Gaussian 09 GINC-KIMIK2074 CBGUSER 000258956 EM64L-G09RevD.01 21-Feb-2018 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 294.1968999999998 0 1 AuxInfo=1/0/N:23,16,14,11,10,18,17,13,22,21,8,15,12,9,20,19,7,6,5,4,3,2,1/CRV:2.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1/rA:42OOOO1NCCC3CCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s5;s8s10;s7;s5;s9;s12s13;s8s14;s12;s15;s2s17;s3s18s19;s1s4;s2s3;s21;s6;s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s17;s18;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9474.inp" -scrdir="/scratch/" chk=000258956.chk nprocshared=4 mem=3GB #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 000258956 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 17 18 18 19 21 22 22 23 23 23 9 21 19 22 20 22 21 6 10 13 7 8 24 9 12 25 11 16 14 26 11 27 28 29 30 15 17 15 31 32 16 33 34 18 35 19 36 20 37 20 23 38 39 40 41 42 1.4738 1.3752 1.3902 1.4645 1.3903 1.4663 1.2102 1.4963 1.5017 1.4877 1.537 1.5077 1.1232 1.5378 1.5125 1.1281 1.5054 1.3335 1.5437 1.1149 1.5583 1.106 1.1075 1.1034 1.1053 1.4092 1.4184 1.5215 1.1159 1.1139 1.5045 1.111 1.1143 1.4208 1.0861 1.3741 1.092 1.3737 1.0861 1.4251 1.488 1.0975 1.0978 1.1025 1.1015 1.101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 19 20 6 6 10 5 5 5 7 7 8 6 6 6 9 9 12 6 6 11 1 1 1 7 7 14 5 5 5 11 11 27 8 8 8 10 10 29 7 7 15 5 5 5 15 15 31 9 9 9 16 16 33 12 12 13 8 8 14 12 12 19 15 15 20 2 2 17 3 3 18 1 1 4 2 2 2 3 3 38 21 21 21 40 40 41 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 22 10 13 13 7 8 24 8 24 24 9 12 25 12 25 25 11 16 16 7 14 26 14 26 26 11 27 28 27 28 28 10 29 30 29 30 30 15 17 17 15 31 32 31 32 32 16 33 34 33 34 34 13 18 18 14 35 35 19 36 36 20 37 37 17 20 20 18 19 19 4 23 23 3 38 39 38 39 39 40 41 42 41 42 42 118.4358 105.9922 105.8732 105.3676 109.7406 118.4244 107.0475 103.6974 114.1103 113.237 109.2707 109.4702 107.3265 107.6973 108.9604 118.6656 107.1239 106.7987 107.3753 120.9925 131.5183 107.2568 104.4883 108.3418 113.8235 111.6198 110.8563 104.4389 114.0906 107.7317 111.074 111.5821 107.9166 105.5187 111.6034 110.8498 111.3651 110.7404 106.836 119.3718 119.3293 121.2498 110.4295 106.8671 113.7483 109.5736 108.9987 107.0978 116.9863 108.575 107.759 108.5427 108.5267 105.9075 123.6873 121.1741 115.1363 121.7331 123.0976 115.1673 116.8112 121.824 121.3607 116.8008 121.5869 121.6117 128.0908 109.9063 122.003 128.0254 110.0134 121.9611 121.7796 109.171 129.0475 108.21 107.8986 107.9246 107.8237 107.8553 116.8604 110.4052 112.4551 110.8716 107.5535 107.1296 108.2174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 9 9 22 22 19 19 19 22 22 20 20 20 10 10 10 13 13 13 6 6 6 13 13 13 6 6 6 10 10 10 5 5 5 8 8 8 24 24 24 5 5 7 7 24 24 6 6 6 12 12 12 25 25 25 6 6 9 9 25 25 6 6 6 16 16 16 6 6 11 11 1 1 1 7 7 7 26 26 26 5 5 5 27 27 27 28 28 28 7 7 17 17 7 7 15 15 5 5 31 31 32 32 9 9 33 33 34 34 12 12 13 13 12 12 36 36 15 15 37 37 2 2 17 17 1 1 1 4 4 4 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 9 9 9 21 21 19 19 22 22 22 20 20 22 22 22 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 16 16 16 16 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 7 14 26 4 23 17 20 3 38 39 18 19 2 38 39 7 8 24 7 8 24 11 27 28 11 27 28 15 31 32 15 31 32 9 12 25 9 12 25 9 12 25 11 16 11 16 11 16 1 14 26 1 14 26 1 14 26 15 17 15 17 15 17 10 29 30 10 29 30 14 35 14 35 16 33 34 16 33 34 16 33 34 8 29 30 8 29 30 8 29 30 13 18 13 18 19 36 19 36 12 18 12 18 12 18 8 35 8 35 8 35 20 37 20 37 2 20 2 20 3 19 3 19 3 18 3 18 40 41 42 40 41 42 114.6418 -124.2189 -5.9853 2.4148 -178.0518 -179.6472 0.3858 -0.6669 -117.0815 115.7986 179.6511 -0.4647 0.6966 117.1597 -115.8137 -157.5716 -37.6058 81.4027 73.8857 -166.1485 -47.14 31.9895 -89.4671 150.7471 155.1551 33.6984 -86.0874 -45.9914 -165.1028 76.9252 -166.9475 73.941 -44.0309 169.7559 -61.4145 54.0782 56.1026 -175.0678 -59.5751 -66.1997 62.6299 178.1226 28.5145 -148.0293 144.1746 -32.3693 -93.6343 89.8219 63.7367 -51.3214 -177.7366 -58.5039 -173.562 60.0229 -179.3743 65.5677 -60.8475 27.5564 -154.96 149.6108 -32.9056 -89.3535 88.1301 -8.8816 112.224 -128.8183 167.1607 -71.7337 47.224 0.6338 -179.9141 -174.9593 4.4929 -93.4811 143.316 29.033 23.2005 -100.0024 145.7145 150.015 26.8121 -87.471 -14.024 -135.2847 105.9847 109.4065 -11.8542 -130.5848 -130.1313 108.608 -10.1226 -3.1029 177.4751 179.4633 0.0413 -177.4034 3.3262 0.0315 -179.2389 11.5875 -168.9588 129.043 -51.5033 -114.057 65.3967 4.0201 -175.4728 127.2396 -52.2533 -118.0962 62.4108 -0.1032 -179.8219 -179.5719 0.7094 179.9962 -0.0403 -0.7298 179.2336 179.9672 0.0955 -0.3142 179.8141 0.0518 179.9443 -179.9176 -0.0251 113.2131 -6.9149 -128.2213 -67.2976 172.5744 51.268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13875 LenP2D= 44444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.67D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00191 0.00287 0.00504 0.00653 0.00938 0.01061 0.01094 0.01251 0.01274 0.01537 0.01599 0.01842 0.01901 0.01970 0.02052 0.02116 0.02141 0.02202 0.02333 0.02493 0.02859 0.03390 0.03555 0.04003 0.04204 0.04313 0.04594 0.04725 0.05054 0.05420 0.05638 0.05707 0.06030 0.06189 0.06493 0.06596 0.07186 0.07376 0.07553 0.07703 0.07898 0.07999 0.08106 0.09772 0.09842 0.09932 0.10017 0.10414 0.10773 0.11524 0.11775 0.13493 0.15100 0.15595 0.15803 0.15990 0.16002 0.16138 0.16577 0.16619 0.17388 0.18806 0.20571 0.21715 0.22535 0.23121 0.23448 0.24072 0.24659 0.24764 0.24899 0.25237 0.25301 0.25628 0.26658 0.27417 0.27917 0.29059 0.29497 0.29717 0.30453 0.30697 0.31104 0.31460 0.31495 0.31633 0.31990 0.32150 0.32219 0.32365 0.32470 0.32846 0.32942 0.33029 0.33226 0.33347 0.33377 0.33519 0.33605 0.33854 0.33910 0.33950 0.34112 0.34693 0.35262 0.35281 0.35363 0.37686 0.38374 0.40303 0.41847 0.42458 0.44395 0.45261 0.48463 0.50231 0.53201 0.56107 0.93912 RFO step: Lambda=-1.38471033D-08. 1 2 0.00051399 0.00000027 0.00000071 0.00000067 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 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 D128 D129 D130 D131 D132 D133 2.84615 2.64709 2.68681 2.80707 2.68443 2.81186 2.36749 2.79131 2.80671 2.77601 2.88748 2.85131 2.12120 2.91320 2.89195 2.10016 2.89176 2.55852 2.93606 2.08699 2.95549 2.11741 2.08678 2.08892 2.08821 2.70091 2.69815 2.90411 2.09211 2.12587 2.88521 2.09807 2.09384 2.69430 2.07640 2.63220 2.06630 2.63129 2.06804 2.66318 2.85837 2.07998 2.09199 2.08881 2.08172 2.07859 2.04984 1.82939 1.82676 1.83813 1.93989 2.06282 1.92447 1.80502 1.94400 1.97234 1.89439 1.92339 1.89004 1.90197 1.85391 2.06668 1.84743 1.89246 1.87793 2.10163 2.29886 1.87836 1.89111 1.86246 1.95503 1.96256 1.91039 1.80686 1.94666 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0.00044 0.00050 0.00052 0.00043 0.00049 0.00051 0.00043 0.00048 0.00050 0.00009 0.00017 0.00016 0.00007 0.00015 0.00015 0.00009 0.00016 0.00016 0.00008 0.00003 0.00017 0.00012 0.00001 -0.00001 -0.00008 -0.00010 -0.00005 0.00000 -0.00006 -0.00001 -0.00006 -0.00001 -0.00044 -0.00042 -0.00054 -0.00052 -0.00051 -0.00049 -0.00008 -0.00008 -0.00013 -0.00013 0.00012 0.00000 0.00014 0.00002 -0.00012 0.00000 -0.00012 0.00000 0.00004 -0.00006 0.00014 0.00004 -0.00099 -0.00081 -0.00101 -0.00073 -0.00056 -0.00076 2.84612 2.64706 2.68682 2.80710 2.68448 2.81179 2.36748 2.79128 2.80674 2.77602 2.88745 2.85130 2.12123 2.91329 2.89194 2.10017 2.89176 2.55852 2.93598 2.08700 2.95550 2.11742 2.08678 2.08893 2.08820 2.70090 2.69819 2.90411 2.09211 2.12587 2.88522 2.09809 2.09383 2.69432 2.07640 2.63219 2.06629 2.63126 2.06804 2.66317 2.85835 2.07996 2.09200 2.08882 2.08173 2.07857 2.04988 1.82931 1.82671 1.83810 1.93987 2.06277 1.92452 1.80504 1.94400 