Gaussian 09 GINC-KIMIK2026 CBGUSER 000124137 EM64L-G09RevD.01 27-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 423.1190999999997 0 1 AuxInfo=1/0/N:26,22,28,19,23,25,21,24,20,27,18,29,17,11,13,12,15,14,16,2,1,10,9,4,6,5,7,8,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,28.1/rA:49ClClOOOOOO1NNCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s5s11;s6s11;s3s9s12;s3s13;s7s8s15;s9;s1s17;s17;;s18s20;s19s20;s20;s23;s24;s24;s2s25;s26;s10s27s28;s11;s12;s13;s14;s15;s9;s4;s5;s6;s19;s21;s22;s23;s23;s7;s25;s26;s28;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2286.inp" -scrdir="/scratch/" chk=000124137.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 000124137 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 35 35 16 16 16 16 16 16 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 17 17 18 19 19 20 20 20 21 22 23 23 23 24 24 25 25 26 26 27 28 28 18 27 14 15 11 36 12 37 13 38 16 44 16 14 17 35 29 48 49 12 13 30 14 31 15 32 33 16 34 18 19 21 22 39 21 22 23 40 41 24 42 43 25 26 27 45 28 46 29 29 47 1.7275 1.7276 1.4265 1.4236 1.429 0.9719 1.427 0.9724 1.4271 0.9719 1.3553 0.981 1.2221 1.4469 1.3838 1.0141 1.4131 1.0114 1.0111 1.5292 1.528 1.0976 1.5307 1.097 1.5249 1.0977 1.0978 1.4943 1.0969 1.4104 1.4092 1.3948 1.3948 1.0858 1.3948 1.3949 1.4913 1.0877 1.0869 1.5155 1.099 1.0991 1.383 1.3829 1.3948 1.087 1.3948 1.086 1.3949 1.3951 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 11 12 13 16 14 14 17 29 29 48 4 4 4 12 12 13 5 5 5 11 11 14 6 6 6 11 11 15 3 3 3 9 9 12 3 3 3 13 13 16 7 7 8 9 9 18 1 1 17 17 17 22 21 21 22 18 18 20 19 19 20 20 20 20 24 24 42 23 23 25 24 24 27 24 24 28 2 2 25 26 26 29 10 10 27 3 4 5 6 7 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 36 37 38 44 17 35 35 48 49 49 12 13 30 13 30 30 11 14 31 14 31 31 11 15 32 15 32 32 9 12 33 12 33 33 13 16 34 16 34 34 8 15 15 18 19 19 17 21 21 22 39 39 22 23 23 20 40 40 20 41 41 24 42 43 42 43 43 25 26 26 27 45 45 28 46 46 25 29 29 29 47 47 27 28 28 112.6493 107.7305 108.1238 107.7278 111.9434 123.5945 118.8172 117.4139 119.7193 120.2075 120.0728 109.1998 108.3747 106.3507 111.6226 110.403 110.7172 107.8808 109.8464 107.3524 110.9904 109.5467 111.1024 108.003 109.7132 107.5554 110.6416 110.1303 110.7064 109.1576 110.3184 110.1741 109.2375 110.3876 107.5488 111.2578 102.82 109.8065 111.1776 112.9996 108.2663 124.2695 110.6811 125.0493 122.336 119.724 117.94 120.473 118.5161 121.0109 121.0392 122.4683 116.4863 119.9926 120.0376 119.9698 120.0088 120.1287 119.8625 120.0084 119.2502 120.7413 113.9357 109.9132 109.9306 109.3894 109.4134 103.7677 119.1619 119.1055 121.7326 119.1334 120.5055 120.3611 119.1407 121.4105 119.4488 118.5086 121.4887 120.0027 119.9942 119.2138 120.792 121.3311 118.6726 119.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 14 14 14 36 36 36 37 37 37 38 38 38 44 44 17 17 17 35 35 35 14 14 35 35 48 48 49 49 4 4 4 13 13 13 30 30 30 4 4 4 12 12 12 30 30 30 5 5 5 11 11 11 31 31 31 6 6 6 11 11 11 32 32 32 3 3 13 13 34 34 9 9 19 19 9 9 18 18 1 1 17 17 17 17 39 39 22 22 23 23 21 21 23 23 21 21 21 22 22 22 20 20 42 42 43 43 23 23 26 26 23 23 25 25 24 24 45 45 24 24 46 46 2 2 25 25 26 26 47 47 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 14 15 15 15 11 11 11 12 12 12 13 13 13 16 16 14 14 14 14 14 14 17 17 17 17 29 29 29 29 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 9 12 33 13 16 34 12 13 30 11 14 31 11 15 32 8 15 3 12 33 3 12 33 18 19 18 19 27 28 27 28 5 14 31 5 14 31 5 14 31 6 15 32 6 15 32 6 15 32 3 9 33 3 9 33 3 9 33 3 16 34 3 16 34 3 16 34 7 8 7 8 7 8 1 21 1 21 22 39 22 39 20 40 20 40 20 41 20 41 18 40 18 40 19 41 19 41 24 42 43 24 42 43 25 26 25 26 25 26 27 45 27 45 28 46 28 46 2 29 2 29 29 47 29 47 10 28 10 28 10 27 10 27 178.1266 -61.8349 56.758 62.0178 -178.8993 -63.8363 -171.7016 66.507 -52.566 63.5494 -57.5554 -178.4729 67.8479 -171.4757 -50.9918 0.0086 179.8947 -78.7288 160.5694 42.51 96.3418 -24.36 -142.4194 179.9942 0.0293 4.8594 -175.1056 -0.1357 179.9081 -179.9098 0.1341 70.6526 -168.9585 -45.9047 -169.5393 -49.1504 73.9034 -45.9357 74.4532 -162.493 -70.9859 168.9196 46.2021 168.7208 48.6263 -74.0913 45.2952 -74.7993 162.4831 173.842 -66.1676 53.6565 54.6257 174.6161 -65.5598 -67.5272 52.4632 172.2873 -173.2735 72.7693 -49.2099 -54.2081 -168.1653 69.8555 68.1734 -45.7838 -167.763 177.1139 -3.0011 -63.7473 116.1377 60.9426 -119.1724 0.033 -179.9678 179.9986 -0.0023 179.9588 0.8907 -0.0077 -179.0758 -179.9903 0.0432 0.0105 -179.956 0.0093 -179.8395 179.1309 -0.7179 -0.0089 179.9577 179.988 -0.0453 -0.0009 179.8456 -179.9979 -0.1513 -89.9948 146.8355 33.2198 90.0021 -33.1676 -146.7832 89.9885 -89.9988 -146.5572 33.4555 -33.507 146.5057 179.9905 0.0518 -0.0225 -179.9612 -179.9927 -0.0461 0.0204 179.9669 -179.9803 0.015 -0.0415 179.9538 -0.0107 179.98 -179.9583 0.0324 0.0337 179.9892 -179.9615 -0.0059 179.9604 0.0037 -0.0301 -179.9868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 294 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 124918 LenC2= 18385 LenP2D= 54943. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 3.68D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00287 0.00451 0.00505 0.00513 0.00802 0.00880 0.01041 0.01196 0.01277 0.01516 0.01520 0.01582 0.01626 0.01694 0.01781 0.01952 0.01996 0.02007 0.02071 0.02078 0.02136 0.02142 0.02154 0.02156 0.02157 0.02158 0.02178 0.02205 0.02237 0.02246 0.02270 0.02291 0.02977 0.03397 0.04561 0.04622 0.04816 0.04903 0.05047 0.05175 0.05542 0.05672 0.05890 0.06166 0.06436 0.06686 0.07213 0.07290 0.08413 0.08651 0.10430 0.10745 0.11758 0.13610 0.13958 0.15179 0.15774 0.15832 0.15883 0.15986 0.15992 0.15997 0.15999 0.16003 0.16039 0.16244 0.16647 0.16843 0.17383 0.18522 0.19095 0.19952 0.20297 0.21249 0.22064 0.22486 0.22496 0.22735 0.23302 0.23503 0.23808 0.24455 0.24741 0.24922 0.25001 0.25048 0.25829 0.26588 0.27361 0.27654 0.28789 0.29124 0.29960 0.31219 0.31878 0.32716 0.33640 0.33736 0.33777 0.33833 0.33900 0.33972 0.34102 0.34241 0.35079 0.35147 0.35163 0.35167 0.35218 0.35319 0.35728 0.38179 0.39160 0.39559 0.41478 0.42009 0.42225 0.42355 0.43236 0.43521 0.43540 0.44575 0.45274 0.45510 0.45638 0.45745 0.45786 0.46277 0.46379 0.46531 0.47183 0.48301 0.48466 0.50649 0.51234 0.52050 0.52755 0.53090 0.54372 0.93228 RFO step: Lambda=-6.84340792D-08. 1 2 3 0.00218023 0.00000156 0.00000000 0.00000073 0.00000008 0.00000008 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 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 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 3.47517 3.47709 2.88149 2.77631 2.76818 1.87386 2.76011 1.87688 2.76671 1.87959 2.61095 1.88317 2.37584 2.67919 2.64892 1.93209 2.62553 1.92173 1.91787 2.90300 2.89685 2.10246 2.91245 2.10154 2.92667 2.09675 2.10717 2.87858 2.10967 2.68769 2.68882 2.64553 2.66340 2.06660 2.68197 2.67574 2.88732 2.06826 2.07268 2.88589 2.09558 2.09533 2.67720 2.68296 2.65197 2.06999 2.65631 2.07145 2.68619 2.69838 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2.67917 2.64901 1.93211 2.62553 1.92173 1.91788 2.90282 2.89694 2.10247 2.91245 2.10158 2.92662 2.09674 2.10713 2.87864 2.10959 2.68767 2.68881 2.64557 2.66337 2.06662 2.68194 2.67575 2.88739 2.06826 2.07268 2.88582 2.09557 2.09533 2.67717 2.68299 2.65200 2.07000 2.65628 2.07146 2.68620 2.69838 2.07258 1.91661 1.87884 1.86803 1.86900 1.91906 2.15583 2.05656 2.04784 2.09411 2.10602 2.08292 1.84604 1.95020 1.91667 1.94374 1.91218 1.89464 1.93834 1.88836 1.93168 1.92355 1.88533 1.89638 1.85269 1.97169 