Gaussian 09 GINC-KIMIK2025 CBGUSER 000118328 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 358.1944999999997 0 1 AuxInfo=1/0/N:26,20,19,23,25,18,15,24,16,17,22,21,13,27,10,12,11,14,9,5,6,8,4,3,2,7,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1,22.1/rA:48OOOOOO1OO1NCCCCCCC3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s10;s4s11;s1s12;s1s2s10;s5s13;s6s9;s2;s17;s17;s16;s7s18;s21;s19s22;s22;s24;s24;s7s8s25;s10;s11;s12;s13;s14;s15;s15;s9;s3;s4;s5;s18;s19;s20;s20;s20;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5017.inp" -scrdir="/scratch/" chk=000118328.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000118328 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 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 20 21 22 22 23 24 24 25 25 26 26 26 13 14 14 17 11 36 12 37 15 38 16 21 27 27 10 16 35 11 14 28 12 29 13 30 15 31 32 33 34 20 18 19 21 39 23 40 41 42 43 22 23 24 44 25 26 27 45 46 47 48 1.4453 1.446 1.4363 1.3794 1.4329 0.9921 1.4402 0.9815 1.4263 0.9907 1.2158 1.3549 1.4597 1.1979 1.4755 1.4136 1.0219 1.5522 1.549 1.1324 1.548 1.1133 1.5478 1.1098 1.5378 1.1164 1.1081 1.1104 1.1034 1.4997 1.3854 1.4219 1.4101 1.0905 1.3794 1.0877 1.1035 1.0989 1.098 1.4178 1.4183 1.4506 1.0923 1.3614 1.4901 1.439 1.0918 1.1007 1.1012 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 11 12 15 21 10 10 16 9 9 9 11 11 14 3 3 3 10 10 12 4 4 4 11 11 13 1 1 1 12 12 15 1 1 1 2 2 10 5 5 5 13 13 33 6 6 9 2 2 18 17 17 21 17 17 23 16 16 16 41 41 42 7 7 18 21 21 23 19 19 22 22 22 25 24 24 27 24 24 24 46 46 47 7 7 8 1 2 3 4 5 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 14 17 36 37 38 27 16 35 35 11 14 28 14 28 28 10 12 29 12 29 29 11 13 30 13 30 30 12 15 31 15 31 31 2 10 32 10 32 32 13 33 34 33 34 34 9 20 20 18 19 19 21 39 39 23 40 40 41 42 43 42 43 43 18 22 22 23 24 24 22 44 44 25 26 26 27 45 45 46 47 48 47 48 48 8 25 25 113.2573 119.5186 109.7825 110.4834 110.1457 120.9946 119.4223 114.7105 120.6915 109.0908 111.5149 110.2979 107.9659 108.2243 109.6573 104.3013 110.1894 107.9186 111.6763 110.796 111.6449 107.7843 103.9781 110.2328 111.2896 111.1496 112.0886 108.5486 104.2039 109.6375 113.2426 110.246 110.7404 103.6747 110.4985 110.5812 105.228 111.9448 114.2867 109.5229 103.9782 109.7763 111.1143 112.7759 109.3067 120.3727 124.8886 114.6528 125.2346 112.1658 122.5985 117.145 123.1299 119.6776 118.7605 119.0971 122.1414 109.91 112.075 112.8464 106.8765 107.0093 107.8224 115.2645 122.264 122.4714 117.5811 118.1726 124.2462 121.4403 119.4358 119.1236 119.3877 119.6614 120.9509 123.2994 122.1261 114.5746 112.8033 111.4973 111.5249 106.5777 106.5984 107.5032 111.1192 115.8811 132.9997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 13 17 17 17 14 14 36 36 36 37 37 37 38 38 38 27 27 21 21 16 16 16 35 35 35 10 10 35 35 9 9 9 14 14 14 28 28 28 9 9 9 11 11 11 28 28 28 3 3 3 10 10 10 29 29 29 4 4 4 11 11 11 30 30 30 1 1 1 12 12 12 31 31 31 6 6 6 9 9 9 2 2 19 19 2 2 18 18 17 17 39 39 17 17 40 40 7 7 18 18 21 21 24 24 21 21 23 23 22 22 26 26 22 22 22 25 25 25 24 24 45 45 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 25 25 25 25 13 13 13 14 14 14 14 14 14 17 17 11 11 11 12 12 12 15 15 15 21 21 27 27 10 10 10 10 10 10 16 16 16 16 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 27 12 15 31 2 10 32 1 10 32 18 19 10 12 29 11 13 30 13 33 34 18 22 8 25 11 14 28 11 14 28 6 20 6 20 3 12 29 3 12 29 3 12 29 1 2 32 1 2 32 1 2 32 4 13 30 4 13 30 4 13 30 1 15 31 1 15 31 1 15 31 5 33 34 5 33 34 5 33 34 41 42 43 41 42 43 21 39 21 39 23 40 23 40 7 22 7 22 22 44 22 44 23 24 23 24 19 44 19 44 25 26 25 26 27 45 27 45 46 47 48 46 47 48 7 8 7 8 62.1148 -176.9344 -58.3681 -177.3814 -65.075 62.473 -69.0334 174.8789 50.1811 11.855 -168.5185 -158.7491 -38.7579 83.3785 79.3446 -162.4402 -42.1256 50.9305 169.7549 -73.4006 179.9959 0.0971 -179.9187 0.113 109.5098 -131.3278 -9.232 -95.722 23.4405 145.5363 -12.6766 170.532 -165.9121 17.2966 -171.4719 69.5427 -55.5944 67.1818 -51.8036 -176.9407 -51.4434 -170.4288 64.4341 -62.7052 48.6005 171.8136 57.1237 168.4295 -68.3575 174.8303 -73.8639 49.3492 49.8838 -63.5223 170.7819 165.3118 51.9057 -73.79 -70.0235 176.5703 50.8746 -170.2677 74.5318 -50.1628 -54.4948 -169.6952 65.6102 70.678 -44.5225 -169.2171 161.1278 46.8192 -76.3097 -81.1082 164.5832 41.4543 43.3182 -70.9903 165.8807 -4.2349 114.4554 -123.5891 172.39 -68.9196 53.0359 -179.8158 2.7032 0.5948 -176.8863 179.9252 0.2671 -0.4369 179.9049 179.8616 -0.2399 -2.5662 177.3323 -0.0999 -179.8998 179.5473 -0.2526 179.6348 -0.2622 -0.2566 179.8464 0.4282 -179.7713 -179.6816 0.1188 0.212 -179.7556 -179.6775 0.3549 -0.0017 -179.9768 179.9655 -0.0096 179.805 59.9216 -60.2653 -0.1622 -120.0456 119.7676 -0.1601 179.8803 179.8166 -0.1429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 288 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 48 48 48 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= 20910 NPrTT= 107583 LenC2= 16887 LenP2D= 51550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 3.98D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00126 0.00499 0.00515 0.00560 0.00784 0.00887 0.01067 0.01215 0.01272 0.01401 0.01529 0.01537 0.01632 0.01710 0.01802 0.01810 0.01911 0.01988 0.02021 0.02057 0.02067 0.02118 0.02142 0.02146 0.02192 0.02284 0.03028 0.03333 0.03748 0.04355 0.04599 0.04757 0.04760 0.04954 0.05209 0.05255 0.05578 0.05815 0.05842 0.06165 0.06699 0.07011 0.07113 0.07236 0.07273 0.07306 0.07553 0.07982 0.09116 0.11165 0.11258 0.11630 0.13590 0.14791 0.15380 0.15904 0.15967 0.15988 0.15996 0.15999 0.16005 0.16013 0.16019 0.16080 0.16116 0.16246 0.16356 0.16627 0.17168 0.17247 0.18764 0.19361 0.20261 0.22240 0.22530 0.22890 0.23282 0.23596 0.23741 0.24645 0.24888 0.24915 0.24998 0.25008 0.25324 0.26422 0.26743 0.27067 0.28379 0.28663 0.30580 0.31151 0.31914 0.32175 0.32258 0.32449 0.32632 0.32709 0.32820 0.32951 0.33339 0.33405 0.33462 0.33561 0.33578 0.33672 0.33886 0.34028 0.34548 0.34618 0.35049 0.35128 0.35233 0.35953 0.36489 0.37494 0.37995 0.39136 0.39753 0.40375 0.40686 0.41272 0.42369 0.42512 0.43559 0.44067 0.45318 0.47111 0.48567 0.49150 0.49486 0.50055 0.51116 0.51581 0.53384 0.89606 1.03931 RFO step: Lambda=-2.88469117D-07. 