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. 4.84026793e-02 -3.27997281e-02 -1.34485434e-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 57 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009390248 -0.003250267 -0.028003817 0.010389807 0.005219536 0.009142167 -0.001890086 0.002000573 0.013228893 0.013213614 0.003373123 -0.016694162 0.022222864 -0.002148688 0.021495179 -0.003762579 -0.002149907 0.013518098 -0.002801843 -0.002246559 0.003686688 -0.004621576 -0.009142784 0.000153958 -0.009835844 0.002258320 -0.000353171 0.001338633 0.002617187 -0.000937017 -0.004668387 0.008452118 0.018108061 -0.012246661 -0.000429175 -0.000445181 -0.013087825 -0.012333370 -0.000765334 -0.005805729 -0.003837713 -0.001539032 -0.008982819 0.002393813 0.003373331 -0.002252574 -0.001707587 0.000694060 -0.004043941 -0.008604265 -0.000096181 -0.008530029 0.003698918 -0.003944770 0.019279665 -0.001192315 -0.009298394 -0.003872281 0.009668566 -0.000295853 0.013985231 0.008470962 0.001839272 0.014974319 0.006130572 0.001884018 0.001035506 0.000441791 0.000984912 -0.010838563 0.008730522 -0.005599675 -0.001513079 -0.018251085 -0.001552031 0.005010001 0.007897690 0.002864716 0.008919963 0.001213412 0.001874426 0.002972120 -0.009437122 -0.002022407 -0.012743850 -0.004785263 -0.000144111 0.001685488 0.005471390 -0.009396175 0.005470433 -0.004286250 -0.004853599 0.005362036 0.001843215 0.005309053 -0.003513116 -0.006260797 0.002734038 0.004794924 0.010027762 0.004331533 -0.005665163 0.001973202 0.006166945 -0.008287187 0.000562265 -0.002378616 0.006990998 0.003680181 0.005030015 0.004180740 0.000153532 -0.012362669 0.006166119 0.003547392 -0.012929685 0.006768446 -0.000004303 0.006440256 -0.000662863 -0.001739479 0.006699305 0.001582831 -0.006986132 -0.004451940 -0.005478839 0.005709162 -0.003075786 -0.001934555 -0.001149958 0.006658409 0.001635594 0.001903997 -0.008324631 -0.006466017 -0.002967572 -0.001288793 -0.013175896 -0.010728304 0.003369296 -0.007258767 -0.000565673 -0.001049936 0.006069716 0.000401719 0.000755147 0.003807797 0.004717756 0.000535196 -0.005597276 0.005015410 -0.001572418 0.008090496 0.003497292 -0.004677112 0.000767374 -0.007609261 0.000186447 -0.005708426 0.003552564 -0.001748667 -0.000158690 -0.006817700 -0.000757440 0.002076072 0.006249523 -0.000720845 0.006003922 -0.002241932 0.000216032 0.028003817 0.007213199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1078.66921099870 -1078.66942793920 -0.000216940496 -1078.66942508269 0.000002856507 -1078.66943429196 -0.000009209275 -1078.66921792804 0.000216363921 -1078.66923112899 -0.000013200945 -1078.66923036984 0.000000759151 -1078.66923124957 -0.000000879736 -1078.66923126292 -0.000000013354 -1078.66923126362 -0.000000000695 -1078.66923126372 -0.000000000097 -1078.66923126374 -0.000000000026 -1078.66923126 12 1.072866907993e+03 -7.582796829808e+03 2.891962719451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349324 IEndB= 349324 NGot= 939524096 MDV= 939300643 LenX= 939300643 LenY= 939191302 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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-9.917060 -9.902385 -9.902258 -9.899351 -9.898524 -9.897955 -9.896116 -9.895564 -9.894703 -9.893326 -9.892272 -9.891918 -9.890690 -9.889604 -9.887372 -9.887055 -9.880448 -9.877974 -9.874797 -9.869176 -0.878865 -0.847366 -0.768783 -0.765718 -0.741531 -0.714071 -0.708871 -0.681089 -0.677458 -0.666181 -0.663142 -0.653512 -0.649498 -0.624193 -0.592133 -0.573703 -0.565242 -0.557479 -0.542608 -0.527549 -0.526410 -0.517528 -0.497073 -0.485493 -0.479861 -0.456043 -0.453273 -0.440618 -0.415424 -0.414542 -0.407569 -0.406626 -0.405895 -0.397876 -0.396659 -0.391347 -0.384904 -0.380728 -0.372625 -0.370658 -0.368186 -0.364763 -0.353864 -0.348205 -0.343817 -0.339897 -0.335476 -0.332214 -0.326008 -0.321592 -0.316890 -0.311609 -0.308681 -0.303181 -0.300812 -0.298886 -0.283930 -0.281368 -0.279646 -0.276272 -0.271307 -0.265456 -0.263082 -0.251050 -0.218878 -0.217318 -0.210790 -0.205797 -0.156562 -0.143861 -0.034952 -0.028652 -0.021804 -0.000488 0.010203 0.070530 0.076485 0.086127 0.088279 0.089713 0.098234 0.100906 0.104300 0.107138 0.111204 0.112605 0.115147 0.120275 0.126399 0.128255 0.131271 0.135649 0.141247 0.142918 0.145059 0.148468 0.150520 0.158149 0.159048 0.164160 0.166853 0.168144 0.174942 0.176895 0.179528 0.183618 0.190844 0.193576 0.196772 0.198048 0.200471 0.204898 0.207499 0.213295 0.215958 0.219653 0.221710 0.225884 0.231646 0.233121 0.238409 0.242362 0.244935 0.253909 0.261488 0.262987 0.268281 0.268871 0.273240 0.280400 0.282492 0.284204 0.293103 0.297572 0.298222 0.299728 0.304749 0.308562 0.313602 0.321347 0.328503 0.331924 0.337083 0.338051 0.341724 0.345286 0.350602 0.353205 0.359211 0.365808 0.369441 0.372018 0.377829 0.381317 0.385789 0.387377 0.394506 0.397514 0.398782 0.407815 0.408081 0.411242 0.418153 0.421417 0.425863 0.426691 0.430418 0.436711 0.440593 0.442306 0.448592 0.461981 0.470339 0.471017 0.472474 0.480770 0.485614 0.488854 0.491223 0.497945 0.508176 0.513337 0.519375 0.533010 0.545327 0.545543 0.550288 0.560167 0.563183 0.571935 0.574486 0.585456 0.596440 0.606003 0.617979 0.627423 0.633352 0.637510 0.640609 0.652331 0.660139 0.667464 0.682217 0.692046 0.702610 0.720231 0.723237 0.734839 0.738580 0.748846 0.756091 0.796093 0.810541 0.826973 0.853099 0.861070 0.876514 0.891813 0.903918 0.918339 0.928768 0.936695 0.937361 0.953394 0.961829 0.962642 0.979975 0.988238 0.991600 1.002893 1.008738 1.017305 1.028169 1.032068 1.037198 1.052996 1.055532 1.067562 1.091883 1.101180 1.105009 1.110234 1.111897 1.128664 1.132895 1.140444 1.153431 1.154022 1.163758 1.172848 1.177927 1.187424 1.193225 1.201005 1.212908 1.220051 1.232416 1.254491 1.267430 1.285435 1.299115 1.318295 1.344436 1.352039 1.378453 1.385826 1.410577 1.429541 1.451109 1.481657 1.495337 1.507497 1.529485 1.582412 1.611017 1.642486 22.322067 22.425721 22.467443 22.504186 22.559113 22.567232 22.584142 22.592610 22.598610 22.607784 22.616223 22.629721 22.654281 22.673281 22.676455 22.688355 22.694859 22.703919 22.706631 22.722376 22.740816 22.759393 22.798736 22.807667 22.823890 31.589123 31.605358 22.045808 22.047327 15.954671 15.954697 15.957028 15.957837 15.958164 15.957037 15.954400 15.954586 15.957322 15.953434 15.955651 15.954280 15.954311 15.955608 15.954349 15.958671 15.955695 15.957704 15.957809 15.954250 15.955191 15.957833 15.958079 15.956743 15.955179 1.812829 1.720147 1.499436 1.493757 