Gaussian 09 GINC-KIMIK2035 CBGUSER 000158055 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 427.68359999999973 0 1 AuxInfo=1/0/N:24,31,15,21,27,30,17,16,28,25,19,13,29,26,22,10,23,18,20,11,12,14,1,9,7,5,6,3,8,4,2/CRV:5.3,6.3,9.3,13.3,14.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:56ClOOOO1O1O1OO1CCCCCCCCC3CC3CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s3s12;s10;s11;s13;s5s12s17;s4s12;s2s6s11;s15;s2s16;s7s14s21;s13;s1s14;s22;s26;s8s26;s4s9;s8s27;s29;s10;s13;s15;s15;s16;s16;s17;s17;s19;s19;s21;s21;s22;s24;s24;s24;s25;s25;s3;s27;s28;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15833.inp" -scrdir="/scratch/" chk=000158055.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 000158055 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 6 7 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 19 19 21 21 21 22 22 24 24 24 25 25 26 26 27 27 28 29 30 31 31 31 25 20 22 14 50 19 29 18 20 23 28 30 29 11 12 15 32 13 16 20 14 18 19 17 24 33 23 25 21 34 35 22 36 37 18 38 39 40 41 23 42 43 26 44 45 46 47 48 49 27 28 30 51 52 31 53 54 55 56 1.7687 1.3631 1.432 1.4284 0.9721 1.408 1.3713 1.2317 1.2214 1.2314 1.3588 1.3589 1.2227 1.5768 1.5738 1.5454 1.0991 1.5637 1.5511 1.5242 1.5785 1.5351 1.5503 1.528 1.5396 1.1005 1.5329 1.5369 1.526 1.0955 1.0922 1.5177 1.0951 1.097 1.5097 1.0975 1.0942 1.0877 1.0947 1.5115 1.0956 1.0953 1.5034 1.0958 1.0947 1.0923 1.0962 1.0918 1.0922 1.4137 1.3738 1.3754 1.0808 1.0804 1.4852 1.0802 1.093 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 14 19 28 11 11 11 12 12 15 10 10 10 13 13 16 10 10 10 14 14 18 11 11 11 17 17 24 3 3 3 12 12 23 10 10 10 21 21 34 11 11 11 22 22 36 13 13 13 18 18 38 5 5 12 4 4 4 12 12 40 2 2 6 15 15 15 23 23 42 2 2 2 16 16 26 7 7 14 13 13 13 45 45 46 1 1 1 14 14 48 22 22 27 26 26 30 8 8 26 4 4 9 8 8 27 29 29 29 54 54 55 2 3 4 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 22 50 29 30 12 15 32 15 32 32 13 16 20 16 20 20 14 18 19 18 19 19 17 24 33 24 33 33 12 23 25 23 25 25 21 34 35 34 35 35 22 36 37 36 37 37 18 38 39 38 39 39 12 17 17 12 40 41 40 41 41 6 11 11 23 42 43 42 43 43 16 26 44 26 44 44 14 21 21 45 46 47 46 47 47 14 48 49 48 49 49 27 28 28 30 51 51 26 52 52 9 31 31 27 53 53 54 55 56 55 56 56 112.0248 108.0886 116.2701 106.6258 118.0658 114.5541 102.1852 109.9181 105.0006 105.5166 110.0961 109.5019 114.5759 108.9967 112.084 101.1221 108.7464 109.0121 113.9149 111.5534 108.6627 104.9579 113.2451 114.7817 106.7347 108.0089 106.7695 106.8111 111.5145 107.1106 105.437 108.9549 116.0197 107.3718 112.732 110.3211 110.9152 109.8596 106.4264 106.3253 106.4588 112.0456 113.2048 110.698 110.5315 103.9868 111.9627 109.3421 112.1489 107.5145 109.0022 106.6279 122.8421 119.7376 117.0814 107.5901 107.74 109.2236 112.049 111.8248 108.3044 122.0538 111.4075 126.5142 112.5426 109.3685 110.5126 108.8225 108.0939 107.349 105.6908 112.4613 106.4754 113.3714 110.7756 107.8762 122.2386 120.7449 116.9338 111.7219 112.6858 110.1823 107.9004 107.2298 106.8509 109.8153 106.7556 105.9361 113.5534 112.1598 108.2058 126.9445 126.7435 106.312 106.0311 127.9437 126.025 110.4678 115.5634 133.9688 126.0788 112.3333 121.5879 110.5633 115.636 133.8006 109.733 109.7413 109.8505 110.4322 108.5158 108.5434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D179 22 22 20 20 20 50 50 50 29 29 29 19 19 30 30 28 28 12 12 12 15 15 15 32 32 32 11 11 11 15 15 15 32 32 32 11 11 11 12 12 12 32 32 32 10 10 10 16 16 16 20 20 20 10 10 10 13 13 13 20 20 20 10 10 13 13 16 16 10 10 10 18 18 18 19 19 19 10 10 14 14 19 19 10 10 10 14 14 14 18 18 18 11 11 11 24 24 24 33 33 33 11 11 11 17 17 17 33 33 33 3 3 12 12 25 25 3 3 3 12 12 12 23 23 23 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 13 13 38 38 39 39 15 15 42 42 43 43 2 2 16 16 44 44 22 22 28 28 22 22 27 27 26 26 51 51 4 4 4 9 9 9 2 2 2 2 2 3 3 3 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 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 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 29 29 20 20 22 22 22 14 14 14 19 19 19 29 29 28 28 30 30 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 23 23 23 23 23 23 26 26 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 31 31 6 11 16 26 44 12 23 25 12 40 41 9 31 26 52 27 53 13 16 20 13 16 20 13 16 20 14 18 19 14 18 19 14 18 19 21 34 35 21 34 35 21 34 35 17 24 33 17 24 33 17 24 33 22 36 37 22 36 37 22 36 37 2 6 2 6 2 6 3 23 25 3 23 25 3 23 25 5 17 5 17 5 17 4 40 41 4 40 41 4 40 41 18 38 39 18 38 39 18 38 39 45 46 47 45 46 47 45 46 47 7 21 7 21 7 21 1 48 49 1 48 49 1 48 49 23 42 43 23 42 43 23 42 43 2 26 44 2 26 44 2 26 44 5 12 5 12 5 12 7 14 7 14 7 14 27 28 27 28 27 28 30 51 30 51 8 52 8 52 8 53 8 53 54 55 56 54 55 56 -177.3454 0.9633 10.5672 134.7617 -107.2916 62.1647 -178.7131 -64.5649 179.9978 -59.0118 58.4249 0.0044 179.9809 0.0009 179.9695 -0.0015 -179.9456 -45.42 -165.2407 81.9919 -177.3371 62.8422 -49.9252 69.1129 -50.7078 -163.4752 165.1362 43.3149 -73.521 -60.9087 177.27 60.4341 52.1499 -69.6714 173.4928 -167.6266 69.1484 -48.3949 56.6712 -66.5539 175.9028 -56.0541 -179.2791 63.1776 49.3278 174.0022 -67.869 169.4544 -65.8712 52.2576 -79.455 45.2194 163.3482 -104.0693 134.7827 17.5685 135.4382 14.2902 -102.924 17.2147 -103.9333 138.8525 106.0603 -75.7233 -127.5489 50.6675 -11.5869 166.6295 175.1454 57.1258 -64.1363 -64.594 177.3865 56.1243 50.6405 -67.379 171.3589 139.3826 -47.3301 19.2781 -167.4346 -98.2152 75.0721 178.6957 60.449 -61.3681 -59.9149 -178.1616 60.0213 59.5303 -58.7164 179.4665 -54.5188 -173.5616 68.3834 177.2138 58.171 -59.884 62.6576 -56.3852 -174.4402 -66.523 55.1543 174.3896 60.8627 -177.46 -58.2247 175.3914 -62.9313 56.304 10.6135 -172.6721 131.3739 -51.9117 -102.2242 74.4902 -54.3316 -173.7615 63.1763 -178.2614 62.3088 -60.7534 59.635 -59.7948 177.143 -48.4631 -169.541 72.4896 75.0184 -46.0595 -164.0289 -170.2688 68.6534 -49.3161 -17.5018 -141.124 97.4364 104.5042 -19.118 -140.5576 -140.8252 95.5526 -25.887 -131.7142 54.78 -11.5985 174.8957 103.6177 -69.8881 -135.8763 47.3572 -14.4867 168.7467 101.796 -74.9706 -32.6308 147.3779 87.2014 -92.7899 -149.7469 30.2618 -179.9936 -0.1528 -0.0009 179.8399 179.9927 0.0321 0.0 -179.9606 0.0015 179.9316 -179.8432 0.0869 60.5205 -60.9973 179.742 -119.5018 118.9804 -0.2803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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= 28920 NPrTT= 146795 LenC2= 24175 LenP2D= 74083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 7.82D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00124 0.00244 0.00248 0.00426 0.00446 0.00485 0.00492 0.00541 0.00621 0.00795 0.01211 0.01368 0.01478 0.01570 0.01797 0.01880 0.02106 0.02174 0.02305 0.02370 0.02378 0.02536 0.02626 0.02667 0.02822 0.03285 0.03394 0.03949 0.04040 0.04068 0.04253 0.04371 0.04628 0.04648 0.04751 0.04888 0.05010 0.05150 0.05225 0.05258 0.05297 0.05368 0.05487 0.05572 0.05584 0.05661 0.05770 0.06003 0.06038 0.06185 0.06764 0.06865 0.07089 0.07479 0.07625 0.07905 0.08103 0.08332 0.08627 0.08748 0.08996 0.09121 0.09237 0.09855 0.10321 0.10708 0.11809 0.12253 0.12537 0.13800 0.14037 0.14886 0.15652 0.15842 0.15897 0.15980 0.15991 0.16008 0.16014 0.16026 0.16062 0.16079 0.16270 0.16315 0.16538 0.16627 0.17253 0.18362 0.20108 0.20952 0.21491 0.21638 0.22679 0.22996 0.23148 0.23712 0.24051 0.24579 0.24884 0.24933 0.25070 0.25449 0.25621 0.25911 0.26112 0.26387 0.26951 0.27025 0.27813 0.28350 0.28571 0.28802 0.28994 0.29336 0.29866 0.29962 0.30424 0.31054 0.31921 0.33541 0.33610 0.33837 0.33973 0.33998 0.34017 0.34121 0.34137 0.34169 0.34194 0.34213 0.34245 0.34269 0.34322 0.34362 0.34385 0.34451 0.34498 0.34565 0.34613 0.34825 0.35372 0.35476 0.35931 0.35950 0.35993 0.36996 0.39644 0.40868 0.41765 0.44222 0.44738 0.48050 0.50028 0.50233 0.51200 0.52358 0.52935 0.88342 0.90471 0.92880 0.94482 RFO step: Lambda=-8.98325834D-08. 