1 2 3 0.00131660 0.00000236 0.00000000 0.00000226 0.00000022 0.00000022 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 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 2.80828 2.79356 2.72603 2.66506 2.77292 1.87612 2.81078 1.87187 2.76480 1.88481 2.40192 2.63773 2.76494 2.35246 2.77899 2.61737 1.93194 2.93188 2.90654 2.08983 2.91576 2.09322 2.91887 2.09454 2.90495 2.09774 2.09511 2.08243 2.10137 2.88136 2.65935 2.68521 2.66523 2.06238 2.64505 2.06577 2.08457 2.08658 2.08542 2.69810 2.69434 2.75860 2.06785 2.61324 2.85862 2.75479 2.06636 2.08175 2.09058 2.09046 1.93756 2.07743 1.87596 1.91512 1.87138 2.11711 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0.006667 YES YES YES YES -4.213474e-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 2 3 3 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 20 21 22 22 23 24 24 25 25 26 26 26 13 14 14 17 11 36 12 37 15 38 16 21 27 27 10 16 35 11 14 28 12 29 13 30 15 31 32 33 34 20 18 19 21 39 23 40 41 42 43 22 23 24 44 25 26 27 45 46 47 48 1.4861 1.4783 1.4426 1.4103 1.4674 0.9928 1.4874 0.9905 1.4631 0.9974 1.271 1.3958 1.4631 1.2449 1.4706 1.3851 1.0223 1.5515 1.5381 1.1059 1.543 1.1077 1.5446 1.1084 1.5372 1.1101 1.1087 1.102 1.112 1.5247 1.4073 1.421 1.4104 1.0914 1.3997 1.0932 1.1031 1.1042 1.1036 1.4278 1.4258 1.4598 1.0943 1.3829 1.5127 1.4578 1.0935 1.1016 1.1063 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 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 13 14 11 12 15 21 10 10 16 9 9 9 11 11 14 3 3 3 10 10 12 4 4 4 11 11 13 1 1 1 12 12 15 1 1 1 2 2 10 5 5 5 13 13 33 6 6 9 2 2 18 17 17 21 17 17 23 16 16 16 41 41 42 7 7 18 21 21 23 19 19 22 22 22 25 24 24 27 24 24 24 46 46 47 7 7 8 1 2 3 4 5 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 14 17 36 37 38 27 16 35 35 11 14 28 14 28 28 10 12 29 12 29 29 11 13 30 13 30 30 12 15 31 15 31 31 2 10 32 10 32 32 13 33 34 33 34 34 9 20 20 18 19 19 21 39 39 23 40 40 41 42 43 42 43 43 18 22 22 23 24 24 22 44 44 25 26 26 27 45 45 46 47 48 47 48 48 8 25 25 111.0137 119.0281 107.4844 109.7281 107.2219 121.3017 121.6002 117.0383 120.3476 111.857 109.63 109.9274 108.2371 107.0946 110.0471 105.7271 109.9642 110.7356 110.8841 108.5029 110.8995 109.4617 106.5415 110.4483 111.3141 109.7967 109.2353 107.3637 107.8438 109.9117 113.1713 109.4538 109.0477 107.092 110.4275 109.6466 107.6389 111.6792 110.2952 110.5496 106.3376 111.6698 109.5542 110.0224 108.6075 121.6358 122.5891 115.7749 124.0789 114.6687 121.2523 118.2032 122.6354 119.1106 119.4306 118.8422 121.7243 109.2504 108.9269 113.5659 107.0969 109.0723 108.7272 115.8783 121.7264 122.3929 117.3267 118.5756 124.097 121.3885 119.17 119.4398 119.1104 120.1284 120.7612 123.9086 121.1504 114.941 111.1105 111.1577 111.133 108.0666 108.0589 107.149 116.7459 115.3769 127.8772 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 13 13 13 17 17 17 14 14 36 36 36 37 37 37 38 38 38 27 27 21 21 16 16 16 35 35 35 10 10 35 35 9 9 9 14 14 14 28 28 28 9 9 9 11 11 11 28 28 28 3 3 3 10 10 10 29 29 29 4 4 4 11 11 11 30 30 30 1 1 1 12 12 12 31 31 31 6 6 6 9 9 9 2 2 19 19 2 2 18 18 17 17 39 39 17 17 40 40 7 7 18 18 21 21 24 24 21 21 23 23 22 22 26 26 22 22 22 25 25 25 24 24 45 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 25 25 25 13 13 13 14 14 14 14 14 14 17 17 11 11 11 12 12 12 15 15 15 21 21 27 27 10 10 10 10 10 10 16 16 16 16 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 12 15 31 2 10 32 1 10 32 18 19 10 12 29 11 13 30 13 33 34 18 22 8 25 11 14 28 11 14 28 6 20 6 20 3 12 29 3 12 29 3 12 29 1 2 32 1 2 32 1 2 32 4 13 30 4 13 30 4 13 30 1 15 31 1 15 31 1 15 31 5 33 34 5 33 34 5 33 34 41 42 43 41 42 43 21 39 21 39 23 40 23 40 7 22 7 22 22 44 22 44 23 24 23 24 19 44 19 44 25 26 25 26 27 45 27 45 46 47 48 46 47 48 7 8 7 63.1241 -174.6161 -55.849 177.6759 -65.3997 56.3342 -75.1137 166.1398 44.9367 11.8565 -168.2107 -169.0062 -49.2496 73.6623 76.3553 -163.1738 -44.6501 45.7723 164.6126 -77.0757 179.6624 0.2077 179.9808 -0.0927 72.3564 -167.573 -46.48 -119.129 0.9416 122.0346 -6.7916 173.3466 -174.9319 5.2063 -173.4087 67.4413 -54.5851 65.7088 -53.4411 -175.4676 -52.9072 -172.0572 65.9164 -63.8467 52.7384 174.8034 58.4085 174.9936 -62.9414 175.1325 -68.2824 53.7826 55.7539 -61.7627 177.1534 172.3223 54.8058 -66.2781 -67.0616 175.4219 54.3379 -177.0549 64.0597 -57.7879 -57.7828 -176.6681 61.4843 63.6291 -55.2562 -177.1038 166.6203 49.7517 -69.5776 -74.7721 168.3593 49.03 47.3028 -69.5658 171.1049 -52.6105 64.0657 -174.6112 127.2498 -116.0739 5.2491 -179.1854 3.4334 0.8862 -176.495 179.6292 0.2384 -0.436 -179.8268 179.8295 -0.7198 -2.6946 176.7561 -0.215 -179.7371 179.1576 -0.3645 179.5197 -0.1912 0.1007 -179.6101 0.3758 179.8967 -179.9308 -0.41 0.0645 -179.9765 -179.6252 0.3338 0.0453 -179.9799 -179.9134 0.0614 179.8968 59.5068 -59.7395 -0.1449 -120.5349 120.2189 -0.0333 179.8835 179.9905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 358.1944999999997 AuxInfo=1/0/N:26,20,19,23,25,18,15,24,16,17,22,21,13,27,10,12,11,14,9,5,6,8,4,3,2,7,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1,22.1/rA:48OOOOOO1OO1NCCCCCCC3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s10;s4s11;s1s12;s1s2s10;s5s13;s6s9;s2;s17;s17;s16;s7s18;s21;s19s22;s22;s24;s24;s7s8s25;s10;s11;s12;s13;s14;s15;s15;s9;s3;s4;s5;s18;s19;s20;s20;s20;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266304 0.000000 3.454398 4.191714 0.000000 3.626825 5.443595 2.734050 0.000000 3.598230 5.854284 4.864068 2.946729 0.000000 5.020677 4.093606 4.459362 5.921961 7.867675 0.000000 4.846863 4.787703 7.271390 7.891550 6.505439 8.859372 0.000000 6.843059 6.982841 9.144899 9.564850 7.763643 11.047260 2.196771 0.000000 2.958979 2.716060 3.661649 4.416740 5.818293 2.283472 7.257054 9.409105 0.000000 2.461520 2.373021 2.358228 3.787877 5.336526 2.775156 6.646868 8.765510 1.475543 0.000000 2.874930 3.727502 1.432909 2.415051 4.595341 3.647250 7.372487 9.357750 2.466694 1.552162 0.000000 2.430605 4.132622 2.445512 1.440247 3.182877 4.826870 7.087141 8.942003 3.066840 