1.404961 1.463586 1.418424 1.423796 1.623845 1.527118 1.641323 1.572350 1.556482 1.566205 1.548132 1.509419 1.396123 1.558720 1.428095 1.417983 1.435170 1.429017 1.265331 1.531174 1.203028 1.174247 1.188600 1.079069 1.353826 1.113153 1.224096 1.200606 1.048188 1.235062 1.245373 1.105192 1.167433 1.167737 1.213224 1.185297 1.257524 1.126836 1.343970 1.305666 1.190666 1.228957 1.160172 1.247584 1.316870 1.276322 1.214175 1.041972 1.183036 1.229545 1.359490 1.247215 1.321372 1.184079 1.485342 1.320253 1.284755 1.244922 1.238693 1.396187 1.385964 1.166342 1.214034 1.211182 1.537634 1.571474 1.371794 1.466648 1.420089 1.588227 1.507784 1.238840 1.355780 1.261925 1.128290 1.064176 1.200591 1.268765 1.343617 1.463446 1.215772 1.285817 1.287876 1.344998 1.143882 1.221872 1.242052 1.256396 1.140651 1.109891 1.222256 1.180120 1.222490 1.209633 1.228875 1.216747 1.285199 1.242926 1.293101 1.233218 1.314201 1.361606 1.425476 1.347382 1.687420 1.463909 1.317536 1.498888 1.430125 1.582240 1.282617 1.477196 1.408394 1.438980 1.218581 1.198447 1.231893 1.397740 1.394035 1.343289 1.430625 1.567238 1.551047 1.458561 1.379176 1.724686 1.474088 1.837545 1.448919 1.328561 1.425579 1.531044 1.618658 1.449386 1.621286 1.561600 1.464552 1.539080 1.655110 1.560543 1.805237 1.761265 1.448236 1.666467 1.694498 1.891030 1.780870 1.768951 1.799104 1.747559 1.885659 1.768337 1.920113 1.888561 1.601422 1.894670 2.060948 2.002862 1.935542 1.801732 1.972232 1.923772 2.192627 1.822765 1.970971 2.024095 2.202453 2.181204 2.177998 2.044042 1.824875 1.958844 2.060177 2.141256 2.086338 2.261275 2.237274 2.036098 1.986904 2.500731 2.087073 2.049117 2.251152 2.088493 2.088883 1.990539 1.979729 2.761340 1.899468 2.186403 2.119747 2.159634 2.104859 3.230294 2.549342 2.138742 2.359794 1.812357 2.017220 1.981172 2.223628 2.196110 2.863602 2.228357 2.553873 2.055439 1.984160 2.292050 2.206731 2.344527 2.607464 2.577027 2.647182 2.675289 2.814050 2.915093 2.799269 2.865689 2.956538 2.782341 2.971788 2.945993 2.991290 2.891529 2.969295 2.966440 2.795743 2.967169 2.971051 2.861882 2.854068 2.853894 2.954403 2.641794 2.768261 2.759793 2.732574 2.856763 2.797996 2.735904 2.731495 2.653165 2.694976 2.753467 2.741644 2.742090 2.798152 2.629221 2.943153 2.860907 2.999155 2.811011 2.725611 2.809647 2.965447 2.767793 2.818681 2.782783 2.897098 2.898031 2.942205 2.874019 2.880065 2.866617 2.888402 2.910697 2.936573 2.993717 3.191978 3.381945 4.257632 3.996747 57.407977 57.407557 57.408792 57.416256 57.392815 57.411665 57.411020 57.406201 57.406977 57.407555 57.402467 57.404786 57.406775 57.372224 57.386588 57.390665 57.402161 57.399010 57.394714 57.402091 57.384001 57.392601 57.398882 57.387758 57.386912 80.070272 80.070292 1.072866907993D+03 PT15218.600S 2017-05-16T03:21:08.