1.93827 1.88704 1.91909 1.89398 1.90631 1.86923 1.84992 1.94632 1.95162 1.93579 1.90668 1.90069 1.93297 1.94024 1.90274 1.88065 2.14448 1.96831 2.16985 2.11288 2.13661 2.03360 2.06394 2.07194 2.14731 2.10829 2.07310 2.10017 2.05698 2.10901 2.11697 2.09375 2.09177 2.09766 2.12593 2.07476 2.08230 2.01283 1.88498 1.90718 1.91303 1.89270 1.84597 2.10582 2.12226 2.05469 2.09864 2.10151 2.08304 2.12225 2.08060 2.08030 2.07673 2.05898 2.14746 2.11774 2.09501 2.07043 2.12907 2.12854 2.02558 3.04828 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0.00147 -0.00263 -3.13950 -0.00182 -3.14103 3.12978 -0.00943 0.00419 -3.13514 3.14110 0.00177 -3.14092 -0.00159 -0.00168 3.13765 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.009714 0.002180 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.896885e-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 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 17 17 18 19 19 20 20 20 21 22 23 23 23 24 24 25 25 26 26 27 28 28 18 27 14 15 11 36 12 37 13 38 16 44 16 14 17 35 29 48 49 12 13 30 14 31 15 32 33 16 34 18 19 21 22 39 21 22 23 40 41 24 42 43 25 26 27 45 28 46 29 29 47 1.839 1.84 1.5248 1.4692 1.4649 0.9916 1.4606 0.9932 1.4641 0.9946 1.3817 0.9965 1.2572 1.4178 1.4017 1.0224 1.3894 1.0169 1.0149 1.5362 1.5329 1.1126 1.5412 1.1121 1.5487 1.1096 1.1151 1.5233 1.1164 1.4223 1.4229 1.4 1.4094 1.0936 1.4192 1.4159 1.5279 1.0945 1.0968 1.5271 1.1089 1.1088 1.4167 1.4198 1.4034 1.0954 1.4057 1.0962 1.4215 1.4279 1.0968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 11 12 13 16 14 14 17 29 29 48 4 4 4 12 12 13 5 5 5 11 11 14 6 6 6 11 11 15 3 3 3 9 9 12 3 3 3 13 13 16 7 7 8 9 9 18 1 1 17 17 17 22 21 21 22 18 18 20 19 19 20 20 20 20 24 24 42 23 23 25 24 24 27 24 24 28 2 2 25 26 26 29 10 10 27 3 4 5 6 7 9 9 9 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 36 37 38 44 17 35 35 48 49 49 12 13 30 13 30 30 11 14 31 14 31 31 11 15 32 15 32 32 9 12 33 12 33 33 13 16 34 16 34 34 8 15 15 18 19 19 17 21 21 22 39 39 22 23 23 20 40 40 20 41 41 24 42 43 42 43 43 25 26 26 27 45 45 28 46 46 25 29 29 29 47 47 27 28 28 109.815 107.6598 107.0297 107.0836 109.9542 123.5232 117.8333 117.3393 119.983 120.6661 119.3431 105.7671 111.7382 109.8169 111.3683 109.5626 108.5555 111.0591 108.2064 110.6753 110.2075 108.0208 108.648 106.1562 112.9546 111.0601 108.1245 109.95 108.5216 109.2353 107.0898 105.989 111.5221 111.8143 110.913 109.2572 108.9187 110.7572 111.1617 109.0025 107.7399 122.8695 112.7819 124.3165 121.0607 122.4236 116.5103 118.2494 118.7114 123.0391 120.7972 118.7858 120.324 117.8543 120.8403 121.2927 119.9603 119.8513 120.188 121.8093 118.8731 119.3064 115.3345 108.0018 109.2729 109.6002 108.4429 105.7673 120.6491 121.6 117.7269 120.2397 120.4079 119.3523 121.5955 119.2082 119.1939 118.9869 117.9679 123.0446 121.3371 120.0348 118.6279 121.9855 121.9589 116.0555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 14 14 14 36 36 36 37 37 37 38 38 38 44 44 17 17 17 35 35 35 14 14 35 35 48 48 49 49 4 4 4 13 13 13 30 30 30 4 4 4 12 12 12 30 30 30 5 5 5 11 11 11 31 31 31 6 6 6 11 11 11 32 32 32 3 3 13 13 34 34 9 9 19 19 9 9 18 18 1 1 17 17 17 17 39 39 22 22 23 23 21 21 23 23 21 21 21 22 22 22 20 20 42 42 43 43 23 23 26 26 23 23 25 25 24 24 45 45 24 24 46 46 2 2 25 25 26 26 47 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 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 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 14 15 15 15 11 11 11 12 12 12 13 13 13 16 16 14 14 14 14 14 14 17 17 17 17 29 29 29 29 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 9 12 33 13 16 34 12 13 30 11 14 31 11 15 32 8 15 3 12 33 3 12 33 18 19 18 19 27 28 27 28 5 14 31 5 14 31 5 14 31 6 15 32 6 15 32 6 15 32 3 9 33 3 9 33 3 9 33 3 16 34 3 16 34 3 16 34 7 8 7 8 7 8 1 21 1 21 22 39 22 39 20 40 20 40 20 41 20 41 18 40 18 40 19 41 19 41 24 42 43 24 42 43 25 26 25 26 25 26 27 45 27 45 28 46 28 46 2 29 2 29 29 47 29 47 10 28 10 28 10 27 10 174.6271 -64.4572 54.0039 66.257 -172.1439 -53.8263 175.0294 53.6856 -66.834 -49.2326 -170.3167 70.743 172.5061 -69.172 53.0203 2.5358 -179.4484 -75.3988 166.4256 41.5956 118.011 -0.1647 -124.9946 -164.0877 16.7853 2.5639 -176.5631 -0.3072 179.5568 -179.2849 0.5792 62.2109 -177.889 -59.3311 -176.2065 -56.3064 62.2515 -56.0953 63.8049 -177.6373 -65.0126 173.5168 55.1967 176.9448 55.4742 -62.8459 56.2407 -65.2299 176.45 179.976 -60.5688 64.7631 58.3654 177.8207 -56.8474 -59.8075 59.6477 -175.0203 -177.5312 62.2359 -56.3758 -60.3635 179.4036 60.7919 58.8642 -61.3686 180.0197 52.1885 -129.8293 172.6215 -9.3962 -68.0101 109.9722 -0.3226 179.5816 178.8539 -1.242 -178.9392 4.5558 1.8966 -174.6085 179.6345 -0.5777 -0.2692 179.5186 -1.0982 -179.8747 175.3532 -3.4233 1.1283 -178.6589 -177.5966 2.6163 -0.4612 178.3102 178.2575 -2.9711 -46.2359 -169.199 76.1994 135.0835 12.1204 -102.4812 132.5501 -49.2734 -105.3398 72.8367 9.6725 -172.151 177.9691 -2.0655 -0.2763 179.689 -177.9403 2.6293 0.2875 -179.1429 179.8114 0.0856 -0.1543 -179.8801 -0.1032 -179.9677 179.3273 -0.5372 0.2447 -179.6269 179.9731 0.1015 -179.9641 -0.0925 -0.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 423.1190999999997 AuxInfo=1/0/N:26,22,28,19,23,25,21,24,20,27,18,29,17,11,13,12,15,14,16,2,1,10,9,4,6,5,7,8,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,28.1/rA:49ClClOOOOOO1NNCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s5s11;s6s11;s3s9s12;s3s13;s7s8s15;s9;s1s17;s17;;s18s20;s19s20;s20;s23;s24;s24;s2s25;s26;s10s27s28;s11;s12;s13;s14;s15;s9;s4;s5;s6;s19;s21;s22;s23;s23;s7;s25;s26;s28;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.393462 0.000000 5.149138 9.815296 0.000000 7.334576 13.569629 4.111491 0.000000 5.109746 11.767771 3.669339 2.896755 0.000000 8.470585 13.396175 3.669905 2.887222 4.754558 0.000000 8.579395 11.979748 3.505670 5.230078 6.380139 2.747339 0.000000 6.903565 9.936161 2.542542 5.667634 6.095749 4.157940 2.279458 0.000000 3.043480 8.935519 2.341629 4.824268 2.897507 5.535737 5.842826 4.635762 0.000000 8.935997 3.043662 9.780266 13.841305 12.389494 13.028005 11.154229 9.351011 9.546874 0.000000 6.590233 12.458384 2.870695 1.428959 2.390517 2.391536 4.355518 4.675189 3.783806 12.596043 0.000000 5.087963 11.293166 2.427823 2.411942 1.426980 3.749812 5.100064 4.728447 2.428182 11.711356 1.529161 0.000000 7.084714 12.225735 2.434384 2.398641 3.749551 1.427085 2.899054 3.438381 4.214392 12.081339 1.528049 2.528898 0.000000 4.482477 10.012175 1.426508 3.760106 2.421235 4.141783 4.695516 3.968899 1.446925 10.275908 2.521553 1.530685 2.894312 0.000000 6.544942 10.991704 1.423650 3.742191 4.134204 2.414522 2.345318 2.413327 3.631031 10.671692 2.510581 2.878820 1.524883 2.371882 0.000000 7.253236 10.831936 2.281200 4.858243 5.539701 3.019935 1.355344 1.222122 4.610898 10.239170 3.829400 4.200720 2.490915 3.605961 1.494325 0.000000 2.728485 7.802634 3.118276 6.132119 4.042546 6.542991 6.461315 5.086534 1.383814 8.421340 4.990253 3.733775 5.298701 2.494854 4.411755 5.215417 0.000000 1.727469 6.886054 4.383788 7.242172 4.983216 7.875312 7.726372 6.134041 2.447883 7.960589 6.219838 4.841157 6.578450 3.792366 5.741669 6.434556 1.410416 0.000000 4.019563 7.783193 3.248808 6.609295 4.706904 6.488775 6.122336 4.952898 2.415478 7.949620 5.299706 4.338666 5.432907 2.883184 4.283482 5.000350 1.409192 2.416116 0.000000 3.992371 5.867520 5.475323 8.855491 6.657234 8.883638 8.276755 6.803878 4.202617 6.444936 7.618476 6.485557 7.783039 5.131209 6.611732 7.121051 2.819043 2.415979 