Gaussian 09 GINC-KIMIK2077 CBGUSER 000196941 EM64L-G09RevD.01 30-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 318.2628999999998 0 1 AuxInfo=1/0/N:18,16,25,23,13,10,17,11,19,8,15,9,26,20,24,21,12,22,3,14,5,4,7,6,2,1/CRV:3.3,4.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,25.2,26.1/rA:55O1N2CCCCCCCCCC3CC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s3;s5;s7;s10s12;s6;s7;s6;s11s14;s7;s15;s12;s14;s1s19s20;s21;s2s21;s23;s2s25;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16838.inp" -scrdir="/scratch/" chk=000196941.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 000196941 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 21 21 23 23 24 25 25 26 22 24 26 4 5 10 27 7 8 28 6 11 29 9 14 16 12 15 18 9 30 31 32 33 13 34 35 17 36 37 13 20 38 39 17 21 19 40 41 42 43 44 45 46 47 48 22 49 50 22 51 23 24 25 52 53 26 54 55 1.2136 1.3541 1.3593 1.5578 1.5292 1.5361 1.115 1.5643 1.5471 1.1203 1.5713 1.546 1.1234 1.5339 1.5375 1.5391 1.5306 1.5542 1.539 1.5412 1.1087 1.107 1.1059 1.1057 1.5305 1.1065 1.1076 1.5162 1.1007 1.1037 1.5045 1.3434 1.1124 1.1102 1.3496 1.4588 1.5262 1.1093 1.107 1.0954 1.099 1.0955 1.0756 1.096 1.0959 1.0962 1.5161 1.1091 1.1092 1.4752 1.0915 1.4052 1.414 1.3966 1.0898 1.1009 1.4042 1.0873 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 24 4 4 4 5 5 10 3 3 3 7 7 8 3 3 3 6 6 11 5 5 5 9 9 14 4 4 4 12 12 15 4 4 4 9 9 30 6 6 6 8 8 32 3 3 3 13 13 34 5 5 5 17 17 36 7 7 13 10 10 10 12 12 38 6 6 17 7 7 7 19 19 40 6 6 6 42 42 43 11 11 14 7 7 7 46 46 47 15 15 15 22 22 49 12 12 22 14 14 23 1 1 19 21 21 25 2 2 21 23 23 26 2 2 25 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 5 10 27 10 27 27 7 8 28 8 28 28 6 11 29 11 29 29 9 14 16 14 16 16 12 15 18 15 18 18 9 30 31 30 31 31 8 32 33 32 33 33 13 34 35 34 35 35 17 36 37 36 37 37 13 20 20 12 38 39 38 39 39 17 21 21 19 40 41 40 41 41 42 43 44 43 44 44 14 45 45 46 47 48 47 48 48 22 49 50 49 50 50 22 51 51 23 24 24 19 20 20 25 52 52 21 53 53 26 54 54 25 55 55 118.1273 106.9669 109.642 109.6179 111.4993 110.2076 108.8815 111.1855 112.3793 107.0413 111.7007 106.888 107.2983 110.6097 121.9206 107.0647 103.2469 107.4922 105.7046 106.5125 99.9473 114.1203 118.6924 110.6101 106.7931 109.9391 107.864 111.9709 109.9356 107.0929 110.0421 114.5566 109.5013 109.3217 108.7627 108.5063 105.8269 109.6857 110.297 111.0118 110.5685 109.7427 105.4717 110.752 110.064 110.469 109.8239 109.8624 105.7517 101.2485 112.4881 112.4923 112.535 111.3376 106.8387 117.3434 122.7089 119.8384 112.7849 110.0866 109.375 108.2498 110.9804 105.0756 109.8475 122.9816 127.1366 113.3542 109.3446 109.716 108.9243 109.3566 105.8698 111.5846 110.7419 111.8928 107.412 107.5074 107.483 112.036 120.4774 127.4825 111.6002 111.421 111.3748 107.3231 107.6127 107.2804 111.2788 110.6563 111.1508 109.7938 108.6037 105.1622 123.984 122.1945 113.8206 121.0686 121.1515 117.7797 121.3595 122.5628 116.0553 119.5492 120.0846 120.3655 123.1236 116.3524 120.5227 118.8739 120.68 120.4461 122.5461 116.0055 121.4484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 26 26 24 24 5 5 5 10 10 10 27 27 27 4 4 4 10 10 10 27 27 27 4 4 4 5 5 5 27 27 27 3 3 3 8 8 8 28 28 28 3 3 3 7 7 7 28 28 28 3 3 3 11 11 11 29 29 29 3 3 3 6 6 6 29 29 29 5 5 5 14 14 14 16 16 16 5 5 9 9 16 16 5 5 5 9 9 9 14 14 14 4 4 15 15 18 18 4 4 4 12 12 12 18 18 18 4 4 4 12 12 12 15 15 15 4 4 4 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 5 5 36 36 37 37 7 7 7 20 20 20 7 7 13 13 6 6 21 21 6 6 17 17 7 7 7 40 40 40 41 41 41 15 15 49 49 50 50 12 12 51 51 14 14 24 24 14 14 23 23 21 21 52 52 23 23 54 54 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 25 25 25 25 24 24 26 26 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 13 13 13 13 13 13 20 20 20 20 17 17 17 17 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 21 53 25 55 7 8 28 7 8 28 7 8 28 6 11 29 6 11 29 6 11 29 13 34 35 13 34 35 13 34 35 12 15 18 12 15 18 12 15 18 9 