1 2 3 0.00111850 0.00000117 0.00000000 0.00000082 0.00000007 0.00000007 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 A108 A109 A110 A111 A112 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 D179 3.57166 2.64404 2.85835 2.74002 1.88365 2.81234 2.65943 2.38703 2.35623 2.35811 2.64752 2.66273 2.35825 2.99807 2.98973 2.92922 2.09843 2.97824 2.95417 2.92920 3.03296 2.92377 2.95832 2.94088 2.92209 2.10107 2.95279 2.93029 2.93721 2.09142 2.08816 2.94084 2.08237 2.08449 2.85496 2.08472 2.09156 2.07865 2.08423 2.88833 2.08415 2.09491 2.82777 2.08778 2.08775 2.08773 2.08716 2.07712 2.07383 2.74998 2.61745 2.60823 2.05660 2.05329 2.85465 2.05183 2.08928 2.08046 2.07956 1.94005 1.85669 2.02065 1.85709 2.06716 1.99398 1.77212 1.91184 1.83526 1.85833 1.91557 1.90518 1.99415 1.92928 1.92328 1.79307 1.91841 1.90926 1.95868 1.93624 1.87946 1.86128 1.95341 1.99378 1.84211 1.90305 1.88086 1.88539 1.92040 1.86642 1.92023 1.85999 1.96184 1.93179 1.94181 1.93017 1.92575 1.91554 1.88488 1.86354 1.87031 1.92940 1.95950 1.90758 1.92872 1.86848 1.94642 1.92353 1.89610 1.89472 1.90595 1.89646 2.13397 2.13478 2.01430 1.86912 1.87290 1.88957 1.95533 1.95898 1.91422 2.10112 1.94347 2.23765 1.95217 1.93531 1.91115 1.88369 1.89994 1.87976 1.82192 1.90712 1.84057 2.02402 1.94587 1.91308 2.13922 2.13775 2.00479 1.93990 1.96414 1.91521 1.89328 1.88027 1.86779 1.94805 1.81652 1.84017 1.99459 1.92883 1.92682 2.22849 2.19631 1.85836 1.86640 2.21695 2.19900 1.92409 2.02062 2.33847 2.13899 1.92819 2.21575 1.91877 2.01624 2.34813 1.89965 1.94151 1.91510 1.88658 1.88896 1.93080 -3.13508 -0.03637 0.21825 2.39380 -1.83430 1.03732 3.05077 -1.13347 2.72883 -1.45196 0.61295 0.08191 -3.03727 0.01137 -3.13071 -0.00995 3.12250 -0.78104 -2.89800 1.38916 -3.07411 1.09211 -0.90391 1.21653 -0.90044 -2.89646 2.87878 0.74880 -1.31337 -1.07519 3.07801 1.01584 0.91573 -1.21426 3.00676 -2.91339 1.23623 -0.82161 1.00370 -1.12986 3.09548 -0.97229 -3.10585 1.11949 0.87466 3.04800 -1.16664 2.97707 -1.13277 0.93577 -1.33615 0.83720 2.90574 -1.83624 2.36969 0.28454 2.33833 0.26108 -1.82408 0.28657 -1.79069 2.40734 1.90140 -1.28727 -2.21570 0.87882 -0.15968 2.93483 3.04223 1.02472 -1.09440 -1.12708 3.13859 1.01947 0.90364 -1.11387 3.05019 2.27465 -0.84958 0.15540 -2.96882 -1.88650 1.27246 2.64419 0.59513 -1.56755 -1.52541 2.70872 0.54603 0.55382 -1.49524 2.62526 -1.01362 -3.11932 1.08789 3.04657 0.94086 -1.13511 1.00421 -1.10149 3.10572 -1.14056 0.98698 3.06467 1.05936 -3.09628 -1.01859 3.09883 -1.05681 1.02088 0.05734 -3.02811 2.11085 -0.97459 -2.03420 1.16354 -1.29818 2.92967 0.74375 2.83835 0.78302 -1.40290 0.76078 -1.29455 2.80271 -0.92637 -3.02999 1.18131 1.21563 -0.88799 -2.95987 -3.04223 1.13734 -0.93455 -0.31164 -2.41056 1.66709 1.77964 -0.31928 -2.52482 -2.45166 1.73260 -0.47294 -2.10802 1.01620 0.01447 3.13869 2.07944 -1.07952 -2.14420 0.94129 -0.01077 3.07473 2.02480 -1.17289 -1.05771 2.09331 0.99455 -2.13761 -3.06668 0.08434 -3.13150 0.05216 0.00212 -3.09740 3.12538 -0.01560 -0.00843 3.13377 0.00490 -3.12512 3.10498 -0.02504 1.54925 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-0.00004 -0.00005 -0.00010 0.00013 -0.00008 0.00014 -0.00007 -0.00001 0.00001 -0.00006 0.00010 -0.00007 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00002 -0.00001 0.00003 0.00005 -0.00011 -0.00001 -0.00003 0.00000 -0.00004 0.00003 0.00008 -0.00004 -0.00005 -0.00008 -0.00023 0.00011 0.00020 0.00006 0.00003 0.00006 0.00006 -0.00008 -0.00015 0.00008 0.00001 -0.00003 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00005 0.00004 0.00000 -0.00009 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00004 -0.00002 0.00005 0.00004 -0.00011 0.00008 -0.00003 -0.00003 0.00013 0.00004 0.00004 -0.00003 -0.00015 -0.00005 -0.00002 0.00001 0.00001 -0.00005 0.00015 -0.00002 0.00011 -0.00028 0.00009 0.00004 -0.00001 -0.00003 -0.00001 0.00003 0.00006 -0.00001 -0.00006 -0.00002 0.00004 0.00006 -0.00011 0.00003 0.00006 -0.00009 -0.00002 0.00001 0.00001 0.00003 -0.00005 0.00000 0.00005 -0.00001 -0.00003 0.00008 -0.00006 -0.00011 0.00003 -0.00002 0.00006 0.00014 -0.00011 -0.00003 0.00003 0.00007 -0.00008 0.00003 0.00000 -0.00003 -0.00003 -0.00004 0.00007 -0.00001 -0.00004 0.00005 -0.00025 0.00020 0.00009 -0.00032 -0.00001 0.00027 0.00094 0.00103 -0.00104 -0.00095 -0.00108 -0.00009 -0.00005 0.00000 0.00189 0.00208 0.00226 0.00031 0.00061 -0.00067 -0.00035 0.00080 0.00043 -0.00016 -0.00021 -0.00010 -0.00017 -0.00022 -0.00011 -0.00010 -0.00015 -0.00005 0.00006 0.00011 -0.00007 0.00006 0.00011 -0.00007 0.00007 0.00012 -0.00006 0.00005 0.00005 0.00008 0.00006 0.00007 0.00009 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00005 -0.00005 -0.00009 0.00019 0.00019 0.00016 0.00019 0.00004 0.00012 0.00024 0.00008 0.00016 -0.00008 -0.00023 -0.00015 -0.00074 -0.00064 -0.00082 -0.00071 -0.00057 -0.00047 -0.00005 -0.00012 -0.00006 -0.00002 -0.00008 -0.00002 -0.00005 -0.00012 -0.00006 0.00011 0.00013 0.00009 0.00012 0.00026 0.00029 -0.00016 -0.00038 -0.00037 -0.00018 -0.00040 -0.00039 -0.00032 -0.00054 -0.00053 0.00014 0.00006 0.00007 0.00017 0.00009 0.00009 0.00015 0.00007 0.00008 0.00048 0.00053 0.00047 0.00048 0.00053 0.00046 0.00051 0.00057 0.00050 0.00021 0.00003 0.00025 0.00007 0.00014 -0.00004 -0.00018 -0.00018 -0.00028 -0.00016 -0.00016 -0.00025 -0.00010 -0.00010 -0.00019 -0.00010 -0.00010 -0.00013 -0.00011 -0.00011 -0.00014 -0.00010 -0.00011 -0.00014 0.00065 0.00053 0.00057 0.00077 0.00066 0.00070 0.00077 0.00065 0.00069 -0.00023 -0.00026 -0.00011 -0.00014 -0.00027 -0.00030 -0.00011 0.00008 -0.00008 0.00010 -0.00014 0.00004 -0.00248 -0.00276 -0.00236 -0.00265 -0.00233 -0.00262 -0.00004 -0.00039 0.00020 -0.00015 0.00053 0.00014 0.00030 -0.00010 -0.00062 -0.00016 -0.00027 0.00019 -0.00096 -0.00054 -0.00107 -0.00064 -0.00021 -0.00075 3.57183 2.64405 2.85851 2.73990 1.88364 2.81245 2.65937 2.38705 2.35623 2.35814 2.64750 2.66278 2.35826 2.99813 2.98960 2.92922 2.09845 2.97820 2.95412 2.92910 3.03309 2.92369 2.95847 2.94080 2.92208 2.10108 2.95274 2.93039 2.93714 2.09143 2.08815 2.94081 2.08236 2.08450 2.85494 