2.416062 0.000000 2.688910 5.862872 5.410978 8.525435 6.222081 8.939961 8.542358 6.911477 3.718059 6.991073 7.424350 6.114752 7.706753 4.936486 6.708483 7.285123 2.441686 1.394807 2.789735 1.394801 0.000000 4.516804 6.894249 4.540477 7.994845 6.003130 7.746472 7.124515 5.888361 3.696781 6.978429 6.672511 5.725191 6.755382 4.277849 5.512334 6.055841 2.440948 2.789694 1.394793 1.394918 2.415877 0.000000 5.183405 5.183383 6.864230 10.316778 8.096044 10.219491 9.437921 7.969640 5.693886 5.693881 9.055079 7.960198 9.175445 6.587104 7.934998 8.340523 4.310351 3.782006 3.781513 1.491308 2.500383 2.499629 0.000000 5.880925 3.974773 7.330314 11.081301 9.090147 10.749666 9.603613 7.974773 6.458768 4.178392 9.803282 8.757111 9.713169 7.323546 8.380768 8.525246 5.116222 4.583354 4.582870 2.520859 3.352750 3.352001 1.515527 0.000000 5.862499 2.688871 7.996478 11.721465 9.721374 11.549659 10.376674 8.550888 6.990357 3.718097 10.517445 9.373145 10.424963 8.010078 9.149713 9.230474 5.700124 4.899536 5.462274 3.335374 3.670939 4.393787 2.500402 1.382965 0.000000 6.893889 4.516868 7.433820 11.339834 9.581132 10.651283 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4.824320 12.836382 3.861694 4.329877 2.534213 3.792086 1.523278 0.000000 2.807240 8.995985 3.138335 6.157035 4.079790 6.642855 5.117969 6.535272 1.401747 8.764155 4.995619 3.779066 5.327834 2.483967 4.431567 5.362389 0.000000 1.838980 7.844692 4.493655 7.234037 4.865798 7.997100 6.424736 7.891075 2.458653 7.701916 6.203190 4.849719 6.650766 3.764171 5.833149 6.734642 1.422266 0.000000 4.116032 8.947691 3.171773 6.722773 4.982546 6.622794 4.383348 6.166471 2.475526 8.768245 5.386979 4.482186 5.453890 2.968157 4.237861 4.924220 1.422864 2.419497 0.000000 4.127055 6.502138 5.561258 8.956850 6.801972 9.086158 6.543333 8.510540 4.285901 6.631340 7.705589 6.615937 7.890774 5.216931 6.700184 7.281061 2.884405 2.441023 2.468826 0.000000 2.795582 6.537218 5.530451 8.545107 6.176224 9.102058 7.042037 8.772288 3.754777 6.582305 7.439881 6.160564 7.802117 4.951533 6.818449 7.574247 2.480698 1.399955 2.822531 1.419238 0.000000 4.619259 7.816663 4.515597 8.114656 6.263384 7.917295 5.237923 7.256678 3.757310 7.799437 6.769513 5.871292 6.806752 4.368071 5.508495 6.015814 2.462621 2.780319 1.409408 1.415941 2.428366 0.000000 5.351546 5.353577 6.992564 10.451983 8.277151 10.468522 7.649580 9.750956 5.813032 5.808109 9.177627 8.127365 9.324174 6.712178 8.063664 8.527856 4.411726 3.845918 3.870693 1.527904 2.563599 2.566474 0.000000 5.631310 4.132741 7.915067 11.422937 9.203276 11.550087 8.597537 10.680078 6.632522 4.281490 10.207861 9.048290 10.324807 7.691522 9.102497 9.497155 5.269490 4.440035 4.957367 2.581383 3.086294 3.773898 1.527146 0.000000 6.380033 2.803160 9.216729 12.555914 10.190364 12.825527 9.987512 12.063373 7.764540 3.753277 11.380169 10.176831 11.596684 8.873203 10.411368 10.868752 6.419377 5.434934 6.210371 3.754620 4.050473 5.027384 2.558336 1.416712 0.000000 5.688062 4.624347 7.754645 11.426264 9.375162 11.482938 8.323762 10.361723 6.642114 3.746854 10.237566 9.061253 10.211745 7.730460 9.000358 9.249030 5.370465 4.600783 5.121523 3.121719 3.455826 4.111955 2.572953 1.419760 2.427843 0.000000 7.073757 1.839996 10.189881 13.553280 11.192733 13.880212 10.950542 13.001875 8.720132 2.458295 12.421021 11.160593 12.603980 9.901963 11.445293 11.844060 7.426518 6.357851 7.319914 4.925122 5.041536 6.200225 3.847234 2.445208 1.403360 2.784385 0.000000 6.467619 4.114992 8.902335 12.524171 10.465422 12.661217 9.471373 11.453697 7.749742 2.463643 11.393993 10.164558 11.354386 8.904035 10.190868 10.390747 6.553976 5.674157 6.435191 4.475508 4.591053 5.497691 3.870197 2.466327 2.815926 1.405661 2.417154 0.000000 7.156760 2.803458 10.103096 13.589439 11.368666 13.858525 10.773184 12.776196 8.765711 1.389373 12.480045 11.206343 12.546439 9.969340 11.400321 11.681676 7.539329 6.513382 7.473603 5.275999 5.322239 6.455297 4.418834 2.892142 2.483049 2.470343 1.421470 1.427922 0.000000 6.829792 14.002308 3.327280 2.118646 2.699075 2.589546 5.097318 4.713987 4.110466 13.904262 1.112575 2.177684 2.161764 2.794860 2.754837 4.153747 5.149960 6.376766 5.381210 7.675358 7.521463 6.690206 9.087733 10.237330 11.372429 10.406765 12.496039 11.633941 12.669732 0.000000 4.953237 12.842750 2.681122 2.602967 2.125336 4.103313 5.304685 5.087037 2.699409 12.275042 2.157240 1.112088 2.774566 2.169823 3.292604 4.497569 4.087630 5.039383 4.921852 6.964625 6.397319 6.304515 8.491815 9.262056 10.408461 9.118958 11.286199 10.120860 11.203916 3.083481 0.000000 7.191463 14.422467 2.685745 2.709552 4.168031 2.131227 4.013485 2.838028 4.439179 13.658634 2.177549 2.807065 1.109553 3.355407 2.172877 2.774966 5.578264 6.821796 5.837255 8.205924 8.018276 7.198503 9.661983 10.532774 11.823076 10.281254 12.738578 11.334439 12.565968 3.086906 2.585873 0.000000 4.906222 11.478751 2.122530 4.107326 2.741614 4.330838 4.248830 5.047534 2.104370 11.421348 2.760638 2.201262 3.273489 1.115068 2.597445 3.966710 2.724066 4.019990 2.850232 5.108069 5.038062 4.150180 6.525136 7.673174 8.818538 7.887877 9.953368 9.149665 10.156727 2.568496 3.106165 3.960462 0.000000 6.962054 13.078526 2.137129 4.122810 4.329165 2.742644 2.737067 3.095073 3.944325 12.783628 2.728310 3.256140 2.184220 2.655632 1.116389 2.145464 4.520809 5.936715 4.139522 6.579324 6.823829 5.322724 7.876787 9.052529 10.320262 9.111794 11.445187 10.379999 11.528118 2.515746 3.933206 3.093697 2.308523 0.000000 2.521839 10.404426 3.140183 4.813582 2.625207 6.075641 5.803761 6.526245 1.022418 10.028578 4.026226 2.516896 4.678126 2.099763 4.393790 5.564731 2.080055 2.623932 3.374036 4.829854 4.020604 4.541615 6.335262 7.008007 8.051391 6.980205 8.918277 7.976239 8.933513 4.475199 2.515650 4.717142 2.880361 4.745145 0.000000 8.172756 15.913186 4.725702 0.991604 3.767085 2.477470 6.348712 5.093952 5.678907 15.560624 2.002598 3.260017 2.602245 4.503103 4.053773 5.081576 6.953451 8.097311 7.388828 9.699174 9.377464 8.770591 11.174904 12.193342 13.353161 12.196287 14.376266 13.318760 14.411877 2.408743 3.488371 2.893044 4.722814 4.299301 5.737937 0.000000 5.475085 13.494997 4.445605 2.378802 0.993202 4.861590 7.028130 6.776041 3.803912 13.419351 2.546574 1.992354 4.004343 3.282167 4.722885 6.178439 5.058824 5.810410 5.958513 7.791430 7.133929 7.251458 9.264631 10.176767 11.146562 10.333139 12.130920 11.397120 12.295527 2.825690 2.435134 4.284064 3.587114 4.859462 3.475573 3.281864 0.000000 9.129828 15.871991 4.064371 3.740427 5.710290 0.994636 4.058941 2.189859 6.162107 15.242373 3.257680 4.509807 1.997100 4.845479 2.746702 2.725837 7.104875 8.478189 6.980384 9.444811 9.535967 8.229271 10.792011 11.835544 13.154241 11.681045 14.175656 12.832038 14.080902 3.531344 4.692616 2.331451 4.972059 3.115405 6.650120 3.298964 5.747380 0.000000 4.976986 9.929667 2.509425 6.241338 4.927401 5.757568 3.384630 5.191415 2.711710 9.669970 4.828241 4.195730 4.690125 2.664753 3.341360 3.936539 2.172345 3.412629 1.093599 3.454837 3.913990 2.176876 4.742407 5.873052 7.162456 5.969487 8.275586 7.280588 8.384187 4.785440 4.695234 5.150894 2.439105 3.184293 3.720695 6.800114 5.848713 6.053306 0.000000 2.905013 5.718229 6.534834 9.374459 6.888831 10.103977 8.097701 9.806389 4.622181 5.882922 8.348228 7.000286 8.778263 5.898304 7.856633 8.623951 3.461998 2.164040 3.916726 2.185006 1.094475 3.428291 2.777525 2.839475 3.496364 3.272597 4.345244 4.180160 4.687307 8.454006 7.173999 8.947897 6.026318 7.887260 4.706998 