1.97238 1.89436 1.92330 1.89001 1.90198 1.85392 2.06671 1.84740 1.89246 1.87791 2.10164 2.29889 1.87837 1.89114 1.86249 1.95497 1.96262 1.91034 1.80688 1.94665 1.93898 1.91761 1.97017 1.88406 1.80777 1.97361 1.92850 1.94447 1.93417 1.87608 2.07164 2.11072 2.09971 1.95112 1.91135 1.94234 1.91145 1.88404 1.86112 2.02493 1.88704 1.87991 1.89062 1.93180 1.84037 2.14489 2.10110 2.03672 2.13310 2.11707 2.03164 2.05789 2.12165 2.10355 2.06117 2.11144 2.11057 2.23241 1.92451 2.12572 2.23311 1.92872 2.12072 2.15800 1.92487 2.20014 1.87802 1.90341 1.90341 1.90190 1.90128 1.97349 1.90530 1.93535 1.91498 1.88011 1.89650 1.93073 2.15904 -2.00684 0.04872 0.02680 -3.09604 -3.02056 0.15627 -0.24870 -2.30929 1.81113 3.02518 -0.15469 0.24794 2.30950 -1.81327 -2.81160 -0.69807 1.36726 1.21788 -2.95177 -0.88644 0.68671 -1.37425 2.80607 2.86538 0.80443 -1.29844 -0.78045 -2.90209 1.32777 -2.90820 1.25335 -0.79998 3.01226 -1.00094 1.03462 1.00182 -3.01138 -0.97582 -1.13708 1.13291 -3.11472 0.43039 -2.61836 2.51125 -0.53750 -1.64926 1.58517 1.10663 -0.97028 -3.13032 -1.06846 3.13781 0.97778 3.08859 1.01168 -1.14836 0.44819 -2.74397 2.61739 -0.57477 -1.56264 1.52839 -0.01853 2.08875 -2.09070 3.01575 -1.16015 0.94358 0.01634 3.09952 -3.00659 0.07659 -1.57881 2.57751 0.59667 0.49056 -1.63630 2.66604 2.67963 0.55276 -1.42808 -0.39773 -2.52461 1.67052 1.68331 -0.44358 -2.53163 -2.49598 1.66032 -0.42773 -0.08463 3.09138 3.10720 0.00003 -3.08450 0.07153 0.00572 -3.12144 0.23688 -2.93794 2.35846 -0.81637 -1.90493 1.20344 0.00281 -3.08305 2.12778 -0.95809 -2.14575 1.05157 -0.00743 3.13690 -3.11667 0.02765 -3.10683 -0.00412 0.02049 3.12319 3.10874 0.00920 -0.03559 -3.13513 -0.00078 3.10541 -3.10967 -0.00348 1.38547 -0.68321 -2.82119 -1.73680 2.47770 0.33971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.004210 0.000514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.791236e-08 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 17 18 18 19 21 22 22 23 23 23 9 21 19 22 20 22 21 6 10 13 7 8 24 9 12 25 11 16 14 26 11 27 28 29 30 15 17 15 31 32 16 33 34 18 35 19 36 20 37 20 23 38 39 40 41 42 1.5061 1.4008 1.4218 1.4854 1.4205 1.488 1.2528 1.4771 1.4852 1.469 1.528 1.5088 1.1225 1.5416 1.5304 1.1114 1.5303 1.3539 1.5537 1.1044 1.564 1.1205 1.1043 1.1054 1.105 1.4293 1.4278 1.5368 1.1071 1.125 1.5268 1.1103 1.108 1.4258 1.0988 1.3929 1.0934 1.3924 1.0944 1.4093 1.5126 1.1007 1.107 1.1053 1.1016 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 19 20 6 6 10 5 5 5 7 7 8 6 6 6 9 9 12 6 6 11 1 1 1 7 7 14 5 5 5 11 11 27 8 8 8 10 10 29 7 7 15 5 5 5 15 15 31 9 9 9 16 16 33 12 12 13 8 8 14 12 12 19 15 15 20 2 2 17 3 3 18 1 1 4 2 2 2 3 3 38 21 21 21 40 40 41 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 21 22 22 10 13 13 7 8 24 8 24 24 9 12 25 12 25 25 11 16 16 7 14 26 14 26 26 11 27 28 27 28 28 10 29 30 29 30 30 15 17 17 15 31 32 31 32 32 16 33 34 33 34 34 13 18 18 14 35 35 19 36 36 20 37 37 17 20 20 18 19 19 4 23 23 3 38 39 38 39 39 40 41 42 41 42 42 117.4474 104.8165 104.6658 105.3168 111.1473 118.1908 110.264 103.4199 111.3829 113.0065 108.5407 110.2021 108.2915 108.9749 106.2211 118.4118 105.8501 108.4297 107.5977 120.4145 131.7148 107.6224 108.3524 106.7114 112.0149 112.4462 109.4575 103.5256 111.5357 111.0962 109.8715 112.881 107.9486 103.5774 113.0821 110.4929 111.4132 110.8155 107.4921 118.6961 120.9354 120.3048 111.7901 109.5129 111.2875 109.5178 107.9482 106.6343 116.0207 108.1234 107.7088 108.3241 110.6815 105.4451 122.8925 120.3837 116.6963 122.2178 121.2979 116.4053 117.9095 121.5614 120.5238 118.098 120.9767 120.9251 127.9072 110.2671 121.7949 127.9473 110.51 121.5066 123.644 110.2902 126.0563 107.6063 109.0588 109.0569 108.9704 108.9307 113.0733 109.1703 110.8848 109.7195 107.7294 108.6604 110.6156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 9 9 22 22 19 19 19 22 22 20 20 20 10 10 10 13 13 13 6 6 6 13 13 13 6 6 6 10 10 10 5 5 5 8 8 8 24 24 24 5 5 7 7 24 24 6 6 6 12 12 12 25 25 25 6 6 9 9 25 25 6 6 6 16 16 16 6 6 11 11 1 1 1 7 7 7 26 26 26 5 5 5 27 27 27 28 28 28 7 7 17 17 7 7 15 15 5 5 31 31 32 32 9 9 33 33 34 34 12 12 13 13 12 12 36 36 15 15 37 37 2 2 17 17 1 1 1 4 4 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 9 9 9 21 21 19 19 22 22 22 20 20 22 22 22 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 11 11 11 11 11 11 16 16 16 16 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 7 14 26 4 23 17 20 3 38 39 18 19 2 38 39 7 8 24 7 8 24 11 27 28 11 27 28 15 31 32 15 31 32 9 12 25 9 12 25 9 12 25 11 16 11 16 11 16 1 14 26 1 14 26 1 14 26 15 17 15 17 15 17 10 29 30 10 29 30 14 35 14 35 16 33 34 16 33 34 16 33 34 8 29 30 8 29 30 8 29 30 13 18 13 18 19 36 19 36 12 18 12 18 12 18 8 35 8 35 8 35 20 37 20 37 2 20 2 20 3 19 3 19 3 18 3 18 40 41 42 40 41 123.739 -114.9452 2.8318 1.5186 -177.4207 -173.0884 8.9244 -14.2006 -132.2653 103.8159 173.3568 -8.83 14.1555 132.2772 -103.9424 -161.0857 -39.9942 78.3454 69.7817 -169.1268 -50.7872 39.3478 -78.7369 160.7767 164.1813 46.0967 -74.3897 -44.7194 -166.2799 76.0733 -166.6355 71.8039 -45.8428 172.5889 -57.3519 59.2763 57.4041 -172.5368 -55.9086 -65.1516 64.9075 -178.4643 24.6538 -150.0205 143.8728 -30.8015 -94.5031 90.8225 63.4162 -55.5819 -179.3472 -61.2067 179.7952 56.0299 176.9748 57.9767 -65.7886 25.6843 -157.2079 149.9713 -32.9209 -89.5261 87.5818 -1.0556 119.6878 -119.7761 172.7888 -66.4678 54.0683 0.9277 177.5815 -172.2655 4.3883 -90.4844 147.6519 34.1571 28.0823 -93.7814 152.7238 153.507 31.6433 -81.8515 -22.7931 -144.6592 95.7043 96.4422 -25.4239 -145.0603 -143.0142 95.1197 -24.5167 -4.8537 177.1214 178.0197 -0.0053 -176.7293 4.0992 0.3322 -178.8393 13.5753 -168.3318 135.133 -46.774 -109.1409 68.9521 0.1862 -176.6217 121.9433 -54.8646 -122.9132 60.2789 -0.4212 179.7355 -178.5649 1.5918 -178.0147 -0.2363 1.1657 178.9441 178.1245 0.5269 -2.0321 -179.6297 -0.0475 177.93 -178.1791 -0.2016 79.4383 -39.0986 -161.5849 -99.4695 141.9937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.1968999999998 AuxInfo=1/0/N:23,16,14,11,10,18,17,13,22,21,8,15,12,9,20,19,7,6,5,4,3,2,1/CRV:2.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1/rA:42OOOO1NCCC3CCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s5;s8s10;s7;s5;s9;s12s13;s8s14;s12;s15;s2s17;s3s18s19;s1s4;s2s3;s21;s6;s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s17;s18;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.391319 0.000000 6.448029 2.374210 0.000000 2.260267 4.423246 6.183842 0.000000 4.275438 6.432193 6.169775 6.014895 0.000000 2.867853 6.135965 6.344272 4.792232 1.496319 0.000000 2.425230 5.009067 5.654380 3.752751 2.439212 1.536989 0.000000 3.467200 7.481899 7.829424 5.509435 2.362331 1.507716 2.542458 0.000000 1.473811 5.395590 6.521239 2.727893 3.775931 2.476911 1.537826 2.917727 0.000000 5.187644 7.899671 7.507381 7.170905 1.501711 2.384342 3.699758 2.439280 4.790850 0.000000 4.852662 8.504257 8.495774 6.947337 2.418790 2.428006 3.731192 1.505443 4.386273 1.558328 0.000000 3.013905 3.716924 4.143575 3.793876 2.842809 2.462385 1.512497 3.832733 2.623750 4.303312 4.790938 0.000000 4.652761 5.657292 4.966340 6.121599 1.487682 2.440475 2.996220 3.693147 4.415820 2.568104 3.784739 2.584415 0.000000 2.386148 6.928368 8.012778 3.833501 4.221187 2.901215 2.581839 2.480347 1.543748 4.826588 3.941153 3.976754 5.239748 0.000000 4.062745 4.143016 3.718434 5.047581 2.471480 2.756359 2.522765 4.223277 3.852185 3.862392 4.780478 1.409209 1.521470 5.041991 0.000000 3.286480 7.788448 8.499190 5.145603 3.568655 2.474239 2.901446 1.333470 2.598966 3.748328 2.589562 4.374276 4.847638 1.504518 5.098326 0.000000 3.301332 2.485543 3.608482 3.136356 4.256997 3.755932 