30 31 9 30 31 9 30 31 9 14 16 9 14 16 9 14 16 17 36 37 17 36 37 17 36 37 8 32 33 8 32 33 8 32 33 17 21 17 21 17 21 42 43 44 42 43 44 42 43 44 13 20 13 20 13 20 19 40 41 19 40 41 19 40 41 46 47 48 46 47 48 46 47 48 6 32 33 6 32 33 6 32 33 12 38 39 12 38 39 12 38 39 14 45 14 45 14 45 10 38 39 10 38 39 22 51 22 51 11 45 11 45 23 24 23 24 22 49 50 22 49 50 22 49 50 1 20 1 20 1 20 1 19 1 19 25 52 25 52 2 53 2 53 26 54 26 54 2 55 2 55 -0.0414 179.5504 -0.095 179.9285 -178.9934 -52.9466 64.6046 59.9602 -173.9931 -56.4419 -59.5117 66.535 -175.9138 63.768 -174.7183 -53.0628 -176.3711 -54.8574 66.7982 -55.3329 66.1808 -172.1637 -59.2849 179.0818 62.6702 -177.5534 60.8133 -55.5983 60.6379 -60.9954 -177.407 -51.8222 -171.6898 67.0922 -178.2439 61.8886 -59.3294 64.6738 -55.1938 -176.4118 49.1973 -73.2805 171.2033 174.9645 52.4868 -63.0295 -68.2012 169.321 53.8048 -68.2782 167.6387 54.0661 159.7418 35.6588 -77.9138 48.2881 -75.795 170.6324 -158.178 81.4743 -39.2387 -33.2395 -153.5872 85.6998 79.5259 -40.8218 -161.5348 59.2532 -62.763 -179.2978 170.8237 48.8074 -67.7274 -65.2788 172.705 56.1702 -25.6223 156.3717 -140.7693 41.2247 93.4754 -84.5307 54.9996 174.599 -65.5071 175.0721 -65.3285 54.5654 -54.4406 65.1588 -174.9473 46.3562 -137.4559 164.9564 -18.8558 -75.5099 100.6779 166.4093 44.6746 -71.0263 46.5395 -75.1952 169.1039 -71.1789 167.0865 51.3856 -54.5196 65.437 -174.8135 66.0629 -173.9805 -54.231 -174.4719 -54.5154 65.2342 -52.4244 69.4295 -174.6328 70.4528 -167.6933 -51.7556 -174.8736 -53.0196 62.918 52.3511 -68.6644 176.3644 174.1255 53.1099 -61.8612 -69.9587 169.0257 54.0546 18.4673 -160.8511 138.7818 -40.5366 -101.298 79.3836 -47.2123 74.8439 -170.3365 136.4855 -101.4584 13.3612 -0.7919 179.5878 175.3043 -4.3161 4.9186 -175.8217 -177.1796 2.0801 -138.2453 41.5871 44.1075 -136.0601 -55.1063 -177.464 66.0763 66.863 -55.4947 -171.9544 -177.8697 59.7726 -56.6871 -147.4178 34.263 -24.5633 157.1175 89.9213 -88.3979 174.7327 -6.9703 -5.6185 172.6785 179.7103 0.0189 -0.1276 -179.819 -179.6857 0.7389 0.152 -179.4234 0.003 -179.9616 179.6935 -0.2711 0.1143 -179.9105 -179.921 0.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 330 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 19677 LenP2D= 61532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.79D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00251 0.00413 0.00458 0.00512 0.00576 0.00611 0.00712 0.00752 0.01087 0.01119 0.01184 0.01401 0.01520 0.01617 0.01752 0.01919 0.01997 0.02013 0.02074 0.02078 0.02089 0.02115 0.02208 0.02238 0.02505 0.02788 0.03017 0.03178 0.03273 0.03389 0.03817 0.04145 0.04272 0.04307 0.04483 0.04636 0.04671 0.04725 0.04802 0.04889 0.04980 0.05099 0.05284 0.05289 0.05321 0.05407 0.05446 0.05497 0.05618 0.05687 0.05863 0.05940 0.06022 0.06049 0.07445 0.07708 0.07775 0.07903 0.07976 0.08010 0.08074 0.08526 0.08575 0.08669 0.08984 0.09392 0.09415 0.11028 0.11456 0.11689 0.12507 0.13056 0.14031 0.14576 0.14879 0.15406 0.15927 0.15951 0.15987 0.15998 0.16000 0.16000 0.16015 0.16027 0.16050 0.16120 0.16267 0.16810 0.18479 0.18969 0.19547 0.20020 0.21569 0.21990 0.22085 0.22898 0.23189 0.23550 0.24572 0.24945 0.25973 0.26269 0.26329 0.26841 0.26962 0.27152 0.27377 0.28195 0.28532 0.28672 0.28806 0.28929 0.29049 0.29216 0.29644 0.30266 0.30773 0.31098 0.31411 0.31570 0.32296 0.32346 0.32546 0.32675 0.32680 0.32712 0.32851 0.32872 0.32924 0.32967 0.32990 0.33052 0.33138 0.33317 0.33601 0.33619 0.33949 0.34126 0.34131 0.34164 0.34192 0.34218 0.34518 0.34588 0.34764 0.34950 0.35183 0.36691 0.38340 0.41285 0.43193 0.44472 0.45407 0.51480 0.51518 0.53082 0.53860 0.83109 RFO step: Lambda=-5.99722441D-08. 