2.565228 1.547982 0.000000 1.445275 3.600755 2.990408 2.355216 2.421801 5.616694 5.646572 7.428432 3.627298 2.965405 2.555762 1.547829 0.000000 1.446027 1.436348 2.862725 4.102623 4.790908 4.088285 5.103327 7.216533 2.500607 1.548984 2.508338 2.896201 2.414593 0.000000 2.354613 4.601613 4.462395 3.026417 1.426338 6.829215 5.745526 7.278764 4.662257 4.334195 3.932878 2.576634 1.537760 3.697548 0.000000 4.330509 3.572089 4.556030 5.564866 7.199844 1.215752 8.319296 10.504768 1.413603 2.494955 3.470379 4.321154 5.023167 3.665107 6.061712 0.000000 2.872078 1.379357 5.202977 6.354422 6.208672 5.400074 3.592815 5.779809 4.049748 3.689559 4.919701 5.125309 4.235847 2.432706 4.980820 4.875514 0.000000 2.913467 2.454952 5.418013 6.306621 5.639888 6.528409 2.335519 4.528541 4.967971 4.403797 5.327724 5.263738 4.046115 2.899159 4.568737 5.992582 1.385369 0.000000 4.188337 2.324748 6.388978 7.666531 7.561614 5.742085 4.148927 6.194351 4.756298 4.653573 6.048303 6.374131 5.596910 3.661306 6.284287 5.255210 1.421918 2.462447 0.000000 5.172437 4.420291 5.946466 6.556641 7.928291 2.410990 8.988291 11.148191 2.452735 3.821663 4.736196 5.287392 5.943916 4.773648 6.716221 1.499693 5.560659 6.727599 5.708073 0.000000 4.259880 3.694434 6.763793 7.620938 6.632806 7.765049 1.354852 3.449079 6.285800 5.787284 6.734739 6.627464 5.331319 4.299591 5.643948 7.230230 2.385383 1.410067 2.795368 7.852594 0.000000 5.260809 4.175338 7.738547 8.766948 7.921306 8.051553 2.428299 4.046444 6.803043 6.479730 7.629085 7.660460 6.484048 5.124387 6.834528 7.536515 2.803565 2.478933 2.440303 8.004783 1.417803 0.000000 5.192073 3.602051 7.537207 8.747073 8.295824 7.107573 3.687860 5.457188 6.104369 5.960360 7.292264 7.510503 6.557254 4.827241 7.074846 6.622158 2.410811 2.832306 1.379391 6.993572 2.425626 1.418262 0.000000 6.600297 5.625693 9.087219 10.059768 8.973365 9.475136 2.829049 3.616116 8.244947 7.920476 9.035627 9.008002 7.754462 6.538619 7.971487 8.963770 4.252298 3.777642 3.791006 9.373737 2.460962 1.450577 2.535967 0.000000 6.984267 6.389194 9.463463 10.258238 8.869521 10.387149 2.456699 2.420133 9.001943 8.562091 9.513504 9.343631 7.965139 7.084627 8.033917 9.859214 5.019979 4.197524 4.867376 10.340660 2.788733 2.428072 3.751011 1.361353 0.000000 7.765717 6.509854 10.211336 11.303911 10.338730 10.079761 4.318947 4.898376 9.057468 8.862125 10.101304 10.173658 9.009900 7.594827 9.265454 9.598600 5.197902 5.020136 4.367980 9.873501 3.826235 2.542437 2.988644 1.490116 2.482001 0.000000 6.285323 6.115930 8.701024 9.307964 7.744610 10.193003 1.459711 1.197904 8.641881 8.073877 8.830515 8.531703 7.072593 6.537248 7.058580 9.653166 4.833976 3.703819 5.094070 10.249855 2.450150 2.863874 4.280217 2.464781 1.439028 3.829782 0.000000 3.432823 2.749464 2.516326 4.569207 6.320936 2.354981 7.085664 9.209605 2.149134 1.132382 2.188803 3.523979 3.948672 2.204935 5.388514 2.574957 4.016706 4.847005 4.794398 4.042038 6.161831 6.730977 6.105016 8.158133 8.870605 9.009158 8.471497 0.000000 3.884435 4.556166 2.067426 2.781160 5.344438 3.350716 8.460876 10.464220 2.700466 2.208088 1.113291 2.215173 3.533217 3.492645 4.770540 3.336376 5.836944 6.365576 6.855584 4.557380 7.774203 8.599624 8.154894 10.024902 10.560211 11.030857 9.917517 2.563414 0.000000 2.807603 4.420499 3.405260 2.100343 3.498477 4.764796 7.584008 9.460725 2.884849 2.945718 2.206242 1.109774 2.217938 3.434944 2.756291 4.065639 5.453884 5.715661 6.590740 4.761835 7.054182 7.995233 7.752314 9.348160 9.747140 10.448433 9.006218 3.975050 2.520995 0.000000 2.102277 3.962119 2.719340 2.526371 2.581068 6.118765 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6.596515 10.351902 11.642826 10.873717 11.063081 4.881015 5.618830 9.144392 8.993410 10.255712 10.389496 9.283039 7.757012 9.685489 10.196175 5.307575 5.282338 4.334584 10.451848 4.227057 2.887548 2.997792 2.172252 3.251038 1.106221 4.537425 9.097899 11.142937 10.560261 9.318199 7.817564 8.939030 9.990702 8.483342 11.128229 12.420747 11.484750 6.262059 4.869044 11.499596 10.463080 9.831748 2.459382 3.516360 1.786846 1.780248 0.000000 0.2901112 0.0941233 0.0763603 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= 295 295 295 296 296 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20910 NPrTT= 107583 LenC2= 16681 LenP2D= 50757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.15D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 293 295 295 295 295 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1352.84824121088 -1352.71160707558 0.136634135304 -1353.17795139414 -0.466344318565 -1353.01426961437 0.163681779771 -1353.31763750975 -0.303367895378 -1353.37048756264 -0.052850052889 -1353.37343004644 -0.002942483802 -1353.37443069526 -0.001000648824 -1353.37447480292 -0.000044107658 -1353.37448131723 -0.000006514309 -1353.37437934480 0.000101972428 -1353.37438899416 -0.000009649359 -1353.37438598465 0.000003009507 -1353.37438968169 -0.000003697038 -1353.37438984404 -0.000000162353 -1353.37438984777 -0.000000003724 -1353.37438984795 -0.000000000183 -1353.37438984797 -0.000000000017 -1353.37438984797 0.000000000000 -1353.37438985 19 1.348474995246e+03 -8.278675490195e+03 3.020962313167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 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. -1.59359925e+00 1.47613310e+00 -1.31405281e+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 8 8 8 8 8 8 8 8 7 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 0.003668363 0.004171133 -0.009263597 -0.012914694 0.007129830 0.007674291 0.009643988 -0.010289859 0.020462146 -0.008853301 -0.024860067 0.007171858 -0.004962441 -0.029405582 0.005425790 -0.020978145 0.032484012 0.060116915 0.000673733 -0.004995276 0.000835361 0.046218318 -0.066336618 0.007243721 0.007884646 0.004555240 0.005476867 -0.009016617 0.001650685 0.009030079 -0.000373032 0.011964752 -0.003710933 0.007214688 0.009502506 0.000020862 0.000185198 0.000787988 -0.009291966 -0.003707467 0.015240127 -0.007151979 0.006951310 -0.002126936 0.004262287 0.020296114 -0.042490887 -0.045473727 -0.001212006 0.015547472 -0.002376518 0.007091876 -0.006528550 