10.243888 7.808652 10.555107 5.007704 0.000000 5.715892 8.083285 4.958460 8.677426 7.040985 8.139453 5.102995 7.271330 4.636106 8.106003 7.270464 6.553571 7.158364 5.019073 5.743954 6.051949 3.446720 3.876968 2.163872 2.174453 3.425136 1.096815 2.769136 4.048626 5.286734 4.413232 6.481432 5.803960 6.757377 7.109672 7.037554 7.612152 4.674665 5.453969 5.498942 9.246830 8.013064 8.373217 2.491880 4.341190 0.000000 6.230106 5.895844 7.078531 10.728048 8.750731 10.444380 7.325720 9.531347 6.253864 6.248392 9.382884 8.468503 9.386210 6.981953 8.022262 8.328110 4.872649 4.585526 4.027791 2.147438 3.445648 2.621568 1.108933 2.167508 3.181507 2.965453 4.396566 4.255758 4.886310 9.249114 8.869674 9.762702 6.720576 7.782489 6.902900 11.382095 9.743059 10.695566 4.703512 3.823360 2.365258 0.000000 5.629410 5.221789 7.570065 10.764606 8.459344 10.900856 8.352980 10.413670 6.240481 6.246844 9.515387 8.475790 9.798432 7.112308 8.585668 9.168777 4.870739 4.241927 4.402098 2.163861 2.973871 3.165487 1.108801 2.152439 2.612474 3.458741 4.012527 4.617346 4.884624 9.324493 8.935119 10.218962 6.805003 8.289874 6.725337 11.490632 9.430528 11.297150 5.279323 3.034634 3.352855 1.768447 0.000000 8.516820 13.208941 3.712811 6.953224 7.353953 4.896504 0.996530 2.407437 5.863221 12.278316 5.755492 6.011501 4.488024 5.142188 3.290029 1.960053 5.991024 7.245393 5.209439 7.221369 7.787908 5.933857 8.229591 9.107303 10.509435 8.741995 11.417957 9.829397 11.164101 5.971666 6.132607 4.615568 5.245197 3.631880 6.697833 7.040297 7.942183 4.429301 4.248233 8.822719 5.694090 7.819435 8.986873 0.000000 6.688955 2.906681 9.587749 12.761118 10.313527 13.080343 10.415850 12.491420 8.063669 4.619999 11.586257 10.413015 11.896798 9.124069 10.724244 11.267562 6.717463 5.746146 6.487305 4.034667 4.364676 5.283877 2.774607 2.185843 1.095392 3.431065 2.162484 3.911036 3.461230 11.483232 10.741659 12.209059 8.955370 10.530218 8.361457 13.550177 11.261241 13.464243 7.437796 3.818568 5.505570 3.388157 2.368030 10.985541 0.000000 5.437887 5.720412 6.869738 10.670938 8.797668 10.592980 7.326125 9.347645 5.981870 4.624525 9.464944 8.344045 9.330432 6.995847 8.100405 8.264190 4.768159 4.221131 4.444588 2.884784 3.299580 3.569451 2.776732 2.176279 3.423374 1.096166 3.880464 2.163470 3.454771 9.682383 8.363235 9.363155 7.211076 8.274139 6.387155 11.409857 9.751166 10.739972 5.197076 3.424129 3.866225 2.997478 3.828723 7.714286 4.343473 0.000000 6.816951 4.980202 9.009781 12.673998 10.764038 12.757615 9.483564 11.389028 8.008419 2.697482 11.577950 10.360799 11.439338 9.145518 10.305707 10.398696 6.915279 6.118546 6.834359 5.154626 5.208033 6.030172 4.744967 3.455728 3.912662 2.173029 3.414829 1.096759 2.177734 11.907712 10.210684 11.320996 9.496209 10.599476 8.204656 13.457455 11.670761 12.863889 7.605726 4.874297 6.335017 5.047187 5.587442 9.765872 5.007790 2.489318 0.000000 8.767260 2.582126 12.118734 15.490182 13.194495 15.884860 12.835294 14.810150 10.682735 1.016935 14.437040 13.111952 14.547983 11.939175 13.444339 13.733745 9.500525 8.378274 9.524876 7.289939 7.218396 8.518316 6.372195 4.866201 4.068809 4.559543 2.670373 3.379095 2.092054 14.648650 13.062677 14.527115 12.153813 13.592656 10.753824 16.341809 14.092233 16.115233 10.457397 6.438373 8.821058 6.839824 6.663587 13.203972 4.758260 5.510524 3.709544 0.000000 8.425476 4.062191 11.366873 14.855440 12.760779 15.136142 11.959802 13.859939 10.132463 1.014895 13.816358 12.517521 13.789033 11.362239 12.699177 12.860281 9.030162 8.020789 9.058046 7.084843 7.003912 8.169798 6.390941 4.881637 4.575772 4.081232 3.375789 2.684271 2.097316 14.132196 12.356806 13.664154 11.694819 12.966191 10.208963 15.685509 13.647058 15.284741 9.914743 6.364523 8.481439 6.784258 6.950375 12.250247 5.515100 4.786179 2.487285 1.753764 0.000000 0.3224213 0.0456828 0.0422287 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= 314 314 314 314 314 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 124918 LenC2= 17752 LenP2D= 53193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.60D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 311 311 311 311 311 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2214.52311998461 -2214.49079002439 0.032329960223 -2214.97373364890 -0.482943624512 -2214.77668320274 0.197050446162 -2215.12257407486 -0.345890872120 -2215.13955063943 -0.016976564573 -2215.14242000005 -0.002869360613 -2215.14308370518 -0.000663705130 -2215.14310199608 -0.000018290908 -2215.14310112014 0.000000875941 -2215.14310667035 -0.000005550211 -2215.14310283435 0.000003836001 -2215.14310914662 -0.000006312266 -2215.14310923769 -0.000000091075 -2215.14310924682 -0.000000009130 -2215.14310924713 -0.000000000312 -2215.14310924717 -0.000000000035 -2215.14310924724 -0.000000000075 -2215.14310925 18 2.208717634323e+03 -1.124950567149e+04 3.808803338190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381948 IEndB= 381948 NGot= 939524096 MDV= 939278851 LenX= 939278851 LenY= 939158694 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.28461710e+00 1.56126583e+00 1.52029531e+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 17 17 8 8 8 8 8 8 7 7 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 0.012662497 -0.026667235 -0.036807657 -0.026040341 -0.006777530 -0.037505456 -0.015564430 0.004481782 -0.015299827 0.007451554 -0.017842300 -0.022003094 0.000290846 -0.028483006 -0.013720740 0.004930049 0.018455086 0.023580690 0.019425187 0.014225701 0.017241675 -0.025194219 0.011293289 -0.025599141 0.015146222 0.003458241 0.002313926 0.006234067 -0.012783553 0.002896337 -0.014868073 0.005914165 -0.010739631 0.013205737 0.002678051 0.004445965 -0.002471929 -0.006269312 0.004545473 -0.010934220 -0.031346705 -0.015366535 -0.000896098 0.008579324 0.001049166 0.002993632 -0.000454912 0.006167065 0.005785876 0.007744797 0.005203555 -0.009387303 0.018731973 0.025304614 -0.005378470 0.006096108 0.009330720 -0.008536050 -0.001226670 0.006311076 0.002214742 -0.001848551 -0.003518171 0.008600311 0.001091931 0.000145104 -0.014258238 -0.007305208 0.009268862 0.019907500 -0.027838239 0.017836798 -0.008157214 -0.000051929 -0.011022524 -0.004571041 0.019960258 0.003230617 0.020914292 -0.008611445 0.022524222 0.011237265 0.002791136 0.015525590 -0.026444235 0.038565176 -0.017016295 -0.008962233 0.005702884 0.012833379 -0.000260228 -0.001266371 -0.003951395 -0.006523414 -0.006466443 -0.010299467 -0.002642833 0.000803135 0.013326601 0.007872285 -0.000351342 0.011543784 0.004183427 -0.002909210 -0.004383689 0.017132578 0.002386347 0.006481939 -0.000986925 -0.002747632 0.017465042 0.016985817 0.002815566 -0.005762824 0.006905429 0.002300620 -0.002706757 -0.002426591 -0.003485549 -0.002818419 -0.002395686 0.002811001 0.004635277 0.001516274 0.003681452 0.004859792 -0.002300968 -0.004831202 -0.003405195 -0.003685802 0.010117811 -0.005667559 -0.000637334 -0.004554668 -0.002469682 0.003653259 -0.000413692 0.005208386 -0.002491525 0.006462623 -0.000066097 -0.002875413 0.000837108 -0.003614332 -0.000358035 0.002547140 0.000468831 0.038565176 0.012442025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2215.21504396339 -2215.21506894008 -0.000024976687 -2215.21506828496 0.000000655124 -2215.21506913023 -0.000000845275 -2215.21506916142 -0.000000031183 -2215.21506917119 -0.000000009777 -2215.21506917214 -0.000000000950 -2215.21506917231 -0.000000000171 -2215.21506917226 0.000000000057 -2215.21506917 9 2.206599071741e+03 -1.108871094400e+04 