2.08472 2.09159 2.07863 2.08419 2.88831 2.08415 2.09492 2.82776 2.08778 2.08775 2.08772 2.08715 2.07710 2.07382 2.75001 2.61744 2.60820 2.05661 2.05329 2.85464 2.05183 2.08933 2.08044 2.07955 1.94008 1.85673 2.02054 1.85708 2.06713 1.99398 1.77209 1.91186 1.83534 1.85829 1.91553 1.90509 1.99393 1.92939 1.92347 1.79313 1.91844 1.90933 1.95874 1.93615 1.87932 1.86136 1.95341 1.99375 1.84210 1.90306 1.88089 1.88538 1.92042 1.86647 1.92026 1.85999 1.96174 1.93179 1.94177 1.93017 1.92575 1.91555 1.88492 1.86352 1.87035 1.92944 1.95939 1.90766 1.92869 1.86845 1.94655 1.92357 1.89615 1.89469 1.90580 1.89641 2.13395 2.13479 2.01431 1.86908 1.87305 1.88956 1.95545 1.95870 1.91431 2.10116 1.94346 2.23763 1.95216 1.93533 1.91121 1.88368 1.89989 1.87974 1.82197 1.90718 1.84047 2.02404 1.94593 1.91299 2.13920 2.13777 2.00480 1.93994 1.96410 1.91520 1.89333 1.88027 1.86776 1.94812 1.81646 1.84007 1.99462 1.92881 1.92688 2.22863 2.19620 1.85833 1.86643 2.21701 2.19892 1.92412 2.02062 2.33844 2.13896 1.92815 2.21582 1.91875 2.01620 2.34818 1.89940 1.94171 1.91519 1.88627 1.88895 1.93107 -3.13413 -0.03533 0.21721 2.39285 -1.83539 1.03723 3.05071 -1.13347 2.73073 -1.44987 0.61521 0.08222 -3.03666 0.01070 -3.13106 -0.00915 3.12294 -0.78120 -2.89821 1.38906 -3.07428 1.09189 -0.90402 1.21642 -0.90060 -2.89650 2.87884 0.74890 -1.31344 -1.07513 3.07812 1.01577 0.91580 -1.21414 3.00670 -2.91335 1.23628 -0.82154 1.00377 -1.12979 3.09558 -0.97231 -3.10587 1.11950 0.87467 3.04801 -1.16667 2.97702 -1.13282 0.93568 -1.33596 0.83739 2.90589 -1.83605 2.36973 0.28466 2.33857 0.26116 -1.82391 0.28649 -1.79092 2.40720 1.90066 -1.28791 -2.21651 0.87810 -0.16025 2.93436 3.04218 1.02460 -1.09446 -1.12710 3.13851 1.01945 0.90359 -1.11399 3.05013 2.27476 -0.84944 0.15549 -2.96871 -1.88623 1.27275 2.64404 0.59476 -1.56791 -1.52559 2.70831 0.54564 0.55350 -1.49578 2.62474 -1.01348 -3.11926 1.08796 3.04673 0.94095 -1.13502 1.00437 -1.10142 3.10580 -1.14009 0.98752 3.06514 1.05984 -3.09575 -1.01812 3.09935 -1.05624 1.02139 0.05755 -3.02808 2.11111 -0.97452 -2.03406 1.16350 -1.29836 2.92949 0.74348 2.83819 0.78286 -1.40316 0.76068 -1.29465 2.80252 -0.92646 -3.03009 1.18118 1.21553 -0.88809 -2.96001 -3.04233 1.13723 -0.93469 -0.31099 -2.41003 1.66766 1.78041 -0.31863 -2.52412 -2.45089 1.73325 -0.47224 -2.10825 1.01594 0.01435 3.13855 2.07917 -1.07982 -2.14431 0.94137 -0.01085 3.07483 2.02466 -1.17285 -1.06019 2.09055 0.99219 -2.14026 -3.06901 0.08172 -3.13154 0.05177 0.00232 -3.09755 3.12591 -0.01547 -0.00813 3.13367 0.00428 -3.12528 3.10470 -0.02485 1.54829 -0.52811 -2.67094 -1.56934 2.63745 0.49462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.007743 0.001119 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.117704e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 3 3 4 4 5 6 7 8 8 9 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 19 19 21 21 21 22 22 24 24 24 25 25 26 26 27 27 28 29 30 31 31 31 25 20 22 14 50 19 29 18 20 23 28 30 29 11 12 15 32 13 16 20 14 18 19 17 24 33 23 25 21 34 35 22 36 37 18 38 39 40 41 23 42 43 26 44 45 46 47 48 49 27 28 30 51 52 31 53 54 55 56 1.89 1.3992 1.5126 1.45 0.9968 1.4882 1.4073 1.2632 1.2469 1.2479 1.401 1.4091 1.2479 1.5865 1.5821 1.5501 1.1104 1.576 1.5633 1.5501 1.605 1.5472 1.5655 1.5562 1.5463 1.1118 1.5626 1.5506 1.5543 1.1067 1.105 1.5562 1.1019 1.1031 1.5108 1.1032 1.1068 1.1 1.1029 1.5284 1.1029 1.1086 1.4964 1.1048 1.1048 1.1048 1.1045 1.0992 1.0974 1.4552 1.3851 1.3802 1.0883 1.0866 1.5106 1.0858 1.1056 1.1009 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 14 19 28 11 11 11 12 12 15 10 10 10 13 13 16 10 10 10 14 14 18 11 11 11 17 17 24 3 3 3 12 12 23 10 10 10 21 21 34 11 11 11 22 22 36 13 13 13 18 18 38 5 5 12 4 4 4 12 12 40 2 2 6 15 15 15 23 23 42 2 2 2 16 16 26 7 7 14 13 13 13 45 45 46 1 1 1 14 14 48 22 22 27 26 26 30 8 8 26 4 4 9 8 8 27 29 29 29 54 54 55 2 3 4 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 22 50 29 30 12 15 32 15 32 32 13 16 20 16 20 20 14 18 19 18 19 19 17 24 33 24 33 33 12 23 25 23 25 25 21 34 35 34 35 35 22 36 37 36 37 37 18 38 39 38 39 39 12 17 17 12 40 41 40 41 41 6 11 11 23 42 43 42 43 43 16 26 44 26 44 44 14 21 21 45 46 47 46 47 47 14 48 49 48 49 49 27 28 28 30 51 51 26 52 52 9 31 31 27 53 53 54 55 56 55 56 56 111.1569 106.3803 115.775 106.4034 118.4393 114.2464 101.5353 109.5402 105.1528 106.4745 109.7542 109.1586 114.2564 110.5396 110.1956 102.7353 109.9167 109.3928 112.224 110.9382 107.6853 106.6435 111.9219 114.2353 105.5453 109.0369 107.7651 108.025 110.0311 106.938 110.021 106.5695 112.405 110.6832 111.2574 110.5904 110.3373 109.7525 107.9957 106.773 107.1608 110.5462 112.2709 109.2961 110.5074 107.0559 111.5219 110.2102 108.6387 108.5593 109.203 108.659 122.2674 122.3137 115.4111 107.0929 107.309 108.2647 112.0323 112.241 109.677 120.3852 111.3529 128.2081 111.8512 110.885 109.5008 107.9272 108.8588 107.7022 104.3886 109.2701 105.4571 115.9675 111.4901 109.6114 122.568 122.4842 114.8659 111.1483 112.5372 109.7332 108.4768 107.7317 107.0165 111.6148 104.0788 105.4342 114.2818 110.5138 110.3985 127.6828 125.8393 106.4762 106.9369 127.0216 125.9936 110.2424 115.7732 133.9844 122.5552 110.4774 126.9532 109.9372 115.5223 134.5377 108.842 111.2406 109.7273 108.0933 108.2293 110.6265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D178 22 22 20 20 20 50 50 50 29 29 29 19 19 30 30 28 28 12 12 12 15 15 15 32 32 32 11 11 11 15 15 15 32 32 32 11 11 11 12 12 12 32 32 32 10 10 10 16 16 16 20 20 20 10 10 10 13 13 13 20 20 20 10 10 13 13 16 16 10 10 10 18 18 18 19 19 19 10 10 14 14 19 19 10 10 10 14 14 14 18 18 18 11 11 11 24 24 24 33 33 33 11 11 11 17 17 17 33 33 33 3 3 12 12 25 25 3 3 3 12 12 12 23 23 23 10 10 10 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 13 13 38 38 39 39 15 15 42 42 43 43 2 2 16 16 44 44 22 22 28 28 22 22 27 27 26 26 51 51 4 4 4 9 9 2 2 2 2 2 3 3 3 4 4 4 4 4 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 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 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 29 20 20 22 22 22 14 14 14 19 19 19 29 29 28 28 30 30 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 17 17 17 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 18 18 18 23 23 23 23 23 23 26 26 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 31 6 11 16 26 44 12 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-152.9721 -89.88 151.1268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 427.68359999999973 AuxInfo=1/0/N:24,31,15,21,27,30,17,16,28,25,19,13,29,26,22,10,23,18,20,11,12,14,1,9,7,5,6,3,8,4,2/CRV:5.3,6.3,9.3,13.3,14.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:56ClOOOO1O1O1OO1CCCCCCCCC3CC3CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s3s12;s10;s11;s13;s5s12s17;s4s12;s2s6s11;s15;s2s16;s7s14s21;s13;s1s14;s22;s26;s8s26;s4s9;s8s27;s29;s10;s13;s15;s15;s16;s16;s17;s17;s19;s19;s21;s21;s22;s24;s24;s24;s25;s25;s3;s27;s28;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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AuxInfo=1/0/N:24,31,15,21,27,30,17,16,28,25,19,13,29,26,22,10,23,18,20,11,12,14,1,9,7,5,6,3,8,4,2/CRV:5.3,6.3,9.3,13.3,14.