0.001283157 -0.004136443 -0.002680442 0.000364960 -0.005597749 0.013833352 -0.011904397 -0.016928558 0.010045639 0.001241211 0.002135970 0.000211202 -0.000337281 0.011372170 0.007441016 -0.003399606 -0.009240637 0.010359453 -0.001067723 0.015851548 -0.013230315 0.000637963 0.009576846 0.009844121 -0.003062029 -0.032511125 0.037925022 -0.003451572 -0.000949807 -0.009124108 -0.014993647 0.001651177 0.001492109 -0.007882885 0.004728737 0.003222305 0.000012752 -0.004102390 -0.002495730 -0.004079404 -0.003225762 0.000105875 0.001823936 -0.004911112 0.007032624 0.001302642 -0.001295570 0.008946224 -0.003185317 -0.000760055 0.001998781 -0.003803127 -0.001959212 -0.000675006 -0.000683002 -0.008105900 -0.001157533 0.000475246 -0.000867252 0.001465038 0.001384089 0.000958876 0.000383194 -0.000202475 -0.002675778 0.002071827 0.000289393 0.000861498 -0.001419360 0.002401868 0.004871586 -0.000820758 -0.001350235 -0.000587943 -0.005133846 -0.001743961 0.000671156 0.001398781 -0.000161948 0.001149824 0.001390195 -0.000390958 0.000914600 -0.003152579 0.000499975 -0.002116594 0.002720262 0.001742487 -0.002582633 0.002002687 -0.002211565 0.066336618 0.013233493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1353.40278254373 -1353.40281008409 -0.000027540361 -1353.40280969681 0.000000387280 -1353.40281026287 -0.000000566059 -1353.40281029822 -0.000000035351 -1353.40281032562 -0.000000027392 -1353.40281032664 -0.000000001023 -1353.40281032673 -0.000000000087 -1353.40281032678 -0.000000000052 -1353.40281033 9 1.347245768717e+03 -8.206887826873e+03 2.985622830014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 939524096 MDV= 939323971 LenX= 939323971 LenY= 939226186 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 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 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 V V V V V V V V V V V V V V V V V V -18.826775 -18.822331 -18.814909 -18.798632 -18.780401 -18.756592 -18.750108 -18.741201 -14.042517 -10.033003 -10.031198 -10.013801 -9.995977 -9.995095 -9.986486 -9.977078 -9.974859 -9.970867 -9.958832 -9.949621 -9.941191 -9.936182 -9.928003 -9.927979 -9.927665 -9.918262 -9.913375 -1.021139 -1.013926 -0.982886 -0.958713 -0.955294 -0.947150 -0.946937 -0.920308 -0.861797 -0.810186 -0.773826 -0.742392 -0.735544 -0.706815 -0.696341 -0.678511 -0.672550 -0.647475 -0.626185 -0.600557 -0.589968 -0.571169 -0.565880 -0.557242 -0.532745 -0.526655 -0.508906 -0.494359 -0.492152 -0.481755 -0.474250 -0.472418 -0.457646 -0.445129 -0.437912 -0.425169 -0.420918 -0.418429 -0.417039 -0.410155 -0.407690 -0.400087 -0.393197 -0.392173 -0.385916 -0.377898 -0.373296 -0.369753 -0.369105 -0.364810 -0.361651 -0.358857 -0.349859 -0.345086 -0.336852 -0.332159 -0.323566 -0.317231 -0.310490 -0.306747 -0.304097 -0.302310 -0.291007 -0.267445 -0.261880 -0.255168 -0.237400 -0.235400 -0.230493 -0.226686 -0.215648 -0.212792 -0.211226 -0.102417 -0.057727 -0.041480 -0.034633 -0.020445 0.019197 0.028887 0.033377 0.045518 0.055948 0.060531 0.070231 0.072504 0.075588 0.088954 0.092109 0.096757 0.099762 0.104973 0.109315 0.112667 0.113724 0.123276 0.128518 0.132187 0.137210 0.140244 0.143095 0.144570 0.148928 0.149639 0.150292 0.156613 0.158282 0.162437 0.165182 0.167432 0.176401 0.184708 0.189720 0.199922 0.201565 0.209531 0.212300 0.223780 0.226340 0.230137 0.234917 0.237592 0.241268 0.246641 0.250271 0.258267 0.263896 0.272654 0.274204 0.282838 0.289761 0.294231 0.305017 0.306332 0.310443 0.317290 0.323485 0.325751 0.326353 0.337454 0.342231 0.347397 0.351945 0.360932 0.363371 0.365452 0.368898 0.371663 0.378144 0.384676 0.388330 0.397014 0.401163 0.401631 0.405697 0.410069 0.413956 0.428411 0.434223 0.446301 0.451489 0.455212 0.463316 0.466753 0.474543 0.484865 0.496061 0.501222 0.506965 0.515580 0.528218 0.540024 0.544452 0.565815 0.579282 0.584806 0.592522 0.602709 0.611699 0.614864 0.622245 0.631629 0.637030 0.644937 0.661059 0.672154 0.695685 0.703429 0.727964 0.731825 0.752820 0.755929 0.761002 0.785857 0.788614 0.802732 0.808367 0.818384 0.819329 0.823522 0.836284 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5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13243 0.85928 0.94517 0.93085 1.27177 1.00095 1.12803 0.43541 0.21077 0.34511 1.13230 0.85936 0.94117 0.90807 1.01011 1.16847 1.26517 0.21282 0.33970 0.43447 1.13233 0.85948 0.94175 0.92859 1.24282 1.11439 1.08578 0.46451 0.32756 0.35466 1.13233 0.85950 0.93815 0.93369 1.01855 1.12359 1.29750 0.25699 0.42310 0.51244 1.13235 0.85950 0.94606 0.90651 1.14071 1.06106 1.23726 0.34080 0.37624 0.43612 1.13251 0.85922 0.97102 0.86518 1.14569 1.14187 1.09182 0.37309 0.41529 0.28146 1.13240 0.85924 0.95377 0.90262 1.06417 1.12811 1.22670 0.23256 0.29543 0.45433 1.13254 0.85912 0.97997 0.85509 1.24832 1.09182 1.03072 0.39265 0.23974 0.36777 1.15917 0.83113 0.82423 0.72056 1.02607 1.10242 0.98360 0.19134 0.36679 0.19687 1.17431 0.81399 0.73093 0.59813 0.85730 0.89539 0.85912 0.00269 0.10397 0.03776 1.17443 0.81396 0.73852 0.59451 0.92913 0.87384 0.74791 0.23850 0.04999 0.02262 1.17445 0.81399 0.74310 0.55818 0.86196 0.77325 0.90949 0.12255 0.03728 0.16498 1.17444 0.81395 0.74695 0.54097 0.84056 0.77720 0.93359 0.07038 0.00911 0.10885 1.17452 0.81388 0.75326 0.61228 0.88978 0.74603 0.85177 0.10682 0.04663 0.18006 1.17439 0.81417 0.74163 0.64690 0.96083 0.74641 0.88458 0.22181 0.07727 0.10548 1.17458 0.81422 0.79580 0.23329 0.81015 0.77692 0.88469 0.09067 0.14219 0.03608 1.17447 0.81398 0.77801 0.31830 0.74990 0.96290 0.81261 -0.03794 -0.13103 0.17968 1.17424 0.81402 0.74316 0.56918 0.90824 0.93618 0.81989 0.05692 0.17540 0.25841 1.17432 0.81408 0.74551 0.57082 0.92387 0.91644 0.79671 0.09851 0.15384 0.23908 1.17419 0.81432 0.72600 0.71648 0.93696 0.92340 0.87876 0.22857 0.22097 0.15909 1.17442 0.81369 0.76941 0.37309 0.92311 0.80549 0.80649 -0.04671 -0.01019 0.18460 1.17425 0.81386 0.74499 0.47886 0.90886 0.90390 0.83011 -0.10799 -0.19494 0.21370 1.17437 0.81400 0.75082 0.57405 0.92683 0.92669 0.76202 0.06464 0.11982 0.24512 1.17447 0.81388 0.76481 0.36576 0.90934 0.92285 0.72101 -0.19307 -0.07590 0.19097 