3.729657104416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381948 IEndB= 381948 NGot= 939524096 MDV= 939278851 LenX= 939278851 LenY= 939158694 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. (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 -100.703248 -100.702023 -18.840787 -18.800164 -18.789243 -18.781475 -18.779813 -18.772760 -14.025878 -14.011324 -10.069482 -10.004020 -9.991341 -9.976672 -9.973855 -9.973350 -9.961089 -9.959731 -9.959195 -9.955231 -9.913207 -9.910313 -9.909786 -9.909464 -9.906348 -9.906026 -9.905595 -9.905162 -9.902991 -9.182197 -9.180971 -7.007641 -7.006363 -6.994415 -6.994063 -6.993229 -6.992878 -1.050841 -0.973778 -0.968679 -0.955560 -0.947909 -0.932640 -0.873107 -0.851476 -0.798708 -0.786749 -0.764118 -0.753128 -0.736984 -0.726771 -0.702759 -0.674324 -0.666344 -0.661593 -0.642756 -0.618856 -0.597658 -0.582272 -0.560475 -0.557146 -0.548098 -0.539894 -0.517723 -0.512088 -0.491733 -0.487592 -0.482234 -0.480939 -0.478590 -0.464969 -0.455810 -0.444125 -0.442056 -0.426213 -0.424272 -0.419428 -0.411084 -0.402975 -0.400664 -0.395928 -0.389993 -0.383708 -0.378621 -0.377127 -0.373789 -0.371393 -0.361485 -0.357771 -0.355083 -0.346097 -0.332046 -0.329741 -0.321437 -0.313355 -0.309561 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74383 1.22402 0.97471 1.01003 1.08603 0.93446 1.80262 1.79795 1.78696 0.22728 0.22815 0.22875 0.92159 0.85715 0.71977 0.96363 0.89217 0.67869 0.74383 1.22403 0.97453 1.01043 1.08397 0.93406 1.78817 1.79681 1.80264 0.22858 0.22808 0.22772 0.73601 0.84413 0.91730 0.69715 0.86936 0.98197 1.13252 0.85917 0.95448 0.93047 1.09983 1.03168 1.24499 0.32168 0.27611 0.39201 1.13232 0.85950 0.94066 0.92462 0.97928 1.29033 1.17616 0.22629 0.50536 0.43213 1.13234 0.85945 0.94367 0.92399 1.14782 0.98630 1.30691 0.38593 0.27917 0.48494 1.13232 0.85949 0.94058 0.92608 1.08493 1.09741 1.26200 0.36766 0.32208 0.46954 1.13237 0.85934 0.95786 0.88662 1.16094 1.07045 1.21407 0.37481 0.26778 0.45278 1.13253 0.85917 0.97444 0.86357 1.09432 1.21407 1.06751 0.29794 0.36280 0.38418 1.15902 0.83124 0.81185 0.73340 0.93771 1.18860 1.02102 0.08770 0.44613 0.19033 1.15901 0.83143 0.81021 0.75149 0.99237 1.06628 1.10150 0.23699 0.33488 0.39792 1.17440 0.81396 0.73885 0.55806 0.80548 0.88420 0.87208 0.05191 0.14227 0.11032 1.17440 0.81396 0.73917 0.57194 0.89187 0.74039 0.93127 0.12606 0.00271 0.18100 1.17442 0.81401 0.74187 0.55017 0.75193 0.91711 0.88839 0.04445 0.16191 0.13892 1.17445 0.81402 0.74713 0.55706 0.85144 0.73048 0.94673 0.03555 0.04758 0.14544 1.17437 0.81395 0.74256 0.56310 0.79856 0.88446 0.89592 0.02471 0.07448 0.10709 1.17466 0.81384 0.81217 0.23504 0.79250 0.90694 0.72578 0.07320 0.14169 0.17575 1.17435 0.81402 0.76459 0.29618 0.84845 0.84615 0.89054 -0.12118 0.03652 -0.08836 1.17443 0.81386 0.73335 0.76378 0.95111 0.83609 0.75966 0.10694 0.18074 0.04300 1.17432 0.81405 0.74793 0.54748 0.94076 0.82731 0.86690 0.10943 0.19523 0.09785 1.17438 0.81402 0.75301 0.39302 0.89930 0.81424 0.87189 -0.13472 0.06269 -0.19363 1.17435 0.81396 0.74931 0.54943 0.92081 0.81586 0.89074 0.10901 0.21702 0.14112 1.17438 0.81400 0.74808 0.57816 0.91086 0.81179 0.89299 0.11115 0.23810 0.21679 1.17422 0.81411 0.71836 0.73472 0.86627 0.93110 0.89579 0.11873 0.28141 0.18408 1.17436 0.81405 0.75027 0.38898 0.88200 0.86680 0.84267 -0.12216 -0.15309 0.01211 1.17437 0.81401 0.74951 0.54741 0.89164 0.88889 0.84263 0.12896 0.23640 0.21153 1.17438 0.81402 0.75094 0.55391 0.91970 0.86600 0.82953 0.15772 0.15938 0.15047 1.17442 0.81394 0.73321 0.72777 0.78683 0.84981 0.91362 0.08337 0.04363 0.17977 1.17432 0.81414 0.74494 0.53520 0.88546 0.88018 0.86679 0.05853 0.18625 0.23570 1.17440 0.81404 0.76590 0.30148 0.86971 0.87524 0.82472 -0.07387 -0.14594 0.02608 0.51076 0.25902 0.51006 0.25247 0.50974 0.23745 0.51199 0.25399 0.50583 0.24932 0.48569 0.18004 0.47658 0.15161 0.47677 0.15128 0.47171 0.14977 0.51314 0.20783 0.51033 0.21940 0.51605 0.25154 0.51083 0.26337 0.51078 0.26054 0.47000 0.13905 0.51251 0.23280 0.51473 0.24175 0.51449 0.26525 0.48811 0.19470 0.49512 0.19680 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 Cl Cl O O O O O O N N 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 -0.077795 -0.088765 -0.242921 -0.466627 -0.450505 -0.462091 -0.377027 -0.250521 -0.406987 -0.682090 -0.151549 -0.172771 -0.183183 -0.049878 -0.079206 0.148436 0.538747 -0.362955 -0.321250 0.545796 -0.381593 -0.496304 -0.718772 0.544026 -0.485337 -0.376060 -0.306363 -0.381502 0.568231 0.230221 0.237463 0.252816 0.234024 0.244852 0.334275 0.371802 0.371954 0.378520 0.279034 0.270268 0.232411 0.225805 0.228678 0.390951 0.254693 0.243518 0.220262 0.317188 0.308082 0.00000 4.49535250e-01 1.48502829e+00 4.21683566e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1426 3.7746 1.0718 4.0868 -170.3363 -178.1504 -174.9418 -11.1697 14.8797 -1.7116 4.1399 -3.6743 -0.4656 -11.1697 14.8797 -1.7116 130.2498 121.7317 -24.3447 47.3308 99.2405 -137.6230 39.7373 42.9983 5.4351 58.5298 -24881.4301 -2330.8856 -1551.2238 -1557.4111 969.6058 -528.3714 -335.7745 -34.7557 -413.3497 -4667.2058 -4409.8710 -589.2951 -422.3788 102.7354 -193.7883 0 -2215.2150692 5.581E-9 2.017E-5 3.0779114,-2.7317255,-0.3461859,-8.3044048,11.0627215,-1.2725226 C01 [X(C19H20Cl2N2O6)] 0.4495352 1.4850283 0.4216836 @ -0.000004002 0.000010617 0.000016629 0.000014437 0.000010940 0.000003206 -0.000063426 0.000047295 -0.000051208 -0.000036345 -0.000028032 0.000004496 -0.000033244 0.000004925 0.000014677 0.000023494 -0.000008971 -0.000011460 -0.000029786 0.000008830 0.000009220 -0.000049654 -0.000017869 -0.000002868 0.000034258 0.000025031 -0.000011197 0.000008994 0.000000127 0.000002886 0.000001106 -0.000019562 -0.000036027 0.000006209 0.000012815 0.000015352 -0.000028793 0.000000551 -0.000015952 -0.000001794 -0.000056896 0.000020875 0.000099425 -0.000000904 0.000084759 0.000061105 0.000007478 -0.000023175 -0.000014764 0.000002299 0.000015550 0.000010856 -0.000017967 -0.000028846 -0.000012223 0.000002571 0.000009760 0.000015243 -0.000009287 -0.000010938 -0.000005268 0.000007440 0.000011254 0.000008436 -0.000007325 -0.000003062 -0.000025026 0.000001561 0.000001710 -0.000007690 -0.000018996 0.000031458 0.000021014 0.000015429 -0.000016437 -0.000017358 0.000014240 -0.000008547 -0.000007870 -0.000015214 0.000000720 0.000020667 -0.000000797 0.000010234 -0.000014121 -0.000005669 0.000003149 -0.000010075 -0.000003312 -0.000003783 0.000007232 -0.000002697 -0.000017034 -0.000002809 0.000000704 0.000007688 0.000003193 -0.000008274 0.000000854 -0.000013814 -0.000006343 -0.000025679 -0.000005698 -0.000003222 -0.000003361 0.000008657 0.000028201 0.000000496 0.000024761 -0.000007660 -0.000015754 0.000006201 0.000009449 0.000019977 0.000005465 -0.000001369 -0.000007664 -0.000000782 0.000003327 -0.000002377 -0.000000134 -0.000000495 -0.000000345 0.000009979 0.000003706 -0.000007622 -0.000000383 0.000003099 0.000003044 0.000003480 0.000007168 0.000000487 -0.000004234 0.000000298 0.000003895 0.000000612 0.000002694 0.000000724 -0.000001464 0.000002712 0.000003740 -0.000000911 0.000004382 0.000002414 -0.000003157 0.000002973 0.000004081 423.1190999999997 AuxInfo=1/0/N:26,22,28,19,23,25,21,24,20,27,18,29,17,11,13,12,15,14,16,2,1,10,9,4,6,5,7,8,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,28.1/rA:49ClClOOOOOO1NNCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s5s11;s6s11;s3s9s12;s3s13;s7s8s15;s9;s1s17;s17;;s18s20;s19s20;s20;s23;s24;s24;s2s25;s26;s10s27s28;s11;s12;s13;s14;s15;s9;s4;s5;s6;s19;s21;s22;s23;s23;s7;s25;s26;s28;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000124137 