2.530047 5.026558 3.036586 5.719324 6.125099 1.418389 3.882899 4.555479 2.464050 5.316898 0.000000 5.106820 3.606598 2.484550 5.700234 3.756339 4.154848 3.840378 5.632560 5.049319 5.037929 6.111195 2.465232 2.483948 6.357060 1.420796 6.505257 2.880490 0.000000 4.460173 1.390198 2.306462 4.053557 5.045655 4.805740 3.767907 6.191201 4.388335 6.510289 7.149192 2.378732 4.289536 5.913703 2.769340 6.612657 1.374144 2.447553 0.000000 5.235125 2.304894 1.390268 5.257608 4.845191 4.965767 4.281211 6.444326 5.226034 6.225750 7.143495 2.769739 3.741067 6.685865 2.380317 7.119018 2.448404 1.373737 1.425066 0.000000 1.375172 4.883233 6.259597 1.210246 5.434053 4.125228 3.432401 4.836723 2.448137 6.456586 6.217344 3.580017 5.561839 3.471829 4.681816 4.586430 3.316282 5.441143 4.267192 5.236224 0.000000 6.548921 1.464488 1.466300 5.770700 7.042939 6.980589 6.037396 8.414554 6.627459 8.462447 9.275740 4.599187 6.014835 8.164505 4.600089 8.886037 3.629543 3.628959 2.280175 2.279914 6.093931 0.000000 2.334317 5.542157 6.657981 2.438774 6.140615 4.868201 4.537043 5.587138 3.725312 7.009298 6.823472 4.527430 6.111477 4.559389 5.346069 5.457071 4.339167 5.945434 5.014671 5.772650 1.487964 6.550032 0.000000 2.529804 6.106627 6.247456 4.593472 2.207670 1.123249 2.182560 2.159598 2.760355 2.870761 2.969073 2.720417 2.664363 3.289270 2.902912 3.003188 3.885019 4.148181 4.819577 4.927187 3.710073 6.893876 4.139972 0.000000 3.391299 5.383577 6.047907 4.446584 2.622933 2.182117 1.128090 2.793284 2.158491 3.834334 3.831162 2.132246 3.365035 2.848657 3.007313 3.055752 3.004305 4.270438 4.195300 4.707319 4.341584 6.410220 5.565038 3.113819 0.000000 2.109297 4.979340 6.454443 2.234207 4.622607 3.472234 2.207074 3.941151 1.114856 5.753511 5.396052 2.934599 5.133196 2.202621 4.314718 3.490641 2.849684 5.346158 4.186132 5.258156 2.486863 6.330390 3.951323 3.791089 2.519846 0.000000 5.506745 8.224877 7.634015 7.558321 2.198667 2.931726 4.361090 3.118944 5.388974 1.105964 2.211552 4.775795 2.759628 5.484828 4.151487 4.427096 6.174236 5.172733 6.845796 6.422280 6.721256 8.676273 7.047607 3.011903 4.700196 6.403689 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0.62384 0.86949 0.82354 0.91735 0.04250 0.03160 0.19738 1.17426 0.81388 0.72145 0.62504 0.86775 0.87718 0.90305 0.03093 0.06574 0.18869 1.17439 0.81387 0.75729 0.34820 0.88832 0.89490 0.80739 -0.06783 -0.09825 0.07760 1.17444 0.81392 0.73916 0.63233 0.91754 0.90097 0.72793 0.09327 0.09285 0.03662 1.17436 0.81419 0.73372 0.62437 0.81491 0.87807 0.92926 0.06255 0.14683 0.19924 1.17424 0.81417 0.72281 0.66275 0.88943 0.87269 0.92633 0.15566 0.13297 0.24068 1.17431 0.81378 0.74575 0.44700 0.89342 0.89452 0.82127 -0.04346 -0.16292 0.06768 1.17430 0.81409 0.73026 0.68159 0.82854 0.91223 0.90432 0.11477 0.17047 0.19470 1.17424 0.81415 0.72330 0.66375 0.85834 0.90170 0.92547 0.07464 0.12626 0.18740 1.17432 0.81384 0.74767 0.43131 0.89805 0.88330 0.82408 -0.08356 -0.06922 0.11523 1.17432 0.81408 0.73956 0.56404 0.91883 0.88787 0.82494 0.17002 0.11408 0.22864 1.17424 0.81395 0.74208 0.56326 0.89946 0.93188 0.83705 0.08022 0.21404 0.25484 1.17424 0.81403 0.74054 0.56000 0.91175 0.90905 0.84655 0.12063 0.20121 0.24416 1.17433 0.81384 0.76956 0.33101 0.90583 0.79981 0.87821 -0.03152 0.05354 0.17436 1.17434 0.81386 0.77143 0.31027 0.76181 0.95672 0.86453 0.00984 0.01894 0.16685 1.17458 0.81400 0.81525 0.17682 0.75258 0.79076 0.93026 0.11571 0.08192 0.01987 1.17458 0.81395 0.77884 0.60679 0.82452 0.75193 0.93706 0.07061 0.08116 0.18003 1.17414 0.81433 0.72703 0.70833 0.94241 0.94748 0.87099 0.22674 0.21960 0.15245 0.50764 0.23203 0.50130 0.23238 0.50907 0.21707 0.51732 0.29275 0.51648 0.25586 0.51179 0.26196 0.51188 0.24923 0.51199 0.25456 0.51249 0.28576 0.51043 0.27909 0.50464 0.26519 0.52072 0.24796 0.50908 0.19413 0.51563 0.22454 0.51765 0.24658 0.51751 0.24616 0.50306 0.24554 0.50596 0.23816 0.50460 0.25151 1.3631 -1.3157 -1.7684 2.5916 -120.1657 -133.9843 -129.4825 -3.5562 1.2741 -3.2526 7.7118 -6.1068 -1.6050 -3.5562 1.2741 -3.2526 -63.7552 -49.1484 9.2669 0.5689 32.9987 17.4566 -2.0691 16.7262 -37.0581 4.5701 -4872.8296 -3375.3789 -692.8083 206.3596 -251.1819 482.7063 -44.2197 -255.4056 40.0339 -1318.2345 -993.5903 -631.6357 -20.3848 -76.3453 163.2678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:23,16,14,11,10,18,17,13,22,21,8,15,12,9,20,19,7,6,5,4,3,2,1/CRV:2.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1/rA:42OOOO1NCCC3CCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s5;s8s10;s7;s5;s9;s12s13;s8s14;s12;s15;s2s17;s3s18s19;s1s4;s2s3;s21;s6;s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s17;s18;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.534477 0.000000 6.583787 2.399520 0.000000 2.340152 4.854715 6.629513 0.000000 4.292483 6.524259 6.248400 6.226895 0.000000 2.904741 6.233720 6.440107 4.965703 1.477098 0.000000 2.459824 5.097913 5.739512 3.946178 2.465758 1.527989 0.000000 3.521459 7.575837 7.918073 5.616897 2.343702 1.508847 2.532492 0.000000 1.506115 5.486042 6.609667 2.804688 3.801666 2.487941 1.541598 2.940924 0.000000 5.158909 7.966866 7.560965 7.308787 1.485248 2.355169 3.707453 2.431336 4.796892 0.000000 4.927620 8.604793 8.584870 7.096599 2.395528 2.452429 3.744052 1.530252 4.433214 1.563980 0.000000 3.072548 3.780520 4.210398 4.090335 2.878899 2.489457 1.530356 3.853417 2.638854 4.317814 4.825946 0.000000 4.662261 5.737834 5.048441 6.377239 1.469003 2.430106 3.001177 3.679278 4.419539 2.534831 3.775464 2.605791 0.000000 2.481115 7.006788 8.100269 3.824873 4.248738 2.931848 2.566349 2.523546 1.553696 4.860623 4.006130 3.987350 5.253054 0.000000 4.123529 4.207811 3.779119 5.371670 2.489122 2.785220 2.546620 4.244415 3.880350 3.859861 4.806069 1.429259 1.536789 5.073702 0.000000 3.352126 7.875469 8.587744 5.176586 3.573590 2.485573 2.883152 1.353909 2.612732 3.769869 2.632872 4.388174 4.846652 1.526787 5.123414 0.000000 3.407942 2.528866 3.646209 3.519749 4.303523 3.804576 2.574325 5.073336 3.088305 5.744607 6.180196 1.427802 3.907727 4.592242 2.478079 5.358323 0.000000 5.176324 3.642404 2.527732 6.061337 3.781402 4.194070 3.864869 5.663276 5.077588 5.045028 6.146474 2.477285 2.522550 6.390623 1.425760 6.536945 2.870862 0.000000 4.591470 1.421799 2.325274 4.488487 5.105296 4.877985 3.831603 6.258393 4.460741 6.546887 7.219894 2.416733 4.336469 5.975348 2.801002 6.676819 1.392900 2.444574 0.000000 5.344016 2.322885 1.420540 5.667420 4.900145 5.034538 4.333269 6.504070 5.281311 6.259506 7.207693 2.804482 3.801248 6.739754 2.416951 7.175583 2.448431 1.392418 1.409293 0.000000 1.400779 5.191692 6.582464 1.252821 5.551095 4.236678 3.548144 4.912148 2.485049 6.503518 6.328293 3.775769 5.709814 3.498716 4.898195 4.622114 3.576833 5.687218 4.576498 5.528629 0.000000 6.750141 1.485435 1.487974 6.275213 7.119148 7.089278 6.120507 8.510874 6.734018 8.520622 9.368389 4.662635 6.096138 8.256537 4.661193 8.978314 3.669538 3.668642 2.303953 2.302675 6.494517 0.000000 2.391565 5.825180 6.971684 2.467423 6.272690 5.022116 4.669132 5.729245 3.801285 7.071443 7.001707 4.720218 6.270695 4.681835 5.567111 5.580318 4.572353 6.196964 5.304899 6.063014 1.512583 6.970683 0.000000 2.538580 6.227582 6.373014 4.757725 2.156581 1.122492 2.164602 2.169416 2.752603 2.780656 3.007343 2.756277 2.645289 3.336648 2.946810 3.028947 3.949350 4.214646 4.918787 5.028320 3.813026 7.061568 4.293947 0.000000 3.400515 5.491172 6.153653 4.615490 2.659051 2.125700 1.111358 2.702239 2.132487 3.855907 3.770087 2.156961 3.387279 2.734506 3.042390 2.937246 3.056868 4.310170 4.270033 4.772710 4.427699 6.482556 5.669233 3.059653 0.000000 2.108233 5.037508 6.511423 2.264424 