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.15897 0.83119 0.79580 0.74944 1.09145 0.97739 1.06921 0.23868 0.11319 0.15923 1.15903 0.83115 0.80341 0.75407 0.98279 0.95283 1.18033 0.09767 0.06648 0.38900 1.17429 0.81384 0.72360 0.61731 0.86065 0.91417 0.86582 0.04451 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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 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0.219304 0.207822 0.209381 0.228731 0.209701 0.196503 0.195655 0.218952 0.186047 0.218464 0.264834 0.222420 0.236953 0.237398 0.240883 0.228271 0.239274 0.223433 0.223438 0.220685 0.221926 0.00000 -1.38864020e-01 -1.56210653e-01 2.21400140e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3530 -0.3970 0.5627 0.7739 -141.1621 -155.0365 -166.0898 5.5207 8.6044 2.9709 12.9341 -0.9404 -11.9937 5.5207 8.6044 2.9709 59.4497 -9.2380 22.3131 16.6956 11.7607 11.2765 -14.8470 -4.7818 -12.7914 5.6667 -7256.2658 -3506.4304 -1801.3798 -264.6799 202.0424 -286.7315 -87.9917 148.4092 -60.3986 -1813.0049 -1628.2813 -945.5105 -8.4682 38.8778 -93.2724 0 -1078.6692313 8.734E-9 5.856E-5 9.6161563,-0.6991402,-8.9170161,4.1045346,6.3971458,2.2088078 C01 [X(C25H30N2)] -0.138864 -0.1562107 0.2214001 @ 0.000023453 -0.000114479 0.000238429 0.000037188 -0.000036125 -0.000012465 -0.000329249 -0.000083795 0.000133000 -0.000002268 0.000041291 -0.000098731 0.000154500 -0.000195688 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-0.000021613 -0.000002000 0.000008108 -0.000028296 0.000047013 -0.000008330 0.000005954 -0.000037089 0.000016457 0.000001784 0.000016724 0.000016249 -0.000001912 -0.000027217 0.000012643 -0.000063269 -0.000019115 -0.000017028 0.000035940 -0.000038922 -0.000002540 -0.000016968 0.000033259 -0.000027900 -0.000016845 -0.000048549 -0.000064557 -0.000005530 0.000003448 -0.000007647 -0.000008195 -0.000000261 0.000003594 0.000048420 -0.000023012 0.000007746 0.000045870 0.000030011 0.000045100 0.000023466 -0.000004767 0.000007877 0.000027650 0.000003757 -0.000013848 0.000061227 0.000006338 0.000009534 0.000014551 -0.000003771 -0.000012789 0.000009590 -0.000004885 0.000003853 0.000005866 0.000045273 0.000014205 -0.000001428 0.000002578 -0.000015868 -0.000009688 -0.000004365 0.000010151 0.000010676 -0.000011185 -0.000004244 0.000022473 -0.000015104 -0.000019291 -0.000004957 0.000014336 0.000023411 0.000007475 -0.000008278 -0.000009676 -0.000006335 0.000011379 0.000020006 328.2808999999998 AuxInfo=1/0/N:23,16,24,25,7,26,27,10,14,15,19,20,6,21,22,11,12,13,8,9,3,17,18,5,4,2,1/E:(3,4)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)(22,23)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,15.3,16.3,19.3,20.3,22.3,23.3,24.3/rA:57NNCCC3CCC3C3CC3CCCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s6;s4;s4;s7;s5s10;s1;s1;s12;s13;s14s15;s2s8;s2s9;s8;s9;s17;s18;s2;s19;s20;s21s24;s22s25;s3;s4;s6;s6;s7;s7;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s23;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000051253 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C25H30N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 328.2808999999998 0 1 AuxInfo=1/0/N:23,16,24,25,7,26,27,10,14,15,19,20,6,21,22,11,12,13,8,9,3,17,18,5,4,2,1/E:(3,4)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)(22,23)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,15.3,16.3,19.3,20.3,22.3,23.3,24.3/rA:57NNCCC3CCC3C3CC3CCCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s6;s4;s4;s7;s5s10;s1;s1;s12;s13;s14s15;s2s8;s2s9;s8;s9;s17;s18;s2;s19;s20;s21s24;s22s25;s3;s4;s6;s6;s7;s7;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s23;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6902.inp" -scrdir="/scratch/" chk=000051253-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000051253 