1.17432 0.81406 0.74799 0.56428 0.94195 0.88874 0.80859 0.23483 0.05298 0.25408 1.17417 0.81430 0.72208 0.74177 0.91905 0.89499 0.92587 0.22767 0.18162 0.20850 1.17462 0.81391 0.80200 0.24325 0.76525 0.91460 0.76719 0.14192 0.08312 0.16710 0.50661 0.19141 0.51234 0.19244 0.51254 0.24092 0.50947 0.24166 0.51030 0.21250 0.51320 0.24798 0.51391 0.30469 0.48808 0.17151 0.47855 0.16116 0.48099 0.15176 0.47354 0.16154 0.50695 0.18132 0.51110 0.23030 0.50426 0.24317 0.50319 0.24033 0.51018 0.27277 0.51625 0.23534 0.50974 0.23571 0.50996 0.24779 0.50585 0.25319 0.50593 0.25337 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 O O O O O O O O N 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 -0.259758 -0.271644 -0.451879 -0.495855 -0.436601 -0.277147 -0.249333 -0.197740 -0.402185 -0.073594 -0.183406 -0.159231 -0.015982 -0.175020 -0.373474 0.241401 0.379120 -0.455653 -0.433174 -0.778749 0.206586 0.234415 -0.358353 0.405858 -0.481817 -0.810017 0.127041 0.301979 0.295213 0.246539 0.248872 0.277200 0.238822 0.181408 0.340412 0.360285 0.367250 0.364922 0.311733 0.258594 0.252566 0.256475 0.217058 0.248408 0.254549 0.242249 0.240955 0.240703 0.00000 -1.03623669e+00 2.36450462e+00 -1.11154777e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6339 6.0100 -2.8253 7.1442 -144.6751 -177.2157 -158.3303 42.1956 5.0569 -14.2299 15.3986 -17.1420 1.7434 42.1956 5.0569 -14.2299 12.5394 225.0389 92.3671 -10.8919 67.0260 -54.9365 4.8314 18.1043 35.4959 43.1990 -12294.6434 -4434.5365 -897.5318 1276.4517 373.3198 -175.6586 -44.0098 355.0975 135.2391 -2964.4046 -2270.9705 -767.2789 -222.5898 67.3919 -91.6483 0 -1353.4028103 8.051E-9 3.459E-5 11.44848,-12.7446686,1.2961886,31.3713743,3.7597056,-10.5795767 C01 [X(C18H21N1O8)] -1.0362367 2.3645046 -1.1115478 @ -0.000033849 -0.000022425 -0.000015607 -0.000046474 -0.000025124 0.000020582 -0.000002968 0.000007858 0.000005205 -0.000024595 -0.000032026 0.000017955 -0.000030466 0.000031511 -0.000026616 0.000003541 0.000067119 -0.000073821 0.000075282 -0.000069600 0.000043872 0.000021768 -0.000020301 0.000083748 -0.000049663 0.000035336 0.000098376 0.000021801 0.000000648 -0.000012264 0.000023296 0.000027798 -0.000008735 0.000006983 0.000037432 -0.000044448 0.000040752 -0.000025106 -0.000024271 0.000108215 0.000045090 -0.000030870 -0.000033440 0.000016657 0.000018211 -0.000053276 -0.000069053 0.000050734 0.000048184 0.000012237 -0.000001729 -0.000038619 -0.000005826 -0.000007585 -0.000051529 -0.000007321 0.000008203 0.000065451 0.000019022 -0.000023841 -0.000039675 0.000081628 0.000006242 0.000012921 -0.000000972 0.000000049 0.000020199 -0.000023733 0.000002132 0.000000011 -0.000011521 0.000003594 0.000004261 -0.000014857 0.000059793 0.000005092 -0.000001582 -0.000010387 -0.000072814 0.000019329 -0.000200858 0.000004573 0.000030661 -0.000011717 -0.000004746 -0.000030170 0.000001814 -0.000002568 -0.000021077 -0.000005597 -0.000018265 -0.000000775 0.000006261 -0.000001130 0.000003026 -0.000003204 0.000019257 0.000013173 0.000016068 0.000007699 0.000001629 0.000010155 0.000050683 -0.000026757 -0.000005766 -0.000004990 0.000001698 0.000004321 0.000001051 0.000001605 -0.000003200 -0.000010960 -0.000019057 0.000040981 -0.000001467 -0.000010618 0.000005272 0.000022288 -0.000000462 -0.000005264 0.000001376 0.000011607 0.000004205 -0.000018873 0.000009886 0.000001045 -0.000023967 0.000011609 0.000004423 0.000000907 -0.000002571 -0.000003193 -0.000006490 -0.000013355 0.000010890 -0.000003880 -0.000006931 0.000001613 0.000002895 -0.000014587 -0.000006575 0.000006218 -0.000010750 -0.000000196 358.1944999999997 AuxInfo=1/0/N:26,20,19,23,25,18,15,24,16,17,22,21,13,27,10,12,11,14,9,5,6,8,4,3,2,7,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1,22.1/rA:48OOOOOO1OO1NCCCCCCC3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s10;s4s11;s1s12;s1s2s10;s5s13;s6s9;s2;s17;s17;s16;s7s18;s21;s19s22;s22;s24;s24;s7s8s25;s10;s11;s12;s13;s14;s15;s15;s9;s3;s4;s5;s18;s19;s20;s20;s20;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000118328 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H21NO8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.1944999999997 0 1 AuxInfo=1/0/N:26,20,19,23,25,18,15,24,16,17,22,21,13,27,10,12,11,14,9,5,6,8,4,3,2,7,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1,22.1/rA:48OOOOOO1OO1NCCCCCCC3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s10;s4s11;s1s12;s1s2s10;s5s13;s6s9;s2;s17;s17;s16;s7s18;s21;s19s22;s22;s24;s24;s7s8s25;s10;s11;s12;s13;s14;s15;s15;s9;s3;s4;s5;s18;s19;s20;s20;s20;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29323.inp" -scrdir="/scratch/" chk=000118328-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 000118328 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 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000464 0.000080 0.074969 0.024838 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.996928e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2520.6163944000 312 732 312 100 100 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 48 48 48 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 0 358.1944999999997 AuxInfo=1/0/N:26,20,19,23,25,18,15,24,16,17,22,21,13,27,10,12,11,14,9,5,6,8,4,3,2,7,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1,22.1/rA:48OOOOOO1OO1NCCCCCCC3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s10;s4s11;s1s12;s1s2s10;s5s13;s6s9;s2;s17;s17;s16;s7s18;s21;s19s22;s22;s24;s24;s7s8s25;s10;s11;s12;s13;s14;s15;s15;s9;s3;s4;s5;s18;s19;s20;s20;s20;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.349431 0.000000 3.501261 4.206317 0.000000 3.728245 5.587569 2.853278 0.000000 3.732215 6.048055 4.758103 2.818665 0.000000 5.022607 4.730018 4.195603 5.129641 7.327361 0.000000 5.029034 4.866162 7.057186 8.024321 6.837906 9.406848 0.000000 7.141901 7.174382 9.010443 9.802407 8.218671 11.671183 2.308655 0.000000 2.939173 2.756763 3.731145 4.459738 5.881037 2.319636 7.381899 9.651907 0.000000 2.477531 2.406509 2.407164 3.848849 5.356572 2.830803 6.660459 8.889365 1.470577 0.000000 2.898467 3.761977 1.467366 2.474335 4.541449 3.152132 7.330539 9.418524 