4.656298 3.474991 2.212759 3.960658 1.104390 5.770814 5.439414 2.926095 5.132815 2.185589 4.324223 3.498481 2.871733 5.347845 4.226723 5.279398 2.476946 6.395498 3.968889 3.768244 2.535391 0.000000 5.266931 8.219026 7.677329 7.503932 2.164081 2.786585 4.247616 2.997268 5.222551 1.120487 2.211982 4.706894 2.757165 5.361581 4.126653 4.313323 6.104349 5.190556 6.817854 6.437842 6.561631 8.716045 6.890303 2.755991 4.633509 6.248828 0.000000 6.192583 8.525344 7.918865 8.272417 2.146176 3.320983 4.512097 3.346645 5.716392 1.104278 2.237968 4.998477 2.942657 5.761269 4.365638 4.626513 6.413187 5.403542 7.107783 6.684814 7.524202 8.953081 8.127518 3.835259 4.470386 6.627301 1.799312 0.000000 5.358375 9.444788 9.402465 7.612715 3.305709 3.225960 4.604123 2.211324 5.089136 2.220436 1.105411 5.690503 4.557999 4.514148 5.649570 3.072538 7.028835 6.959654 8.069030 8.041633 6.739680 10.216367 7.239533 3.478204 4.755886 6.143679 2.392852 2.833059 0.000000 5.688091 9.119424 9.129587 7.719047 2.959269 3.201730 4.239605 2.178705 4.951727 2.212562 1.105032 5.370181 4.376728 4.368858 5.382297 2.967557 6.691179 6.708172 7.745845 7.754700 7.075684 9.878510 7.884946 3.958999 3.971471 5.855050 3.070163 2.425462 1.782509 0.000000 5.731148 6.162456 5.156450 7.353237 2.114258 3.377091 3.873387 4.457466 5.367528 2.898839 4.286683 3.391462 1.107098 6.150195 2.173533 5.658831 4.583106 2.716432 4.813286 4.061105 6.757551 6.311601 7.343653 3.715962 4.023592 6.012241 3.206643 2.883452 5.094974 4.697465 0.000000 4.790397 6.125952 5.270967 6.617590 2.150216 2.847991 3.659100 4.059330 4.885486 2.748120 4.060842 3.240620 1.124960 5.715322 2.166276 5.266346 4.454122 2.856431 4.778582 4.137938 5.790635 6.413222 6.080188 2.619095 4.259608 5.677092 2.491905 3.244891 4.613712 4.841511 1.790040 0.000000 3.367180 7.241496 8.490561 4.191752 4.850260 3.704523 3.080589 3.232364 2.172509 5.514431 4.603179 4.457230 5.884053 1.110251 5.619654 2.151651 4.908894 6.899626 6.296389 7.155711 4.175245 8.527057 5.495039 4.293120 2.873503 2.337926 6.162424 6.295693 5.196648 4.723831 6.678429 6.491851 0.000000 2.500682 7.509920 8.728131 3.644829 5.123174 3.715327 3.454309 3.262852 2.165403 5.623691 4.696762 4.753397 6.069099 1.108015 5.863191 2.180299 5.219002 7.133219 6.578397 7.410139 3.269989 8.817264 4.290896 3.842738 3.788097 2.643520 5.971463 6.588955 4.994289 5.145090 7.033545 6.387126 1.765101 0.000000 4.307243 8.928412 9.668317 6.012106 4.424459 3.499180 3.948555 2.141503 3.596572 4.352726 2.951065 5.464406 5.784420 2.242885 6.169978 1.098784 6.415901 7.590782 7.747105 8.253791 5.503349 10.047808 6.420092 4.021926 3.857772 4.372287 4.904510 5.096317 3.155155 3.030250 6.524303 6.191448 2.544856 2.612284 0.000000 3.193920 2.827589 4.487832 2.721774 4.963939 4.215675 2.813864 5.280280 2.790595 6.359069 6.554453 2.206477 4.807229 4.251433 3.477813 5.285630 1.093437 3.964006 2.163995 3.437779 3.106123 4.201510 4.298843 4.382385 3.214945 2.216271 6.761586 7.090541 7.374913 7.025126 5.537629 5.357133 4.436961 4.766273 6.286098 0.000000 6.079591 4.490325 2.834415 7.096540 4.137997 4.816970 4.744284 6.240872 6.031097 5.199872 6.489058 3.474012 2.714650 7.266752 2.199216 7.248606 3.965165 1.094361 3.438623 2.168564 6.644318 4.208748 7.028840 4.795785 5.149387 6.382967 5.240511 5.396999 7.250406 7.042309 2.567341 2.846236 7.810883 8.020556 8.269549 5.058208 0.000000 7.255519 2.117964 2.119049 6.621312 7.956543 7.854735 6.930148 9.293869 7.421856 9.322252 10.179361 5.482416 6.889113 8.967994 5.480388 9.742046 4.451523 4.449316 3.126069 3.124192 6.837765 1.100676 7.118909 7.701897 7.390698 7.071379 9.422099 9.799710 10.971322 10.756612 7.151335 7.070623 9.290637 9.433068 10.822001 4.893149 4.900984 0.000000 7.477225 2.122702 2.123297 6.946458 7.565102 7.635757 6.593794 9.009268 7.269725 8.988779 9.831549 5.183196 6.586103 8.742269 5.182055 9.458211 4.200066 4.199897 2.925286 2.923772 7.273703 1.107031 7.887619 7.746932 6.783965 6.859005 9.288843 9.328342 10.744747 10.237150 6.668353 7.035548 8.893800 9.376409 10.498383 4.674090 4.679238 1.841757 0.000000 2.808770 5.290842 6.177439 3.048158 6.084592 5.013015 4.715431 5.951488 4.184234 6.934750 7.109378 4.446976 5.834926 5.271751 5.079641 6.040341 4.281516 5.516982 4.777259 5.365895 2.146567 6.280406 1.105348 4.198297 5.774202 4.397698 6.672656 7.946458 7.386634 8.038226 6.866455 5.541249 6.117751 5.062323 6.967205 4.234113 6.274530 6.362883 7.265259 0.000000 2.530566 6.763320 7.721202 3.272858 6.213777 4.928147 4.883490 5.435369 4.010515 6.795781 6.616385 5.161156 6.353424 4.598185 5.905550 5.284755 5.282973 6.666920 6.100892 6.736016 2.165509 7.865348 1.101597 4.099367 5.896279 4.411049 6.517247 7.883995 6.696011 7.548001 7.452622 6.061916 5.524014 4.085484 6.030294 5.086743 7.423266 8.048733 8.788698 1.782390 0.000000 3.315765 6.176440 7.527097 2.644070 7.336725 6.070524 5.600443 6.729744 4.608878 8.159962 8.043063 5.608785 7.314305 5.429364 6.515481 6.458344 5.250260 7.045959 5.887571 6.747776 2.149544 7.346943 1.099945 5.383080 6.544837 4.577177 7.988208 9.215928 8.267228 8.900128 8.372910 7.137664 6.133951 4.919204 7.238514 4.832030 7.897908 7.375926 8.260803 1.791562 1.810155 0.000000 0.3693723 0.2072346 0.1479944 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= 263 263 263 263 263 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13793 LenP2D= 44011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.91D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 263 263 263 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1051.20253137214 -1051.23643364519 -0.033902273054 -1051.45554016293 -0.219106517735 -1050.59162935859 0.863910804339 -1051.46594731788 -0.874317959287 -1051.55887666069 -0.092929342808 -1051.56060313295 -0.001726472262 -1051.56073464791 -0.000131514965 -1051.56076053967 -0.000025891763 -1051.56076547906 -0.000004939386 -1051.56092524158 -0.000159762518 -1051.56093077519 -0.000005533613 -1051.56092998821 0.000000786983 -1051.56093090192 -0.000000913713 -1051.56093091830 -0.000000016377 -1051.56093091939 -0.000000001086 -1051.56093091950 -0.000000000117 -1051.56093091961 -0.000000000103 -1051.56093091961 -0.000000000004 -1051.56093092 19 1.047445274133e+03 -6.455532737320e+03 2.356149402267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 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. 5.36274467e-01 -5.17631759e-01 -6.95751128e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 0.005476362 -0.013644611 -0.012226702 -0.002030059 0.015772410 0.006361303 -0.013643132 -0.006977040 -0.007978881 -0.031321267 0.043324765 0.041865693 0.008171889 0.007498356 -0.018560376 -0.004787841 -0.004321813 0.013530690 0.010067659 -0.007965055 0.005476973 -0.014823419 -0.008690066 -0.008662095 -0.002515677 0.002306968 0.007810903 -0.008113287 -0.003281403 0.011553080 0.006865622 -0.010563350 0.001854961 0.004826507 0.006125195 0.002813302 0.006889423 -0.011745499 0.016079554 0.004191514 0.009197281 0.010433521 -0.003133187 -0.009023976 -0.004623030 0.004852159 0.009292396 0.005396798 0.003015431 0.002539100 0.004314075 0.004384197 -0.001301733 0.000479636 -0.003801830 -0.016304285 -0.008577740 0.009662405 0.012580920 0.008901502 0.023287722 -0.025650211 -0.032901221 -0.005533269 0.003260370 -0.000359703 0.001607090 0.007009848 -0.019055139 -0.003332153 -0.002522701 0.001655434 0.006247635 0.001360437 -0.010276921 0.004426224 -0.003383790 -0.003707092 -0.001528349 0.001862449 -0.006365690 0.001787139 -0.001073386 -0.003138380 0.000863207 -0.001638908 -0.001883116 0.000581889 0.000097739 -0.000409720 0.000247213 0.003843117 -0.003728651 0.003564215 -0.000403821 -0.003766184 