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 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 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000438 0.000097 0.069886 0.022910 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.276140e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2539.2979879881 330 768 330 97 97 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C25H30N2 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 0 328.2808999999998 AuxInfo=1/0/N:23,16,24,25,7,26,27,10,14,15,19,20,6,21,22,11,12,13,8,9,3,17,18,5,4,2,1/E:(3,4)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20)(22,23)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,15.3,16.3,19.3,20.3,22.3,23.3,24.3/rA:57NNCCC3CCC3C3CC3CCCCCC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s3;s6;s4;s4;s7;s5s10;s1;s1;s12;s13;s14s15;s2s8;s2s9;s8;s9;s17;s18;s2;s19;s20;s21s24;s22s25;s3;s4;s6;s6;s7;s7;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s19;s20;s21;s22;s23;s23;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2785085 0.1501122 0.1238527 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= 24753 NPrTT= 124908 LenC2= 21869 LenP2D= 67636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.88D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 317 317 318 318 318 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1078.20277503235 -1078.32003272973 -0.117257697388 -1078.59018130791 -0.270148578181 -1078.55435847984 0.035822828074 -1078.66630520308 -0.111946723240 -1078.66854992246 -0.002244719382 -1078.66889797450 -0.000348052042 -1078.66899958958 -0.000101615074 -1078.66900349926 -0.000003909681 -1078.66923113670 -0.000227637440 -1078.66923147446 -0.000000337759 -1078.66923165611 -0.000000181652 -1078.66923218106 -0.000000524951 -1078.66923220671 -0.000000025650 -1078.66923220749 -0.000000000775 -1078.66923220763 -0.000000000147 -1078.66923220766 -0.000000000022 -1078.66923220766 -0.000000000001 -1078.66923221 18 1.072867001997e+03 -7.582796845360e+03 2.891962623168e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1509909136. IVT= 350536 IEndB= 350536 NGot= 4160749568 MDV= 2668972613 LenX= 2668972613 LenY= 2668863272 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 4160748664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1509575198. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.26D-14 1.00D-09 XBig12= 6.82D+02 1.40D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.26D-14 1.00D-09 XBig12= 1.35D+02 2.15D+00. 171 vectors produced by pass 2 Test12= 2.26D-14 1.00D-09 XBig12= 4.52D-01 6.86D-02. 171 vectors produced by pass 3 Test12= 2.26D-14 1.00D-09 XBig12= 1.31D-04 1.11D-03. 91 vectors produced by pass 4 Test12= 2.26D-14 1.00D-09 XBig12= 1.90D-08 7.51D-06. 4 vectors produced by pass 5 Test12= 2.26D-14 1.00D-09 XBig12= 1.52D-12 1.28D-07. 3 vectors produced by pass 6 Test12= 2.26D-14 1.00D-09 XBig12= 1.29D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 782 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.240 -12.005 324.372 -21.239 2.346 204.345 537.780 -21.139 631.131 -62.625 -4.491 366.