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:56ClOOOO1O1O1OO1CCCCCCCCC3CC3CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s3s12;s10;s11;s13;s5s12s17;s4s12;s2s6s11;s15;s2s16;s7s14s21;s13;s1s14;s22;s26;s8s26;s4s9;s8s27;s29;s10;s13;s15;s15;s16;s16;s17;s17;s19;s19;s21;s21;s22;s24;s24;s24;s25;s25;s3;s27;s28;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2184311 0.0862649 0.0753744 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= 334 336 336 338 338 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 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= 28920 NPrTT= 146795 LenC2= 24120 LenP2D= 73747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 8.68D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 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= 334 335 335 336 337 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1912.58919663383 -1912.40326143871 0.185935195122 -1912.99961596831 -0.596354529594 -1913.06207249237 -0.062456524064 -1913.20338546283 -0.141312970459 -1913.21545528466 -0.012069821825 -1913.21697786071 -0.001522576052 -1913.21716130003 -0.000183439326 -1913.21720112775 -0.000039827715 -1913.21792723492 -0.000726107169 -1913.21794002837 -0.000012793451 -1913.21793380890 0.000006219467 -1913.21794150821 -0.000007699306 -1913.21794176673 -0.000000258519 -1913.21794177578 -0.000000009057 -1913.21794177669 -0.000000000911 -1913.21794177691 -0.000000000212 -1913.21794177689 0.000000000018 -1913.21794177689 -0.000000000003 -1913.21794178 19 1.907410853200e+03 -1.167282908868e+04 4.260511460275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 429350 IEndB= 429350 NGot= 939524096 MDV= 939247179 LenX= 939247179 LenY= 939111314 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. 2.99670671e+00 5.55096407e-01 1.94911976e+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 17 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028696935 0.035506425 -0.001707045 0.015381820 -0.021489055 -0.022251235 -0.015012290 0.010803210 -0.018722222 -0.025123990 -0.016686818 0.014681668 -0.036150392 0.010099763 0.027920515 -0.017115992 -0.033042692 -0.011056796 -0.023826141 0.002448720 -0.017533149 0.026330053 0.018171076 0.000786819 0.034505105 -0.008733586 -0.036588863 -0.000360267 -0.002259816 -0.005508324 0.003142331 0.011163092 0.010187015 0.008929068 0.005641915 0.007069942 0.004781554 -0.009333757 -0.001968148 -0.005145034 -0.005611957 0.003900271 0.006940677 -0.005675384 0.002931856 -0.008405907 0.012786164 0.015371486 -0.004772277 0.005765868 0.003626449 0.019799411 -0.013874741 -0.020414226 0.026534748 0.012641707 -0.006407141 -0.011638844 0.010491756 0.014966401 -0.000142358 -0.003910308 -0.001350957 0.023014178 0.027763691 -0.001085339 0.009113077 0.002524963 -0.000196689 0.001424781 0.001066315 -0.001427391 0.032657124 -0.013855803 0.012342747 -0.023054015 0.004274841 -0.010277607 0.007932468 -0.020193143 0.009051970 -0.021326456 0.026671910 -0.010685628 -0.028439953 -0.005463125 0.013548019 0.014224412 -0.031980301 0.009953958 -0.010760651 -0.001381709 0.005124890 -0.000188017 0.004625875 0.006660468 0.000289008 0.007501433 0.002241085 -0.000662474 -0.004636970 -0.004905824 0.009752088 0.000916671 0.000456068 0.002404479 -0.005699909 0.002843090 -0.003655172 0.004608958 -0.001311462 -0.001879087 -0.001421136 0.003956954 0.002916049 -0.005660774 -0.007429974 0.013149582 -0.003893838 -0.003199951 0.002334296 0.003741997 -0.006894389 -0.003143242 0.003342847 -0.003776900 0.003149467 0.007030136 0.005133896 -0.001544583 0.005431552 -0.004679370 -0.001030485 -0.004746180 -0.004763665 0.007915173 0.003081010 -0.000123049 -0.001656037 -0.001081159 0.005251030 0.007213248 0.002599199 -0.000134328 0.000711301 -0.007340576 0.002780158 -0.001180860 -0.012158351 0.015791848 -0.002203782 -0.004378567 -0.001123822 -0.001865265 0.003745805 -0.001928564 0.002783927 -0.003261228 0.000652747 -0.005203558 0.005102036 0.004916740 -0.003695693 0.000621688 0.008417027 0.000550330 -0.002399738 -0.003113061 0.036588863 0.012572702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1913.26271189092 -1913.26272557114 -0.000013680219 -1913.26361301469 -0.000887443548 -1913.26361428783 -0.000001273145 -1913.26360770756 0.000006580269 -1913.26362480272 -0.000017095162 -1913.26362542454 -0.000000621813 -1913.26362543496 -0.000000010425 -1913.26362543622 -0.000000001261 -1913.26362543650 -0.000000000276 -1913.26362543672 -0.000000000217 -1913.26362543660 0.000000000116 -1913.26362544 12 1.905281790816e+03 -1.158977785149e+04 4.220374354718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 429350 IEndB= 429350 NGot= 939524096 MDV= 939247179 LenX= 939247179 LenY= 939111314 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 V V V V V V V V V V V V V V V V V V V V V V V V -100.693166 -18.855301 -18.830868 -18.809132 -18.789098 -18.786325 -18.769374 -18.763253 -18.760837 -10.052904 -10.031111 -10.020100 -10.006058 -10.001818 -9.994249 -9.980376 -9.978714 -9.974105 -9.968729 -9.964948 -9.964758 -9.963081 -9.955209 -9.946236 -9.946223 -9.938761 -9.935565 -9.927032 -9.925406 -9.916752 -9.907415 -9.171749 -6.997712 -6.983884 -6.983477 -1.043710 -1.033227 -1.009471 -0.986290 -0.971931 -0.965153 -0.940463 -0.931877 -0.823580 -0.787079 -0.778548 -0.767714 -0.748615 -0.726521 -0.714557 -0.695167 -0.693321 -0.684051 -0.660696 -0.650261 -0.611680 -0.608406 -0.594581 -0.582619 -0.562430 -0.562166 -0.548845 -0.535133 -0.518753 -0.508068 -0.499940 -0.489268 -0.472608 -0.468459 -0.458292 -0.454053 -0.452002 -0.441138 -0.435621 -0.432489 -0.427704 -0.424333 -0.422593 -0.416879 -0.412959 -0.411827 -0.407822 -0.400560 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0.293505 0.301801 0.307091 0.308647 0.312093 0.315006 0.322992 0.326041 0.337851 0.347894 0.349386 0.353833 0.360418 0.363073 0.367889 0.368952 0.374253 0.380503 0.388041 0.391272 0.397677 0.398947 0.407086 0.410708 0.416336 0.417428 0.427396 0.430645 0.432818 0.440099 0.447150 0.457615 0.462028 0.463887 0.477660 0.479282 0.489552 0.498779 0.504667 0.509229 0.514668 0.518182 0.519542 0.527159 0.542473 0.545597 0.558769 0.565741 0.573116 0.581839 0.585767 0.600016 0.606563 0.608509 0.626575 0.633784 0.644946 0.647209 0.672526 0.673340 0.687468 0.692357 0.704476 0.711026 0.720686 0.723583 0.726844 0.742858 0.748565 0.765923 0.776675 0.791193 0.803807 0.809236 0.816562 0.833874 0.837541 0.843941 0.849075 0.860386 0.870357 0.874506 0.875069 0.887828 0.897029 0.897892 0.912528 0.922261 0.930070 0.942049 0.955075 0.961154 0.972107 0.977356 0.982109 0.988825 1.002403 1.010739 1.022749 1.026207 1.033926 1.040658 1.068657 1.069712 1.076149 1.081151 1.090742 1.105646 1.110438 1.113971 1.130625 1.135799 1.142110 1.157240 1.165596 1.173254 1.178042 