1 2 0.00037204 0.00000010 0.00000015 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 2.39943 2.57791 2.57943 2.95761 2.90614 2.91675 2.09765 2.99743 2.94583 2.10828 2.96401 2.93056 2.10554 2.92707 2.93475 2.95196 2.91190 2.95034 2.95303 2.94285 2.09118 2.08979 2.09552 2.09150 2.92325 2.09182 2.09697 2.87897 2.08955 2.10070 2.86936 2.59393 2.10030 2.08867 2.59343 2.79444 2.91485 2.09593 2.08908 2.08737 2.08743 2.08535 2.07046 2.08669 2.08689 2.08742 2.88652 2.08703 2.09672 2.79017 2.07517 2.69546 2.69570 2.66047 2.07002 2.06797 2.67426 2.06893 2.07074 2.05280 1.87725 1.91883 1.91681 1.95222 1.91288 1.88595 1.98196 1.96317 1.83479 1.96951 1.83949 1.86044 1.98126 2.12143 1.85464 1.81723 1.83416 1.83113 1.86055 1.73903 1.96362 2.07537 1.93835 1.87937 1.89714 1.89509 1.95191 1.91732 1.88671 1.91556 1.99664 1.91558 1.90836 1.89914 1.88568 1.85282 1.93350 1.90223 1.95540 1.91400 1.89460 1.86260 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0.00014 -0.00005 -0.00024 -0.00001 -0.00020 0.00016 0.00014 0.00012 0.00011 0.00009 0.00007 0.00007 0.00005 0.00003 -0.00002 0.00003 0.00005 0.00005 0.00009 0.00012 0.00018 0.00023 0.00026 0.00025 0.00022 0.00013 -0.00003 -0.00006 -0.00015 0.00008 0.00005 -0.00003 -0.00049 -0.00055 -0.00053 -0.00026 -0.00033 -0.00031 -0.00028 -0.00034 -0.00032 0.00000 0.00001 0.00019 0.00007 0.00007 0.00026 0.00012 0.00012 0.00030 -0.00016 -0.00013 -0.00024 -0.00019 -0.00016 -0.00027 -0.00022 -0.00019 -0.00030 -0.00038 -0.00031 -0.00030 -0.00041 -0.00034 -0.00033 -0.00048 -0.00041 -0.00040 0.00007 -0.00001 0.00003 -0.00006 -0.00002 -0.00010 -0.00048 -0.00056 -0.00045 -0.00032 -0.00040 -0.00029 -0.00033 -0.00042 -0.00031 -0.00040 -0.00054 -0.00025 -0.00039 -0.00034 -0.00048 0.00047 0.00044 0.00033 0.00032 0.00028 0.00018 0.00051 0.00048 0.00038 0.00015 0.00015 0.00020 0.00018 0.00019 0.00023 0.00003 0.00003 0.00008 0.00067 0.00063 0.00057 0.00075 0.00070 0.00064 0.00076 0.00072 0.00066 -0.00009 -0.00004 -0.00015 -0.00010 -0.00004 -0.00016 -0.00009 -0.00003 -0.00015 0.00022 -0.00015 0.00014 -0.00022 0.00009 -0.00027 0.00034 0.00035 0.00036 0.00048 0.00049 0.00050 0.00033 0.00010 0.00018 -0.00005 -0.00019 0.00017 -0.00011 0.00025 0.00031 0.00031 0.00021 0.00021 -0.00016 -0.00027 -0.00044 -0.00021 -0.00032 -0.00048 -0.00009 -0.00020 -0.00037 0.00011 0.00006 0.00018 0.00013 0.00038 0.00033 -0.00020 -0.00015 0.00002 0.00007 0.00004 0.00004 0.00004 0.00004 -0.00003 0.00003 -0.00003 0.00003 -0.00001 -0.00005 -0.00002 -0.00005 -0.00003 0.00008 0.00001 0.00012 2.39954 2.57792 2.57945 2.95760 2.90605 2.91674 2.09770 2.99741 2.94581 2.10832 2.96389 2.93054 2.10561 2.92713 2.93467 2.95191 2.91192 2.95030 2.95311 2.94288 2.09115 2.08977 2.09549 2.09145 2.92316 2.09182 2.09697 2.87897 2.08954 2.10068 2.86937 2.59391 2.10031 2.08865 2.59343 2.79443 2.91484 2.09592 2.08906 2.08737 2.08744 2.08531 2.07042 2.08666 2.08687 2.08740 2.88642 2.08699 2.09672 2.79003 2.07516 2.69546 2.69563 2.66044 2.07000 2.06799 2.67421 2.06891 2.07074 2.05276 1.87723 1.91883 1.91695 1.95217 1.91276 1.88601 1.98200 1.96331 1.83462 1.96955 1.83953 1.86031 1.98126 2.12137 1.85475 1.81726 1.83414 1.83109 1.86061 1.73898 1.96361 2.07537 1.93847 1.87924 1.89725 1.89519 1.95187 1.91724 1.88657 1.91559 1.99671 1.91560 1.90826 1.89913 1.88567 1.85284 1.93370 1.90215 1.95540 1.91388 1.89455 1.86262 1.94001 1.92566 1.90762 1.90921 1.91170 1.86822 1.75254 1.97699 1.96335 1.96633 1.94362 1.86285 2.04548 2.14054 2.09663 1.96537 1.88625 1.93472 1.89659 1.91780 1.85938 1.90047 2.20305 2.17781 1.99030 1.89246 1.91203 1.89293 1.90492 1.86717 1.93814 1.93369 1.96052 1.87217 1.88381 1.87180 1.96202 2.13999 2.18034 1.95802 1.93446 1.93256 1.88368 1.87321 1.87878 1.94832 1.94643 1.93055 1.89751 1.87869 1.85883 2.16647 2.10029 2.01536 2.11023 2.14578 2.02717 2.13180 2.12561 2.02479 2.09652 2.08717 2.09925 2.17388 2.00467 2.10456 2.07399 2.11218 2.09689 2.14190 2.02549 2.11576 -0.00280 3.12538 0.00566 3.13794 3.12281 -0.89642 1.12096 0.99333 -3.02589 -1.00852 -1.07976 1.18420 -3.08161 1.06753 -3.02690 -0.93972 -3.10702 -0.91827 1.16891 -1.01576 1.17299 -3.02301 -0.98831 -3.10949 1.12389 -3.07260 1.08940 -0.96040 1.10369 -1.01749 -3.06729 -0.87954 -2.96480 1.20204 -3.14035 1.05758 -1.05877 1.11939 -0.96587 -3.08222 0.86237 -1.27789 2.97954 3.13271 0.99245 -1.03330 -1.13946 3.00346 0.97771 -1.12579 2.98940 1.00310 2.81423 0.64625 -1.34006 0.89367 -1.27432 3.02256 -2.86159 1.32085 -0.79365 -0.59986 -2.70060 1.46809 1.32294 -0.77780 -2.89230 0.98975 -1.11759 3.10835 2.93335 0.82600 -1.23124 -1.15496 3.02088 0.96364 -0.45691 2.74793 -2.46655 0.73829 1.59368 -1.48467 0.95613 3.03480 -1.15537 3.04027 -1.16424 0.92877 -0.94269 1.13598 -3.05420 0.82558 -2.35134 2.89702 -0.27990 -1.29640 1.80987 2.86214 0.75149 -1.28050 0.78943 -1.32121 2.92998 -1.28255 2.88999 0.85800 -0.97712 1.12989 -3.06947 1.11075 -3.06543 -0.98160 -3.08163 -0.97462 1.10921 -0.91440 1.18597 -3.06846 1.23478 -2.94804 -0.91928 -3.04396 -0.94359 1.08516 0.92788 -1.16721 3.08440 3.05864 0.96356 -1.06802 -1.18193 3.00617 0.97459 0.32766 -2.85588 2.43605 -0.74749 -1.75468 1.34497 -0.87447 1.21463 -3.04037 2.30151 -1.89257 0.13562 -0.08244 3.11114 3.02282 -0.06678 0.08721 -3.01129 -3.11650 0.06819 -2.73192 0.40704 0.48254 -2.66169 -0.95047 -3.07692 1.14099 1.15991 -0.96654 -3.03181 -3.09490 1.06184 -1.00343 -2.62128 0.56722 -0.46684 2.72166 1.54015 -1.55453 3.12277 -0.06555 -0.06852 3.02634 -3.12501 0.04047 0.01905 -3.09866 3.13469 0.00724 -0.00942 -3.13688 -0.01689 -3.14112 3.10065 -0.02358 0.00413 -3.12768 3.12852 -0.00330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000008 0.001750 0.000372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.138303e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 21 21 23 23 24 25 25 26 22 24 26 4 5 10 27 7 8 28 6 11 29 9 14 16 12 15 18 9 30 31 32 33 13 34 35 17 36 37 13 20 38 39 17 21 19 40 41 42 43 44 45 46 47 48 22 49 50 22 51 23 24 25 52 53 26 54 55 1.2697 1.3642 1.365 1.5651 1.5379 1.5435 1.11 1.5862 1.5589 1.1157 1.5685 1.5508 1.1142 1.5489 1.553 1.5621 1.5409 1.5613 1.5627 1.5573 1.1066 1.1059 1.1089 1.1068 1.5469 1.1069 1.1097 1.5235 1.1057 1.1116 1.5184 1.3727 1.1114 1.1053 1.3724 1.4788 1.5425 1.1091 1.1055 1.1046 1.1046 1.1035 1.0956 1.1042 1.1043 1.1046 1.5275 1.1044 1.1095 1.4765 1.0981 1.4264 1.4265 1.4079 1.0954 1.0943 1.4152 1.0948 1.0958 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 24 4 4 4 5 5 10 3 3 3 7 7 8 3 3 3 6 6 11 5 5 5 9 9 14 4 4 4 12 12 15 4 4 4 9 9 30 6 6 6 8 8 32 3 3 3 13 13 34 5 5 5 17 17 36 7 7 13 10 10 10 12 12 38 6 6 17 7 7 7 19 19 40 6 6 6 42 42 43 11 11 14 7 7 7 46 46 47 15 15 15 22 22 49 12 12 22 14 14 23 1 1 19 21 21 25 2 2 21 23 23 26 2 2 25 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 5 10 27 10 27 27 7 8 28 8 28 28 6 11 29 11 29 29 9 14 16 14 16 16 12 15 18 15 18 18 9 30 31 30 31 31 8 32 33 32 33 33 13 34 35 34 35 35 17 36 37 36 37 37 13 20 20 12 38 39 38 39 39 17 21 21 19 40 41 40 41 41 42 43 44 43 44 44 14 45 45 46 47 48 47 48 48 22 49 50 49 50 50 22 51 51 23 24 24 19 20 20 25 52 52 21 53 53 26 54 54 25 55 55 117.6168 107.5586 109.9411 109.825 111.8541 109.5998 108.057 113.5577 112.4812 105.126 112.8447 105.3951 106.5953 113.518 121.5492 106.2631 104.1195 105.0897 104.916 106.6014 99.6392 112.5072 118.91 111.0592 107.6799 108.6979 108.5807 111.8361 109.8542 108.1004 109.7534 114.3988 109.7544 109.3411 108.8125 108.0413 106.1587 110.7816 108.9895 112.036 109.6642 108.5529 106.7189 111.1518 110.3318 109.3025 109.3932 109.5283 107.0406 100.4162 113.2755 112.4818 112.6609 111.3671 106.7328 117.1935 122.6461 120.1297 112.6032 108.073 110.8516 108.672 109.8864 106.5294 108.884 126.2301 124.7791 114.0385 108.4332 109.5495 108.4523 109.1494 106.9751 111.0456 110.792 112.3308 107.2721 107.936 107.2407 112.4203 122.6015 124.9311 112.1918 110.8372 110.7251 107.9236 107.3277 107.6447 111.6354 111.5197 110.6192 108.7128 107.6477 106.4932 124.1293 120.3411 115.4677 120.9087 122.9452 116.1459 122.1436 121.7912 116.0087 120.1238 119.5887 120.2733 124.554 114.8589 120.5826 118.8304 121.0193 120.1428 122.7202 116.0535 