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7896.800S 2017-05-16T03:37:56.000+02:00 -14.02846 -13.99570 -9.94017 -9.93759 -9.92861 -9.92107 -9.91781 -9.91707 -9.90239 -9.90227 -9.89937 -9.89852 -9.89796 -9.89611 -9.89557 -9.89470 -9.89332 -9.89227 -9.89193 -9.89068 -9.88961 -9.88736 -9.88705 -9.88045 -9.87797 -9.87479 -9.86918 -0.87887 -0.84737 -0.76879 -0.76572 -0.74153 -0.71407 -0.70887 -0.68109 -0.67746 -0.66618 -0.66314 -0.65351 -0.64950 -0.62420 -0.59213 -0.57370 -0.56524 -0.55748 -0.54261 -0.52755 -0.52641 -0.51753 -0.49707 -0.48549 -0.47986 -0.45604 -0.45327 -0.44062 -0.41543 -0.41454 -0.40757 -0.40663 -0.40590 -0.39788 -0.39666 -0.39134 -0.38491 -0.38073 -0.37263 -0.37066 -0.36819 -0.36476 -0.35387 -0.34821 -0.34382 -0.33990 -0.33548 -0.33221 -0.32601 -0.32159 -0.31689 -0.31161 -0.30868 -0.30318 -0.30081 -0.29889 -0.28393 -0.28137 -0.27965 -0.27627 -0.27131 -0.26546 -0.26308 -0.25105 -0.21888 -0.21731 -0.21079 -0.20580 -0.15656 -0.14386 -0.03494 -0.02865 -0.02180 -0.00049 0.01020 0.07052 0.07649 0.08612 0.08827 0.08972 0.09822 0.10091 0.10430 0.10714 0.11120 0.11260 0.11515 0.12028 0.12640 0.12825 0.13127 0.13565 0.14123 0.14291 0.14506 0.14846 0.15052 0.15816 0.15905 0.16416 0.16686 0.16814 0.17495 0.17690 0.17953 0.18362 0.19084 0.19357 0.19677 0.19805 0.20047 0.20490 0.20750 0.21330 0.21596 0.21965 0.22170 0.22588 0.23167 0.23312 0.23843 0.24236 0.24493 0.25391 0.26153 0.26300 0.26831 0.26886 0.27326 0.28040 0.28250 0.28421 0.29310 0.29750 0.29821 0.29973 0.30476 0.30856 0.31360 0.32134 0.32851 0.33195 0.33710 0.33807 0.34175 0.34529 0.35062 0.35323 0.35922 0.36583 0.36945 0.37201 0.37784 0.38133 0.38577 0.38741 0.39451 0.39752 0.39884 0.40783 0.40808 0.41122 0.41812 0.42145 0.42586 0.42664 0.43044 0.43671 0.44061 0.44233 0.44860 0.46196 0.47034 0.47101 0.47247 0.48077 0.48562 0.48885 0.49121 0.49798 0.50816 0.51332 0.51939 0.53300 0.54531 0.54551 0.55028 0.56017 0.56313 0.57195 0.57447 0.58546 0.59644 0.60603 0.61800 0.62745 0.63334 0.63751 0.64061 0.65234 0.66014 0.66751 0.68222 0.69203 0.70260 0.72022 0.72324 0.73484 0.73856 0.74885 0.75609 0.79609 0.81060 0.82703 0.85310 0.86106 0.87651 0.89181 0.90392 0.91835 0.92877 0.93669 0.93736 0.95339 0.96181 0.96262 0.97996 0.98821 0.99160 1.00290 1.00875 1.01731 1.02818 1.03209 1.03721 1.05300 1.05554 1.06755 1.09188 1.10120 1.10502 1.11024 1.11189 1.12866 1.13289 1.14044 1.15342 1.15409 1.16376 1.17284 1.17792 1.18741 1.19329 1.20101 1.21294 1.22005 1.23243 1.25448 1.26742 1.28542 1.29911 1.31828 1.34443 1.35205 1.37843 1.38583 1.41057 1.42954 1.45110 1.48164 1.49533 1.50749 1.52944 1.58244 1.61100 1.64247 22.32207 22.42572 22.46744 22.50419 22.55911 22.56723 22.58414 22.59261 22.59861 22.60779 22.61622 22.62972 22.65428 22.67328 22.67646 22.68835 22.69486 22.70392 22.70663 22.72238 22.74081 22.75939 22.79873 22.80767 22.82389 31.58912 31.60536 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 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.186203 -0.237675 -0.193647 -0.361880 0.483071 -0.451850 -0.427563 0.367962 0.379647 -0.452430 -0.414210 -0.444213 -0.468988 -0.382861 -0.389823 -0.399008 0.140754 0.150936 -0.407191 -0.416228 -0.370053 -0.368858 -0.689561 -0.275140 -0.277023 -0.256459 -0.252199 0.225266 0.265771 0.222395 0.218356 0.197091 