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H20Cl2N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 423.1190999999997 0 1 AuxInfo=1/0/N:26,22,28,19,23,25,21,24,20,27,18,29,17,11,13,12,15,14,16,2,1,10,9,4,6,5,7,8,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,28.1/rA:49ClClOOOOOO1NNCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s5s11;s6s11;s3s9s12;s3s13;s7s8s15;s9;s1s17;s17;;s18s20;s19s20;s20;s23;s24;s24;s2s25;s26;s10s27s28;s11;s12;s13;s14;s15;s9;s4;s5;s6;s19;s21;s22;s23;s23;s7;s25;s26;s28;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4360.inp" -scrdir="/scratch/" chk=000124137-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000124137 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 35 35 16 16 16 16 16 16 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000267 0.000055 0.072094 0.024642 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.904145e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2937.2396684727 346 800 346 115 115 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 423.1190999999997 AuxInfo=1/0/N:26,22,28,19,23,25,21,24,20,27,18,29,17,11,13,12,15,14,16,2,1,10,9,4,6,5,7,8,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,28.1/rA:49ClClOOOOOO1NNCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s5s11;s6s11;s3s9s12;s3s13;s7s8s15;s9;s1s17;s17;;s18s20;s19s20;s20;s23;s24;s24;s2s25;s26;s10s27s28;s11;s12;s13;s14;s15;s9;s4;s5;s6;s19;s21;s22;s23;s23;s7;s25;s26;s28;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.372244 0.000000 5.354240 11.878371 0.000000 7.218239 15.069249 4.191464 0.000000 4.693478 12.580556 3.751666 2.846157 0.000000 8.574159 15.529495 3.776171 2.894322 4.864444 0.000000 7.683805 12.720308 2.794253 6.186034 6.407786 4.343608 0.000000 8.791714 14.772197 3.491982 5.217234 6.457162 2.872873 2.318434 0.000000 3.044903 10.271412 2.399910 4.839314 2.864418 5.630922 4.944005 5.884398 0.000000 8.159475 3.053197 11.272338 14.723132 12.516599 15.044033 11.932435 13.890986 9.931558 0.000000 6.504053 13.974369 2.889391 1.464858 2.470981 2.396343 4.912917 4.337869 3.786322 13.659103 0.000000 4.991527 12.685961 2.466090 2.393466 1.460589 3.780528 5.101116 5.052280 2.447162 12.354017 1.536204 0.000000 7.178111 14.257274 2.461265 2.481751 3.826379 1.464078 3.769429 2.827640 4.256440 13.707651 1.532947 2.534942 0.000000 4.418887 11.476177 1.524818 3.773406 2.432135 4.264914 4.175738 4.810128 1.417769 11.168851 2.524059 1.541203 2.956474 0.000000 6.716166 13.130093 1.469159 3.812797 4.226885 2.512111 2.420598 2.461783 3.685941 12.596191 2.495109 2.907579 1.548726 2.449954 0.000000 7.749866 13.596285 2.435158 5.009774 5.708073 3.029542 1.381659 1.257238 4.824320 12.836382 3.861693 4.329877 2.534213 3.792086 1.523278 0.000000 2.807240 8.995985 3.138335 6.157035 4.079790 6.642855 5.117969 6.535272 1.401747 8.764156 4.995620 3.779065 5.327834 2.483966 4.431567 5.362388 0.000000 1.838981 7.844692 4.493655 7.234036 4.865798 7.997100 6.424735 7.891075 2.458653 7.701917 6.203190 4.849718 6.650766 3.764170 5.833149 6.734641 1.422266 0.000000 4.116032 8.947690 3.171774 6.722773 4.982546 6.622794 4.383348 6.166472 2.475527 8.768246 5.386979 4.482186 5.453890 2.968157 4.237861 4.924220 1.422864 2.419497 0.000000 4.127055 6.502137 5.561259 8.956850 6.801972 9.086158 6.543333 8.510541 4.285901 6.631340 7.705589 6.615937 7.890774 5.216931 6.700184 7.281061 2.884406 2.441023 2.468826 0.000000 2.795582 6.537217 5.530452 8.545107 6.176224 9.102058 7.042037 8.772288 3.754778 6.582304 7.439882 6.160565 7.802118 4.951534 6.818449 7.574247 2.480699 1.399955 2.822531 1.419238 0.000000 4.619259 7.816663 4.515597 8.114656 6.263384 7.917295 5.237922 7.256678 3.757310 7.799437 6.769513 5.871292 6.806753 4.368070 5.508495 6.015813 2.462621 2.780319 1.409408 1.415942 2.428366 0.000000 5.351546 5.353576 6.992564 10.451983 8.277151 10.468522 7.649579 9.750956 5.813032 5.808109 9.177627 8.127365 9.324175 6.712178 8.063664 8.527857 4.411727 3.845919 3.870693 1.527904 2.563599 2.566475 0.000000 5.631310 4.132741 7.915068 11.422937 9.203276 11.550087 8.597537 10.680078 6.632522 4.281490 10.207862 9.048290 10.324807 7.691522 9.102498 9.497155 5.269491 4.440035 4.957367 2.581383 3.086293 3.773899 1.527145 0.000000 6.380033 2.803159 9.216729 12.555914 10.190365 12.825527 9.987512 12.063373 7.764540 3.753277 11.380169 10.176831 11.596685 8.873203 10.411368 10.868752 6.419378 5.434935 6.210372 3.754620 4.050473 5.027385 2.558336 1.416712 0.000000 5.688062 4.624346 7.754645 11.426264 9.375162 11.482939 8.323762 10.361723 6.642115 3.746854 10.237567 9.061253 10.211746 7.730460 9.000358 9.249031 5.370465 4.600784 5.121523 3.121719 3.455825 4.111956 2.572952 1.419760 2.427843 0.000000 7.073757 1.839996 10.189882 13.553280 11.192733 13.880213 10.950542 13.001875 8.720132 2.458296 12.421022 11.160593 12.603981 9.901963 11.445293 11.844060 7.426519 6.357852 7.319914 4.925122 5.041536 6.200226 3.847234 2.445208 1.403360 2.784384 0.000000 6.467619 4.114992 8.902336 12.524171 10.465423 12.661217 9.471372 11.453697 7.749742 2.463643 11.393994 10.164558 11.354387 8.904035 10.190868 10.390747 6.553977 5.674158 6.435192 4.475508 4.591053 5.497691 3.870196 2.466327 2.815926 1.405660 2.417154 0.000000 7.156760 2.803458 10.103097 13.589439 11.368666 13.858525 10.773184 12.776196 8.765712 1.389373 12.480045 11.206343 12.546440 9.969340 11.400321 11.681676 7.539329 6.513382 7.473603 5.275999 5.322239 6.455297 4.418834 2.892142 2.483049 2.470343 1.421470 1.427922 0.000000 6.829793 14.002308 3.327281 2.118646 2.699075 2.589546 5.097318 4.713988 4.110467 13.904262 1.112575 2.177685 2.161764 2.794861 2.754837 4.153748 5.149960 6.376766 5.381211 7.675359 7.521464 6.690207 9.087733 10.237330 11.372430 10.406765 12.496039 11.633941 12.669733 0.000000 4.953238 12.842750 2.681122 2.602967 2.125336 4.103313 5.304685 5.087037 2.699409 12.275042 2.157241 1.112088 2.774565 2.169823 3.292604 4.497568 4.087629 5.039383 4.921852 6.964625 6.397319 6.304514 8.491815 9.262057 10.408461 9.118959 11.286199 10.120860 11.203917 3.083481 0.000000 7.191464 14.422467 2.685745 2.709552 4.168031 2.131227 4.013486 2.838028 4.439179 13.658634 2.177550 2.807065 1.109554 3.355408 2.172878 2.774965 5.578264 6.821796 5.837255 8.205925 8.018276 7.198503 9.661983 10.532774 11.823076 10.281255 12.738578 11.334439 12.565968 3.086906 2.585872 0.000000 4.906223 11.478751 2.122531 4.107326 2.741613 4.330838 4.248830 5.047534 2.104370 11.421348 2.760639 2.201261 3.273489 1.115067 2.597445 3.966710 2.724066 4.019989 2.850232 5.108070 5.038063 4.150180 6.525136 7.673174 8.818538 7.887877 9.953368 9.149665 10.156727 2.568497 3.106165 3.960463 0.000000 6.962055 13.078526 2.137130 4.122810 4.329165 2.742644 2.737068 3.095074 3.944325 12.783628 2.728310 3.256140 2.184221 2.655632 1.116389 2.145464 4.520808 5.936714 4.139522 6.579324 6.823830 5.322724 7.876787 9.052529 10.320262 9.111794 11.445187 10.379999 11.528118 2.515746 3.933205 3.093697 2.308523 0.000000 2.521839 10.404426 3.140184 4.813581 2.625206 6.075641 5.803761 6.526245 1.022418 10.028578 4.026226 2.516895 4.678126 2.099762 4.393791 5.564731 2.080055 2.623931 3.374036 4.829854 4.020605 4.541615 6.335262 7.008007 8.051391 6.980206 8.918277 7.976240 8.933513 4.475199 2.515650 4.717143 2.880360 4.745144 0.000000 8.172756 15.913185 4.725702 0.991604 3.767085 2.477470 6.348712 5.093952 5.678907 15.560623 2.002597 