2.503701 1.551484 0.000000 2.442186 4.193711 2.465752 1.487398 3.152661 4.195076 7.160942 9.131546 3.073854 2.548438 1.542954 0.000000 1.486076 3.684847 2.980422 2.430300 2.466289 5.305482 5.755077 7.652903 3.641389 2.971453 2.549320 1.544601 0.000000 1.478288 1.442556 2.887734 4.210766 4.884810 4.322219 5.135043 7.368437 2.459266 1.538075 2.503269 2.893882 2.443215 0.000000 2.443669 4.786916 4.418111 2.981178 1.463068 6.494199 6.036723 7.679446 4.753089 4.383302 3.932567 2.572440 1.537231 3.775257 0.000000 4.291862 3.981606 4.430937 5.098584 6.898873 1.271042 8.727301 11.009166 1.385054 2.493094 3.182783 3.917055 4.815291 3.766805 5.881158 0.000000 3.030262 1.410288 5.152194 6.533925 6.499233 6.127757 3.665753 5.958063 4.148341 3.728555 4.949559 5.226640 4.366890 2.458502 5.257807 5.373405 0.000000 3.085861 2.488665 5.285855 6.466231 5.947467 7.080733 2.378229 4.685907 5.054483 4.412009 5.312520 5.344156 4.165040 2.911187 4.850787 6.377276 1.407268 0.000000 4.346634 2.383441 6.363358 7.866206 7.874730 6.758002 4.205841 6.337938 4.923731 4.738822 6.116720 6.506971 5.741747 3.708792 6.587619 5.968750 1.420950 2.464625 0.000000 5.186491 4.800729 5.906850 6.219851 7.776144 2.455214 9.519391 11.797408 2.465736 3.849052 4.586986 5.035166 5.844587 4.881042 6.668991 1.524748 6.087064 7.183834 6.462920 0.000000 4.431466 3.743729 6.583674 7.769283 6.966732 8.422096 1.395827 3.586728 6.401931 5.797745 6.706032 6.708507 5.445862 4.313717 5.947285 7.700904 2.417763 1.410376 2.811217 8.425473 0.000000 5.448154 4.247013 7.598967 8.947359 8.283236 8.933405 2.466352 4.148230 6.970803 6.531631 7.642895 7.779404 6.626375 5.164787 7.172091 8.170329 2.840593 2.487020 2.463915 8.744701 1.427775 0.000000 5.374963 3.678152 7.467357 8.952283 8.650300 8.151820 3.735406 5.569506 6.296733 6.046212 7.350539 7.653797 6.714031 4.882499 7.414141 7.365414 2.435742 2.838882 1.399702 7.820773 2.437301 1.425786 0.000000 6.795249 5.706471 8.923573 10.240223 9.357487 10.388300 2.861603 3.674162 8.427203 7.975157 9.044449 9.131908 7.901165 6.585438 8.323716 9.624795 4.298950 3.797184 3.823272 10.163418 2.482616 1.459787 2.549006 0.000000 7.176315 6.473133 9.256458 10.414894 9.244353 11.178754 2.468622 2.429647 9.170599 8.599196 9.494314 9.447841 8.096098 7.126239 8.368601 10.441350 5.079384 4.225010 4.913622 11.064994 2.815846 2.451015 3.781836 1.382869 0.000000 7.984300 6.617315 10.095419 11.522554 10.755645 11.164178 4.374303 4.947426 9.286418 8.959795 10.155815 10.338145 9.190019 7.673534 9.653410 10.382824 5.262896 5.062067 4.420762 10.790647 3.871249 2.576064 3.021078 1.512719 2.518032 0.000000 6.470987 6.201473 8.469272 9.439998 8.093938 10.813262 1.463141 1.244871 8.785724 8.093240 8.787568 8.612314 7.185212 6.574091 7.362316 10.118476 4.908138 3.745331 5.155203 10.856351 2.492236 2.907033 4.330814 2.507318 1.457770 3.888256 0.000000 3.433143 2.730360 2.546342 4.610612 6.298609 2.711099 7.005995 9.232372 2.119944 1.105888 2.153786 3.478821 3.929035 2.180550 5.403059 2.721221 3.974327 4.769714 4.801046 4.137274 6.077519 6.685759 6.102175 8.111823 8.805274 9.007747 8.392173 0.000000 3.879636 4.564056 2.128634 2.798056 5.263570 2.495073 8.414138 10.519701 2.703617 2.173671 1.107686 2.197057 3.515346 3.461484 4.756803 2.867210 5.848363 6.339634 6.910933 4.266271 7.737900 8.605857 8.204407 10.027568 10.535926 11.079923 9.869875 2.505772 0.000000 2.706678 4.393957 3.422881 2.143078 3.535416 3.971485 7.678246 9.690965 2.796609 2.842605 2.183494 1.108382 2.177691 3.328945 2.780289 3.497235 5.504228 5.772683 6.681955 4.357502 7.135717 8.113100 7.876547 9.485100 9.878423 10.623397 9.119352 3.853132 2.500467 0.000000 2.136434 3.977900 2.642360 2.646271 2.617471 5.825781 5.409045 7.195378 4.334372 3.334031 2.802061 2.181780 1.110078 2.666261 2.170061 5.500132 4.480614 4.057952 5.897266 6.671958 5.259333 6.531127 6.765189 7.741377 7.822852 9.093520 6.817026 4.081211 3.832187 3.094297 0.000000 2.125231 2.119379 2.547167 4.320100 4.931059 4.968987 4.745537 6.887688 3.421824 2.185819 2.767282 3.266088 2.663069 1.108685 4.046243 4.630136 2.686429 2.771201 3.977832 5.863377 4.087628 5.060620 4.979571 6.407968 6.822360 7.576751 6.170937 2.486345 3.790883 3.977862 2.402478 0.000000 2.599531 4.771528 5.067816 4.012592 2.064455 7.234004 5.206354 6.733269 5.291160 4.903618 4.706520 3.507499 2.170573 3.975638 1.101977 6.527743 4.946165 4.326800 6.234304 7.255928 5.248287 6.493852 6.887428 7.541886 7.494047 8.898219 6.459544 5.884651 5.627314 3.730482 2.562006 4.174161 0.000000 2.773794 5.027898 4.976781 3.264264 2.139770 6.314180 6.750958 8.445962 4.582054 4.559242 4.182998 2.746244 2.184072 4.157777 1.111997 5.592458 5.622162 5.417290 6.853366 6.165556 6.533720 7.644257 7.748592 8.826574 8.969481 10.076105 8.062528 5.646957 4.843079 2.491612 3.091656 4.673054 1.798026 0.000000 2.687738 2.456776 4.429112 4.909327 5.859609 3.232254 6.957247 9.218482 1.022336 2.138841 3.239440 3.450286 3.678590 2.510443 4.576317 2.096280 3.722174 4.657544 4.424920 2.613055 5.942584 6.447349 5.759965 7.882599 8.650148 8.711165 8.321884 2.874176 3.603270 3.041548 4.481335 3.600925 4.959863 4.307574 0.000000 4.022042 5.079074 0.992800 2.368524 4.413712 4.811213 7.543517 9.365133 4.475479 3.268446 2.003546 2.542126 3.142782 3.693693 4.383043 5.109345 5.971066 5.954083 7.239866 6.552145 7.219511 8.327167 8.300198 9.610576 9.835259 10.845747 8.938251 3.502306 2.464589 3.562055 2.700592 3.323409 5.119188 4.986400 5.159117 0.000000 4.459101 6.189448 3.344783 0.990549 3.579897 4.926228 8.960288 10.775914 4.643316 4.225449 2.793205 2.046513 3.289267 4.863042 3.765948 5.022807 7.249425 7.305534 8.528992 6.073109 8.640892 9.770006 9.681952 11.096149 11.326472 12.339588 10.386948 4.925987 2.718921 2.334484 3.608683 5.068300 4.843400 3.822164 5.180495 2.842028 0.000000 3.946105 6.202766 4.285126 1.985534 0.997397 6.840690 7.498627 8.975775 5.673774 5.119379 4.067055 2.706024 2.519360 4.922362 1.999867 6.555592 6.828954 6.412304 8.216452 7.504282 7.533679 8.832420 9.099221 9.976989 9.932352 11.356649 8.807270 6.015494 4.649300 3.152064 2.658473 4.965296 2.871690 