121.2241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 26 26 24 24 5 5 5 10 10 10 27 27 27 4 4 4 10 10 10 27 27 27 4 4 4 5 5 5 27 27 27 3 3 3 8 8 8 28 28 28 3 3 3 7 7 7 28 28 28 3 3 3 11 11 11 29 29 29 3 3 3 6 6 6 29 29 29 5 5 5 14 14 14 16 16 16 5 5 9 9 16 16 5 5 5 9 9 9 14 14 14 4 4 15 15 18 18 4 4 4 12 12 12 18 18 18 4 4 4 12 12 12 15 15 15 4 4 4 30 30 30 31 31 31 3 3 3 34 34 34 35 35 35 5 5 36 36 37 37 7 7 7 20 20 20 7 7 13 13 6 6 21 21 6 6 17 17 7 7 7 40 40 40 41 41 41 15 15 49 49 50 50 12 12 51 51 14 14 24 24 14 14 23 23 21 21 52 52 23 23 54 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 25 25 25 24 24 26 26 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 13 13 13 13 13 13 20 20 20 20 17 17 17 17 21 21 21 21 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 21 53 25 55 7 8 28 7 8 28 7 8 28 6 11 29 6 11 29 6 11 29 13 34 35 13 34 35 13 34 35 12 15 18 12 15 18 12 15 18 9 30 31 9 30 31 9 30 31 9 14 16 9 14 16 9 14 16 17 36 37 17 36 37 17 36 37 8 32 33 8 32 33 8 32 33 17 21 17 21 17 21 42 43 44 42 43 44 42 43 44 13 20 13 20 13 20 19 40 41 19 40 41 19 40 41 46 47 48 46 47 48 46 47 48 6 32 33 6 32 33 6 32 33 12 38 39 12 38 39 12 38 39 14 45 14 45 14 45 10 38 39 10 38 39 22 51 22 51 11 45 11 45 23 24 23 24 22 49 50 22 49 50 22 49 50 1 20 1 20 1 20 1 19 1 19 25 52 25 52 2 53 2 53 26 54 26 54 2 55 2 -0.1602 179.0744 0.322 179.7948 178.9334 -51.3642 64.2338 56.9186 -173.379 -57.781 -61.852 67.8504 -176.5516 61.1561 -173.4366 -53.8492 -178.025 -52.6177 66.9698 -58.2024 67.2049 -173.2076 -56.6248 -178.1624 64.3914 -176.0497 62.4127 -55.0335 63.2265 -58.3111 -175.7573 -50.408 -169.8827 68.8642 -179.927 60.5982 -60.6548 64.1314 -55.3433 -176.5964 49.4383 -73.1864 170.7455 179.5064 56.8817 -59.1864 -65.2707 172.1047 56.0365 -64.5035 171.2798 57.4625 161.2397 37.0231 -76.7943 51.1968 -73.0199 173.1628 -163.9478 75.6868 -45.4588 -34.3586 -154.724 84.1305 75.8115 -44.5539 -165.6995 56.7303 -64.0156 178.1126 168.0918 47.3459 -70.5259 -66.1468 173.1073 55.2355 -26.1829 157.4455 -141.3244 42.3039 91.3119 -85.0598 54.8098 173.9137 -66.1721 174.213 -66.6831 53.2311 -53.9931 65.1108 -174.975 47.325 -134.6909 166.0013 -16.0146 -74.2587 103.7254 163.9614 43.0322 -73.3862 45.2129 -75.7163 167.8653 -73.5142 165.5565 49.1381 -55.9938 64.7292 -175.8792 63.6304 -175.6466 -56.2549 -176.5661 -55.8431 63.5485 -52.4297 67.9153 -175.8422 70.7047 -168.9503 -52.7078 -174.45 -54.105 62.1375 53.1686 -66.874 176.7318 175.2529 55.2102 -61.1839 -67.7148 172.2425 55.8484 18.7609 -163.6214 139.5669 -42.8153 -100.5411 77.0766 -50.123 69.5732 -174.2209 131.8395 -108.4642 7.7416 -4.7424 178.2495 173.1844 -3.8237 5.0077 -172.5444 -178.5557 3.8923 -156.5451 23.3039 27.6356 -152.5155 -54.4488 -176.2789 65.3992 66.4697 -55.3603 -173.6822 -177.3195 60.8505 -57.4714 -150.1943 32.4962 -26.7585 155.932 88.2222 -89.0872 178.9328 -3.7474 -3.9271 173.3927 -179.0522 2.3162 1.089 -177.5425 179.6064 0.4131 -0.538 -179.7313 -0.9671 -179.97 177.655 -1.3479 0.2385 -179.2076 179.2504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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AuxInfo=1/0/N:18,16,25,23,13,10,17,11,19,8,15,9,26,20,24,21,12,22,3,14,5,4,7,6,2,1/CRV:3.3,4.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,25.2,26.1/rA:55O1N2CCCCCCCCCC3CC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s3;s5;s7;s10s12;s6;s7;s6;s11s14;s7;s15;s12;s14;s1s19s20;s21;s2s21;s23;s2s25;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5525444 0.0953195 0.0882866 -9.92598 -9.92544 -9.92527 -9.92227 -9.91778 -9.91553 -9.90938 -9.90913 -9.90625 -9.90413 -9.90364 -9.90188 -9.90027 -9.89992 -9.89937 -9.89603 -9.89467 -9.89424 -9.89406 -9.89273 -9.88715 -0.96298 -0.87087 -0.81007 -0.79351 -0.75189 -0.73415 -0.73162 -0.70944 -0.70356 -0.68568 -0.66689 -0.65503 -0.63218 -0.61951 -0.60583 -0.57772 -0.57553 -0.57049 -0.55776 -0.53879 -0.51851 -0.49701 -0.49642 -0.48885 -0.46268 -0.45192 -0.44876 -0.44184 -0.43595 -0.42721 -0.41807 -0.41317 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0.39749 0.40255 0.40615 0.41124 0.41393 0.42159 0.43116 0.43380 0.43851 0.44437 0.45277 0.45705 0.46040 0.47044 0.47549 0.48421 0.48627 0.49593 0.49846 0.50352 0.50930 0.51376 0.51788 0.52994 0.53670 0.54544 0.55451 0.55992 0.57577 0.58049 0.58698 0.59213 0.59466 0.60174 0.60645 0.61181 0.61892 0.62968 0.63655 0.64276 0.65390 0.66461 0.67207 0.67561 0.68836 0.69124 0.71117 0.71887 0.74530 0.75530 0.79321 0.79984 0.81853 0.82526 0.83061 0.85850 0.86567 0.87644 0.88891 0.89598 0.89976 0.90396 0.91801 0.93175 0.94153 0.95058 0.95608 0.96549 0.97338 0.98917 1.00265 1.01027 1.01660 1.02174 1.02433 1.03474 1.05528 1.06606 1.07699 1.09946 1.11268 1.12306 1.12604 1.12658 1.13345 1.15576 1.16666 1.16996 1.18569 1.19230 1.19937 1.21377 1.22093 1.22816 1.23873 1.25543 1.26106 1.29040 1.30467 1.32816 1.33655 1.34795 1.36453 1.38155 1.39291 1.41391 1.44594 1.45671 1.47563 1.50462 1.51681 1.63849 1.65941 1.71148 22.34860 22.41277 22.47880 22.52866 22.55956 22.57953 22.59675 22.60357 22.60599 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0.00000 -0.00004 -0.00001 0.00000 0.00009 -0.00111 -0.00167 0.00101 0.00031 0.00293 -0.00360 -0.00253 0.00312 0.00143 0.00255 -0.00410 0.00478 -0.00843 0.00365 0.00565 0.00855 -0.00930 0.00012 0.00286 -0.00059 -0.00471 -0.00312 0.01929 -0.04041 0.01121 0.04734 0.02877 0.02096 -0.00457 0.00640 0.00564 0.00019 0.02482 -0.02626 0.03450 0.02934 -0.00500 0.00151 0.01520 -0.03881 0.04555 0.10229 0.01287 0.02131 -0.00349 -0.00527 0.05052 -0.05049 0.07712 0.01608 0.01792 0.00013 0.02659 0.02170 -0.01563 0.01111 -0.02036 0.00136 -0.00827 0.00699 0.01637 -0.01085 0.02248 0.00826 0.06582 -0.13670 0.00094 0.00104 0.01312 0.01059 -0.03028 -0.00149 -0.02721 -0.09232 -0.00147 -0.11569 0.06444 0.22309 -0.10092 -0.11409 -0.00989 -0.08109 0.05448 0.08364 -0.22512 -0.11897 -0.21751 -0.26725 -0.13374 0.03588 -0.69533 0.18276 0.05388 -0.19114 0.10804 0.11508 0.11303 -0.14201 0.09006 0.12008 -0.00170 0.05724 0.02023 0.10132 0.22392 -0.28225 -0.28638 0.08849 -0.02034 -0.04473 0.05081 -0.36265 -0.03834 0.78447 -0.49066 -0.00692 -0.27703 -0.12099 -0.29239 0.19339 0.00634 0.16369 0.60856 0.04138 -0.59912 0.10843 0.17155 -0.59150 -0.87612 0.16463 0.41331 -0.43368 -0.03934 0.55582 0.65617 -0.38053 -0.32985 0.12739 -0.09737 0.33376 0.55546 -0.21444 0.11349 -0.52835 0.65610 0.06109 0.32487 0.05025 0.27798 -1.00897 0.03613 0.57054 -0.24876 0.73601 0.46305 -0.34637 -0.09941 -0.17413 0.22192 -0.10310 -0.44112 -0.27429 -0.49928 -0.12397 -0.84443 0.03523 0.18611 0.47395 0.08908 0.42090 0.55566 -0.12533 0.31053 -0.14638 0.37250 -0.04241 1.59679 -0.58146 1.75287 0.40979 -0.19643 0.21464 0.08685 0.35173 0.22737 0.96784 -1.25295 -0.26478 0.66891 -0.79895 -0.27607 0.78121 1.40344 -0.81091 0.19619 -0.38252 -0.52449 0.50526 -0.74088 -0.26729 -0.65833 0.33044 -0.08872 0.10179 -0.24766 0.35461 -0.75483 0.57077 0.30543 -0.27682 0.17971 0.02031 -0.31757 -0.08865 -0.45143 -0.13933 0.25971 0.54057 -0.24127 0.16805 -0.04688 -0.02556 -0.22318 0.11115 -0.07884 0.16671 0.03955 0.09764 -0.16431 0.19345 -0.10491 -1.05033 -0.58760 0.57985 1.34406 -0.67522 0.58896 0.19854 1.25206 1.09286 -0.02824 -0.70820 0.38825 1.66225 -0.09641 -0.25196 1.37108 1.92701 -0.96829 0.00640 -0.23453 0.35579 -0.06629 0.37382 -0.48238 -1.06519 0.42833 0.30179 0.42707 0.71382 -1.59693 0.56195 -0.04041 0.06237 -0.02059 -0.06539 0.04698 -0.06067 0.02811 -0.05195 -0.04800 -0.00958 -0.01012 -0.01533 -0.02473 0.01309 -0.01443 -0.01653 -0.03811 0.00476 0.00910 0.05590 0.00257 -0.00225 -0.02558 0.00786 0.01669 -0.04617 -0.02560 -0.10193 0.00008 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -3.1282 -2.7336 -0.1924 4.1587 -203.0416 -152.6744 -154.9569 1.6662 -25.5547 -0.0254 -32.8173 17.5499 15.2674 1.6662 -25.5547 -0.0254 -392.3694 -18.3264 33.0340 24.0195 -82.2554 7.8036 -20.0709 -6.2453 17.5586 -25.2603 -15874.4340 -2023.3855 -898.2498 -341.2548 -1178.0832 81.5616 27.4546 -51.3291 15.2674 -2605.5899 -2453.8336 -495.3197 -0.5843 -50.5384 23.9511 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2628999999998 AuxInfo=1/0/N:18,16,25,23,13,10,17,11,19,8,15,9,26,20,24,21,12,22,3,14,5,4,7,6,2,1/CRV:3.3,4.