1.205028 1.211235 1.220162 1.234858 1.244720 1.260252 1.278539 1.292247 1.302623 1.320217 1.343032 1.365343 1.394989 1.396335 1.434209 1.463466 1.474226 1.485952 1.530892 1.639881 1.649505 1.702964 1.725403 1.737805 1.771756 1.816559 1.839132 5.906708 5.921274 5.939410 8.725785 22.320930 22.372140 22.376201 22.442328 22.452175 22.503574 22.537612 22.549558 22.566791 22.582182 22.600600 22.602020 22.615538 22.629367 22.640391 22.648058 22.655994 22.671580 22.691038 22.701410 22.717696 22.739555 41.442264 41.496759 41.514006 41.520824 41.538578 41.548409 41.574385 41.588309 217.607713 137.017067 29.116338 29.114839 29.115530 29.116265 29.116141 29.116110 29.116442 29.117113 15.955064 15.958089 15.954385 15.958273 15.954800 15.958656 15.955339 15.956456 15.957441 15.956189 15.955996 15.956483 15.957252 15.958624 15.953872 15.954908 15.956443 15.954181 15.955109 15.953626 15.955771 15.954863 21.398523 20.479641 20.497469 20.498153 2.498496 2.467064 2.472425 2.579399 2.590487 2.722640 2.609972 2.804538 1.411991 1.787355 1.848688 1.966336 1.554047 1.583568 1.693910 1.549545 1.891740 1.766848 1.620498 1.645767 1.663701 1.621284 1.477558 1.537250 1.612364 1.505404 1.469156 1.635249 1.696737 1.339270 1.438142 1.556455 1.351097 1.333794 1.149847 1.481904 1.263527 1.409153 1.566888 1.650335 1.700208 1.414714 1.418945 1.604385 1.448038 1.614526 1.432168 1.585971 1.646506 1.371964 1.721836 1.619020 1.408998 1.584015 1.699927 1.486180 1.551175 1.469343 1.446118 1.584455 1.555719 1.599912 1.599492 1.795784 2.037574 1.455626 1.761184 1.736183 1.797195 1.920210 1.643728 1.938006 2.153879 2.163514 1.872066 2.279652 2.359214 2.351138 2.281509 1.371600 2.358411 2.389712 2.404862 2.330352 2.089884 2.125828 2.253764 1.932193 2.267657 2.484387 1.753038 1.450089 1.744716 1.503171 1.476393 1.538572 1.682729 1.630173 1.552332 1.583194 1.522656 1.416232 1.529940 1.550988 1.481659 1.535607 1.493051 1.425219 1.668709 1.415232 1.539969 1.363689 1.488081 1.396070 1.386165 1.431762 1.409892 1.450411 1.344958 1.639610 1.496342 1.434319 1.276370 1.398180 1.570227 1.522081 1.306091 1.509146 1.647733 1.696454 1.818062 1.735592 1.752812 1.558966 1.741315 1.670606 1.633540 1.833259 1.311725 2.162141 1.903954 1.671909 1.797786 1.766332 1.473355 1.447083 1.750083 1.662935 1.799381 1.768927 1.802529 1.651707 1.907879 1.781831 2.059598 1.611640 1.819553 1.877870 1.854157 1.787684 1.941653 1.819652 1.963456 2.172037 1.861554 1.979730 2.144783 2.285755 2.109673 2.124279 2.045066 2.264905 2.038859 2.054584 2.162168 2.223280 2.366131 2.351651 2.113815 2.172830 2.505377 2.469793 2.331260 2.073302 2.056345 2.160229 2.212689 2.150090 2.156779 2.370160 2.214748 2.393037 2.867722 2.102767 2.518426 2.350526 2.238399 2.518495 2.372997 2.045598 2.278958 2.095249 2.276159 2.099166 2.271906 2.497843 2.228143 2.093526 2.415907 2.427536 2.484897 2.502261 2.562425 2.261832 2.298205 2.502848 2.581066 2.462461 2.553000 2.372735 2.552767 2.589206 2.842573 2.498623 2.665116 2.642076 2.623508 2.612903 2.669570 2.531842 2.809461 2.743996 2.680205 2.806364 2.798020 2.886167 2.773021 2.781020 2.863928 2.748157 2.786878 2.898840 2.869352 2.871464 2.832797 2.919328 2.901726 2.928090 2.914847 2.950959 2.935953 2.885230 2.885387 2.997388 2.959201 2.869896 2.944725 2.970184 2.791580 2.910237 2.879097 3.025236 2.932346 2.802170 2.937471 2.812567 2.892657 2.996106 2.772103 2.868129 2.775461 2.873144 2.915352 2.946329 2.907327 2.879053 2.872618 2.778957 3.039469 3.161659 3.053258 2.954333 3.000954 3.264730 3.165795 3.114519 3.304642 3.355827 3.189002 3.355505 5.020641 5.145117 5.098868 5.205366 5.093485 5.183570 5.444146 5.292387 16.518837 16.564851 16.527558 34.794371 57.407445 57.410249 57.411636 57.401541 57.400492 57.413410 57.408496 57.402999 57.406434 57.404623 57.397481 57.397292 57.396039 57.395572 57.389608 57.384818 57.383232 57.396639 57.394552 57.387933 57.402572 57.408229 105.848909 105.847960 105.848817 105.843924 105.841778 105.841582 105.836643 105.841878 561.797667 1.905281790816D+03 PT38350.400S 2017-08-30T23:29:39.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97409 1.01112 1.08690 0.91634 1.79238 1.79315 1.80304 0.22804 0.22798 0.22720 0.79347 0.80334 0.92813 0.70735 0.72903 0.94957 1.13231 0.85928 0.94816 0.89427 1.10916 1.11606 1.22905 0.25454 0.25648 0.38294 1.13227 0.85941 0.94207 0.92282 1.03380 1.28320 1.15367 0.30610 0.40568 0.32898 1.13229 0.85931 0.94724 0.87637 1.08389 1.16641 1.21659 0.22636 0.30820 0.39260 1.13247 0.85917 0.97141 0.86365 1.10779 1.12872 1.15861 0.26794 0.37485 0.30977 1.13247 0.85916 0.97210 0.85707 1.16359 1.06836 1.16842 0.35770 0.23694 0.38840 1.13254 0.85909 0.98277 0.85143 1.19643 1.01465 1.16048 0.27325 0.33276 0.30732 1.13231 0.85935 0.96088 0.84721 1.17136 1.09619 1.19322 0.26734 0.20197 0.41986 1.13249 0.85920 0.97534 0.84438 1.23758 1.10805 1.05246 0.37776 0.37112 0.26910 1.17433 0.81382 0.71262 0.69132 0.83502 0.87840 0.89793 -0.03000 0.09318 0.11361 1.17430 0.81377 0.71550 0.59691 0.86861 0.86266 0.87070 -0.02793 -0.07215 -0.00272 1.17430 0.81362 0.70665 0.67467 0.86530 0.86200 0.87330 -0.02589 -0.03740 -0.05506 1.17431 0.81401 0.72290 0.58434 0.86752 0.89503 0.85976 0.02387 0.10174 0.10226 1.17439 0.81372 0.73236 0.54084 0.77104 0.86176 0.90791 -0.01404 0.02251 0.04633 1.17420 0.81409 0.71834 0.65394 0.90928 0.90046 0.88402 0.16461 0.13981 0.12684 1.17421 0.81403 0.72102 0.67970 0.87804 0.92326 0.90007 0.13069 0.25633 0.15524 1.17417 0.81401 0.72039 0.69087 0.86913 0.90135 0.94982 0.06740 0.16048 0.25770 1.17461 0.81356 0.79037 0.37736 0.84322 0.77968 0.84014 0.04048 0.12812 0.09580 1.17424 0.81398 0.73599 0.69164 0.77099 0.94035 0.93391 0.03487 0.17471 0.16394 1.17453 0.81374 0.80010 0.26510 0.78939 0.87249 0.82079 0.11207 0.08658 0.15388 1.17419 0.81409 0.72374 0.64507 0.87257 0.89510 0.94628 0.08750 0.14067 0.25390 1.17430 0.81391 0.74075 0.61171 0.90392 0.78194 0.91713 0.02345 0.06823 0.10955 1.17457 0.81369 0.78774 0.35784 0.89654 0.73346 0.84697 0.03519 0.14675 0.08842 1.17418 0.81422 0.72174 0.72378 0.90009 0.90210 0.93176 0.18260 0.18581 0.22038 1.17427 0.81398 0.71851 0.84901 0.86667 0.85464 0.94825 0.19889 0.16382 0.24312 1.17426 0.81398 0.75312 0.35770 0.90565 0.90765 0.83568 -0.18745 -0.21065 0.22746 1.17428 0.81409 0.74795 0.53769 0.89877 0.94565 0.82043 0.03089 0.20069 0.24489 1.17430 0.81415 0.75937 0.52452 0.75195 0.97439 0.87464 0.08411 0.19268 0.22676 1.17456 0.81401 0.81160 0.18477 0.89839 0.76624 0.80988 0.05103 0.10772 0.09629 1.17438 0.81416 0.77306 0.44726 0.98697 0.73607 0.85414 0.13326 0.04639 0.22164 1.17412 0.81428 0.72844 0.70465 0.87931 0.94580 0.94685 0.16098 0.21380 0.20871 0.52075 0.26949 0.52008 0.24125 0.51865 0.22662 0.52363 0.24914 0.51645 0.21499 0.51717 0.23446 0.51113 0.23887 0.50867 0.20089 0.51598 0.17070 0.51735 0.21633 0.51107 0.22357 0.51369 0.24123 0.52201 0.24140 0.51265 0.23732 0.51825 0.24820 0.51278 0.25780 0.51887 0.22774 0.51142 0.16104 0.48486 0.15368 0.51158 