0.000794721 0.000203708 -0.000587851 -0.003826943 0.000277468 0.003423515 0.007273029 -0.004431511 0.002666161 -0.001097403 -0.000109933 -0.000111626 -0.001851245 -0.004097252 -0.002430391 -0.007199342 0.003694367 -0.000006893 -0.006787144 0.004135320 -0.000928912 -0.002373471 0.000999838 0.000948962 -0.000433073 -0.000927704 0.003400790 -0.000951162 0.002675998 0.001319459 0.043324765 0.009901886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1051.57677408026 -1051.57681177408 -0.000037693815 -1051.57701091384 -0.000199139763 -1051.57700923577 0.000001678067 -1051.57701183329 -0.000002597520 -1051.57701553118 -0.000003697884 -1051.57701584676 -0.000000315579 -1051.57701585353 -0.000000006771 -1051.57701585419 -0.000000000661 -1051.57701585429 -0.000000000101 -1051.57701585427 0.000000000016 -1051.57701585 11 1.046603118310e+03 -6.398982206806e+03 2.328282029753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237322 IEndB= 237322 NGot= 402653184 MDV= 402504595 LenX= 402504595 LenY= 402432330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 -18.806896 -18.805498 -18.799513 -18.757943 -13.989095 -10.028603 -10.013777 -9.964668 -9.963546 -9.961746 -9.927613 -9.923019 -9.920654 -9.916950 -9.916137 -9.911034 -9.910028 -9.908529 -9.907038 -9.905555 -9.904447 -9.903333 -9.897738 -1.023558 -1.001286 -0.939705 -0.926280 -0.862881 -0.787891 -0.761084 -0.728666 -0.698958 -0.694296 -0.679381 -0.667143 -0.652460 -0.626984 -0.593839 -0.572655 -0.566180 -0.548041 -0.545955 -0.514596 -0.507764 -0.466498 -0.461658 -0.460002 -0.455182 -0.447900 -0.435165 -0.427504 -0.418085 -0.413239 -0.406593 -0.397171 -0.394680 -0.391242 -0.385772 -0.378771 -0.376848 -0.362377 -0.359023 -0.354688 -0.349060 -0.346931 -0.337563 -0.327556 -0.326282 -0.320178 -0.316778 -0.310673 -0.307725 -0.302422 -0.297838 -0.282441 -0.272312 -0.259215 -0.250081 -0.226765 -0.216431 -0.206508 -0.178386 -0.166100 -0.042974 -0.037597 -0.024450 -0.015525 0.031074 0.053844 0.055741 0.070815 0.076039 0.084480 0.092698 0.096783 0.099429 0.103526 0.107633 0.115271 0.121550 0.125663 0.133783 0.135597 0.143394 0.148026 0.151572 0.153879 0.158851 0.164190 0.166616 0.170891 0.173901 0.174543 0.180837 0.182876 0.191740 0.193909 0.200271 0.207469 0.208835 0.218646 0.223887 0.227906 0.235375 0.245058 0.246396 0.249898 0.254976 0.259044 0.263283 0.264908 0.273553 0.278868 0.286491 0.289173 0.293689 0.300961 0.305881 0.309496 0.320962 0.329929 0.334678 0.343769 0.345517 0.351022 0.354421 0.363529 0.366663 0.374473 0.378607 0.388958 0.392718 0.394233 0.408381 0.411291 0.416029 0.418374 0.425823 0.435133 0.436949 0.446648 0.449037 0.458806 0.477121 0.478757 0.491225 0.499046 0.500323 0.522210 0.528325 0.532042 0.539545 0.555885 0.562405 0.576020 0.578282 0.588006 0.599304 0.611644 0.625307 0.628951 0.642684 0.654197 0.672535 0.693552 0.712704 0.719903 0.723606 0.745729 0.767908 0.780685 0.793604 0.800586 0.816296 0.830566 0.840070 0.848207 0.850692 0.869617 0.878785 0.884983 0.911736 0.916857 0.927055 0.944591 0.952235 0.956443 0.970973 0.983189 0.995029 1.007660 1.010512 1.016318 1.040507 1.044244 1.066477 1.069472 1.082028 1.082459 1.091009 1.095173 1.125212 1.138636 1.142890 1.151621 1.166037 1.180839 1.194401 1.218117 1.221659 1.234729 1.273615 1.297854 1.353486 1.381987 1.413970 1.421871 1.459705 1.486866 1.553417 1.662918 1.668169 1.749941 1.773814 1.792979 22.311390 22.374998 22.457013 22.470948 22.536941 22.562633 22.570525 22.581760 22.611159 22.635855 22.640139 22.660347 22.689419 22.709943 22.733536 22.743527 22.758003 22.809736 31.575039 41.524829 41.536379 41.539118 41.554386 29.116451 29.116408 29.115634 29.117107 22.047629 15.958299 15.959592 15.953227 15.953352 15.958856 15.957061 15.958426 15.955202 15.954944 15.954538 15.954938 15.953661 15.956772 15.953258 15.954843 15.954297 15.956906 15.955840 2.304237 2.478851 2.814951 2.793024 1.647559 1.554993 1.512782 1.538851 1.565095 1.632573 1.574410 1.601652 1.615520 1.685930 1.704129 1.654830 1.552239 1.658805 1.597888 1.574808 1.544340 1.371635 1.259627 1.253919 1.609297 1.434336 1.574976 1.363197 1.259480 1.521438 1.261580 1.324902 1.555268 1.146618 1.468861 1.412766 1.169718 1.529288 1.350773 1.287085 1.377878 1.396450 1.372336 1.526030 1.222092 2.279499 1.775638 1.550929 1.471412 2.205441 1.908827 1.754712 1.565628 1.550179 2.237851 2.417812 1.444130 1.213103 1.892919 1.659221 2.243888 1.509334 1.696666 1.411308 2.129991 2.233049 2.331162 1.581262 1.675833 1.358527 1.410591 1.568898 1.317981 1.326084 1.307722 1.339690 1.607113 1.461156 1.194614 1.206584 1.420913 1.340093 1.267023 1.574169 1.395471 1.320952 1.257020 1.406582 1.289591 1.700579 1.644288 1.488578 1.489147 1.574889 1.967913 1.831298 1.476685 1.799847 1.425844 1.296959 1.158117 1.661059 1.724895 1.484905 1.562178 1.719635 1.330605 1.655352 1.690507 1.778964 1.624642 1.620783 1.683114 1.567543 1.472277 1.667067 1.611214 1.551948 1.711158 1.512875 1.681908 2.009706 1.948946 2.134276 1.904384 2.058804 2.402190 2.010747 2.076564 2.383979 2.295820 2.093186 2.334491 2.103757 1.855781 1.871402 1.999849 1.667655 2.060948 2.117220 2.104091 2.347166 1.873424 2.574134 1.933883 2.080228 1.765620 1.952538 2.027927 2.231519 1.912918 2.237921 2.276211 2.283057 2.339862 2.765501 2.424356 3.211926 1.936730 2.535796 2.069309 2.156784 2.493684 2.291260 2.338793 2.540244 2.399476 2.325395 2.452201 2.403228 2.623818 2.547687 2.724538 2.775243 2.537926 2.895248 2.729487 2.960364 2.812842 2.645466 2.948568 2.771580 2.713097 2.853961 2.919856 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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 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 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 N 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 1.13242 0.85926 0.94952 0.91249 1.23592 1.07150 1.10267 0.45174 0.25444 0.31145 1.13242 0.85924 0.95439 0.91073 0.95763 1.13885 1.30703 0.17283 0.37124 0.45809 1.13242 0.85925 0.95382 0.91119 1.05692 1.09132 1.25573 0.29127 0.28929 0.42531 1.13253 0.85916 0.97440 0.86417 1.02744 1.17879 1.17087 0.37012 0.36947 0.31714 1.15941 0.83078 0.83116 0.77547 0.91211 0.90589 1.19585 0.06589 0.07995 0.36210 1.17429 0.81391 0.72631 0.61128 0.87046 0.82846 0.92380 0.04585 0.01919 0.20311 1.17425 0.81389 0.72151 0.62814 0.86276 0.87766 0.91186 0.03360 0.05657 0.17447 1.17443 0.81390 0.75645 0.37422 0.87773 0.88707 0.80322 -0.04528 -0.08969 0.07271 1.17447 0.81391 0.73913 0.63870 0.91319 0.91074 0.70883 0.09960 0.07619 0.02969 1.17436 0.81418 0.73303 0.62795 0.81811 0.88867 0.91360 0.06608 0.16281 0.18249 1.17427 0.81417 0.72287 0.66705 0.88980 0.86417 0.91973 0.15765 0.13580 0.22219 1.17435 0.81380 0.74440 0.48498 0.88642 0.88780 0.81216 -0.04194 -0.17652 0.07891 1.17429 0.81410 0.72896 0.68954 0.83509 0.91231 0.90025 0.11325 0.17465 0.18891 1.17426 0.81416 0.72329 0.67078 0.86099 0.89541 0.91994 0.08268 0.12934 0.18232 1.17436 0.81386 0.74737 0.45834 0.89346 0.87721 0.81403 -0.09178 -0.07903 0.12833 1.17437 0.81412 0.73863 0.58490 0.90545 0.87840 0.82149 0.16582 0.10069 0.23431 1.17427 0.81399 0.74194 0.57854 0.89248 0.92833 0.82906 0.09157 0.21529 0.25732 1.17428 0.81405 0.74091 0.57172 0.90728 0.90337 0.83836 0.11796 0.20410 0.24411 1.17437 0.81387 0.76757 0.34449 0.89921 0.79291 0.87452 -0.03164 0.04097 0.16546 1.17437 0.81388 0.76881 0.33383 0.75808 0.95252 0.85642 0.00915 -0.00105 0.17743 1.17470 0.81402 0.81574 0.21696 0.72336 0.77963 0.91601 0.14152 0.07585 0.02432 1.17462 0.81398 0.77671 0.61835 0.80202 0.75658 0.93397 0.06133 0.09153 0.17645 1.17417 0.81433 0.72728 0.71393 0.94019 0.94702 0.85885 0.21691 0.21693 0.14937 0.50839 0.23422 