Gaussian 09 GINC-KIMIK2035 CBGUSER 000107845 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 288.2121999999998 0 1 AuxInfo=1/0/N:23,13,16,20,11,18,8,9,14,12,19,21,17,22,15,10,6,4,7,5,2,3,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:47OO1O1CCCCCCC3CC3CC3C3CC3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s7s8;s6;s6;s5;s5;s10s12;s10;s11;s15s16;s15;s17;s18;s1s2;s3s19s20;s21;s4;s6;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s13;s14;s16;s16;s18;s18;s19;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14753.inp" -scrdir="/scratch/" chk=000107845.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 000107845 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 16 17 18 18 18 19 19 20 20 20 21 23 23 23 7 21 21 22 5 6 8 24 7 12 13 10 11 25 9 26 9 27 28 29 30 14 15 16 31 32 14 33 34 35 36 37 17 18 17 38 39 19 20 40 41 22 42 22 43 44 23 45 46 47 1.4156 1.3702 1.2236 1.2286 1.5465 1.5289 1.5225 1.1054 1.54 1.5053 1.5479 1.544 1.5316 1.098 1.5454 1.0995 1.541 1.0947 1.0955 1.0959 1.0958 1.4728 1.3585 1.5232 1.0963 1.0982 1.3464 1.0865 1.0955 1.0944 1.0971 1.0838 1.4739 1.5181 1.5081 1.0975 1.0967 1.3439 1.523 1.0987 1.0921 1.4815 1.085 1.5064 1.0958 1.0954 1.4987 1.0928 1.0928 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 7 5 5 5 6 6 8 4 4 4 7 7 12 4 4 4 10 10 11 1 1 1 5 5 9 4 4 4 9 9 27 7 7 7 8 8 29 6 6 14 6 6 6 16 16 31 5 5 14 5 5 5 34 34 35 10 10 12 10 10 17 11 11 11 17 17 38 15 15 16 15 15 15 20 20 40 17 17 22 18 18 18 22 22 43 1 1 2 3 3 19 21 21 21 45 45 46 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 21 6 8 24 8 24 24 7 12 13 12 13 13 10 11 25 11 25 25 5 9 26 9 26 26 9 27 28 27 28 28 8 29 30 29 30 30 14 15 15 16 31 32 31 32 32 14 33 33 34 35 36 35 36 36 12 37 37 17 18 18 17 38 39 38 39 39 16 19 19 20 40 41 40 41 41 22 42 42 22 43 44 43 44 44 2 23 23 19 20 20 45 46 47 46 47 47 116.0266 111.3791 103.4991 108.8028 120.7795 106.4651 105.3839 98.6514 107.7103 115.376 117.4323 110.9397 106.897 108.5425 112.0103 109.5104 112.6564 107.2519 106.7201 113.012 111.1879 108.7916 103.8441 109.8605 110.0662 103.2775 112.154 111.6534 111.4561 110.66 107.6697 106.4195 112.7536 110.4014 110.2724 109.6747 107.3218 115.0933 121.2732 123.617 109.3825 110.1036 110.7283 109.4492 110.1114 107.0338 122.1961 118.333 119.402 112.2861 112.6154 110.8521 107.2773 106.4255 107.0322 124.3191 119.0586 116.6204 121.2096 125.0623 113.7169 110.053 110.1386 108.9054 109.3641 111.392 106.9385 117.3016 123.2577 119.4204 112.644 107.9272 113.1381 109.225 107.1476 106.544 121.1587 121.9638 116.8087 110.6807 111.2402 109.3416 108.388 108.6667 108.4574 125.8322 110.1108 124.057 120.1792 122.1422 117.5561 109.7687 109.7826 109.3861 110.6472 108.6026 108.6226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 21 21 21 7 7 6 6 6 8 8 8 24 24 24 5 5 5 8 8 8 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 12 12 12 13 13 13 4 4 7 7 13 13 4 4 4 7 7 7 12 12 12 4 4 11 11 25 25 4 4 4 10 10 10 25 25 25 1 1 1 5 5 5 26 26 26 4 4 4 27 27 27 28 28 28 6 6 15 15 6 6 14 14 6 6 6 31 31 31 32 32 32 5 5 33 33 10 10 18 18 10 10 10 17 17 17 11 11 38 38 39 39 15 15 16 16 15 15 15 40 40 40 41 41 41 17 17 42 42 18 18 43 43 44 44 1 1 1 2 2 2 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 7 7 7 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 5 9 26 2 23 7 12 13 7 12 13 7 12 13 10 11 25 10 11 25 10 11 25 9 27 28 9 27 28 9 27 28 1 9 26 1 9 26 1 9 26 14 33 14 33 14 33 34 35 36 34 35 36 34 35 36 14 15 14 15 14 15 16 31 32 16 31 32 16 31 32 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 12 37 12 37 17 18 17 18 17 38 39 17 38 39 17 38 39 10 37 10 37 16 19 16 19 20 40 41 20 40 41 15 19 15 19 15 19 22 42 22 42 22 43 44 22 43 44 22 43 44 3 20 3 20 3 19 3 19 3 19 45 46 47 45 46 47 176.7439 60.4196 -60.9527 0.0167 179.9748 -179.6772 -57.1449 62.1409 49.0883 171.6206 -69.0936 -62.6236 59.9087 179.1945 61.4867 -173.496 -55.3028 -176.8481 -51.8308 66.3624 -56.9789 68.0384 -173.7684 -36.6719 -156.7959 82.2567 -162.0766 77.7994 -43.1479 77.5228 -42.6012 -163.5486 -162.6255 -42.0221 75.671 82.1816 -157.215 -39.5219 -41.1344 79.4689 -162.838 27.1965 -155.8428 137.2971 -45.7421 -97.3574 79.6033 -63.9526 57.2752 177.1577 -175.0381 -53.8104 66.0721 55.7808 177.0086 -63.1089 -34.3473 144.2291 -158.983 19.5934 83.8834 -97.5402 -171.7043 67.9878 -50.1793 -48.9919 -169.2998 72.5331 68.4566 -51.8513 -170.0184 142.6353 21.6183 -98.4122 20.8096 -100.2074 139.7621 -96.7407 142.2423 22.2118 9.6611 132.2553 -109.7658 130.2617 -107.1441 10.8348 -109.9534 12.6407 130.6196 5.6848 -174.8296 -172.8541 6.6315 -0.2347 178.47 178.2172 -3.0782 60.1418 -60.5093 -177.4845 -179.151 60.1979 -56.7773 -61.7549 177.594 60.6188 -2.2102 178.2927 -179.1395 1.3634 12.046 -166.3062 -166.7959 14.8519 137.8202 -101.5196 16.107 -43.3898 77.2704 -165.1031 -42.286 136.1321 78.8301 -102.7517 -163.1784 15.2397 3.8619 -179.2514 -174.4571 2.4296 52.7851 -67.7769 172.4595 -67.1282 172.3097 52.5462 177.8352 57.2731 -62.4904 -176.9382 7.0003 6.021 -170.0405 149.1158 -34.9053 -88.6386 87.3403 29.0368 -154.9843 60.7207 -61.1136 179.7871 -119.3203 118.8454 -0.2539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 14916 LenP2D= 47230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.87D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00260 0.00322 0.00600 0.00780 0.00782 0.00821 0.00902 0.00982 0.01035 0.01138 0.01413 0.01471 0.01611 0.01800 0.02012 0.02037 0.02091 0.02111 0.02239 0.02853 0.03134 0.03337 0.03454 0.03645 0.04026 0.04201 0.04345 0.04494 0.04571 0.04702 0.04781 0.05105 0.05161 0.05226 0.05322 0.05481 0.05550 0.05596 0.05618 0.05885 0.06040 0.06101 0.06224 0.06351 0.06850 0.07100 0.07133 0.07378 0.07395 0.07434 0.07815 0.07933 0.09143 0.09217 0.09426 0.09499 0.09982 0.11010 0.11475 0.12047 0.13508 0.14657 0.15684 0.15862 0.15972 0.15997 0.16006 0.16030 0.16053 0.16095 0.16537 0.16675 0.17528 0.18914 0.18997 0.20166 0.21377 0.21830 0.22741 0.23177 0.23824 0.24550 0.24903 0.25125 0.25722 0.26218 0.26883 0.27066 0.27842 0.28137 0.28245 0.28501 0.28792 0.29156 0.29747 0.30012 0.30783 0.31240 0.31475 0.32553 0.32921 0.33134 0.33402 0.33775 0.33836 0.33897 0.33926 0.33962 0.34014 0.34064 0.34106 0.34117 0.34159 0.34173 0.34190 0.34215 0.34219 0.34258 0.34347 0.34397 0.34520 0.34528 0.34569 0.35028 0.35336 0.35524 0.36378 0.42493 0.49874 0.52614 0.52991 0.54237 0.86190 0.93257 RFO step: Lambda=-2.82117658D-07. 