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,25.2,26.1/rA:55O1N2CCCCCCCCCC3CC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s3;s5;s7;s10s12;s6;s7;s6;s11s14;s7;s15;s12;s14;s1s19s20;s21;s2s21;s23;s2s25;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5392461 0.0917800 0.0854071 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= 297 297 297 297 298 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23005 NPrTT= 116073 LenC2= 19529 LenP2D= 60913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.91D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 297 298 298 298 299 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1059.96142908024 -1060.07491549271 -0.113486412468 -1060.35798432413 -0.283068831414 -1057.15823897305 3.199745351074 -1060.04575940045 -2.887520427400 -1060.41972124537 -0.373961844917 -1060.44481360734 -0.025092361975 -1060.44505151759 -0.000237910241 -1060.44530771511 -0.000256197529 -1060.44532217314 -0.000014458026 -1060.44583910770 -0.000516934555 -1060.44585240537 -0.000013297675 -1060.44584437825 0.000008027118 -1060.44585478650 -0.000010408247 -1060.44585508359 -0.000000297095 -1060.44585509201 -0.000000008413 -1060.44585509247 -0.000000000461 -1060.44585509264 -0.000000000169 -1060.44585509273 -0.000000000090 -1060.44585509 19 1.055920182139e+03 -7.158074400525e+03 2.694318901584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 402653184 MDV= 402445419 LenX= 402445419 LenY= 402343854 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. -1.23072141e+00 -1.07548264e+00 -7.57144120e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.074379062 0.005284841 0.034270351 -0.002496427 0.007827461 -0.007476914 -0.001566684 -0.003239792 0.007260983 -0.000643721 -0.003117669 -0.002148814 -0.003986815 0.002107331 -0.005593838 -0.000827241 -0.004175835 0.011005719 0.003232112 0.005619223 0.009118705 0.001395669 0.008682439 -0.000803496 -0.006194860 0.005210292 0.000864806 -0.004159727 -0.004744294 -0.003690112 0.004963447 -0.001127590 0.001580879 -0.016463898 -0.004745588 -0.005527345 0.005609009 -0.011826946 -0.001098310 0.003517586 0.011206054 0.000724241 -0.004645447 0.004099984 -0.001297647 0.004975895 -0.000982072 -0.005790018 0.010400745 -0.010786028 0.005067907 -0.001080900 0.001302962 -0.006629939 -0.000466684 0.011833201 -0.001859378 0.021228569 0.006190336 0.010205686 0.004525090 -0.003835494 -0.004902195 -0.059928773 -0.002882904 -0.028861672 -0.003036641 -0.004577891 0.005836489 0.000332625 0.005502271 -0.002914508 -0.006895591 0.000758197 0.003977030 -0.004455376 0.004763189 -0.001830001 -0.000353292 -0.001793191 0.005027297 -0.000184377 -0.001780856 -0.004015580 -0.002102716 0.001047544 -0.006738590 -0.000543443 0.000308170 0.002439935 -0.000582341 -0.000600334 -0.000224085 0.000808330 -0.002093760 0.001930420 0.000403860 0.002241663 -0.001547949 0.000181484 -0.000676662 -0.001242418 -0.000290213 0.002626785 0.001270521 0.000346215 -0.003189834 0.001692915 0.000898478 -0.002258779 -0.004345171 -0.003263323 0.000041417 0.000012439 0.001180976 0.003784823 -0.000777171 0.000347325 -0.001878461 0.000162638 0.000442034 -0.000934631 -0.000727450 -0.001753823 -0.005557630 -0.002104269 0.001688968 0.000704017 -0.002190507 0.003455958 0.001843017 -0.004054456 -0.013389601 -0.005671007 0.001572081 -0.000734316 -0.003911839 -0.003537596 -0.002077995 0.004766581 -0.001621498 0.004797442 -0.000085428 -0.001395099 0.001362896 -0.003572753 0.000335093 -0.000542483 -0.001843114 -0.000681003 0.000666924 -0.005163820 0.000450926 0.002209118 -0.002355031 0.002425399 -0.006734006 