0.199513 0.210859 0.200891 0.210594 0.219272 0.207763 0.209395 0.228729 0.209659 0.196495 0.195650 0.218913 0.186068 0.218465 0.264904 0.222361 0.236942 0.237393 0.240896 0.228268 0.239327 0.223394 0.223456 0.220700 0.221909 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 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 C C -0.186203 -0.237675 0.031619 -0.096109 0.483071 -0.011099 -0.030960 0.367962 0.379647 -0.040680 -0.203616 -0.017179 -0.030864 0.023292 0.024740 0.005525 0.140754 0.150936 -0.142287 -0.193868 -0.133111 -0.131465 0.018930 -0.051746 -0.053567 -0.035759 -0.030290 0.00000 1.64934302e-01 1.10172050e-01 2.30381304e-01 3.15239824e+02 -1.20052168e+01 3.24372231e+02 -2.12394889e+01 2.34568736e+00 2.04344602e+02 -5.8365 -2.2515 -0.0005 -0.0003 -0.0003 9.5515 29.0034 35.8441 47.5781 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 28.7370 35.8368 47.5643 54.1941 75.3423 86.2742 93.2189 111.7231 128.8326 133.6011 162.2923 192.6116 207.5338 219.1928 242.3252 263.4045 271.7448 297.8682 322.2733 325.4150 357.8010 361.9746 381.9462 400.6226 420.0131 421.7326 439.7487 449.9585 459.3521 468.2781 493.6378 517.3117 524.7316 528.5996 554.0009 572.3238 578.1882 582.8959 611.2359 644.9886 666.6629 699.9451 719.9570 744.4076 750.0584 755.1955 768.1866 789.4244 791.9734 802.2840 817.4002 832.8428 844.9762 845.8828 848.4097 850.4202 872.8955 877.5372 887.4102 909.6789 912.0199 929.7671 941.0066 948.1047 966.3580 973.4369 981.1684 994.2618 1001.6900 1028.0647 1041.7610 1044.2767 1058.6968 1061.4405 1076.3844 1084.7758 1095.0759 1099.3024 1110.8872 1113.9107 1125.7279 1129.1819 1137.4415 1150.4460 1151.3884 1173.5043 1176.9131 1179.6638 1187.9794 1201.9826 1206.6431 1217.7185 1223.0189 1240.0573 1249.5992 1259.9641 1272.2534 1274.7147 1282.7776 1308.8354 1312.2266 1325.2103 1328.1603 1331.5051 1333.4073 1335.4996 1341.5998 1344.7515 1345.9681 1350.1352 1355.2572 1358.0288 1381.1014 1389.0731 1390.2151 1435.9941 1448.4397 1451.9422 1452.1743 1459.9484 1461.0903 1466.2545 1466.3703 1467.6638 1473.9075 1477.0575 1480.6444 1488.2377 1493.5355 1505.7348 1578.6512 1599.2793 1602.2252 1620.9558 1638.9231 2934.3192 2936.7031 2946.9429 2951.1850 2958.6261 2961.5080 2973.7240 2976.6027 2984.2142 2987.0995 3004.6463 3013.6189 3028.8305 3033.3341 3038.4835 3048.5959 3049.8632 3052.2578 3056.1165 3075.6317 3095.6409 3109.5136 3123.5381 3123.8510 3129.2707 3136.3191 3152.2642 3152.7788 3164.8379 3166.5403 4.2613 3.5950 3.8619 3.6448 3.2917 4.1395 3.7013 4.3316 3.4202 3.1226 3.0965 2.7572 1.3188 3.4785 4.2759 2.0801 3.9991 1.9218 2.5839 3.6884 4.5713 2.7587 2.0463 3.8802 2.7254 4.4264 2.5161 3.0866 3.2265 2.9905 3.0858 4.0465 3.3064 4.0393 2.5907 3.2763 3.4480 2.7654 6.1455 4.9951 3.5321 5.0861 3.1533 2.7030 1.4756 1.4527 2.9037 2.5652 1.6321 1.4976 2.9883 2.5328 1.7468 1.5279 2.2143 1.4434 2.2320 2.7242 2.8092 2.4523 2.3108 1.4658 1.3910 1.3631 1.3056 1.3284 2.4520 2.9256 2.5125 2.2637 2.7123 2.2294 2.5709 2.6178 1.4896 2.1709 2.2156 2.4183 1.5562 1.3105 1.7540 1.6518 1.4564 1.4120 1.2689 1.1688 1.1238 1.4961 2.1151 1.9814 1.6034 1.7526 1.4635 1.3368 1.2684 1.3150 1.8514 1.3426 1.2180 1.8941 1.5128 1.8297 1.2969 2.0530 1.4321 1.4398 1.5180 1.7567 1.5327 1.3756 1.4389 1.4144 