0.21098 0.51544 0.20333 0.51357 0.21709 0.50623 0.23300 0.50835 0.25270 0.50806 0.24512 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 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H 0.061021 -0.182241 -0.367999 -0.209266 -0.174364 -0.204193 -0.110722 -0.149704 -0.227468 -0.180234 0.200350 0.148491 -0.145760 0.143171 -0.485584 -0.632597 -0.605313 0.116663 -0.434643 0.111341 -0.553101 -0.144892 0.118831 -0.756661 -0.831161 0.422595 -0.415335 -0.376865 0.285511 -0.187330 -0.776924 0.209755 0.238670 0.254734 0.227229 0.268561 0.248364 0.250002 0.290444 0.313323 0.266324 0.265368 0.245086 0.236594 0.250029 0.233550 0.229416 0.253390 0.327541 0.361461 0.277437 0.281226 0.269342 0.260768 0.238951 0.246822 0.00000 -18.78633 -18.76937 -18.76325 -18.76084 -10.05290 -10.03111 -10.02010 -10.00606 -10.00182 -9.99425 -9.98038 -9.97871 -9.97411 -9.96873 -9.96495 -9.96476 -9.96308 -9.95521 -9.94624 -9.94622 -9.93876 -9.93556 -9.92703 -9.92541 -9.91675 -9.90741 -9.17175 -6.99771 -6.98388 -6.98348 -1.04371 -1.03323 -1.00947 -0.98629 -0.97193 -0.96515 -0.94046 -0.93188 -0.82358 -0.78708 -0.77855 -0.76771 -0.74861 -0.72652 -0.71456 -0.69517 -0.69332 -0.68405 -0.66070 -0.65026 -0.61168 -0.60841 -0.59458 -0.58262 -0.56243 -0.56217 -0.54885 -0.53513 -0.51875 -0.50807 -0.49994 -0.48927 -0.47261 -0.46846 -0.45829 -0.45405 -0.45200 -0.44114 -0.43562 -0.43249 -0.42770 -0.42433 -0.42259 -0.41688 -0.41296 -0.41183 -0.40782 -0.40056 -0.39906 -0.39441 -0.39261 -0.38868 -0.38616 -0.38084 -0.37426 -0.36991 -0.36467 -0.36168 -0.35984 -0.35602 -0.35182 -0.35037 -0.34441 -0.34386 -0.34009 -0.33047 -0.32767 -0.32403 -0.32101 -0.31732 -0.30710 -0.30527 -0.28966 -0.28528 -0.27019 -0.26271 -0.26176 -0.25564 -0.24810 -0.23611 -0.23190 -0.23072 -0.22417 -0.20805 -0.09830 -0.08057 -0.08043 -0.06171 -0.04420 -0.04005 -0.02820 0.02011 0.03010 0.03575 0.04224 0.04679 0.05228 0.06227 0.06759 0.07134 0.07491 0.07738 0.08723 0.09057 0.09200 0.09799 0.10137 0.10336 0.10516 0.11204 0.11236 0.11530 0.11724 0.11897 0.12593 0.12875 0.13410 0.13465 0.13960 0.14486 0.14855 0.15102 0.15611 0.15702 0.16557 0.16773 0.17662 0.17883 0.18231 0.18729 0.18851 0.19201 0.19595 0.20037 0.20460 0.21351 0.21758 0.22285 0.22867 0.23389 0.23989 0.24090 0.24664 0.25080 0.25285 0.25574 0.25936 0.26778 0.27006 0.27064 0.27567 0.27839 0.28364 0.29089 0.29351 0.30180 0.30709 0.30865 0.31209 0.31501 0.32299 0.32604 0.33785 0.34789 0.34939 0.35383 0.36042 0.36307 0.36789 0.36895 0.37425 0.38050 0.38804 0.39127 0.39768 0.39895 0.40709 0.41071 0.41634 0.41743 0.42740 0.43065 0.43282 0.44010 0.44715 0.45762 0.46203 0.46389 0.47766 0.47928 0.48955 0.49878 0.50467 0.50923 0.51467 0.51818 0.51954 0.52716 0.54247 0.54560 0.55877 0.56574 0.57312 0.58184 0.58577 0.60002 0.60656 0.60851 0.62658 0.63378 0.64495 0.64721 0.67253 0.67334 0.68747 0.69236 0.70448 0.71103 0.72069 0.72358 0.72684 0.74286 0.74857 0.76592 0.77667 0.79119 0.80381 0.80924 0.81656 0.83387 0.83754 0.84394 0.84908 0.86039 0.87036 0.87451 0.87507 0.88783 0.89703 0.89789 0.91253 0.92226 0.93007 0.94205 0.95508 0.96115 0.97211 0.97736 0.98211 0.98883 1.00240 1.01074 1.02275 1.02621 1.03393 1.04066 1.06866 1.06971 1.07615 1.08115 1.09074 1.10565 1.11044 1.11397 1.13063 1.13580 1.14211 1.15724 1.16560 1.17325 1.17804 1.20503 1.21124 1.22016 1.23486 1.24472 1.26025 1.27854 1.29225 1.30262 1.32022 1.34303 1.36534 1.39499 1.39633 1.43421 1.46347 1.47423 1.48595 1.53089 1.63988 1.64951 1.70296 1.72540 1.73781 1.77176 1.81656 1.83913 5.90671 5.92127 5.93941 8.72578 22.32093 22.37214 22.37620 22.44233 22.45218 22.50357 22.53761 22.54956 22.56679 22.58218 22.60060 22.60202 22.61554 22.62937 22.64039 22.64806 22.65599 22.67158 22.69104 22.70141 22.71770 22.73955 41.44226 41.49676 41.51401 41.52082 41.53858 41.54841 41.57438 41.58831 217.60771 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22402 0.97435 1.01144 1.08654 0.92368 1.79870 1.78626 1.80220 0.22797 0.22901 0.22762 0.86824 0.70912 0.91309 0.88147 0.65627 0.96408 1.13248 0.85913 0.95834 0.91330 1.08228 1.09632 1.21315 0.26278 0.29035 0.39499 1.13234 0.85936 0.94543 0.93605 1.04153 1.23205 1.16816 0.31871 0.41235 0.35291 1.13241 0.85927 0.94978 0.90100 1.10116 1.13591 1.17805 0.29365 0.34441 0.38569 1.13252 0.85914 0.97259 0.87874 1.07320 1.15735 1.14243 0.28769 0.39163 0.31563 1.13252 0.85912 0.97460 0.86912 1.16540 1.05283 1.16069 0.36733 0.25401 0.39097 1.13257 0.85906 0.98466 0.86009 1.18429 1.02239 1.14975 0.28698 0.34346 0.29914 1.13242 0.85927 0.96301 0.87781 1.16285 1.11568 1.13581 0.29733 0.30629 0.34289 1.13255 0.85915 0.97863 0.85824 1.19306 1.12207 1.05823 0.41319 0.39662 0.22188 1.17436 0.81384 0.71280 0.68756 0.83042 0.87114 0.89510 -0.01722 0.11342 0.11855 1.17436 0.81379 0.71552 0.60426 0.86317 0.85341 0.85881 -0.03543 -0.07265 -0.00117 1.17437 0.81366 0.70940 0.65299 0.85379 0.85419 0.86778 -0.03199 0.00452 -0.04561 1.17437 0.81402 0.72185 0.60364 0.85410 0.88630 0.85759 0.03338 0.09482 0.10403 1.17448 0.81373 0.73258 0.54489 0.75674 0.85243 0.89581 -0.03063 0.01325 0.09081 1.17425 0.81410 0.71752 0.67710 0.89930 0.88731 0.88149 0.15904 0.12007 0.12532 1.17426 0.81407 0.71940 0.69990 0.86800 0.91920 0.88911 0.12212 0.25195 0.15497 1.17421 0.81403 0.71978 0.70827 0.85312 0.89267 0.95706 0.06461 0.14206 0.25054 1.17469 0.81354 0.79340 0.37881 0.81004 0.79143 0.82616 0.05835 0.10137 0.09940 1.17436 0.81396 0.73317 0.74417 0.86313 0.83588 0.89533 0.12583 0.11461 0.12330 1.17464 0.81374 0.79958 0.31251 0.77640 0.84886 0.80806 0.09797 0.08730 0.15453 1.17424 0.81411 0.72226 0.66855 0.85621 0.88492 0.94644 0.08335 0.13352 0.24004 1.17444 0.81387 0.74063 0.66002 0.88828 0.76208 0.89903 0.02728 0.08304 0.13809 1.17466 0.81371 0.78951 0.37571 0.88194 0.71538 0.84372 0.04017 0.17116 0.08968 1.17422 0.81424 0.72047 0.73336 0.89042 0.89549 0.93074 0.17621 0.18024 0.22511 1.17444 0.81397 0.72337 0.85370 0.90931 0.75273 0.92966 0.24516 0.11534 0.21199 1.17430 0.81405 0.75279 0.37324 0.90268 0.87006 0.85455 -0.20779 -0.04557 0.03928 1.17432 0.81410 0.74938 0.54035 0.89931 0.88433 0.85540 0.03794 0.20407 0.23625 1.17441 0.81412 0.76340 0.55750 0.75218 0.91746 0.88578 0.08007 0.20458 0.20589 1.17469 0.81402 0.81533 0.21344 0.80179 0.77695 0.84211 0.08375 0.10785 0.05193 1.17447 0.81416 0.77391 0.47125 0.97328 0.76927 0.79777 0.11676 0.12230 0.15751 1.17416 0.81433 0.72734 0.71732 0.89953 0.91383 0.93457 0.18280 0.19486 0.20223 0.51644 0.28661 0.51535 0.25418 0.51362 0.23525 0.51814 0.25949 0.51449 0.22329 0.51387 0.23513 0.50839 0.24912 0.50136 0.19783 0.51011 0.19131 0.50830 0.19528 0.50811 0.23640 0.50787 0.25040 0.51716 0.25307 0.50833 0.24179 0.51410 0.27128 0.50922 0.25965 0.51493 0.23662 0.50561 0.17429 0.47377 0.16180 0.51021 0.22709 0.51101 0.20818 0.50952 0.22210 0.50091 0.24075 0.50528 0.24943 0.50460 0.24797 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 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.027902 -0.203136 -0.398902 -0.281304 -0.210928 -0.226575 -0.122385 -0.193367 -0.233620 -0.199981 0.225924 0.146901 -0.144096 0.155900 -0.455517 -0.612987 -0.576344 0.152810 -0.423744 0.126401 -0.523653 -0.186766 0.104363 -0.740482 -0.729660 0.472414 -0.395458 -0.355385 0.318127 -0.170675 -0.760964 0.196947 0.230475 0.251131 0.222365 0.262219 0.250997 0.242494 0.300807 0.298583 0.296417 0.255493 0.241726 0.229770 0.249877 0.214618 0.231136 0.248453 0.320098 0.364427 0.262696 0.280807 0.268389 0.258343 0.245296 0.247430 0.00000 3.19192154e+00 -1.33618058e-02 2.17730095e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.1131 -0.0340 5.5341 9.8209 -206.1818 -193.6645 -199.8181 21.7614 -3.6846 -13.1710 -6.2937 6.2237 0.0700 21.7614 -3.6846 -13.1710 164.0447 -137.1348 -3.1640 57.0830 -163.7681 75.3316 87.4656 -12.2150 4.3233 -30.5271 -12685.6155 -4179.7500 -2144.1135 483.6041 137.1808 599.2735 -151.1434 -35.2756 -125.0619 -2812.2711 -2671.8359 -1069.9674 -138.7119 -0.3777 92.0724 0 -1913.2636254 4.909E-9 1.901E-5 -4.6792143,4.6271519,0.0520624,16.1790502,-2.7394386,-9.7923183 C01 [X(C22H25Cl1O8)] 3.1919215 -0.0133618 2.1773009 @ -0.000016002 0.000006762 0.000026162 -0.000021551 0.000011160 -0.000031716 0.000009826 -0.000017951 0.000015273 -0.000049122 -0.000023283 0.000017581 0.000006013 -0.000010350 -0.000002345 -0.000000326 -0.000000078 -0.000002346 -0.000018255 -0.000001442 0.000010767 -0.000009325 -0.000011530 -0.000044615 0.000001559 0.000016215 0.000008290 -0.000025886 -0.000011693 0.000004339 0.000030612 -0.000022535 0.000002212 0.000055455 -0.000011170 0.000004314 -0.000018361 -0.000003151 0.000006162 -0.000024102 -0.000008173 -0.000000714 -0.000017290 0.000023540 0.000000248 -0.000004234 -0.000008032 0.000000723 0.000026728 0.000000056 -0.000008211 -0.000013054 -0.000004187 0.000011761 0.000031817 -0.000008257 -0.000040383 -0.000007907 0.000021289 -0.000005949 0.000009602 -0.000018729 0.000015051 0.000010165 0.000021370 0.000005806 0.000001314 -0.000010296 0.000004465 0.000013994 -0.000002402 -0.000012384 -0.000000459 -0.000010285 0.000014442 -0.000007446 0.000008243 -0.000027020 0.000017329 0.000019073 0.000001947 -0.000011629 0.000051131 0.000023383 0.000021196 -0.000043406 -0.000039145 -0.000000326 0.000011155 0.000019057 0.000085702 -0.000108236 -0.000013347 0.000005390 0.000002492 0.000003291 0.000006025 -0.000005912 -0.000002519 -0.000003636 0.000004225 0.000001267 -0.000006817 0.000003258 0.000002944 0.000000244 0.000010525 -0.000001550 -0.000008771 0.000003234 0.000000942 0.000006636 -0.000010902 -0.000004285 0.000002009 -0.000002472 -0.000007029 -0.000008252 0.000000157 -0.000010491 -0.000007011 0.000020563 0.000023792 -0.000011313 0.000008094 0.000013837 -0.000015825 0.000005498 0.000014243 0.000001315 0.000015417 0.000000078 0.000006377 -0.000000974 -0.000008978 0.000003195 0.000003143 -0.000003080 0.000011434 -0.000007018 -0.000010994 -0.000010108 -0.000009143 0.000014887 -0.000001362 -0.000008753 0.000011423 -0.000002590 -0.000006341 0.000003043 0.000008416 0.000008463 -0.000010798 -0.000009859 0.000022203 -0.000000575 0.000004250 0.000019359 -0.000009383 -0.000014428 0.000013808 0.000014602 -0.000025767 0.000033571 0.000013811 -0.000005586 0.000022695 -0.000012287 427.68359999999973 AuxInfo=1/0/N:24,31,15,21,27,30,17,16,28,25,19,13,29,26,22,10,23,18,20,11,12,14,1,9,7,5,6,3,8,4,2/CRV:5.3,6.3,9.3,13.3,14.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:56ClOOOO1O1O1OO1CCCCCCCCC3CC3CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s3s12;s10;s11;s13;s5s12s17;s4s12;s2s6s11;s15;s2s16;s7s14s21;s13;s1s14;s22;s26;s8s26;s4s9;s8s27;s29;s10;s13;s15;s15;s16;s16;s17;s17;s19;s19;s21;s21;s22;s24;s24;s24;s25;s25;s3;s27;s28;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000158055 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C22H25ClO8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 427.68359999999973 0 1 AuxInfo=1/0/N:24,31,15,21,27,30,17,16,28,25,19,13,29,26,22,10,23,18,20,11,12,14,1,9,7,5,6,3,8,4,2/CRV:5.3,6.3,9.3,13.3,14.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:56ClOOOO1O1O1OO1CCCCCCCCC3CC3CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s3s12;s10;s11;s13;s5s12s17;s4s12;s2s6s11;s15;s2s16;s7s14s21;s13;s1s14;s22;s26;s8s26;s4s9;s8s27;s29;s10;s13;s15;s15;s16;s16;s17;s17;s19;s19;s21;s21;s22;s24;s24;s24;s25;s25;s3;s27;s28;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2114.inp" -scrdir="/scratch/" chk=000158055-Freq.chk nprocshared=12 mem=21GB #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 000158055 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 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000564 0.000098 0.084994 0.023064 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.659943e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3550.8581268007 368 856 368 119 119 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 C22H25ClO8 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 0 427.68359999999973 AuxInfo=1/0/N:24,31,15,21,27,30,17,16,28,25,19,13,29,26,22,10,23,18,20,11,12,14,1,9,7,5,6,3,8,4,2/CRV:5.3,6.3,9.3,13.3,14.3,17.3,18.3,19.3,24.1,25.1,26.1,27.1/rA:56ClOOOO1O1O1OO1CCCCCCCCC3CC3CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s10;s11;s3s12;s10;s11;s13;s5s12s17;s4s12;s2s6s11;s15;s2s16;s7s14s21;s13;s1s14;s22;s26;s8s26;s4s9;s8s27;s29;s10;s13;s15;s15;s16;s16;s17;s17;s19;s19;s21;s21;s22;s24;s24;s24;s25;s25;s3;s27;s28;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2184311 0.0862649 0.0753744 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= 28920 NPrTT= 146795 LenC2= 24120 LenP2D= 73747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 368 RedAO= T EigKep= 8.68D-04 NBF= 368 NBsUse= 368 1.00D-06 EigRej= -1.00D+00 NBFU= 368 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= 334 335 336 337 338 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -1912.65891604636 -1912.29523965773 0.363676388637 -1913.00816351956 -0.712923861830 -1913.07673840170 -0.068574882145 -1913.23197134827 -0.155232946573 -1913.25986603260 -0.027894684330 -1913.26286270560 -0.002996672999 -1913.26313265587 -0.000269950263 -1913.26321277080 -0.000080114933 -1913.26321962581 -0.000006855009 -1913.26362326644 -0.000403640634 -1913.26362364248 -0.000000376035 -1913.26362255997 0.000001082510 -1913.26362546792 -0.000002907955 -1913.26362557749 -0.000000109564 -1913.26362558202 -0.000000004534 -1913.26362558311 -0.000000001086 -1913.26362558318 -0.000000000074 -1913.26362558330 -0.000000000122 -1913.26362558 19 1.905281757051e+03 -1.158977782062e+04 4.220374311189e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2330521042. IVT= 432166 IEndB= 432166 NGot= 2818572288 MDV= 513172767 LenX= 513172767 LenY= 513036902 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= 67896 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= 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= 2818571356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2330105504. 