0.50754 0.22827 0.51250 0.21553 0.51206 0.30586 0.51708 0.25176 0.51055 0.26747 0.51119 0.24965 0.51520 0.24543 0.50780 0.29949 0.50961 0.27307 0.50733 0.25981 0.51497 0.26481 0.51003 0.21220 0.51210 0.23337 0.51497 0.24581 0.51443 0.25575 0.50186 0.24408 0.50486 0.24923 0.50522 0.24985 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 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 -0.281424 -0.262466 -0.266511 -0.264086 -0.118620 -0.216658 -0.254720 0.375235 -0.104454 -0.381291 -0.567695 0.335648 -0.531342 -0.453173 0.263850 -0.418175 -0.522799 -0.516137 0.158268 0.156550 0.317884 -0.205553 -0.758979 0.257393 0.264181 0.271967 0.182080 0.231160 0.221981 0.239161 0.239365 0.192704 0.217320 0.232857 0.220220 0.277775 0.254533 0.239226 0.229823 0.254069 0.245909 0.244925 0.00000 4.74710076e-01 -7.93401476e-01 -4.71149136e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2066 -2.0166 -1.1975 2.6376 -119.6542 -136.3721 -129.5972 -4.3191 -0.2576 -2.7972 8.8870 -7.8309 -1.0561 -4.3191 -0.2576 -2.7972 -76.3902 -69.7568 13.7929 -3.8002 30.9499 26.6941 0.7200 17.6175 -35.6320 -1.1504 -4980.0732 -3528.1233 -728.3650 145.0836 -251.6868 404.4281 -24.3609 -233.8049 55.4932 -1374.6493 -1030.0594 -655.6864 -10.7871 -78.6542 157.5754 0 -1051.5770159 5.387E-9 8.676E-6 6.6072398,-5.8220727,-0.7851671,-3.2111255,-0.1915174,-2.079629 C01 [X(C18H19N1O4)] 0.4747101 -0.7934015 -0.4711491 @ 0.000000177 0.000013554 0.000001407 0.000018188 0.000007606 -0.000007555 -0.000001564 0.000028446 -0.000002775 -0.000009971 -0.000009405 -0.000002626 0.000002370 0.000004056 -0.000000288 -0.000009265 -0.000008389 0.000013106 -0.000012480 -0.000017468 -0.000013313 0.000001814 -0.000000475 -0.000001946 0.000014316 0.000009438 -0.000005186 -0.000001591 0.000000216 -0.000004504 -0.000005348 -0.000004757 0.000010797 0.000014131 -0.000008137 -0.000003957 -0.000000215 0.000000484 0.000005722 -0.000008345 0.000002419 -0.000012683 0.000000154 0.000002487 0.000001138 -0.000001020 -0.000005061 -0.000004407 -0.000005050 0.000012484 0.000005906 -0.000014247 -0.000000427 -0.000001385 -0.000011041 -0.000004880 0.000002307 0.000020654 -0.000003666 0.000015216 0.000022020 0.000007581 0.000004109 -0.000011344 -0.000030770 0.000002389 0.000027554 0.000018405 0.000010613 0.000003135 0.000002275 -0.000005072 0.000002340 -0.000000546 0.000000891 0.000010254 0.000003526 0.000002600 -0.000000915 -0.000000103 -0.000004793 -0.000002883 0.000000983 -0.000002546 -0.000002454 0.000000029 -0.000008192 0.000005019 0.000000883 -0.000006614 -0.000000666 -0.000000437 -0.000000433 -0.000002405 0.000001907 -0.000002472 -0.000005410 -0.000000649 0.000002120 0.000000221 -0.000001263 0.000004259 0.000002681 0.000001850 -0.000007712 0.000000064 -0.000001676 0.000004666 0.000000213 0.000001985 0.000002371 -0.000001409 0.000001912 0.000008726 -0.000002197 0.000005522 0.000007667 -0.000007484 -0.000005880 -0.000004165 -0.000012849 -0.000015579 -0.000008901 -0.000015149 -0.000008478 0.000005517 294.1968999999998 AuxInfo=1/0/N:23,16,14,11,10,18,17,13,22,21,8,15,12,9,20,19,7,6,5,4,3,2,1/CRV:2.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1/rA:42OOOO1NCCC3CCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s5;s8s10;s7;s5;s9;s12s13;s8s14;s12;s15;s2s17;s3s18s19;s1s4;s2s3;s21;s6;s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s17;s18;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000258956 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:23,16,14,11,10,18,17,13,22,21,8,15,12,9,20,19,7,6,5,4,3,2,1/CRV:2.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1/rA:42OOOO1NCCC3CCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s5;s8s10;s7;s5;s9;s12s13;s8s14;s12;s15;s2s17;s3s18s19;s1s4;s2s3;s21;s6;s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s17;s18;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10579.inp" -scrdir="/scratch/" chk=000258956-Freq.chk nprocshared=4 mem=3GB #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 000258956 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000307 0.000062 0.054934 0.010668 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.644840e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1972.5200270158 268 628 268 83 83 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 42 42 42 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 0 294.1968999999998 AuxInfo=1/0/N:23,16,14,11,10,18,17,13,22,21,8,15,12,9,20,19,7,6,5,4,3,2,1/CRV:2.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1/rA:42OOOO1NCCC3CCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s5;s8s10;s7;s5;s9;s12s13;s8s14;s12;s15;s2s17;s3s18s19;s1s4;s2s3;s21;s6;s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s17;s18;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.534477 0.000000 6.583787 2.399520 0.000000 2.340152 4.854716 6.629514 0.000000 4.292483 6.524259 6.248400 6.226895 0.000000 2.904741 6.233721 6.440107 4.965704 1.477097 0.000000 2.459824 5.097914 5.739512 3.946179 2.465758 1.527989 0.000000 3.521458 7.575837 7.918072 5.616897 2.343702 1.508846 2.532491 0.000000 1.506115 5.486042 6.609666 2.804688 3.801666 2.487942 1.541598 2.940924 0.000000 5.158909 7.966866 7.560965 7.308788 1.485248 2.355169 3.707452 2.431336 4.796892 0.000000 4.927620 8.604793 8.584870 7.096600 2.395528 2.452429 3.744052 1.530252 4.433215 1.563980 0.000000 3.072548 3.780520 4.210398 4.090335 2.878899 2.489457 1.530357 3.853417 2.638853 4.317814 4.825947 0.000000 4.662261 5.737835 5.048441 6.377240 1.469003 2.430106 3.001176 3.679277 4.419539 2.534831 3.775464 2.605792 0.000000 2.481115 7.006788 8.100269 3.824873 4.248739 2.931848 2.566349 2.523547 1.553697 4.860624 4.006131 3.987350 5.253055 0.000000 4.123529 4.207812 3.779119 5.371670 2.489122 2.785220 2.546620 4.244414 3.880350 3.859860 4.806069 1.429259 1.536789 5.073702 0.000000 3.352125 7.875469 8.587744 5.176586 3.573590 2.485573 2.883152 1.353909 2.612732 3.769869 2.632872 4.388173 4.846651 1.526787 5.123413 0.000000 3.407942 2.528866 3.646209 3.519750 4.303523 3.804576 2.574325 5.073335 3.088304 5.744606 6.180196 1.427801 3.907727 4.592242 2.478078 5.358322 0.000000 5.176324 3.642404 2.527733 6.061338 3.781402 4.194070 3.864869 5.663275 5.077588 5.045028 6.146474 2.477285 2.522549 6.390624 1.425760 6.536945 2.870862 0.000000 4.591471 1.421799 2.325273 4.488488 5.105297 4.877986 3.831604 6.258393 4.460741 6.546887 7.219895 2.416733 4.336469 5.975349 2.801002 6.676819 1.392900 2.444574 0.000000 5.344016 2.322885 1.420540 5.667420 4.900145 5.034539 4.333269 6.504070 5.281310 6.259507 7.207693 2.804483 3.801248 6.739755 2.416951 7.175582 2.448430 1.392419 1.409293 0.000000 1.400780 5.191692 6.582464 1.252821 5.551095 4.236678 3.548145 4.912148 2.485049 6.503518 6.328294 3.775769 5.709815 3.498716 4.898195 4.622114 3.576833 5.687219 4.576499 5.528630 0.000000 6.750141 1.485435 1.487974 6.275213 7.119149 7.089279 6.120508 8.510874 6.734018 8.520622 9.368390 4.662636 6.096139 8.256537 4.661193 8.978314 3.669539 3.668643 2.303953 2.302675 6.494517 0.000000 2.391565 5.825180 6.971683 2.467423 6.272690 5.022117 4.669133 5.729245 3.801285 7.071444 7.001707 4.720217 6.270696 4.681835 5.567111 5.580318 4.572353 6.196964 5.304899 6.063014 1.512583 6.970683 0.000000 2.538580 6.227582 6.373013 4.757726 2.156581 1.122492 2.164602 2.169416 2.752604 2.780656 3.007343 2.756276 2.645289 3.336649 2.946810 3.028947 3.949349 4.214645 4.918787 5.028320 3.813027 7.061569 4.293948 0.000000 3.400515 5.491173 6.153653 4.615490 2.659051 2.125701 1.111359 2.702239 2.132487 3.855908 3.770087 2.156961 3.387279 2.734506 3.042390 2.937246 3.056868 4.310171 4.270033 4.772711 4.427700 6.482557 5.669233 