1 2 3 0.00155468 0.00000145 0.00000000 0.00000101 0.00000050 0.00000050 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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1.92682 1.80262 1.95729 1.94121 1.95321 1.93879 1.87205 1.84309 1.90965 1.92875 1.94501 1.96356 1.87403 2.03581 2.11610 2.13127 1.91009 1.91761 1.91856 1.92372 1.91795 1.87572 2.11230 2.07197 2.09737 1.93687 1.95386 1.91335 1.89669 1.88414 1.87664 2.16920 2.05880 2.05516 2.11060 2.15277 2.01756 1.93176 1.89407 1.94476 1.90634 1.92063 1.86455 2.06617 2.12331 2.09358 1.97535 1.88675 1.94898 1.89074 1.89737 1.86027 2.15785 2.09842 2.02556 1.95890 1.91602 1.94130 1.87365 1.90098 1.86964 2.14993 1.92575 2.20750 2.13479 2.12873 2.01786 1.92219 1.92358 1.91474 1.87186 1.91564 1.91543 -2.80840 1.43151 -0.69459 -0.01082 3.12989 -3.13392 -0.99395 1.11504 0.84700 2.98697 -1.18723 -1.11504 1.02493 3.13392 1.03080 -3.06817 -1.00105 -3.11177 -0.92756 1.13956 -0.98448 1.19973 -3.01633 -0.62393 -2.72994 1.45689 -2.82977 1.34741 -0.74895 1.32920 -0.77680 -2.87316 -2.86880 -0.74177 1.33746 1.39030 -2.76585 -0.68662 -0.78514 1.34189 -2.86206 0.48123 -2.72012 2.40728 -0.79406 -1.68549 1.39636 -1.10924 1.01327 3.09427 -3.02104 -0.89853 1.18248 1.00031 3.12283 -1.07935 -0.55099 2.58748 -2.75219 0.38628 1.48651 -1.65820 -3.05522 1.11346 -0.94726 -0.90155 -3.01605 1.20641 1.14951 -0.96500 -3.02572 2.48133 0.38599 -1.67396 0.37861 -1.71673 2.50650 -1.70616 2.48169 0.42173 0.14991 2.22186 -1.95540 2.25869 -1.95254 0.15338 -1.93258 0.13937 2.24529 0.06156 -3.07262 -3.07688 0.07213 0.03078 3.09716 -3.11411 -0.04773 1.02688 -1.06481 -3.11306 3.13768 1.04599 -1.00226 -1.08145 3.11005 1.06180 -0.02883 3.10536 -3.10981 0.02438 0.09939 -3.05956 -2.97254 0.15170 2.56324 -1.62564 0.41532 -0.64988 1.44441 -2.79781 -0.63412 2.52452 1.45020 -1.67434 -2.79133 0.36731 0.13215 -3.06766 -3.02707 0.05631 0.86970 -1.21254 3.00450 -1.22232 2.97863 0.91248 3.04589 0.96366 -1.10249 -3.09415 0.11087 0.10343 -2.97473 2.60140 -0.60338 -1.57491 1.50350 0.44388 -2.76090 1.03337 -1.02847 -3.13946 -2.10914 2.11220 0.00122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000022 0.008857 0.001555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.677715e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 16 17 18 18 18 19 19 20 20 20 21 23 23 23 7 21 21 22 5 6 8 24 7 12 13 10 11 25 9 26 9 27 28 29 30 14 15 16 31 32 14 33 34 35 36 37 17 18 17 38 39 19 20 40 41 22 42 22 43 44 23 45 46 47 1.4898 1.4021 1.2513 1.272 1.5614 1.5396 1.5494 1.1132 1.5506 1.5114 1.5601 1.5449 1.5416 1.1131 1.5626 1.1061 1.5704 1.1036 1.1063 1.1049 1.1021 1.47 1.3948 1.5424 1.1061 1.1084 1.3737 1.0982 1.1033 1.1044 1.1029 1.0953 1.47 1.5293 1.5205 1.1109 1.1046 1.3851 1.5464 1.1107 1.1021 1.4694 1.0972 1.5296 1.1095 1.1038 1.5135 1.1038 1.1038 1.0993 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 7 5 5 5 6 6 8 4 4 4 7 7 12 4 4 4 10 10 11 1 1 1 5 5 9 4 4 4 9 9 27 7 7 7 8 8 29 6 6 14 6 6 6 16 16 31 5 5 14 5 5 5 34 34 35 10 10 12 10 10 17 11 11 11 17 17 38 15 15 16 15 15 15 20 20 40 17 17 22 18 18 18 22 22 43 1 1 2 3 3 19 21 21 21 45 45 46 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 21 6 8 24 8 24 24 7 12 13 12 13 13 10 11 25 11 25 25 5 9 26 9 26 26 9 27 28 27 28 28 8 29 30 29 30 30 14 15 15 16 31 32 31 32 32 14 33 33 34 35 36 35 36 36 12 37 37 17 18 18 17 38 39 38 39 39 16 19 19 20 40 41 40 41 41 22 42 42 22 43 44 43 44 44 2 23 23 19 20 20 45 46 47 46 47 47 116.3926 111.8053 103.8375 106.1238 120.8795 106.4579 106.8196 98.4992 108.4762 113.8621 117.3102 110.1735 108.4213 108.6424 113.5279 108.075 111.8586 107.5652 106.93 110.6697 112.7665 107.3247 104.8388 110.8859 110.4063 103.2825 112.145 111.2271 111.9067 111.0888 107.2562 105.6046 109.4232 110.515 111.437 112.4915 107.3733 116.6352 121.2443 122.1202 109.449 109.8702 109.9281 110.2147 109.8877 107.4687 121.0304 118.7146 120.1656 110.977 111.9556 109.6305 108.6658 107.9475 107.5221 124.2835 117.9678 117.7473 120.9382 123.341 115.592 110.6885 108.5352 111.4085 109.2335 110.0408 106.8241 118.3806 121.6697 119.9423 113.1872 108.1034 111.6667 108.3353 108.7081 106.5773 123.6254 120.2361 116.0605 112.2393 109.7849 111.216 107.3614 108.9074 107.1291 123.1977 110.3352 126.4671 122.3089 121.9699 115.6169 110.1413 110.2186 109.7067 107.2665 109.7397 109.734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 21 21 21 7 7 6 6 6 8 8 8 24 24 24 5 5 5 8 8 8 24 24 24 5 5 5 6 6 6 24 24 24 4 4 4 12 12 12 13 13 13 4 4 7 7 13 13 4 4 4 7 7 7 12 12 12 4 4 11 11 25 25 4 4 4 10 10 10 25 25 25 1 1 1 5 5 5 26 26 26 4 4 4 27 27 27 28 28 28 6 6 15 15 6 6 14 14 6 6 6 31 31 31 32 32 32 5 5 33 33 10 10 18 18 10 10 10 17 17 17 11 11 38 38 39 39 15 15 16 16 15 15 15 40 40 40 41 41 41 17 17 42 42 18 18 43 43 44 44 1 1 1 2 2 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 7 7 7 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 18 18 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 5 9 26 2 23 7 12 13 7 12 13 7 12 13 10 11 25 10 11 25 10 11 25 9 27 28 9 27 28 9 27 28 1 9 26 1 9 26 1 9 26 14 33 14 33 14 33 34 35 36 34 35 36 34 35 36 14 15 14 15 14 15 16 31 32 16 31 32 16 31 32 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 12 37 12 37 17 18 17 18 17 38 39 17 38 39 17 38 39 10 37 10 37 16 19 16 19 20 40 41 20 40 41 15 19 15 19 15 19 22 42 22 42 22 43 44 22 43 44 22 43 44 3 20 3 20 3 19 3 19 3 19 45 46 47 45 46 -161.0484 81.8755 -39.9288 -0.643 179.321 -179.5968 -56.9781 63.827 48.5016 171.1202 -68.0746 -63.9199 58.6987 179.5039 59.0777 -175.7915 -57.3546 -178.2799 -53.1491 65.2878 -56.3951 68.7357 -172.8274 -35.7283 -156.3892 83.5011 -162.1013 77.2378 -42.8719 76.1883 -44.4727 -164.5824 -164.3362 -42.478 76.6766 79.7008 -158.441 -39.2864 -44.952 76.9063 -163.9392 27.6003 -155.8331 137.9599 -45.4735 -96.514 80.0526 -63.5301 58.0794 177.3173 -173.0839 -51.4744 67.7635 57.3057 178.9152 -61.8469 -31.5617 148.2588 -157.6669 22.1535 85.1979 -94.9817 -175.0488 63.8022 -54.2674 -51.6604 -172.8094 69.121 65.8565 -55.2925 -173.3621 142.158 22.1021 -95.9319 21.6807 -98.3753 143.5908 -97.7956 142.1484 24.1144 8.5865 127.3105 -112.0413 129.4095 -111.8665 8.7817 -110.7384 7.9857 128.6339 3.5112 -176.0511 -176.3076 4.1301 1.7511 177.441 -178.4384 -2.7485 58.8168 -61.0512 -178.3961 179.757 59.8889 -57.4559 -61.9891 178.1428 60.7979 -1.6585 177.9047 -178.1756 1.3875 5.6747 -175.3166 -170.3334 8.6753 146.8812 -93.1138 23.8137 -37.2174 82.7876 -160.2849 -36.2964 144.6773 83.1522 -95.8741 -159.8748 21.0989 7.5743 -175.7661 -173.4322 3.2274 49.8209 -69.4994 172.115 -70.0515 170.6282 52.2426 174.5088 55.1885 -63.1971 -177.2891 6.357 5.9233 -170.4306 149.062 -34.5706 -90.2085 86.1589 25.4668 -158.1658 59.2353 -58.9282 -179.8676 -120.8022 121.0343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2121999999998 AuxInfo=1/0/N:23,13,16,20,11,18,8,9,14,12,19,21,17,22,15,10,6,4,7,5,2,3,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:47OO1O1CCCCCCC3CC3CC3C3CC3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s7s8;s6;s6;s5;s5;s10s12;s10;s11;s15s16;s15;s17;s18;s1s2;s3s19s20;s21;s4;s6;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s13;s14;s16;s16;s18;s18;s19;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310274 0.000000 10.725518 11.934173 0.000000 3.639794 4.850521 7.530371 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7.474372 6.059273 8.644728 8.510713 9.400983 4.709795 6.169758 6.420034 8.237244 5.081301 3.520406 5.456998 3.937420 2.201160 3.431895 1.103824 10.616336 2.156920 11.654207 6.762007 6.577314 8.402095 8.692836 8.931434 10.265116 9.887497 7.248138 6.049631 6.898175 7.683431 9.094454 8.741786 4.488323 5.943027 5.904009 2.471806 2.542988 4.318333 1.780714 0.000000 2.660250 3.179628 13.590437 6.274749 5.060552 7.534782 4.077402 5.983706 4.599563 7.991721 8.774020 5.749858 4.853819 7.119091 9.372930 10.016617 10.348640 10.136138 11.700199 11.489628 2.158624 12.321716 1.103818 6.619221 7.454926 4.558132 6.819303 6.175123 4.074124 4.912616 8.732430 9.017560 5.337967 5.868659 4.727749 4.196778 7.726664 9.970461 10.919516 10.435057 9.629259 12.460340 11.407047 12.149818 0.000000 2.659058 3.181644 12.985464 6.271767 4.885452 7.451683 4.070053 6.400465 5.113068 7.561885 8.813603 5.102123 4.932774 6.442070 8.875574 9.963074 10.031030 9.397955 11.317182 10.737148 2.159572 11.739779 1.103775 6.456774 7.483287 4.276427 7.271382 6.765206 4.931516 5.449273 8.993477 8.988529 4.402911 5.864403 5.198365 4.138566 6.833688 9.985214 10.935079 9.691238 8.740586 12.184898 10.647145 11.276735 1.777637 0.000000 3.338340 2.628089 14.058838 6.950246 5.807280 8.320618 4.596621 6.764210 5.265827 8.617287 9.520650 6.274680 6.024824 7.626218 9.955063 10.824587 11.016989 10.592597 12.320204 11.839936 2.149732 12.806712 1.099324 7.014536 8.454981 4.652526 7.459039 7.204904 5.019837 5.268823 9.581682 9.571091 5.718428 7.068336 6.052404 5.427319 8.116133 10.938477 11.708592 11.011648 9.951393 13.138782 11.619190 12.449969 1.801835 1.801737 0.000000 0.7171141 0.1107468 0.1028039 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= 264 265 265 265 265 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 17391 NPrTT= 88126 LenC2= 14827 LenP2D= 46811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.43D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 265 265 265 265 265 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1000.36397628117 -1000.53166280685 -0.167686525683 -1000.65960514464 -0.127942337788 -998.023100723215 2.636504421424 -1000.39484992834 -2.371749205125 -1000.68864005525 -0.293790126907 -1000.80979003616 -0.121149980917 -1000.85473492576 -0.044944889592 -1000.85605215398 -0.001317228224 -1000.85671773819 -0.000665584211 -1000.85678502978 -0.000067291586 -1000.85679146478 -0.000006435007 -1000.85700852167 -0.000217056888 -1000.85700878838 -0.000000266703 -1000.85700880973 -0.000000021350 -1000.85700927752 -0.000000467794 -1000.85700931162 -0.000000034103 -1000.85700931404 -0.000000002417 -1000.85700931409 -0.000000000055 -1000.85700931415 -0.000000000050 -1000.85700931417 -0.000000000021 -1000.85700931 21 9.972441643433e+02 -6.214464210289e+03 2.274870181484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82975754e+00 -1.06337124e-02 1.11031624e+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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010863442 0.018376716 0.020608212 -0.004786770 -0.018515745 -0.038767902 -0.060011703 0.003206549 -0.015583026 -0.004510980 -0.000995925 0.006928194 -0.003752799 0.010797560 -0.000400690 -0.002462430 0.001018464 -0.008014629 -0.021189052 -0.016230154 -0.007137484 -0.002712413 -0.008888662 0.002657815 -0.003210129 -0.011983807 -0.013141053 0.027903906 -0.003145273 0.002819713 0.003201178 0.001106624 0.004437109 0.021086763 -0.000676913 -0.001684105 0.001224156 -0.003205825 0.002820821 -0.022155930 -0.003291067 -0.000622565 -0.027246928 0.001995201 -0.003834590 -0.002866774 -0.003130611 -0.003762897 0.031982969 -0.009214604 0.008922449 0.011079693 0.002508593 -0.000056233 -0.022474850 0.019663116 -0.008759236 -0.002386312 0.002306251 0.006649838 0.022217568 0.019014508 0.024222136 0.035433848 -0.016941984 0.008596626 0.006806273 -0.000079155 -0.002401926 -0.000394929 0.006769968 -0.002568838 0.003208807 -0.001428736 0.008165469 -0.001369871 0.002098683 -0.005165846 -0.002332075 -0.004809457 -0.002831543 -0.001435443 -0.004467582 0.005771144 0.005982607 0.002380801 0.003124869 0.004932162 0.000338844 -0.002186377 0.004516618 -0.004971826 0.001091499 -0.000643520 0.001467547 -0.006260624 0.005153256 0.006760567 0.000813295 -0.006045479 0.000182996 0.000929523 0.004217386 -0.006391363 -0.000624108 0.003216932 0.003774936 -0.001170276 -0.006750066 0.006296790 0.000239467 0.002415740 -0.000950349 0.007714184 -0.006760498 -0.002333014 -0.000547894 -0.004195752 0.001200301 0.005755880 0.007365077 0.004233310 0.001565769 -0.004861824 -0.005053060 0.000378098 0.003528070 0.000411635 -0.006541579 -0.004500279 0.004152243 -0.003457805 0.000285757 0.001276750 0.008341731 -0.000786718 0.005958379 0.005724594 0.003221319 -0.000592222 -0.002757210 0.060011703 0.011096823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.87827302987 -1000.87831187222 -0.000038842349 -1000.87831148588 0.000000386336 -1000.87831207418 -0.000000588302 -1000.87831222059 -0.000000146403 -1000.87831224153 -0.000000020946 -1000.87831224291 -0.000000001377 -1000.87831224305 -0.000000000147 -1000.87831224307 -0.000000000020 -1000.87831224310 -0.000000000026 -1000.87831224 10 9.958474038082e+02 -6.157491520978e+03 2.247226845460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114883. IVT= 253832 IEndB= 253832 NGot= 939524096 MDV= 187267894 LenX= 187267894 LenY= 187190169 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808581 -18.765735 -18.734992 -10.035769 -9.971360 -9.964962 -9.933266 -9.929218 -9.928533 -9.925084 -9.919608 -9.917162 -9.914951 -9.914092 -9.913281 -9.910336 -9.910332 -9.906815 -9.905389 -9.905186 -9.901686 -9.900576 -9.893685 -1.011027 -0.935094 -0.925850 -0.809944 -0.786130 -0.741658 -0.733443 -0.704949 -0.698199 -0.680418 -0.664059 -0.655300 -0.627770 -0.614858 -0.580895 -0.565668 -0.556564 -0.547481 -0.519999 -0.493354 -0.489209 -0.480600 -0.462860 -0.448649 -0.442667 -0.429263 -0.423347 -0.419796 -0.416001 -0.413521 -0.397194 -0.394457 -0.383122 -0.381360 -0.377640 -0.367143 -0.363987 -0.362534 -0.355549 -0.353391 -0.352209 -0.347876 -0.341704 -0.334756 -0.331901 -0.325326 -0.319850 -0.313265 -0.307805 -0.304159 -0.301387 -0.294823 -0.286090 -0.275838 -0.270155 -0.263396 -0.255034 -0.247592 -0.232121 -0.193040 -0.183475 -0.105756 -0.051467 -0.046450 0.011006 0.036609 0.043670 0.067753 0.075082 0.081049 0.086531 0.093895 0.097886 0.099498 0.106293 0.111115 0.118440 0.121840 0.123952 0.128045 0.131955 0.134574 0.140722 0.144563 0.146283 0.149109 0.154503 0.160157 0.162589 0.164957 0.169076 0.170357 0.171931 0.175082 0.178871 0.182116 0.189143 0.191203 0.196621 0.201950 0.206565 0.207328 0.211289 0.219676 0.224048 0.233387 0.237870 0.245085 0.248785 0.257318 0.259601 0.264042 0.267398 0.274006 0.283058 0.285219 0.289552 0.295102 0.305447 0.307468 0.313211 0.320770 0.322892 0.328239 0.340228 0.341266 0.346719 0.355049 0.361153 0.363906 0.370634 0.371318 0.373041 0.379018 0.382153 0.400200 0.400420 0.410682 0.411330 0.423768 0.432574 0.438463 0.440060 0.445828 0.457641 0.461228 0.473183 0.475584 0.478647 0.490996 0.495631 0.501199 0.511961 0.523449 0.526678 0.536678 0.543385 0.550600 0.557427 0.561631 0.574782 0.582108 0.585678 0.592450 0.607990 0.618855 0.631942 0.638785 0.648724 0.684418 0.685773 0.698911 0.705609 0.729777 0.745950 0.773279 0.787984 0.791948 0.807168 0.807634 0.841834 0.851828 0.853600 0.866342 0.876143 0.885338 0.894254 0.915379 0.922755 0.935356 0.943611 0.953827 0.960388 0.966214 0.984358 0.996730 1.010651 1.019456 1.024768 1.045857 1.055764 1.071233 1.081862 1.083935 1.089995 1.109377 1.121047 1.126340 1.135520 1.138667 1.178710 1.191689 1.197862 1.224693 1.232798 1.240905 1.258345 1.268422 1.297140 1.300469 1.337492 1.351319 1.367006 1.368432 1.413546 1.438842 1.468715 1.516362 1.608735 1.656533 1.691962 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13240 0.85926 0.94875 0.91088 1.01461 1.21428 1.18822 0.19877 0.43470 0.37494 1.13254 0.85915 0.97643 0.85961 1.26646 1.05896 1.04993 0.43078 0.38241 0.22572 1.13255 0.85915 0.97655 0.86775 1.05320 1.31506 0.99137 0.22650 0.44338 0.36784 1.17433 0.81396 0.71657 0.61755 0.86543 0.85679 0.89370 0.04363 0.07985 0.08580 1.17433 0.81385 0.72055 0.56078 0.86237 0.87383 0.85786 -0.00431 -0.03655 -0.07350 1.17428 0.81390 0.71818 0.62770 0.87354 0.85859 0.90339 0.08275 0.04480 0.14074 1.17450 0.81388 0.74056 0.61886 0.74660 0.87455 0.90621 -0.00966 0.08459 0.14706 1.17428 0.81418 0.71974 0.65381 0.84265 0.89089 0.92440 0.09110 0.15628 0.27247 1.17429 0.81417 0.72178 0.64067 0.88443 0.83430 0.93904 0.13427 0.07761 0.23424 1.17442 0.81371 0.75108 0.48038 0.92443 0.89288 0.74660 -0.12195 -0.12870 0.19696 1.17427 0.81417 0.72004 0.65576 0.85993 0.89874 0.90646 0.05636 0.20765 0.18739 1.17445 0.81393 0.75304 0.55522 0.93209 0.91660 0.72739 0.06044 0.10578 0.24587 1.17424 0.81422 0.72255 0.72704 0.92933 0.92670 0.85278 0.23194 0.24806 0.14857 1.17437 0.81397 0.74973 0.56113 0.92969 0.92347 0.76485 0.07246 0.11505 0.26218 1.17436 0.81369 0.74329 0.51676 0.91932 0.89036 0.77287 -0.04146 -0.10325 0.21879 1.17423 0.81412 0.71983 0.68977 0.89065 0.88090 0.91242 0.16423 0.15763 0.20105 1.17447 0.81375 0.76130 0.42352 0.93228 0.90118 0.72109 -0.14746 -0.16645 0.19223 1.17423 0.81419 0.71871 0.66938 0.88720 0.88674 0.90802 0.14367 0.15699 0.18521 1.17436 0.81393 0.74653 0.61436 0.92506 0.91200 0.78486 0.09680 0.20242 0.25848 1.17425 0.81415 0.72344 0.65886 0.88020 0.90303 0.89901 0.10590 0.19225 0.17333 1.17469 0.81403 0.81302 0.22964 0.82640 0.75031 0.84678 0.07485 0.13240 0.06158 1.17463 0.81390 0.79136 0.34165 0.86100 0.90334 0.69904 0.02934 0.05953 0.16783 1.17417 0.81432 0.72643 0.71750 0.89593 0.92089 0.92880 0.17711 0.20008 0.20519 0.51452 0.23973 0.51344 0.24399 0.51304 0.21445 0.51592 0.26612 0.51536 0.25758 0.51141 0.26602 0.51356 0.24291 0.51576 0.26032 0.51235 0.26743 0.51477 0.24278 0.51224 0.26363 0.51286 0.25630 0.50887 0.24704 0.51757 0.27128 0.50908 0.26776 0.51358 0.24970 0.50856 0.25768 0.51674 0.26528 0.51153 0.23362 0.50677 0.26069 0.50920 0.24530 0.50320 0.24959 0.50333 0.24989 0.50546 0.24674 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.276810 -0.241994 -0.233342 -0.147616 0.250795 -0.237880 -0.097145 -0.539810 -0.454795 0.270202 -0.480764 -0.284795 -0.775432 -0.366918 0.095260 -0.604841 0.394098 -0.544334 -0.528814 -0.524430 0.276307 0.158388 -0.760407 0.245757 0.242577 0.272506 0.217957 0.227063 0.222576 0.243526 0.223927 0.220221 0.242444 0.224122 0.230842 0.244093 0.211155 0.223155 0.236724 0.233763 0.217985 0.254852 0.232539 0.245497 0.247212 0.246779 0.247809 0.00000 2.12622191e+00 -3.20519866e-01 1.04159533e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4043 -0.8147 2.6475 6.0728 -183.4213 -124.6269 -141.6736 7.2332 7.7932 0.6745 -33.5140 25.2804 8.2336 7.2332 7.7932 0.6745 423.1825 10.6227 -2.1034 -7.9933 -12.1347 105.5023 -36.3987 -6.7967 -1.2301 5.8462 -13765.6737 -1572.9345 -653.9580 494.1236 183.7306 1.8504 29.4843 81.6261 31.9512 -1973.4185 -2167.6058 -376.8661 61.8388 4.7387 -34.8913 0 -1000.8783122 4.346E-9 5.365E-5 -24.9168559,18.7953386,6.1215173,5.3776869,5.7940875,0.5014679 C01 [X(C20H24O3)] 2.1262219 -0.3205199 1.0415953 @ -0.000181379 -0.000086748 -0.000093702 -0.000048492 -0.000021851 -0.000112214 -0.000149216 0.000026134 -0.000011384 0.000050373 -0.000023764 0.000003463 -0.000104508 0.000011491 -0.000000713 -0.000109231 -0.000028233 -0.000056506 0.000280668 0.000127871 0.000083513 0.000009154 0.000036670 0.000003622 -0.000058226 -0.000080394 -0.000011154 0.000108517 -0.000026207 0.000003546 0.000048200 0.000001535 0.000014521 0.000048789 0.000015844 0.000004421 0.000038859 -0.000012791 0.000044480 -0.000027154 -0.000001698 0.000016065 -0.000097780 0.000082361 -0.000015413 -0.000064534 -0.000005875 -0.000035739 0.000065010 -0.000100852 0.000025290 0.000055871 0.000000038 0.000003971 -0.000055692 0.000117720 -0.000029293 -0.000042401 0.000036045 0.000046935 0.000063696 0.000027373 0.000150213 0.000181055 -0.000111492 0.000003956 0.000040114 0.000006218 -0.000066129 0.000004421 0.000009328 -0.000006596 0.000006264 -0.000002328 0.000010661 -0.000022833 -0.000002458 -0.000021984 -0.000006840 0.000007289 0.000003711 0.000006859 0.000002415 0.000010563 0.000004052 0.000004834 0.000005446 0.000012998 0.000016114 0.000005377 0.000000049 0.000008781 -0.000011635 0.000001948 0.000007843 0.000000279 -0.000002777 -0.000010198 0.000005188 0.000002262 0.000003477 -0.000010516 0.000003668 -0.000005469 -0.000016236 -0.000003058 -0.000004125 -0.000007084 -0.000009798 -0.000006997 -0.000007447 0.000022548 0.000011208 0.000013044 0.000002860 0.000020016 0.000016588 -0.000013100 -0.000010796 0.000005770 -0.000009087 -0.000011499 0.000009363 -0.000001317 -0.000009036 0.000002933 0.000005487 -0.000008117 -0.000026152 0.000009260 -0.000007562 -0.000021111 -0.000024095 0.000003900 0.000028080 -0.000009377 -0.000000116 0.000028285 -0.000032085 -0.000005898 0.000011727 288.2121999999998 AuxInfo=1/0/N:23,13,16,20,11,18,8,9,14,12,19,21,17,22,15,10,6,4,7,5,2,3,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:47OO1O1CCCCCCC3CC3CC3C3CC3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s7s8;s6;s6;s5;s5;s10s12;s10;s11;s15s16;s15;s17;s18;s1s2;s3s19s20;s21;s4;s6;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s13;s14;s16;s16;s18;s18;s19;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000107845 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H24O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.2121999999998 0 1 AuxInfo=1/0/N:23,13,16,20,11,18,8,9,14,12,19,21,17,22,15,10,6,4,7,5,2,3,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:47OO1O1CCCCCCC3CC3CC3C3CC3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s7s8;s6;s6;s5;s5;s10s12;s10;s11;s15s16;s15;s17;s18;s1s2;s3s19s20;s21;s4;s6;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s13;s14;s16;s16;s18;s18;s19;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15501.inp" -scrdir="/scratch/" chk=000107845-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 000107845 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000271 0.000067 0.028434 0.007963 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.719322e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1913.5389656918 278 648 278 84 84 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 47 47 47 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 0 288.2121999999998 AuxInfo=1/0/N:23,13,16,20,11,18,8,9,14,12,19,21,17,22,15,10,6,4,7,5,2,3,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:47OO1O1CCCCCCC3CC3CC3C3CC3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s7s8;s6;s6;s5;s5;s10s12;s10;s11;s15s16;s15;s17;s18;s1s2;s3s19s20;s21;s4;s6;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s13;s14;s16;s16;s18;s18;s19;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335109 0.000000 10.998267 12.143105 0.000000 3.714305 4.985333 7.802796 0.000000 2.500948 4.252725 8.602440 1.561368 0.000000 5.013261 6.478175 6.538693 1.539559 2.567865 0.000000 1.489795 2.764455 9.818386 2.357528 1.550617 3.789492 0.000000 3.744076 4.770238 9.012840 1.549396 2.448607 2.686892 2.495622 0.000000 2.542252 3.299860 10.212138 2.446386 2.467242 3.900928 1.562624 1.570391 0.000000 5.422456 6.873130 5.632678 2.505476 2.982117 1.544864 4.319659 3.975329 4.896929 0.000000 6.271521 7.470171 6.064053 2.577134 3.958037 1.541590 4.928056 3.196100 4.666927 2.556654 0.000000 3.278619 4.883734 7.907169 2.493537 1.511352 2.947606 2.615159 3.793661 3.853570 2.514508 4.405441 0.000000 2.834414 5.027187 9.247148 2.615834 1.560099 3.149826 2.550853 3.043877 3.101310 3.722581 4.539636 2.491641 0.000000 4.626068 6.111255 6.557864 2.802934 2.512316 2.565837 3.779305 4.323925 4.789748 1.469964 3.868823 1.373705 3.365911 0.000000 6.801654 8.164348 4.243009 3.758847 4.376006 2.562670 5.678777 5.144049 6.193216 1.394775 2.896070 3.777846 5.047487 2.507277 0.000000 7.523152 8.875265 4.918299 3.914835 5.083791 2.517723 6.257773 4.666577 6.130599 2.915920 1.542401 5.238702 5.467560 4.381394 2.568600 0.000000 7.776751 9.103142 3.669841 4.346198 5.293014 2.952678 6.550979 5.462094 6.755739 2.492855 