1.8449 8.3918 4.5036 1.5842 1.5835 1.1126 2.3246 1.0968 1.0876 1.0876 1.0839 1.0935 1.1391 1.0966 2.2587 1.2141 1.1847 2.0148 6.5737 7.5067 6.4453 6.6146 6.8449 1.0811 1.0664 1.0467 1.0681 1.0695 1.0635 1.0616 1.0606 1.0610 1.0609 1.0911 1.0828 1.0966 1.1009 1.1024 1.0987 1.1028 1.0865 1.0990 1.0933 1.1004 1.0876 1.0889 1.0849 1.0874 1.0899 1.0935 1.0937 1.0990 1.0985 0.0021 0.0027 0.0051 0.0063 0.0110 0.0182 0.0190 0.0319 0.0334 0.0328 0.0481 0.0603 0.0335 0.0985 0.1479 0.0850 0.1740 0.1005 0.1581 0.2301 0.3448 0.2130 0.1759 0.3669 0.2833 0.4638 0.2867 0.3682 0.4011 0.3864 0.4430 0.6380 0.5364 0.6650 0.4685 0.6323 0.6791 0.5536 1.3528 1.2243 0.9249 1.4681 0.9630 0.8825 0.4891 0.4881 1.0096 0.9419 0.6032 0.5679 1.1764 1.0351 0.7348 0.6441 0.9391 0.6151 1.0020 1.2360 1.3034 1.1956 1.1324 0.7466 0.7257 0.7219 0.7184 0.7417 1.3908 1.7040 1.4853 1.4096 1.7343 1.4324 1.6977 1.7377 1.0168 1.5051 1.5654 1.7219 1.1315 0.9581 1.3096 1.2409 1.1102 1.1011 0.9911 0.9483 0.9171 1.2267 1.7587 1.6866 1.3754 1.5312 1.2898 1.2112 1.1669 1.2300 1.7657 1.2853 1.1809 1.9117 1.5348 1.8932 1.3479 2.1445 1.5002 1.5130 1.6098 1.8717 1.6360 1.4774 1.5571 1.5369 2.0733 9.5402 5.1283 1.9247 1.9573 1.3820 2.8883 1.3774 1.3680 1.3776 1.3732 1.3877 1.4580 1.4096 2.9175 1.5843 1.5570 2.6914 9.6523 11.3122 9.7485 10.2399 10.8327 5.4842 5.4187 5.3557 5.4808 5.5159 5.4956 5.5313 5.5365 5.5669 5.5775 5.8035 5.7942 5.9270 5.9683 5.9967 6.0162 6.0436 5.9639 6.0474 6.0933 6.2132 6.1956 6.2596 6.2376 6.2737 6.3165 6.4019 6.4052 6.4859 6.4898 0.0909 0.1505 0.1669 0.1237 0.8610 0.9271 0.6339 0.2208 0.1190 2.6515 0.0511 2.7677 0.0115 1.9252 0.3472 0.4673 0.3450 2.1702 1.0396 0.3767 3.4066 2.5377 0.4809 4.1664 0.9414 1.1438 1.5335 4.7245 0.3836 0.4445 2.3721 7.6753 6.7504 0.2291 8.9321 8.4088 0.9895 1.6076 1.9877 9.7207 9.6582 3.9126 4.5212 1.5431 31.0421 127.8242 4.3998 4.1302 21.9119 2.1076 0.5579 0.8963 29.5072 2.6124 1.7825 0.9661 20.4426 2.7223 10.7376 1.9759 12.2654 2.4705 1.3216 6.3710 0.1223 0.6079 1.6487 15.0315 4.5521 20.5905 7.8757 25.9467 7.0467 2.3574 3.2795 8.4688 1.8341 1.5991 5.6700 6.8528 9.5791 32.5149 15.1393 5.5133 2.6588 3.2141 5.0198 6.8375 49.1067 10.8313 6.5584 7.0223 16.0987 4.6469 1.8858 1.8988 11.5108 14.0762 11.1188 23.5718 6.2793 22.1302 6.4101 64.3888 5.3361 13.7511 6.1737 64.1865 20.6412 5.6355 2.4270 1.9386 43.6332 9.0155 0.2266 3.8841 10.5197 9.7186 19.2860 7.0012 12.8404 7.0960 7.5825 15.0352 20.5266 10.8234 196.8756 46.7501 101.3786 1.9631 1.4376 17.1699 81.6679 21.1211 57.3734 26.4546 57.6495 91.7130 37.6060 48.8541 52.0759 33.4722 31.7599 40.2347 22.4753 68.3645 13.2215 76.9991 45.9823 40.9430 48.4617 39.4639 27.2138 46.7719 36.3817 15.6146 15.4684 35.8145 4.1447 11.7099 9.4596 20.4239 36.3139 33.1007 22.0333 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.05 -0.03 -0.01 0.03 0.03 0.01 -0.04 -0.02 0.00 -0.04 -0.02 0.01 -0.03 -0.05 0.03 -0.05 -0.01 0.05 -0.13 -0.05 -0.03 -0.03 0.02 0.02 -0.01 -0.03 0.00 -0.14 -0.13 0.01 -0.08 -0.11 -0.01 0.07 0.04 0.05 0.10 -0.04 -0.06 0.07 0.12 0.01 0.11 0.03 -0.02 0.13 0.13 -0.03 0.00 0.05 0.02 0.02 -0.01 -0.05 -0.06 0.04 0.04 -0.03 -0.08 -0.05 0.00 0.09 0.03 0.04 -0.03 -0.01 0.07 0.05 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