3.260017 2.602244 4.503103 4.053772 5.081575 6.953450 8.097310 7.388827 9.699173 9.377464 8.770590 11.174904 12.193342 13.353160 12.196287 14.376266 13.318760 14.411877 2.408742 3.488370 2.893044 4.722813 4.299300 5.737937 0.000000 5.475085 13.494996 4.445605 2.378801 0.993202 4.861590 7.028130 6.776041 3.803912 13.419351 2.546574 1.992353 4.004342 3.282167 4.722885 6.178438 5.058823 5.810409 5.958513 7.791430 7.133930 7.251457 9.264631 10.176767 11.146562 10.333139 12.130921 11.397120 12.295527 2.825690 2.435134 4.284064 3.587113 4.859462 3.475572 3.281864 0.000000 9.129829 15.871990 4.064370 3.740428 5.710290 0.994636 4.058941 2.189859 6.162107 15.242373 3.257680 4.509807 1.997100 4.845480 2.746702 2.725837 7.104874 8.478189 6.980384 9.444811 9.535968 8.229271 10.792011 11.835544 13.154241 11.681045 14.175656 12.832038 14.080902 3.531344 4.692616 2.331451 4.972059 3.115405 6.650120 3.298964 5.747380 0.000000 4.976986 9.929666 2.509425 6.241338 4.927401 5.757568 3.384630 5.191415 2.711711 9.669970 4.828242 4.195730 4.690126 2.664752 3.341360 3.936539 2.172345 3.412629 1.093599 3.454837 3.913990 2.176876 4.742407 5.873052 7.162456 5.969487 8.275586 7.280587 8.384188 4.785441 4.695234 5.150894 2.439106 3.184293 3.720695 6.800114 5.848713 6.053306 0.000000 2.905014 5.718229 6.534834 9.374459 6.888831 10.103977 8.097700 9.806389 4.622181 5.882922 8.348229 7.000286 8.778263 5.898304 7.856633 8.623951 3.461999 2.164041 3.916726 2.185006 1.094474 3.428291 2.777525 2.839475 3.496364 3.272597 4.345244 4.180160 4.687307 8.454007 7.174000 8.947897 6.026318 7.887260 4.706998 10.243888 7.808652 10.555107 5.007704 0.000000 5.715892 8.083285 4.958459 8.677426 7.040985 8.139452 5.102994 7.271330 4.636106 8.106004 7.270464 6.553570 7.158364 5.019073 5.743953 6.051949 3.446720 3.876967 2.163872 2.174453 3.425136 1.096815 2.769136 4.048626 5.286734 4.413232 6.481433 5.803960 6.757377 7.109672 7.037554 7.612152 4.674665 5.453969 5.498942 9.246829 8.013064 8.373217 2.491880 4.341189 0.000000 6.230106 5.895844 7.078531 10.728048 8.750731 10.444380 7.325719 9.531346 6.253864 6.248392 9.382884 8.468502 9.386210 6.981953 8.022262 8.328110 4.872649 4.585526 4.027791 2.147437 3.445648 2.621568 1.108933 2.167509 3.181507 2.965454 4.396566 4.255758 4.886311 9.249114 8.869674 9.762701 6.720575 7.782488 6.902900 11.382094 9.743058 10.695566 4.703511 3.823359 2.365257 0.000000 5.629410 5.221788 7.570065 10.764605 8.459345 10.900856 8.352979 10.413670 6.240481 6.246844 9.515387 8.475789 9.798432 7.112308 8.585668 9.168777 4.870739 4.241926 4.402098 2.163861 2.973871 3.165487 1.108801 2.152439 2.612474 3.458740 4.012527 4.617346 4.884624 9.324493 8.935119 10.218962 6.805003 8.289873 6.725337 11.490631 9.430527 11.297150 5.279323 3.034634 3.352855 1.768447 0.000000 8.516820 13.208941 3.712810 6.953223 7.353952 4.896503 0.996529 2.407437 5.863221 12.278316 5.755491 6.011501 4.488025 5.142188 3.290029 1.960053 5.991024 7.245392 5.209439 7.221369 7.787908 5.933857 8.229591 9.107303 10.509434 8.741995 11.417957 9.829396 11.164101 5.971666 6.132606 4.615567 5.245197 3.631880 6.697832 7.040296 7.942182 4.429300 4.248233 8.822719 5.694090 7.819435 8.986872 0.000000 6.688955 2.906680 9.587749 12.761118 10.313527 13.080343 10.415850 12.491420 8.063669 4.619998 11.586258 10.413015 11.896799 9.124069 10.724244 11.267563 6.717464 5.746146 6.487306 4.034667 4.364676 5.283877 2.774607 2.185843 1.095392 3.431065 2.162484 3.911035 3.461230 11.483233 10.741659 12.209060 8.955371 10.530219 8.361457 13.550177 11.261241 13.464243 7.437796 3.818568 5.505570 3.388158 2.368030 10.985541 0.000000 5.437886 5.720412 6.869739 10.670937 8.797668 10.592980 7.326125 9.347645 5.981870 4.624525 9.464945 8.344045 9.330433 6.995847 8.100406 8.264190 4.768159 4.221131 4.444589 2.884784 3.299579 3.569451 2.776731 2.176279 3.423374 1.096166 3.880464 2.163469 3.454771 9.682384 8.363235 9.363155 7.211076 8.274139 6.387155 11.409857 9.751166 10.739972 5.197076 3.424128 3.866226 2.997478 3.828722 7.714286 4.343473 0.000000 6.816951 4.980202 9.009781 12.673997 10.764037 12.757615 9.483563 11.389027 8.008419 2.697483 11.577950 10.360799 11.439338 9.145518 10.305707 10.398696 6.915279 6.118546 6.834359 5.154625 5.208032 6.030172 4.744966 3.455728 3.912662 2.173028 3.414829 1.096759 2.177735 11.907712 10.210684 11.320996 9.496209 10.599475 8.204656 13.457454 11.670760 12.863889 7.605725 4.874296 6.335017 5.047187 5.587442 9.765871 5.007789 2.489317 0.000000 8.767259 2.582126 12.118734 15.490182 13.194495 15.884860 12.835294 14.810150 10.682735 1.016935 14.437041 13.111952 14.547983 11.939175 13.444339 13.733745 9.500526 8.378274 9.524876 7.289939 7.218395 8.518317 6.372194 4.866200 4.068809 4.559542 2.670373 3.379096 2.092054 14.648651 13.062677 14.527115 12.153813 13.592656 10.753825 16.341808 14.092233 16.115233 10.457397 6.438373 8.821059 6.839824 6.663587 13.203972 4.758259 5.510524 3.709545 0.000000 8.425475 4.062191 11.366873 14.855439 12.760779 15.136142 11.959801 13.859938 10.132462 1.014894 13.816358 12.517521 13.789033 11.362238 12.699177 12.860281 9.030162 8.020790 9.058046 7.084843 7.003910 8.169798 6.390940 4.881636 4.575772 4.081231 3.375788 2.684271 2.097316 14.132197 12.356806 13.664154 11.694818 12.966191 10.208963 15.685508 13.647057 15.284740 9.914743 6.364523 8.481438 6.784258 6.950374 12.250246 5.515099 4.786178 2.487285 1.753765 0.000000 C19H20Cl2N2O6 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 0 423.1190999999997 AuxInfo=1/0/N:26,22,28,19,23,25,21,24,20,27,18,29,17,11,13,12,15,14,16,2,1,10,9,4,6,5,7,8,3/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,19.3,28.1/rA:49ClClOOOOOO1NNCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s4;s5s11;s6s11;s3s9s12;s3s13;s7s8s15;s9;s1s17;s17;;s18s20;s19s20;s20;s23;s24;s24;s2s25;s26;s10s27s28;s11;s12;s13;s14;s15;s9;s4;s5;s6;s19;s21;s22;s23;s23;s7;s25;s26;s28;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3224213 0.0456828 0.0422287 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24753 NPrTT= 124918 LenC2= 17752 LenP2D= 53193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.60D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 308 310 311 311 311 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -2214.67807346773 -2214.64050641782 0.037567049918 -2215.07301018676 -0.432503768946 -2214.88929367781 0.183716508954 -2215.19739847987 -0.308104802065 -2215.21212851592 -0.014730036044 -2215.21421033906 -0.002081823147 -2215.21484420974 -0.000633870678 -2215.21487710329 -0.000032893548 -2215.21505005107 -0.000172947780 -2215.21505578433 -0.000005733258 -2215.21505140019 0.000004384138 -2215.21505807427 -0.000006674083 -2215.21505838001 -0.000000305734 -2215.21505838939 -0.000000009381 -2215.21505838962 -0.000000000236 -2215.21505838966 -0.000000000042 -2215.21505838971 -0.000000000042 -2215.21505839 18 2.206598939614e+03 -1.108871018806e+04 3.729656521586e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382516 IEndB= 382516 NGot= 939524096 MDV= 939278283 LenX= 939278283 LenY= 939158126 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523256 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.66D-14 1.00D-09 XBig12= 7.01D+02 9.65D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.66D-14 1.00D-09 XBig12= 2.12D+02 3.63D+00. 147 vectors produced by pass 2 Test12= 2.66D-14 1.00D-09 XBig12= 5.67D-01 6.71D-02. 147 vectors produced by pass 3 Test12= 2.66D-14 1.00D-09 XBig12= 4.91D-04 1.70D-03. 