2.519561 5.007118 5.844313 3.856795 1.469962 1.520547 0.000000 7.625557 8.937449 3.692947 5.026192 5.363759 3.996213 6.638731 6.501623 7.386331 2.574703 4.410705 4.389754 6.048090 3.017696 1.529349 3.933417 2.538083 0.000000 9.115389 10.373592 2.403152 5.696819 6.643546 4.333948 7.883326 6.788718 8.095488 3.758292 3.734777 6.242826 7.203386 5.000052 2.493426 2.516537 1.385090 2.871289 0.000000 8.923777 10.024451 2.453196 6.116238 6.668207 5.076280 7.835222 7.517354 8.480445 3.819768 5.091891 5.754994 7.467550 4.406292 2.567585 4.418813 2.909852 1.546369 2.538136 0.000000 1.402075 1.251296 12.061895 4.815566 3.769155 6.220819 2.458115 4.689672 3.244711 6.593686 7.383314 4.403525 4.233526 5.737458 7.942497 8.709112 8.937483 8.700295 10.249691 9.922726 0.000000 9.728970 10.905963 1.272047 6.552697 7.330502 5.302981 8.553603 7.799383 8.970280 4.362310 4.938456 6.652814 7.995840 5.312822 2.975147 3.896678 2.516254 2.553693 1.469364 1.529594 10.802987 0.000000 2.394037 2.471382 13.217982 6.093611 4.863100 7.402322 3.780493 5.973980 4.550941 7.708801 8.658355 5.362859 4.967153 6.731437 9.063020 9.915238 10.119490 9.730045 11.438047 11.031127 1.513512 11.958143 0.000000 3.998689 4.806509 7.602068 1.113174 2.154623 2.140206 2.542083 2.153585 2.770730 2.658820 2.854037 2.669378 3.533935 2.859075 3.759020 4.198883 4.411382 4.896051 5.662538 5.818922 4.878344 6.372080 6.268456 0.000000 5.118582 6.868784 6.974508 2.161654 2.764418 1.113142 4.108195 2.982382 4.167246 2.159547 2.148255 3.265160 2.740455 3.011619 3.090335 2.764669 3.376204 4.457414 4.728007 5.651668 6.433493 5.772162 7.466784 3.056560 0.000000 2.103397 2.464729 9.694663 2.729600 2.202430 4.152780 1.106071 3.067244 2.206914 4.451002 5.184133 2.772006 3.505125 3.821055 5.715597 6.521669 6.653107 6.549134 7.912659 7.624344 2.573678 8.452255 4.012579 2.431844 4.706140 0.000000 4.636384 5.260006 8.981540 2.215321 3.413693 3.128433 3.322956 1.103592 2.230974 4.436972 3.122519 4.620002 4.133805 4.980602 5.426196 4.642194 5.535382 6.824432 6.768800 7.652185 5.405528 7.822587 6.766960 2.420430 3.601968 3.636969 0.000000 4.177080 5.489254 9.275422 2.205869 2.899336 2.884500 3.183901 1.106329 2.222690 4.320806 3.334268 4.291823 2.914969 4.781172 5.446744 4.641827 5.626276 6.862451 6.956553 7.935509 5.229943 8.081400 6.349498 3.078938 2.773655 3.966657 1.779396 0.000000 2.569690 3.516957 11.046864 3.262139 3.033687 4.576374 2.193386 2.226046 1.104914 5.648128 5.370133 4.484136 3.137278 5.510454 6.972247 6.774165 7.503120 8.183709 8.866521 9.353904 3.233886 9.801370 4.280553 3.788153 4.598931 3.037916 2.929737 2.376624 0.000000 3.102133 3.014282 10.680223 3.158527 3.362464 4.639744 2.205345 2.237178 1.102114 5.589639 5.200656 4.595242 4.177162 5.492659 6.816279 6.723772 7.337109 7.984039 8.622984 8.957253 3.366370 9.463584 4.754546 3.138954 5.064326 2.374191 2.408833 3.021150 1.778402 0.000000 6.378361 7.552761 6.973782 2.861772 4.269427 2.181509 5.071871 2.916109 4.482428 3.508688 1.106068 5.026974 4.650571 4.715214 3.963711 2.186632 3.480526 5.487641 4.607809 6.169549 7.468781 5.907740 8.728802 3.312256 2.445352 5.459064 2.701075 2.810186 5.043351 4.996599 0.000000 6.452970 7.331135 5.975097 2.789487 4.268177 2.183974 5.012710 3.401077 4.754189 2.880864 1.108370 4.629912 5.153568 4.083868 3.106545 2.184167 2.784290 4.495418 3.828327 4.953300 7.422157 4.881865 8.792704 2.624688 3.075309 5.042249 3.072556 3.831091 5.607562 5.074797 1.785463 0.000000 3.129186 4.662626 8.635252 3.484737 2.255013 4.044493 2.920549 4.640670 4.382250 3.502009 5.500670 1.098200 3.006140 2.146918 4.653687 6.305305 5.972910 5.004939 7.145417 6.367082 4.085128 7.410292 4.841850 3.564088 4.297071 2.957222 5.497044 5.150657 4.917333 5.056688 6.113133 5.682315 0.000000 3.904414 6.086467 8.580598 2.912017 2.209869 2.864510 3.515089 3.559370 3.995882 3.323155 4.239446 2.727519 1.103283 3.179422 4.503585 4.889850 5.230768 5.489198 6.547003 6.935945 5.306469 7.360913 5.996997 3.888162 2.171275 4.371059 4.571553 3.272247 4.081918 5.071679 4.422889 5.014716 3.362179 0.000000 3.004299 5.064784 9.898889 2.885398 2.223029 3.536528 2.756677 2.721734 2.751645 4.455600 4.695041 3.470949 1.104355 4.324610 5.756539 5.724482 6.354271 6.899958 7.728165 8.260304 4.307746 8.658093 5.028126 3.880842 3.045093 3.831876 3.792850 2.307370 2.479798 3.845327 4.542201 5.341169 4.006642 1.793526 0.000000 2.560688 4.889463 9.967334 3.556199 2.192356 4.148370 2.851542 3.979793 3.680764 4.472357 5.593991 2.743917 1.102907 3.799339 5.779630 6.469044 6.714797 6.591235 8.043285 8.067513 3.897744 8.721254 4.334931 4.335886 3.753737 3.759031 5.079130 3.900091 3.572057 4.696055 5.749616 6.169036 2.843277 1.784252 1.780287 0.000000 5.350493 6.747023 6.317847 3.880028 3.495130 3.559510 4.656195 5.405255 5.792855 2.206930 4.738307 2.118415 4.264502 1.095276 2.734689 5.023090 4.198759 2.637365 5.129090 4.016546 6.369470 5.142142 7.259018 3.808764 3.968014 4.571233 6.033031 5.875086 6.512966 6.449033 5.665661 4.885172 2.435674 4.017228 5.288131 4.514648 0.000000 7.601869 9.179618 5.409066 4.209745 5.183752 2.746405 6.466859 4.881352 6.335871 3.235333 2.168507 5.396493 5.243375 4.610795 3.022012 1.110886 2.158473 4.318089 3.073037 4.989601 8.873494 4.435759 9.971745 4.738017 2.526381 6.893471 5.022054 4.621142 6.827009 7.059917 2.505558 3.091070 6.439885 4.509009 5.453595 6.217912 5.261574 0.000000 8.435473 9.658720 4.890993 4.760509 6.050544 3.493615 7.117543 5.313235 6.832293 3.954216 2.200661 6.275257 6.457345 5.422944 3.466727 1.104597 2.164105 4.698319 2.627481 4.875609 9.575146 4.069959 10.828291 4.954570 3.759827 7.341938 5.087228 5.269734 7.476866 7.325066 2.530821 2.548068 7.348390 5.913168 6.614301 7.489053 6.036270 1.778910 0.000000 8.030919 9.546898 3.849514 5.595949 5.778232 4.455986 7.167672 7.051775 7.945814 3.095329 4.958404 4.781807 6.203762 3.452105 2.151303 4.288586 2.969496 1.110665 3.190120 2.169196 9.180507 2.867320 10.097193 5.647296 4.660927 7.203421 7.473884 