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= 67896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 3.83D+02 6.24D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 1.52D+02 2.84D+00. 168 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 4.34D-01 6.96D-02. 168 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 6.05D-04 2.28D-03. 130 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 1.42D-07 3.12D-05. 12 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 1.07D-11 2.27D-07. 3 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.73D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 817 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.658 9.180 242.073 3.916 -17.807 218.341 506.549 26.907 423.971 3.621 -29.666 431.238 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11240.600S 2017-08-30T23:45:19.000+02:00 -100.69318 -18.85530 -18.83086 -18.80914 -18.78908 -18.78633 -18.76938 -18.76325 -18.76084 -10.05292 -10.03111 -10.02008 -10.00606 -10.00182 -9.99424 -9.98038 -9.97871 -9.97412 -9.96873 -9.96493 -9.96475 -9.96309 -9.95522 -9.94624 -9.94623 -9.93876 -9.93556 -9.92703 -9.92541 -9.91676 -9.90741 -9.17176 -6.99773 -6.98390 -6.98349 -1.04371 -1.03323 -1.00947 -0.98628 -0.97193 -0.96516 -0.94046 -0.93188 -0.82358 -0.78708 -0.77855 -0.76772 -0.74861 -0.72652 -0.71456 -0.69517 -0.69332 -0.68405 -0.66070 -0.65026 -0.61168 -0.60841 -0.59458 -0.58262 -0.56243 -0.56217 -0.54885 -0.53513 -0.51875 -0.50807 -0.49994 -0.48927 -0.47261 -0.46846 -0.45829 -0.45405 -0.45200 -0.44114 -0.43562 -0.43249 -0.42770 -0.42433 -0.42259 -0.41688 -0.41296 -0.41183 -0.40782 -0.40056 -0.39906 -0.39441 -0.39261 -0.38868 -0.38616 -0.38084 -0.37426 -0.36991 -0.36467 -0.36168 -0.35984 -0.35602 -0.35182 -0.35037 -0.34440 -0.34386 -0.34009 -0.33047 -0.32766 -0.32403 -0.32101 -0.31732 -0.30710 -0.30527 -0.28966 -0.28527 -0.27019 -0.26271 -0.26177 -0.25565 -0.24810 -0.23611 -0.23190 -0.23072 -0.22416 -0.20804 -0.09829 -0.08056 -0.08044 -0.06171 -0.04420 -0.04004 -0.02821 0.02011 0.03010 0.03575 0.04225 0.04679 0.05228 0.06226 0.06760 0.07134 0.07491 0.07738 0.08724 0.09058 0.09200 0.09799 0.10137 0.10336 0.10517 0.11204 0.11236 0.11530 0.11724 0.11897 0.12592 0.12875 0.13410 0.13464 0.13960 0.14486 0.14855 0.15103 0.15611 0.15702 0.16557 0.16773 0.17663 0.17884 0.18232 0.18729 0.18851 0.19201 0.19596 0.20038 0.20460 0.21353 0.21759 0.22286 0.22867 0.23389 0.23989 0.24090 0.24663 0.25081 0.25284 0.25575 0.25937 0.26780 0.27006 0.27066 0.27567 0.27840 0.28364 0.29091 0.29352 0.30181 0.30709 0.30865 0.31209 0.31500 0.32299 0.32604 0.33784 0.34789 0.34938 0.35384 0.36043 0.36308 0.36789 0.36896 0.37424 0.38050 0.38802 0.39126 0.39767 0.39894 0.40708 0.41072 0.41634 0.41743 0.42740 0.43063 0.43281 0.44010 0.44714 0.45762 0.46202 0.46387 0.47768 0.47929 0.48954 0.49876 0.50468 0.50925 0.51466 0.51820 0.51956 0.52717 0.54249 0.54559 0.55875 0.56571 0.57312 0.58183 0.58576 0.60000 0.60656 0.60852 0.62655 0.63377 0.64492 0.64721 0.67252 0.67333 0.68747 0.69235 0.70448 0.71103 0.72069 0.72359 0.72684 0.74286 0.74856 0.76592 0.77667 0.79119 0.80380 0.80924 0.81657 0.83387 0.83753 0.84393 0.84907 0.86039 0.87035 0.87450 0.87506 0.88783 0.89702 0.89790 0.91253 0.92224 0.93008 0.94207 0.95508 0.96114 0.97210 0.97734 0.98211 0.98883 1.00241 1.01074 1.02276 1.02622 1.03393 1.04066 1.06867 1.06973 1.07615 1.08116 1.09074 1.10565 1.11045 1.11396 1.13062 1.13580 1.14212 1.15725 1.16560 1.17325 1.17804 1.20504 1.21124 1.22017 1.23487 1.24471 1.26025 1.27855 1.29225 1.30262 1.32021 1.34304 1.36535 1.39500 1.39633 1.43422 1.46348 1.47424 1.48595 1.53092 1.63987 1.64950 1.70297 1.72540 1.73781 1.77176 1.81657 1.83914 5.90669 5.92125 5.93939 8.72577 22.32093 22.37214 22.37620 22.44233 22.45217 22.50357 22.53761 22.54956 22.56679 22.58218 22.60060 22.60202 22.61554 22.62937 22.64039 22.64806 22.65599 22.67158 22.69104 22.70141 22.71769 22.73957 41.44226 41.49676 41.51401 41.52083 41.53859 41.54841 41.57438 41.58832 217.60770 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 O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.027871 -0.203158 -0.398858 -0.281380 -0.211059 -0.226526 -0.122372 -0.193358 -0.233642 -0.200525 0.225435 0.147809 -0.144125 0.155627 -0.455296 -0.612955 -0.576471 0.152920 -0.423943 0.126418 -0.523750 -0.186561 0.104545 -0.740357 -0.729750 0.472148 -0.395298 -0.355377 0.318220 -0.170670 -0.760928 0.196968 0.230556 0.251090 0.222356 0.262279 0.250995 0.242495 0.300872 0.298629 0.296399 0.255507 0.241728 0.229786 0.249869 0.214616 0.231139 0.248446 0.320072 0.364411 0.262665 0.280814 0.268387 0.258323 0.245292 0.247418 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 30 31 Cl O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C -0.027871 -0.203158 -0.034447 -0.281380 -0.211059 -0.226526 -0.122372 -0.193358 -0.233642 -0.003558 0.225435 0.147809 0.086430 0.155627 0.018151 -0.099680 -0.033105 0.152920 0.171085 0.126418 -0.026516 0.043225 0.104545 -0.044734 -0.161232 0.472148 -0.132634 -0.074564 0.318220 0.097717 -0.009895 0.00000 3.16049452e+00 3.29694157e-01 2.19835892e+00 3.23657879e+02 9.17982384e+00 2.42073370e+02 3.91599030e+00 -1.78074702e+01 2.18340800e+02 -7.1617 0.0010 0.0015 0.0016 2.0954 7.1866 14.5275 23.9358 34.4245 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 13.9378 23.8933 34.3942 35.5753 46.5193 49.0253 53.7851 65.6732 71.3049 86.5167 98.3271 104.5801 123.5068 130.2456 132.2013 152.3996 174.1617 180.0051 184.1267 199.2079 205.6725 210.9199 229.2525 231.6168 258.9795 276.3143 292.6023 304.4104 316.4580 324.9808 333.7316 341.2906 376.0898 381.1936 416.2434 422.1002 439.0646 453.6258 476.5965 493.1893 519.3825 535.1530 544.5140 549.0453 559.4106 582.0528 589.1269 607.2375 611.5101 628.0743 647.7352 649.9103 678.0664 687.6062 702.9384 707.0521 728.6798 732.1888 755.5364 787.9239 803.6196 826.8393 838.3252 849.8636 856.1516 863.2012 867.6944 876.2065 906.2181 911.4878 936.4030 942.4520 953.1520 957.3986 970.4972 985.2955 987.0331 999.3370 1002.1608 1007.4017 1017.5384 1022.2109 1043.2832 1045.5259 1057.3815 1064.5986 1077.5190 1081.5668 1085.0449 1104.2369 1115.0165 1126.4279 1134.1699 1142.2818 1159.7041 1163.4905 1179.9208 1187.4025 1190.2041 1202.0893 1219.8465 1233.1369 1240.3634 1258.2175 1259.8688 1272.8516 1275.8010 1278.9980 1285.4285 1294.8149 1310.7813 1317.2912 1328.5758 1340.0384 1349.0931 1351.3231 1367.2946 1375.4248 1384.5469 1400.6114 1402.2575 1443.2815 1443.6241 1454.2417 1456.5209 1460.8818 1467.3051 1472.7326 1481.6698 1483.0735 1484.9669 1498.2956 1585.6266 1609.7240 1657.8940 1661.9387 1663.0944 2953.2374 2961.4917 2987.2490 2988.2389 2999.4420 3001.1427 3005.9263 3025.8192 3029.5818 3034.6434 3056.6109 3065.7004 3078.1033 3082.2376 3082.4535 3086.9181 3088.9664 3100.2077 3110.5006 3139.8761 3154.3142 3225.0340 3252.4337 3273.4815 3477.4750 5.7351 4.7162 8.2866 5.0055 4.7226 5.9362 7.1674 1.0755 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