3.059653 0.000000 2.108233 5.037507 6.511422 2.264425 4.656298 3.474991 2.212759 3.960658 1.104389 5.770814 5.439414 2.926095 5.132814 2.185590 4.324222 3.498481 2.871732 5.347845 4.226723 5.279397 2.476946 6.395497 3.968890 3.768244 2.535390 0.000000 5.266931 8.219027 7.677329 7.503932 2.164081 2.786584 4.247615 2.997268 5.222551 1.120488 2.211982 4.706894 2.757165 5.361581 4.126653 4.313323 6.104348 5.190556 6.817854 6.437842 6.561632 8.716045 6.890303 2.755991 4.633510 6.248828 0.000000 6.192583 8.525344 7.918865 8.272418 2.146175 3.320982 4.512096 3.346645 5.716393 1.104278 2.237968 4.998477 2.942657 5.761269 4.365638 4.626513 6.413186 5.403542 7.107783 6.684814 7.524202 8.953081 8.127518 3.835259 4.470386 6.627301 1.799312 0.000000 5.358375 9.444788 9.402465 7.612715 3.305709 3.225960 4.604122 2.211323 5.089136 2.220436 1.105410 5.690502 4.557999 4.514148 5.649569 3.072538 7.028834 6.959654 8.069030 8.041633 6.739679 10.216367 7.239534 3.478204 4.755886 6.143679 2.392852 2.833060 0.000000 5.688091 9.119424 9.129587 7.719048 2.959269 3.201730 4.239604 2.178706 4.951728 2.212562 1.105032 5.370181 4.376728 4.368858 5.382297 2.967557 6.691179 6.708172 7.745845 7.754700 7.075685 9.878510 7.884947 3.958999 3.971471 5.855050 3.070163 2.425462 1.782509 0.000000 5.731148 6.162457 5.156450 7.353237 2.114258 3.377091 3.873387 4.457465 5.367528 2.898839 4.286682 3.391463 1.107098 6.150195 2.173533 5.658830 4.583105 2.716432 4.813287 4.061105 6.757552 6.311601 7.343653 3.715962 4.023592 6.012240 3.206643 2.883451 5.094973 4.697464 0.000000 4.790397 6.125952 5.270967 6.617591 2.150216 2.847991 3.659100 4.059330 4.885486 2.748120 4.060843 3.240620 1.124960 5.715323 2.166276 5.266347 4.454121 2.856431 4.778582 4.137938 5.790636 6.413222 6.080188 2.619095 4.259609 5.677092 2.491905 3.244891 4.613712 4.841511 1.790040 0.000000 3.367180 7.241496 8.490561 4.191752 4.850260 3.704523 3.080589 3.232364 2.172510 5.514431 4.603179 4.457230 5.884053 1.110251 5.619653 2.151651 4.908894 6.899627 6.296389 7.155712 4.175245 8.527058 5.495039 4.293120 2.873503 2.337927 6.162423 6.295693 5.196647 4.723832 6.678429 6.491852 0.000000 2.500681 7.509920 8.728130 3.644829 5.123174 3.715327 3.454309 3.262853 2.165403 5.623691 4.696763 4.753396 6.069099 1.108014 5.863191 2.180298 5.219002 7.133219 6.578397 7.410139 3.269989 8.817264 4.290896 3.842739 3.788096 2.643520 5.971463 6.588955 4.994289 5.145091 7.033544 6.387127 1.765101 0.000000 4.307243 8.928412 9.668317 6.012106 4.424459 3.499180 3.948554 2.141503 3.596572 4.352726 2.951065 5.464406 5.784420 2.242885 6.169978 1.098784 6.415901 7.590782 7.747105 8.253791 5.503348 10.047808 6.420092 4.021926 3.857772 4.372287 4.904510 5.096317 3.155155 3.030251 6.524303 6.191448 2.544856 2.612284 0.000000 3.193919 2.827589 4.487832 2.721774 4.963939 4.215675 2.813864 5.280279 2.790594 6.359068 6.554453 2.206476 4.807229 4.251433 3.477812 5.285629 1.093437 3.964006 2.163996 3.437779 3.106123 4.201511 4.298842 4.382384 3.214945 2.216270 6.761585 7.090540 7.374913 7.025126 5.537629 5.357133 4.436961 4.766273 6.286097 0.000000 6.079591 4.490325 2.834415 7.096541 4.137997 4.816969 4.744283 6.240871 6.031097 5.199872 6.489058 3.474012 2.714650 7.266752 2.199216 7.248605 3.965165 1.094360 3.438623 2.168565 6.644318 4.208749 7.028840 4.795785 5.149387 6.382966 5.240511 5.396998 7.250405 7.042309 2.567341 2.846235 7.810883 8.020555 8.269549 5.058208 0.000000 7.255519 2.117963 2.119049 6.621312 7.956543 7.854735 6.930148 9.293869 7.421856 9.322251 10.179361 5.482416 6.889113 8.967994 5.480388 9.742046 4.451523 4.449316 3.126068 3.124192 6.837765 1.100675 7.118909 7.701896 7.390698 7.071378 9.422099 9.799709 10.971321 10.756612 7.151335 7.070623 9.290637 9.433067 10.822001 4.893149 4.900984 0.000000 7.477225 2.122703 2.123298 6.946459 7.565103 7.635757 6.593795 9.009268 7.269725 8.988780 9.831549 5.183196 6.586103 8.742270 5.182056 9.458211 4.200067 4.199898 2.925287 2.923773 7.273704 1.107032 7.887620 7.746933 6.783965 6.859005 9.288844 9.328342 10.744747 10.237151 6.668354 7.035548 8.893801 9.376409 10.498383 4.674091 4.679239 1.841758 0.000000 2.808770 5.290842 6.177439 3.048157 6.084592 5.013015 4.715431 5.951488 4.184234 6.934750 7.109378 4.446976 5.834927 5.271752 5.079641 6.040341 4.281516 5.516982 4.777259 5.365895 2.146566 6.280406 1.105348 4.198297 5.774202 4.397698 6.672656 7.946458 7.386634 8.038226 6.866455 5.541250 6.117751 5.062322 6.967205 4.234112 6.274531 6.362883 7.265260 0.000000 2.530567 6.763320 7.721202 3.272858 6.213778 4.928148 4.883490 5.435369 4.010516 6.795781 6.616385 5.161156 6.353424 4.598185 5.905551 5.284755 5.282973 6.666920 6.100892 6.736016 2.165509 7.865348 1.101597 4.099368 5.896279 4.411050 6.517247 7.883995 6.696011 7.548001 7.452622 6.061917 5.524014 4.085484 6.030294 5.086742 7.423266 8.048733 8.788699 1.782390 0.000000 3.315765 6.176439 7.527096 2.644069 7.336725 6.070524 5.600443 6.729744 4.608878 8.159962 8.043063 5.608784 7.314306 5.429364 6.515481 6.458344 5.250259 7.045959 5.887571 6.747775 2.149544 7.346942 1.099945 5.383081 6.544837 4.577178 7.988209 9.215928 8.267228 8.900128 8.372910 7.137665 6.133951 4.919204 7.238514 4.832030 7.897908 7.375925 8.260803 1.791562 1.810155 0.000000 C18H19NO4 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 0 294.1968999999998 AuxInfo=1/0/N:23,16,14,11,10,18,17,13,22,21,8,15,12,9,20,19,7,6,5,4,3,2,1/CRV:2.3,6.3,7.3,10.3,11.3,12.3,13.3,15.3,16.3,20.1/rA:42OOOO1NCCC3CCCC3CCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s1s7;s5;s8s10;s7;s5;s9;s12s13;s8s14;s12;s15;s2s17;s3s18s19;s1s4;s2s3;s21;s6;s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s16;s17;s18;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3693723 0.2072346 0.1479944 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= 15576 NPrTT= 79941 LenC2= 13793 LenP2D= 44011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.91D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 263 263 263 263 263 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1051.23261380287 -1051.22782245781 0.004791345064 -1051.44074717960 -0.212924721790 -1050.74628632745 0.694460852148 -1051.51015346549 -0.763867138044 -1051.57315116188 -0.062997696392 -1051.57688248734 -0.003731325456 -1051.57703946969 -0.000156982353 -1051.57706411216 -0.000024642469 -1051.57707060327 -0.000006491109 -1051.57701899905 0.000051604222 -1051.57702409755 -0.000005098505 -1051.57702240511 0.000001692441 -1051.57702432939 -0.000001924273 -1051.57702439371 -0.000000064324 -1051.57702439447 -0.000000000763 -1051.57702439465 -0.000000000180 -1051.57702439464 0.000000000010 -1051.57702439 18 1.046603145702e+03 -6.398982363974e+03 2.328282166861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 237766 IEndB= 237766 NGot= 402653184 MDV= 402504151 LenX= 402504151 LenY= 402431886 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652492 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= 790000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 3.89D+02 1.16D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.59D+02 3.05D+00. 126 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 7.92D-01 7.62D-02. 126 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 7.57D-04 2.84D-03. 92 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 8.47D-08 1.98D-05. 