7.272333 8.643587 8.646716 5.968354 5.245283 5.330780 5.495720 7.079010 6.673052 2.994789 4.408350 5.078226 0.000000 7.169304 8.377912 4.556524 5.013480 5.117165 4.275283 6.282328 6.548868 7.218690 2.743820 4.934372 3.929293 5.924265 2.637441 2.190491 4.747663 3.460435 1.102138 3.910244 2.167781 8.151838 3.490135 9.135026 4.771186 4.806721 6.082604 6.940164 7.021730 8.039677 7.777298 6.011654 4.925585 4.355983 5.504545 6.863393 6.331731 1.951606 5.155759 5.573121 1.773917 0.000000 9.893188 11.142801 2.634933 6.349221 7.412759 4.962876 8.625554 7.272430 8.675869 4.647423 4.094256 7.160105 7.894953 5.973674 3.488501 2.722488 2.157035 3.960438 1.097179 3.518662 11.039306 2.186169 12.251242 6.364696 5.273569 8.701157 7.149269 7.349562 9.408491 9.181073 4.778274 4.211928 8.108154 7.213966 8.309787 8.792741 6.179030 3.196403 2.401821 4.188123 5.006841 0.000000 8.804921 9.661958 2.952354 6.000616 6.648182 5.154395 7.646785 7.358551 8.261035 3.978511 5.079687 5.779291 7.643208 4.518849 2.899890 4.646484 3.252761 2.187206 2.986426 1.109540 9.694859 2.140930 10.880138 5.513591 5.909260 7.299784 7.385142 7.907403 9.211592 8.610648 6.158269 4.704245 6.383790 7.253597 8.404953 8.266791 4.193352 5.404969 5.027545 3.087475 2.472455 3.902254 0.000000 9.644029 10.746363 2.603432 7.065593 7.474372 6.059274 8.644729 8.510713 9.400983 4.709795 6.169758 6.420033 8.237245 5.081301 3.520406 5.456998 3.937421 2.201160 3.431895 1.103825 10.616336 2.156921 11.654208 6.762007 6.577315 8.402095 8.692836 8.931434 10.265115 9.887498 7.248138 6.049632 6.898175 7.683431 9.094454 8.741786 4.488323 5.943028 5.904009 2.471807 2.542989 4.318333 1.780714 0.000000 2.660250 3.179629 13.590438 6.274750 5.060552 7.534782 4.077402 5.983706 4.599563 7.991722 8.774021 5.749859 4.853819 7.119091 9.372931 10.016618 10.348640 10.136138 11.700199 11.489628 2.158625 12.321716 1.103817 6.619221 7.454926 4.558132 6.819303 6.175123 4.074124 4.912616 8.732430 9.017560 5.337968 5.868660 4.727749 4.196778 7.726664 9.970462 10.919517 10.435057 9.629259 12.460340 11.407047 12.149818 0.000000 2.659057 3.181645 12.985465 6.271767 4.885452 7.451683 4.070053 6.400465 5.113067 7.561885 8.813603 5.102123 4.932773 6.442070 8.875575 9.963073 10.031030 9.397955 11.317182 10.737148 2.159572 11.739779 1.103775 6.456774 7.483287 4.276427 7.271381 6.765206 4.931515 5.449272 8.993477 8.988528 4.402911 5.864403 5.198365 4.138566 6.833688 9.985214 10.935080 9.691238 8.740586 12.184898 10.647144 11.276735 1.777637 0.000000 3.338340 2.628090 14.058838 6.950246 5.807280 8.320617 4.596621 6.764211 5.265828 8.617287 9.520650 6.274681 6.024824 7.626218 9.955063 10.824587 11.016989 10.592597 12.320204 11.839936 2.149732 12.806711 1.099324 7.014536 8.454980 4.652527 7.459039 7.204903 5.019837 5.268824 9.581683 9.571091 5.718429 7.068336 6.052404 5.427319 8.116133 10.938477 11.708592 11.011648 9.951393 13.138782 11.619190 12.449969 1.801835 1.801737 0.000000 C20H24O3 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 0 288.2121999999998 AuxInfo=1/0/N:23,13,16,20,11,18,8,9,14,12,19,21,17,22,15,10,6,4,7,5,2,3,1/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1/rA:47OO1O1CCCCCCC3CC3CC3C3CC3CC3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s1s5;s4;s7s8;s6;s6;s5;s5;s10s12;s10;s11;s15s16;s15;s17;s18;s1s2;s3s19s20;s21;s4;s6;s7;s8;s8;s9;s9;s11;s11;s12;s13;s13;s13;s14;s16;s16;s18;s18;s19;s20;s20;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7171141 0.1107468 0.1028039 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= 17391 NPrTT= 88126 LenC2= 14827 LenP2D= 46811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 6.43D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 265 265 265 265 265 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1000.40925172679 -1000.46520208408 -0.055950357289 -999.850541219943 0.614660864133 -1000.69932626045 -0.848785040504 -1000.68976096698 0.009565293469 -1000.82326083254 -0.133499865559 -1000.87277621108 -0.049515378544 -1000.87659968737 -0.003823476294 -1000.87794514659 -0.001345459219 -1000.87799131888 -0.000046172284 -1000.87802530961 -0.000033990736 -1000.87803498253 -0.000009672919 -1000.87831192510 -0.000276942563 -1000.87831212800 -0.000000202904 -1000.87831233073 -0.000000202734 -1000.87831257002 -0.000000239290 -1000.87831263831 -0.000000068284 -1000.87831264019 -0.000000001880 -1000.87831264048 -0.000000000293 -1000.87831264057 -0.000000000085 -1000.87831264055 0.000000000016 -1000.87831264 21 9.958473410320e+02 -6.157491214707e+03 2.247226595342e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115347. IVT= 254296 IEndB= 254296 NGot= 939524096 MDV= 187267430 LenX= 187267430 LenY= 187189705 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523344 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762874887. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.63D-14 1.00D-09 XBig12= 1.74D+03 3.88D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.63D-14 1.00D-09 XBig12= 6.74D+02 3.56D+00. 141 vectors produced by pass 2 Test12= 1.63D-14 1.00D-09 XBig12= 2.21D+00 1.02D-01. 141 vectors produced by pass 3 Test12= 1.63D-14 1.00D-09 XBig12= 1.01D-03 1.84D-03. 81 vectors produced by pass 4 Test12= 1.63D-14 1.00D-09 XBig12= 9.47D-08 2.64D-05. 4 vectors produced by pass 5 Test12= 1.63D-14 1.00D-09 XBig12= 9.70D-12 2.01D-07. 