2.497924 5.812057 3.809291 2.676879 0.000000 2.532973 2.797861 4.688364 5.621543 4.940912 6.977100 2.568921 4.738719 4.968917 4.185704 4.791541 4.638055 3.324705 2.657697 3.954820 6.333735 2.197273 1.091364 3.466764 7.247430 2.162845 3.461452 3.928959 4.644966 4.822209 6.005657 4.031564 4.682446 5.874311 5.169242 3.101991 2.375645 3.433310 4.658172 4.661072 5.228068 6.513737 5.422726 0.000000 4.754684 2.557516 6.571865 8.136310 8.431255 6.299815 5.297936 7.424035 4.657160 4.695488 6.188957 6.718097 6.177644 3.984150 7.101654 5.507303 2.170884 3.441223 1.093158 5.861863 3.903935 3.462938 2.182501 4.726844 5.905896 5.084112 6.231935 4.645163 6.842795 6.786050 6.437356 4.412380 6.874032 7.249180 4.180745 7.501848 8.699320 8.687076 4.357491 0.000000 5.844545 5.766748 6.345463 6.303810 7.994226 2.738155 10.414416 12.671586 3.227433 4.543533 4.974009 5.301010 6.293501 5.675821 7.006130 2.156567 7.077670 8.102817 7.525914 1.103108 9.377606 9.763981 8.882548 11.185901 12.046552 11.847379 11.775141 4.877177 4.467858 4.514029 7.160253 6.636175 7.697355 6.405224 3.457341 6.866692 5.992679 7.636404 8.072907 6.954345 0.000000 5.953842 5.162336 6.530860 7.167141 8.772668 2.802045 9.958306 12.254353 3.157183 4.428742 5.326927 5.963018 6.725046 5.450227 7.634886 2.153190 6.386516 7.604022 6.549649 1.104171 8.776251 8.940160 7.885324 10.333099 11.332072 10.827135 11.247890 4.476427 4.983406 5.375906 7.482618 6.384174 8.166631 7.183646 3.307233 7.249009 7.030070 8.509140 7.797920 5.797733 1.775446 0.000000 4.860300 4.543407 6.246085 6.358890 7.525382 3.369335 9.047436 11.288841 2.581073 4.049730 4.893771 5.084719 5.662102 4.773831 6.311839 2.210917 5.710663 6.779285 6.045404 1.103558 7.959423 8.245824 7.344931 9.629774 10.525051 10.243691 10.344236 4.522685 4.783337 4.319282 6.574246 5.840357 6.786911 5.725387 2.284352 6.896167 6.315545 7.383667 6.880830 5.489534 1.797289 1.794289 0.000000 6.372781 4.539200 8.408779 9.956915 9.711482 8.768657 4.637681 6.238612 7.019886 6.881563 8.257455 8.624069 7.747435 5.831452 8.447417 7.977932 3.425350 3.933101 2.156299 8.306496 3.434256 2.182649 1.094260 2.793728 4.161829 2.670311 4.996469 6.857379 9.052602 8.793132 7.831340 5.970884 7.924521 8.725172 6.466116 9.274020 10.653742 10.154769 5.023150 2.508004 9.388117 8.245983 7.822616 0.000000 8.248351 7.557985 10.305158 11.447719 10.176357 12.263833 3.440034 2.683199 10.258574 9.690525 10.575118 10.511695 9.137743 8.217806 9.349590 11.524015 6.159358 5.316433 5.914691 12.124211 3.908259 3.458034 4.700173 2.161576 1.093470 2.746442 2.159889 9.882077 11.620747 10.945662 8.841602 7.894328 8.437675 9.954201 9.725618 10.863959 12.370178 10.894142 5.882975 6.865899 13.110465 12.372317 11.566052 4.911285 0.000000 8.905525 7.653887 11.010613 12.398764 11.482795 12.237703 4.884112 4.945738 10.340930 9.978511 11.126960 11.262655 10.053692 8.652881 10.441115 11.459518 6.277504 5.941187 5.504550 11.874101 4.650812 3.496647 4.106622 2.168471 2.621695 1.101615 4.079446 10.036757 12.076560 11.573425 9.909475 8.501396 9.626402 10.895992 9.760421 11.725073 13.243666 12.127151 6.812868 6.185582 12.924943 11.922825 11.310115 3.761019 2.384203 0.000000 8.200981 6.591775 10.012608 11.677044 11.159411 10.961302 4.882511 5.622439 9.242250 8.878088 10.126861 10.472708 9.425868 7.692498 10.048350 10.261681 5.305754 5.283678 4.333876 10.706594 4.226233 2.886381 2.999131 2.172610 3.253152 1.106285 4.539893 8.791108 11.002868 10.791213 9.294101 7.555062 9.378269 10.489486 8.748345 10.808735 12.466076 11.684969 6.278407 4.864565 11.788435 10.651885 10.249169 2.459900 3.519069 1.786984 0.000000 7.993216 6.596515 10.351903 11.642826 10.873717 11.063081 4.881015 5.618830 9.144393 8.993411 10.255713 10.389496 9.283038 7.757013 9.685489 10.196175 5.307575 5.282338 4.334584 10.451848 4.227057 2.887548 2.997792 2.172252 3.251038 1.106221 4.537425 9.097899 11.142937 10.560262 9.318200 7.817564 8.939030 9.990702 8.483343 11.128229 12.420748 11.484750 6.262060 4.869044 11.499596 10.463080 9.831748 2.459382 3.516360 1.786846 1.780249 0.000000 C18H21NO8 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 0 358.1944999999997 AuxInfo=1/0/N:26,20,19,23,25,18,15,24,16,17,22,21,13,27,10,12,11,14,9,5,6,8,4,3,2,7,1/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,14.3,21.1,22.1/rA:48OOOOOO1OO1NCCCCCCC3C3C3C3CC3C3C3C3C3CC3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s10;s4s11;s1s12;s1s2s10;s5s13;s6s9;s2;s17;s17;s16;s7s18;s21;s19s22;s22;s24;s24;s7s8s25;s10;s11;s12;s13;s14;s15;s15;s9;s3;s4;s5;s18;s19;s20;s20;s20;s23;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2901112 0.0941233 0.0763603 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= 20910 NPrTT= 107583 LenC2= 16681 LenP2D= 50757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 4.15D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 293 295 295 295 295 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1352.88627559528 -1352.53087584523 0.355399750053 -1353.12835301646 -0.597477171232 -1353.20479935454 -0.076446338074 -1353.36794136910 -0.163142014561 -1353.39433243876 -0.026391069667 -1353.40170009601 -0.007367657251 -1353.40276529853 -0.001065202515 -1353.40284743007 -0.000082131538 -1353.40285807039 -0.000010640321 -1353.40269690900 0.000161161394 -1353.40270517542 -0.000008266427 -1353.40269894288 0.000006232545 -1353.40270647883 -0.000007535948 -1353.40270682462 -0.000000345799 -1353.40270683030 -0.000000005680 -1353.40270683087 -0.000000000561 -1353.40270683097 -0.000000000103 -1353.40270683096 0.000000000009 -1353.40270683 19 1.347246186166e+03 -8.206888534403e+03 2.985623247006e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314938 IEndB= 314938 NGot= 939524096 MDV= 939323455 LenX= 939323455 LenY= 939225670 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 6.47D+02 1.41D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 2.00D+02 2.01D+00. 144 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 9.26D-01 8.13D-02. 144 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 5.49D-04 2.10D-03. 108 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 1.02D-07 2.46D-05. 