7 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 4.99D-12 1.66D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 2.75D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 605 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.618 11.439 208.236 5.001 -22.312 145.246 425.223 25.124 386.157 4.816 -79.556 273.323 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7297.300S 2018-02-21T17:38:23.000+01:00 -18.80690 -18.80549 -18.79952 -18.75793 -13.98910 -10.02860 -10.01378 -9.96466 -9.96354 -9.96175 -9.92762 -9.92302 -9.92066 -9.91695 -9.91613 -9.91103 -9.91003 -9.90853 -9.90703 -9.90556 -9.90444 -9.90334 -9.89774 -1.02355 -1.00129 -0.93970 -0.92628 -0.86288 -0.78789 -0.76109 -0.72867 -0.69896 -0.69430 -0.67938 -0.66714 -0.65246 -0.62698 -0.59384 -0.57265 -0.56618 -0.54804 -0.54595 -0.51460 -0.50776 -0.46650 -0.46166 -0.46000 -0.45518 -0.44790 -0.43516 -0.42750 -0.41809 -0.41324 -0.40659 -0.39717 -0.39468 -0.39124 -0.38577 -0.37877 -0.37685 -0.36238 -0.35902 -0.35469 -0.34906 -0.34693 -0.33756 -0.32755 -0.32628 -0.32017 -0.31678 -0.31067 -0.30773 -0.30242 -0.29784 -0.28244 -0.27231 -0.25921 -0.25008 -0.22676 -0.21643 -0.20651 -0.17839 -0.16610 -0.04298 -0.03759 -0.02445 -0.01555 0.03108 0.05385 0.05575 0.07082 0.07604 0.08448 0.09270 0.09679 0.09943 0.10353 0.10763 0.11528 0.12155 0.12565 0.13378 0.13559 0.14341 0.14803 0.15157 0.15388 0.15885 0.16419 0.16662 0.17089 0.17390 0.17454 0.18084 0.18288 0.19174 0.19392 0.20027 0.20747 0.20884 0.21865 0.22389 0.22791 0.23539 0.24506 0.24639 0.24989 0.25498 0.25905 0.26327 0.26491 0.27355 0.27888 0.28651 0.28917 0.29367 0.30097 0.30588 0.30950 0.32097 0.32993 0.33468 0.34380 0.34553 0.35101 0.35442 0.36356 0.36666 0.37447 0.37862 0.38897 0.39272 0.39424 0.40840 0.41128 0.41602 0.41836 0.42587 0.43509 0.43695 0.44669 0.44904 0.45881 0.47714 0.47876 0.49121 0.49905 0.50032 0.52221 0.52835 0.53201 0.53953 0.55588 0.56241 0.57602 0.57827 0.58799 0.59934 0.61165 0.62530 0.62897 0.64273 0.65420 0.67253 0.69356 0.71271 0.71990 0.72359 0.74575 0.76792 0.78067 0.79363 0.80058 0.81630 0.83058 0.84007 0.84820 0.85069 0.86962 0.87879 0.88498 0.91174 0.91686 0.92704 0.94460 0.95224 0.95644 0.97096 0.98319 0.99504 1.00766 1.01053 1.01635 1.04051 1.04426 1.06648 1.06947 1.08201 1.08246 1.09100 1.09516 1.12522 1.13862 1.14288 1.15162 1.16610 1.18084 1.19440 1.21810 1.22168 1.23473 1.27362 1.29785 1.35349 1.38199 1.41396 1.42188 1.45970 1.48689 1.55341 1.66293 1.66817 1.74994 1.77383 1.79300 22.31139 22.37500 22.45701 22.47095 22.53694 22.56264 22.57052 22.58176 22.61116 22.63585 22.64014 22.66034 22.68942 22.70995 22.73354 22.74353 22.75800 22.80974 31.57504 41.52483 41.53638 41.53913 41.55439 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 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 -0.281404 -0.262480 -0.266526 -0.264117 -0.118597 -0.216787 -0.254583 0.375349 -0.104558 -0.381309 -0.567742 0.335782 -0.531353 -0.453116 0.263594 -0.418410 -0.522559 -0.516041 0.158245 0.156593 0.317916 -0.205631 -0.758983 0.257444 0.264120 0.271926 0.182084 0.231164 0.221995 0.239178 0.239373 0.192768 0.217348 0.232873 0.220255 0.277642 0.254542 0.239257 0.229830 0.254074 0.245907 0.244937 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 O N C C C C C C C C C C C C C C C C C C -0.281404 -0.262480 -0.266526 -0.264117 -0.118597 0.040657 0.009537 0.375349 0.167368 0.031939 -0.106569 0.335782 -0.099212 -0.002895 0.263594 -0.198155 -0.244917 -0.261498 0.158245 0.156593 0.317916 0.263456 -0.014064 0.00000 -6.65827913e-01 -5.94937201e-01 5.28798703e-01 2.62618088e+02 1.14389521e+01 2.08236157e+02 5.00066460e+00 -2.23118298e+01 1.45246346e+02 -4.0250 -0.0005 -0.0001 0.0004 1.6642 8.5075 31.7428 39.0468 50.9738 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.6915 38.9578 50.9612 61.3160 62.6751 86.2310 94.1463 128.5067 148.9550 172.8239 189.7681 202.1316 211.1484 233.8146 257.9950 274.9656 302.8708 335.1844 347.7585 366.7550 399.1625 424.8884 449.1804 460.2116 509.5027 512.9855 556.6497 567.9746 585.3549 593.7065 617.9058 643.6483 673.5991 682.1443 707.1636 720.6161 735.2259 763.0334 772.7092 811.9137 824.8967 837.5924 855.9603 861.6234 871.9993 887.6494 898.9200 914.8430 939.6706 969.7794 972.8485 974.8583 991.1540 997.0925 1011.6652 1023.3243 1039.9381 1042.4994 1071.3230 1083.8731 1110.5270 1125.8577 1131.2875 1149.9065 1155.7604 1164.1675 1172.3221 1182.7151 1194.6380 1208.2310 1217.1234 1221.3224 1242.2277 1249.9811 1256.7496 1267.0626 1276.4099 1286.7364 1306.9828 1315.4802 1329.1852 1342.0949 1349.6639 1360.7082 1365.0672 1379.3083 1383.5001 1398.7695 1422.6718 1444.6755 1453.3874 1453.6723 1455.3935 1466.6950 1474.9522 1487.9144 1489.7444 1619.4509 1625.1481 1644.2815 1714.1379 2795.1915 2823.4695 2850.7282 2961.7013 2964.7242 2993.7236 3000.3899 3003.4611 3006.3259 3014.3814 3037.7375 3042.3455 3058.9792 3099.1310 3105.9881 3107.0239 3140.9720 3154.2993 3165.6200 8.7850 3.8894 2.3194 2.0834 2.0323 2.6998 3.4389 3.1258 3.9579 3.9089 3.4918 4.8850 3.2188 2.8078 4.3948 4.5930 5.2010 4.9891 4.9523 3.4778 3.0652 3.0869 4.2985 3.5511 5.4125 4.1921 3.6625 4.4649 5.1392 4.3726 4.4015 6.5521 7.2355 5.3996 4.2920 4.0485 4.8296 1.9113 3.3325 3.6435 2.8943 7.7560 2.0960 1.4120 1.6219 4.0455 2.1919 2.5376 3.3718 2.5424 3.6159 4.0999 2.9915 1.9370 2.2871 3.1535 1.6720 1.6490 1.5001 1.8946 2.7974 1.2380 1.6685 2.1545 1.9461 1.6820 1.7679 1.4796 2.2966 1.5666 1.4481 1.2997 2.2669 1.4381 1.3895 3.7469 1.4563 1.4409 1.5652 1.4300 1.3411 1.5086 1.6579 1.3461 1.5884 2.1686 1.2692 5.0372 4.4261 1.0838 1.0612 1.0851 1.0524 1.1713 1.4440 1.5898 1.1929 9.8913 7.6758 9.3272 8.4573 1.0714 1.0771 1.0716 1.0807 1.0639 1.0617 1.0852 1.0607 1.0378 1.0957 1.0896 1.0857 1.1025 1.0950 1.0918 1.1093 1.1021 1.0925 1.0928 0.0052 0.0035 0.0035 0.0046 0.0047 0.0118 0.0180 0.0304 0.0517 0.0688 0.0741 0.1176 0.0846 0.0904 0.1724 0.2046 0.2811 0.3302 0.3529 0.2756 0.2877 0.3283 0.5110 0.4431 0.8278 0.6500 0.6686 0.8486 1.0375 0.9081 0.9901 1.5993 1.9343 1.4803 1.2646 1.2386 1.5382 0.6556 1.1723 1.4151 1.1603 3.2059 0.9048 0.6176 0.7266 1.8780 1.0435 1.2513 1.7541 1.4088 2.0163 2.2956 1.7315 1.1346 1.3791 1.9457 1.0654 1.0559 1.0144 1.3114 2.0327 0.9246 1.2581 1.6785 1.5316 1.3431 1.4315 1.2194 1.9311 1.3475 1.2639 1.1422 2.0610 1.3238 1.2930 3.5442 1.3979 1.4056 1.5753 1.4580 1.3960 1.6010 1.7793 1.4685 1.7439 2.4309 1.4314 5.8067 5.2781 1.3327 1.3207 1.3510 1.3134 1.4845 1.8509 2.0737 1.5599 15.2841 11.9443 14.8578 14.6411 4.9318 5.0593 5.1309 5.5850 5.5097 5.6061 5.7561 5.6375 5.5263 5.8657 5.9241 5.9209 6.0782 6.1965 6.2057 6.3093 6.4060 6.4043 6.4523 0.9937 1.4098 1.7629 0.6353 1.3840 9.8619 4.9978 1.4723 0.3101 2.3063 2.8387 11.4585 4.6886 1.2744 1.5292 0.4537 3.2609 2.0564 1.7056 0.4746 1.0563 9.3308 6.2524 2.1367 3.6724 1.1068 2.8533 10.8650 7.6809 7.0137 1.0747 1.6861 0.5152 0.2591 0.9299 3.7381 5.1097 7.5077 18.6943 5.1039 4.4733 25.5209 2.0761 16.8869 6.0910 50.4298 38.1119 16.7585 27.7218 8.3650 43.7437 124.1007 9.9686 82.2706 7.4961 20.4347 1.8136 9.4988 8.2528 6.0893 12.1737 8.5649 37.0042 2.7355 6.6469 31.8846 36.3692 9.5269 294.2685 6.4877 32.5458 2.9510 25.0240 7.5322 2.4093 140.0418 5.6678 0.6295 49.3930 13.5248 1.5243 4.4654 12.0208 0.6130 10.6069 5.0853 51.0085 1.5974 1.5551 10.2963 20.9028 7.6544 19.0145 41.9440 86.5376 79.2272 24.8982 0.2642 1.0618 169.0430 3.6726 69.0380 34.6036 149.2060 9.6208 36.1863 142.2103 33.5434 29.9331 2.1294 15.6691 48.7686 14.8652 28.0390 9.0002 33.8892 30.3428 9.1660 5.1789 1.1796 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 -0.07 0.03 -0.04 -0.07 0.10 -0.02 -0.03 0.14 0.06 0.41 -0.35 0.01 -0.02 0.01 0.00 -0.04 0.00 -0.02 -0.05 0.01 -0.02 -0.05 -0.03 -0.02 -0.07 0.01 -0.03 -0.01 -0.01 0.00 -0.02 -0.04 -0.02 -0.05 0.03 -0.02 -0.01 0.04 0.02 -0.08 -0.01 0.00 -0.03 0.05 0.01 -0.07 -0.03 -0.01 -0.06 0.04 -0.04 -0.02 0.09 0.04 -0.05 0.08 -0.01 -0.04 0.10 0.03 0.20 -0.18 -0.01 -0.05 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