1 vectors produced by pass 6 Test12= 1.63D-14 1.00D-09 XBig12= 2.67D-15 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 650 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.641 3.414 193.783 -17.752 -0.424 152.841 868.949 28.061 323.961 -62.267 1.046 295.444 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5843.300S Tue Aug 1 02:35:39 2017 -18.80858 -18.76574 -18.73499 -10.03577 -9.97137 -9.96497 -9.93327 -9.92922 -9.92853 -9.92509 -9.91961 -9.91716 -9.91496 -9.91409 -9.91328 -9.91034 -9.91034 -9.90682 -9.90539 -9.90518 -9.90169 -9.90058 -9.89369 -1.01103 -0.93509 -0.92585 -0.80995 -0.78613 -0.74166 -0.73345 -0.70495 -0.69820 -0.68042 -0.66406 -0.65530 -0.62777 -0.61486 -0.58090 -0.56567 -0.55657 -0.54748 -0.52000 -0.49336 -0.48921 -0.48060 -0.46286 -0.44865 -0.44267 -0.42926 -0.42335 -0.41979 -0.41600 -0.41352 -0.39720 -0.39446 -0.38312 -0.38136 -0.37764 -0.36715 -0.36399 -0.36254 -0.35555 -0.35339 -0.35221 -0.34788 -0.34171 -0.33476 -0.33190 -0.32533 -0.31985 -0.31327 -0.30781 -0.30416 -0.30139 -0.29482 -0.28609 -0.27584 -0.27016 -0.26340 -0.25503 -0.24760 -0.23212 -0.19304 -0.18348 -0.10576 -0.05147 -0.04645 0.01100 0.03660 0.04367 0.06776 0.07508 0.08105 0.08653 0.09390 0.09788 0.09950 0.10629 0.11111 0.11844 0.12184 0.12395 0.12804 0.13195 0.13457 0.14072 0.14456 0.14628 0.14911 0.15450 0.16015 0.16259 0.16494 0.16908 0.17035 0.17192 0.17508 0.17887 0.18211 0.18914 0.19120 0.19662 0.20195 0.20656 0.20733 0.21129 0.21967 0.22404 0.23338 0.23787 0.24508 0.24878 0.25731 0.25960 0.26401 0.26740 0.27400 0.28305 0.28519 0.28955 0.29509 0.30543 0.30746 0.31321 0.32077 0.32289 0.32823 0.34020 0.34126 0.34672 0.35505 0.36116 0.36390 0.37062 0.37132 0.37305 0.37900 0.38215 0.40020 0.40041 0.41068 0.41132 0.42376 0.43257 0.43846 0.44002 0.44583 0.45765 0.46122 0.47319 0.47556 0.47864 0.49099 0.49561 0.50118 0.51197 0.52344 0.52668 0.53667 0.54339 0.55060 0.55742 0.56163 0.57476 0.58211 0.58568 0.59244 0.60799 0.61886 0.63195 0.63880 0.64873 0.68441 0.68577 0.69890 0.70561 0.72976 0.74594 0.77328 0.78799 0.79194 0.80716 0.80763 0.84184 0.85184 0.85360 0.86634 0.87614 0.88533 0.89425 0.91538 0.92275 0.93535 0.94361 0.95383 0.96039 0.96620 0.98436 0.99673 1.01066 1.01945 1.02477 1.04585 1.05575 1.07122 1.08186 1.08391 1.09000 1.10937 1.12104 1.12634 1.13552 1.13866 1.17871 1.19169 1.19787 1.22469 1.23280 1.24090 1.25835 1.26842 1.29714 1.30046 1.33748 1.35131 1.36701 1.36843 1.41355 1.43884 1.46870 1.51635 1.60873 1.65653 1.69196 1.81409 22.34360 22.37371 22.46994 22.52374 22.53735 22.59282 22.59537 22.60267 22.60506 22.62200 22.62832 22.64930 22.66692 22.68319 22.68891 22.71150 22.72784 22.73771 22.75959 22.81827 41.52217 41.54349 41.56587 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 O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.276771 -0.241969 -0.233345 -0.147446 0.250948 -0.238030 -0.097222 -0.539893 -0.454738 0.269980 -0.480698 -0.284818 -0.775477 -0.366809 0.095229 -0.604948 0.394209 -0.544475 -0.528857 -0.524240 0.276243 0.158383 -0.760374 0.245744 0.242593 0.272523 0.217958 0.227065 0.222566 0.243516 0.223945 0.220212 0.242438 0.224127 0.230842 0.244106 0.211161 0.223178 0.236739 0.233784 0.218004 0.254861 0.232500 0.245480 0.247200 0.246772 0.247803 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 O O O C C C C C C C C C C C C C C C C C C C C -0.276771 -0.241969 -0.233345 0.098298 0.250948 0.004563 0.175302 -0.094870 0.011345 0.269980 -0.036541 -0.042380 -0.076403 -0.155648 0.095229 -0.145031 0.394209 -0.092687 -0.273996 -0.046260 0.276243 0.158383 -0.018599 0.00000 -2.11991235e+00 3.97209423e-01 1.02796972e+00 4.02641128e+02 3.41387339e+00 1.93782911e+02 -1.77520324e+01 -4.24024640e-01 1.52841013e+02 -25.9663 -0.0005 0.0003 0.0005 3.2510 7.4405 9.9311 23.8634 34.6567 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.8876 23.5844 34.5993 53.3643 61.6131 73.1085 109.9025 135.9021 153.5698 155.5324 165.1098 193.2894 204.5822 217.2558 234.5805 259.3558 268.2653 274.8550 301.8078 335.9897 360.0335 384.6666 416.2113 418.4929 426.0752 465.8486 484.0460 503.9483 525.2843 533.1321 540.9042 569.4817 581.8194 592.7420 602.8308 641.0204 645.6758 683.0061 695.4783 733.4555 772.6095 778.3779 784.3711 812.4965 852.3301 861.7573 867.4984 871.2572 887.1961 913.7072 951.5802 957.8186 967.3774 971.1381 981.1485 997.5563 1010.2639 1012.7176 1020.8989 1034.1402 1040.8347 1045.6599 1056.0157 1062.6505 1099.2908 1110.8206 1126.3504 1147.4032 1156.2230 1160.4567 1176.5100 1181.3686 1197.9322 1199.5147 1210.5887 1213.8472 1228.6133 1242.2292 1249.7788 1254.2371 1271.5357 1277.9443 1282.3913 1288.3214 1299.6868 1310.5437 1325.0565 1329.6434 1339.2786 1347.7854 1353.2967 1372.5133 1381.9827 1385.5917 1392.2222 1402.3236 1443.3685 1452.8623 1455.2934 1456.4879 1458.1132 1463.8821 1468.7623 1477.2387 1481.1445 1491.0500 1548.6660 1573.5633 1581.4467 1603.0673 1649.7556 2924.7861 2945.2970 2958.3831 2962.5627 2981.0639 2982.3423 2993.4020 2997.0823 3007.2556 3022.4339 3024.0893 3045.3067 3048.5617 3059.3240 3063.9061 3070.1747 3088.1976 3093.9065 3095.0186 3097.1243 3106.5771 3129.5777 3142.7709 3144.9703 1.0896 6.8621 6.5998 3.6539 4.0050 3.4173 2.7474 3.4511 2.5693 3.7388 3.7893 5.1890 2.1424 1.9337 1.6514 3.5748 2.7004 2.7393 3.0604 3.6933 3.9889 2.7383 3.7138 3.2037 3.5833 4.2590 3.6156 3.4348 2.7736 4.3324 3.2735 3.1697 3.3458 4.2527 2.8488 3.2729 3.9449 3.4106 3.0859 2.4483 2.2036 2.5432 2.3179 2.2565 2.0585 2.1678 2.8414 2.2514 1.7114 2.1144 1.9482 2.0416 1.7659 1.7644 2.4511 2.1814 2.0844 2.3780 2.3469 2.5503 1.6743 2.3775 2.3309 2.1211 2.6594 2.0658 1.7294 1.7616 1.2796 2.0675 1.6597 1.7697 1.9449 2.0805 1.5479 1.5217 1.5470 1.5966 1.4331 1.4704 1.5686 1.6425 1.5990 1.4971 1.3732 1.7663 1.4869 1.4480 1.3642 1.4989 1.5103 1.4828 1.2468 1.2658 3.8377 1.6813 1.0887 1.0630 1.0472 1.0900 1.0926 1.0632 1.0948 1.0730 1.0680 1.0804 8.8526 8.0357 7.5516 7.4893 9.3926 1.0786 1.0835 1.0668 1.0693 1.0640 1.0605 1.0408 1.0569 1.0368 1.0832 1.0653 1.0963 1.1002 1.1013 1.0915 1.0964 1.0998 1.1022 1.0974 1.0993 1.0867 1.0911 1.1009 1.0936 0.0004 0.0022 0.0047 0.0061 0.0090 0.0108 0.0196 0.0376 0.0357 0.0533 0.0609 0.1142 0.0528 0.0538 0.0535 0.1417 0.1145 0.1219 0.1642 0.2457 0.3046 0.2387 0.3790 0.3306 0.3833 0.5446 0.4991 0.5140 0.4509 0.7255 0.5643 0.6057 0.6673 0.8803 0.6100 0.7924 0.9690 0.9374 0.8794 0.7760 0.7750 0.9079 0.8402 0.8777 0.8811 0.9485 1.2598 1.0069 0.7937 1.0401 1.0394 1.1035 0.9737 0.9804 1.3902 1.2790 1.2534 1.4369 1.4412 1.6069 1.0687 1.5316 1.5315 1.4112 1.8935 1.5019 1.2927 1.3664 1.0079 1.6404 1.3535 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