123 vectors produced by pass 4 Test12= 2.66D-14 1.00D-09 XBig12= 8.18D-08 1.79D-05. 18 vectors produced by pass 5 Test12= 2.66D-14 1.00D-09 XBig12= 7.15D-12 3.21D-07. 3 vectors produced by pass 6 Test12= 2.66D-14 1.00D-09 XBig12= 3.30D-15 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 732 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.051 -18.316 227.235 -1.311 -5.628 194.225 635.997 -54.779 406.541 -10.919 -23.595 385.683 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8159.900S 2017-08-27T06:29:16.000+02:00 -100.70326 -100.70203 -18.84079 -18.80016 -18.78923 -18.78146 -18.77982 -18.77276 -14.02589 -14.01133 -10.06948 -10.00402 -9.99134 -9.97666 -9.97385 -9.97335 -9.96109 -9.95974 -9.95921 -9.95523 -9.91321 -9.91032 -9.90979 -9.90947 -9.90635 -9.90603 -9.90560 -9.90517 -9.90300 -9.18221 -9.18098 -7.00765 -7.00637 -6.99442 -6.99408 -6.99324 -6.99289 -1.05084 -0.97377 -0.96868 -0.95556 -0.94790 -0.93264 -0.87311 -0.85148 -0.79871 -0.78675 -0.76412 -0.75313 -0.73698 -0.72677 -0.70276 -0.67433 -0.66635 -0.66160 -0.64276 -0.61886 -0.59766 -0.58227 -0.56048 -0.55715 -0.54810 -0.53990 -0.51773 -0.51209 -0.49173 -0.48759 -0.48223 -0.48094 -0.47859 -0.46497 -0.45581 -0.44412 -0.44205 -0.42622 -0.42427 -0.41943 -0.41109 -0.40298 -0.40067 -0.39593 -0.39000 -0.38371 -0.37862 -0.37713 -0.37379 -0.37139 -0.36149 -0.35777 -0.35509 -0.34610 -0.33205 -0.32974 -0.32144 -0.31336 -0.30956 -0.30551 -0.30430 -0.30140 -0.29510 -0.28720 -0.28628 -0.27571 -0.27167 -0.27103 -0.26563 -0.26203 -0.25342 -0.24414 -0.23534 -0.22886 -0.22097 -0.21757 -0.18401 -0.17281 -0.08993 -0.04439 -0.03513 -0.02988 -0.02243 -0.01594 -0.01365 0.00352 0.01712 0.03861 0.05798 0.06313 0.06775 0.07703 0.07950 0.09221 0.09482 0.09881 0.10609 0.10944 0.11254 0.11413 0.11976 0.12268 0.12467 0.12825 0.14206 0.14427 0.14946 0.15018 0.15348 0.15519 0.15929 0.16761 0.17119 0.17198 0.17986 0.18078 0.19574 0.19695 0.20821 0.21413 0.21869 0.22660 0.23122 0.23915 0.24159 0.24996 0.25233 0.25816 0.26615 0.27303 0.27917 0.28865 0.29064 0.29608 0.30156 0.31041 0.31695 0.32106 0.32435 0.33013 0.33777 0.34005 0.34382 0.34697 0.35240 0.35508 0.35725 0.36182 0.36886 0.37286 0.37954 0.37990 0.38561 0.39401 0.39613 0.39848 0.40154 0.40904 0.40980 0.41373 0.41896 0.42167 0.42694 0.43013 0.43690 0.43967 0.44651 0.44880 0.46015 0.46253 0.47388 0.47424 0.47735 0.48899 0.49735 0.50749 0.51040 0.51918 0.53349 0.54088 0.54608 0.54882 0.55504 0.56677 0.58896 0.59296 0.59925 0.60253 0.61237 0.62359 0.62989 0.63247 0.64345 0.64700 0.65359 0.66694 0.67335 0.68188 0.69072 0.69791 0.70300 0.70979 0.71580 0.72148 0.73257 0.75722 0.75994 0.76643 0.77398 0.79618 0.80101 0.80705 0.81400 0.82051 0.82927 0.83644 0.83871 0.85564 0.86385 0.86682 0.87519 0.88885 0.89182 0.90043 0.90791 0.92000 0.92225 0.93078 0.94326 0.95993 0.97300 0.97510 0.98140 0.99737 1.01012 1.01459 1.02279 1.03538 1.04088 1.04645 1.06824 1.07342 1.08300 1.09717 1.11137 1.13563 1.14624 1.14829 1.16550 1.16721 1.17856 1.20020 1.20473 1.22532 1.27668 1.28819 1.31785 1.34855 1.36114 1.38156 1.39187 1.43974 1.45419 1.46031 1.47594 1.55415 1.57496 1.67301 1.69349 1.75000 1.76036 1.78488 5.87885 5.88009 5.91507 5.91611 5.92636 5.93318 8.82228 8.85238 22.26782 22.34498 22.36932 22.46039 22.53187 22.53920 22.55052 22.57384 22.58253 22.59943 22.62675 22.64503 22.64694 22.65301 22.69268 22.71715 22.72941 22.78594 22.79337 31.49101 31.53911 41.42967 41.46860 41.50005 41.53351 41.54340 41.54582 217.72424 217.75726 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 Cl Cl O O O O O O N N 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 -0.077789 -0.088786 -0.242828 -0.466603 -0.450495 -0.462085 -0.377029 -0.250480 -0.406734 -0.682066 -0.151745 -0.172512 -0.183161 -0.050370 -0.079092 0.148350 0.538711 -0.363003 -0.321192 0.545767 -0.381573 -0.496347 -0.718615 0.543915 -0.485374 -0.376096 -0.306373 -0.381317 0.568142 0.230265 0.237411 0.252790 0.234039 0.244856 0.334283 0.371808 0.371961 0.378508 0.278970 0.270282 0.232426 0.225789 0.228645 0.390959 0.254692 0.243595 0.220228 0.317192 0.308081 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl O O O O O O N N C C C C C C C C C C C C C C C C C C C -0.077789 -0.088786 -0.242828 -0.094795 -0.078533 -0.083577 0.013929 -0.250480 -0.072451 -0.056793 0.078520 0.064900 0.069629 0.183669 0.165764 0.148350 0.538711 -0.363003 -0.042222 0.545767 -0.111291 -0.263921 -0.264180 0.543915 -0.230682 -0.132501 -0.306373 -0.161090 0.568142 0.00000 -5.24792854e-01 1.46623737e+00 3.99971035e-01 4.13051170e+02 -1.83163535e+01 2.27234839e+02 -1.31067055e+00 -5.62797920e+00 1.94225176e+02 -10.7501 -3.6111 -0.0020 -0.0008 0.0011 0.8734 5.6216 12.8197 20.6276 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.5314 12.8030 20.5810 28.7134 35.4223 40.1994 52.9890 69.5039 105.0289 113.7720 120.7203 129.4180 133.4344 166.3837 170.0620 172.8260 194.7255 209.7744 223.4517 240.7701 257.7953 271.7937 275.6428 299.1639 325.1392 330.7002 349.1859 366.1947 369.2438 380.8510 383.0112 401.4061 409.5079 427.7766 433.9279 435.0306 451.3254 451.6629 458.5165 471.0851 482.5610 505.3759 520.3014 526.5041 550.6898 555.1624 562.1204 570.9904 584.0415 620.5659 623.0425 651.2036 670.4834 679.0365 709.3336 712.4886 721.7478 774.9150 805.1409 813.7230 824.8204 846.2555 861.1320 869.3301 878.5880 890.8639 907.1593 938.7777 948.5271 961.1271 963.7503 980.6242 995.9472 1015.8438 1026.7516 1032.7462 1039.7899 1048.2469 1060.5928 1066.3486 1078.4419 1112.2151 1142.2873 1158.1016 1172.4446 1184.7609 1195.4277 1199.2008 1214.5675 1221.4542 1225.7859 1232.6562 1252.8477 1269.2606 1281.3393 1284.5598 1295.3612 1310.5932 1315.5906 1326.3406 1329.0498 1332.0487 1343.1458 1365.6722 1368.9269 1380.3431 1381.0001 1393.7330 1407.3736 1415.4895 1420.4062 1459.9412 1477.1121 1514.9745 1523.8363 1562.1956 1573.1888 1616.9536 1626.1554 1630.5387 1645.1949 2915.7380 2917.7468 2957.8309 2964.3254 2973.6543 3006.0310 3008.3895 3120.4324 3124.2352 3143.2662 3147.5007 3154.7536 3164.3687 3505.0903 3509.9036 3531.5481 3537.6424 3557.0569 3560.3610 3704.3953 7.8253 9.3306 7.5809 7.5694 7.2404 7.6394 9.0789 6.8727 7.4800 6.5432 5.4843 7.9744 10.4274 6.1856 5.6519 6.2790 5.0419 5.5370 4.0872 5.5355 4.5011 4.8208 5.2987 6.2274 3.3224 4.9566 3.6753 2.7155 1.7493 8.2995 5.5676 4.2949 4.5867 2.4020 1.8184 1.4499 1.2533 1.2750 3.3707 2.6080 2.0758 3.5243 4.6945 6.5236 2.8892 1.1800 3.1359 3.6510 3.7280 4.3796 1.5894 4.2830 6.8445 6.2134 4.2016 3.7373 4.0605 3.3890 3.9983 1.4807 1.6373 6.1907 3.8455 1.4077 4.1505 1.8010 7.0921 1.5092 1.3765 5.4886 1.7492 8.1900 4.4293 2.1598 3.0797 4.9243 1.8050 2.3035 2.7475 3.2490 2.5982 2.3271 1.5259 1.2200 1.3532 1.1875 1.7086 2.1378 1.7346 1.1518 1.2305 1.2859 1.2829 1.4853 1.5159 1.3191 2.1127 1.2771 1.2885 1.4372 1.8971 2.2488 1.3533 1.9484 2.9658 3.9089 1.8433 1.4415 1.9558 4.0103 4.2285 1.1750 1.7888 3.4029 3.1004 6.5954 4.4165 1.4779 8.7898 6.8304 3.2099 1.0831 1.0802 1.0816 1.0597 1.0848 1.0854 1.1002 1.0871 1.0895 1.0941 1.0945 1.0922 1.0945 1.0643 1.0651 1.0765 1.0656 1.0452 1.0656 1.1037 0.0001 0.0009 0.0019 0.0037 0.0054 0.0073 0.0150 0.0196 0.0486 0.0499 0.0471 0.0787 0.1094 0.1009 0.0963 0.1105 0.1126 0.1436 0.1202 0.1891 0.1762 0.2098 0.2372 0.3284 0.2069 0.3194 0.2640 0.2146 0.1405 0.7093 0.4812 0.4077 0.4532 0.2590 0.2017 0.1617 0.1504 0.1532 0.4175 0.3410 0.2848 0.5303 0.7488 1.0655 0.5162 0.2143 0.5838 0.7013 0.7492 0.9937 0.3635 1.0701 1.8129 1.6880 1.2456 1.1178 1.2462 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