12 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 1.43D-11 3.33D-07. 2 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 4.28D-15 6.93D-09. InvSVY: IOpt=1 It= 1 EMax= 6.75D-14 Solved reduced A of dimension 698 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.349 -25.706 258.363 5.496 9.679 143.577 543.581 -101.628 530.591 20.038 24.482 246.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7794.700S Tue Oct 3 14:25:02 2017 -18.82676 -18.82233 -18.81490 -18.79864 -18.78042 -18.75659 -18.75009 -18.74119 -14.04252 -10.03300 -10.03120 -10.01379 -9.99597 -9.99509 -9.98648 -9.97708 -9.97485 -9.97087 -9.95883 -9.94961 -9.94118 -9.93618 -9.92800 -9.92798 -9.92766 -9.91826 -9.91337 -1.02113 -1.01392 -0.98289 -0.95871 -0.95529 -0.94716 -0.94694 -0.92030 -0.86180 -0.81019 -0.77382 -0.74239 -0.73554 -0.70681 -0.69634 -0.67851 -0.67255 -0.64747 -0.62619 -0.60055 -0.58997 -0.57117 -0.56588 -0.55724 -0.53275 -0.52666 -0.50891 -0.49436 -0.49215 -0.48175 -0.47424 -0.47241 -0.45764 -0.44513 -0.43791 -0.42517 -0.42091 -0.41843 -0.41704 -0.41015 -0.40769 -0.40009 -0.39320 -0.39217 -0.38592 -0.37789 -0.37329 -0.36975 -0.36910 -0.36481 -0.36165 -0.35886 -0.34985 -0.34508 -0.33685 -0.33215 -0.32356 -0.31723 -0.31049 -0.30675 -0.30409 -0.30231 -0.29100 -0.26744 -0.26188 -0.25518 -0.23740 -0.23539 -0.23049 -0.22668 -0.21564 -0.21279 -0.21122 -0.10241 -0.05772 -0.04148 -0.03462 -0.02044 0.01919 0.02888 0.03338 0.04551 0.05595 0.06053 0.07024 0.07250 0.07559 0.08896 0.09212 0.09676 0.09977 0.10498 0.10931 0.11267 0.11373 0.12328 0.12853 0.13219 0.13721 0.14026 0.14310 0.14458 0.14893 0.14964 0.15030 0.15662 0.15830 0.16246 0.16520 0.16745 0.17641 0.18472 0.18974 0.19993 0.20157 0.20954 0.21231 0.22378 0.22635 0.23015 0.23493 0.23761 0.24131 0.24667 0.25030 0.25828 0.26391 0.27267 0.27423 0.28286 0.28978 0.29423 0.30504 0.30636 0.31045 0.31731 0.32350 0.32576 0.32637 0.33746 0.34225 0.34740 0.35193 0.36096 0.36338 0.36546 0.36893 0.37167 0.37816 0.38470 0.38833 0.39702 0.40120 0.40164 0.40571 0.41007 0.41397 0.42846 0.43426 0.44631 0.45153 0.45524 0.46335 0.46678 0.47456 0.48489 0.49605 0.50123 0.50696 0.51556 0.52822 0.54006 0.54446 0.56582 0.57929 0.58481 0.59254 0.60271 0.61170 0.61486 0.62224 0.63163 0.63703 0.64495 0.66106 0.67218 0.69569 0.70345 0.72797 0.73185 0.75283 0.75592 0.76100 0.78586 0.78863 0.80274 0.80838 0.81839 0.81933 0.82352 0.83630 0.83808 0.85166 0.86597 0.87091 0.87694 0.88975 0.89045 0.89479 0.92297 0.93499 0.94807 0.94940 0.95504 0.97239 0.97793 0.98632 0.99444 1.00170 1.01186 1.03028 1.03153 1.05114 1.05656 1.05765 1.06291 1.06599 1.08962 1.10417 1.11085 1.11910 1.12121 1.13300 1.14146 1.16577 1.17001 1.18235 1.20884 1.22674 1.23468 1.25925 1.27733 1.29320 1.30691 1.32225 1.34404 1.37101 1.40288 1.44373 1.53263 1.64520 1.65372 1.67050 1.69495 1.73553 1.74903 1.78754 1.87498 22.25107 22.38177 22.40597 22.44371 22.49243 22.51161 22.54706 22.55753 22.56661 22.59911 22.60298 22.60368 22.62234 22.64527 22.65478 22.70979 22.71726 22.77054 31.47973 41.47200 41.49674 41.50217 41.50884 41.53435 41.54613 41.55511 41.57439 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 O O O O O O O O N 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 -0.259873 -0.271703 -0.451836 -0.495922 -0.436633 -0.277227 -0.249323 -0.197736 -0.402403 -0.072933 -0.183820 -0.159058 -0.015666 -0.175259 -0.373466 0.241592 0.379213 -0.455812 -0.433100 -0.778703 0.206584 0.234566 -0.358376 0.405856 -0.481866 -0.810021 0.127001 0.301899 0.295274 0.246518 0.248773 0.277218 0.238822 0.181384 0.340415 0.360286 0.367238 0.364905 0.311691 0.258611 0.252531 0.256441 0.217033 0.248408 0.254562 0.242251 0.240952 0.240713 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 O O O O O O O O N C C C C C C C C C C C C C C C C C C -0.259873 -0.271703 -0.091550 -0.128684 -0.071728 -0.277227 -0.249323 -0.197736 -0.061988 0.228966 0.111454 0.087460 0.233106 0.101959 0.046739 0.241592 0.379213 -0.144121 -0.174489 -0.052697 0.206584 0.234566 -0.109968 0.405856 -0.227305 -0.086106 0.127001 0.00000 8.17572654e-01 -2.52941685e+00 -9.12977817e-01 3.27348658e+02 -2.57061181e+01 2.58362997e+02 5.49640775e+00 9.67899796e+00 1.43576860e+02 -13.3151 -4.6760 0.0002 0.0005 0.0006 4.1260 16.8509 23.9466 27.3832 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6611 23.3766 27.3460 34.7207 47.6035 68.2193 80.3732 89.6072 95.8854 104.6418 110.7369 154.4008 161.2377 167.5171 177.7926 182.1342 205.2376 214.0237 222.8352 234.0915 257.5183 278.1415 299.8778 310.9407 322.8109 324.6088 336.4859 362.4324 377.8596 413.0188 418.7093 447.1350 450.0511 460.3608 474.4947 487.5098 515.0541 535.4348 544.1586 548.7151 569.5333 575.3356 597.8685 621.5103 622.9715 639.2427 656.9754 669.0760 671.8812 717.9507 742.7744 751.5756 771.7247 791.0204 820.4213 821.5635 848.7204 866.1636 875.2828 917.1472 949.6226 951.1967 955.5753 960.0479 968.7916 977.9464 993.4430 995.4045 997.9214 1025.7883 1041.8246 1044.5252 1045.8411 1056.8140 1066.2333 1091.8454 1115.2752 1120.0606 1133.3182 1137.9211 1156.4262 1165.9184 1182.0139 1228.3961 1230.7001 1250.9399 1252.7832 1270.5742 1271.0471 1281.9638 1282.8204 1302.6375 1317.1922 1326.9362 1339.6777 1351.0164 1356.8357 1375.3665 1382.1588 1388.5305 1389.5907 1398.2055 1400.6275 1403.4642 1428.9713 1449.2451 1466.0629 1467.3050 1470.8914 1481.7078 1484.9142 1499.8139 1556.9080 1609.9676 1611.1161 1618.8758 1690.8000 2949.3238 2982.2533 2989.9619 2997.7679 3000.1319 3001.8220 3014.6763 3034.4205 3058.9475 3085.2009 3095.8370 3104.2430 3104.3143 3152.7181 3172.2463 3179.0341 3193.6428 3448.9676 3535.9426 3543.0080 3567.3484 5.8176 6.2266 6.0525 6.2596 4.7266 1.5206 2.1151 4.1239 7.2317 4.4313 6.1467 5.3517 5.3666 1.6845 5.3704 4.6127 1.7249 4.7526 4.5214 4.3507 6.5108 4.4900 4.4457 3.9035 6.2875 1.6642 2.6235 3.1809 4.4963 4.8216 5.6962 3.6859 3.0651 1.4038 5.2413 3.4292 5.8080 1.8533 4.0341 2.8863 1.5231 2.2029 2.6139 5.0748 4.5937 4.3631 5.3734 3.8253 7.0118 5.6782 3.4991 5.3081 6.7698 6.9551 1.7136 2.0881 3.1880 1.8280 1.3867 2.5100 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