0.001160625 0.004384099 -0.003788444 0.000253198 0.003652009 -0.000160659 0.000243612 0.000358461 0.074379062 0.009435140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1060.46138751293 -1060.46140314307 -0.000015630135 -1060.46140308624 0.000000056821 -1060.46140321196 -0.000000125721 -1060.46140323804 -0.000000026075 -1060.46140324203 -0.000000003986 -1060.46140324254 -0.000000000510 -1060.46140324248 0.000000000058 -1060.46140324252 -0.000000000041 -1060.46140324 9 1.054889042244e+03 -7.097194774106e+03 2.664465305713e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325848 IEndB= 325848 NGot= 402653184 MDV= 402445419 LenX= 402445419 LenY= 402343854 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 V V V V V V V V V V V V -18.738772 -14.001571 -9.974612 -9.938006 -9.937535 -9.932665 -9.932479 -9.931589 -9.926069 -9.922279 -9.921296 -9.917935 -9.912789 -9.910318 -9.909570 -9.908217 -9.906295 -9.906209 -9.904286 -9.903296 -9.902357 -9.900133 -9.899482 -9.898595 -9.897728 -9.890678 -0.930478 -0.866272 -0.805502 -0.788267 -0.748242 -0.731433 -0.727635 -0.705812 -0.699900 -0.684137 -0.664358 -0.653105 -0.631429 -0.618168 -0.605801 -0.578085 -0.574358 -0.569643 -0.556898 -0.538583 -0.519277 -0.497240 -0.495417 -0.486631 -0.462919 -0.450098 -0.447532 -0.438006 -0.433483 -0.423721 -0.415091 -0.413446 -0.408298 -0.401473 -0.393488 -0.383452 -0.379371 -0.373676 -0.368344 -0.363015 -0.359750 -0.358861 -0.354393 -0.352337 -0.351079 -0.347280 -0.342560 -0.337537 -0.332454 -0.328377 -0.322500 -0.317368 -0.313963 -0.306882 -0.302194 -0.296512 -0.290898 -0.288276 -0.282040 -0.278634 -0.268128 -0.260647 -0.252344 -0.249462 -0.227923 -0.207075 -0.201219 -0.185992 -0.085675 -0.076963 -0.060511 -0.006425 0.017279 0.060197 0.063489 0.072247 0.078406 0.082788 0.084542 0.091424 0.093453 0.096813 0.100479 0.105281 0.111578 0.116058 0.118056 0.119284 0.122226 0.125295 0.128621 0.130948 0.134230 0.138722 0.140864 0.142269 0.145792 0.149060 0.152879 0.160938 0.163549 0.166892 0.172513 0.173651 0.176837 0.182612 0.183144 0.189442 0.193201 0.199131 0.202052 0.204140 0.206210 0.210918 0.213818 0.217454 0.223208 0.226257 0.231109 0.233778 0.235131 0.241749 0.244772 0.251171 0.251953 0.266244 0.269457 0.273005 0.281634 0.285634 0.291450 0.294535 0.300843 0.305990 0.309259 0.313847 0.321984 0.326588 0.330407 0.335774 0.340003 0.342148 0.345615 0.348006 0.352627 0.360134 0.364181 0.365970 0.372367 0.372902 0.380407 0.387912 0.393736 0.396730 0.399102 0.403536 0.409528 0.413526 0.423722 0.425994 0.430420 0.438412 0.440150 0.449818 0.451567 0.460562 0.461783 0.470848 0.478335 0.483648 0.492227 0.495437 0.497859 0.508017 0.516253 0.522810 0.526837 0.531253 0.543084 0.549622 0.562093 0.566370 0.574671 0.576890 0.584147 0.588890 0.599138 0.605135 0.613417 0.625196 0.632020 0.638483 0.645859 0.652897 0.664556 0.667649 0.675393 0.684966 0.704870 0.721396 0.740528 0.768900 0.786665 0.801700 0.814694 0.819133 0.832361 0.858880 0.863487 0.873967 0.880170 0.889341 0.896507 0.901473 0.918713 0.933453 0.937945 0.942905 0.950367 0.954595 0.962395 0.983216 0.992942 0.994866 1.006987 1.011537 1.021394 1.035660 1.037919 1.054905 1.081111 1.099259 1.111157 1.113992 1.118907 1.130884 1.132415 1.141760 1.150301 1.165675 1.171853 1.173517 1.188519 1.195943 1.205763 1.223044 1.238405 1.251447 1.255187 1.274107 1.296423 1.304969 1.322231 1.335758 1.352879 1.362612 1.376474 1.394072 1.434211 1.451690 1.470783 1.495936 1.512293 1.630638 1.640596 1.710857 22.345114 22.409051 22.475053 22.520430 22.556131 22.576695 22.592263 22.595405 22.603077 22.624704 22.629347 22.633972 22.650787 22.662913 22.674143 22.683001 22.692586 22.708374 22.711243 22.737229 22.757366 22.768235 22.779023 22.786255 31.530902 41.568689 29.117295 22.046368 15.956570 15.955665 15.953725 15.954988 15.953634 15.958358 15.954254 15.958092 15.954884 15.953511 15.957986 15.955938 15.954936 15.956700 15.956665 15.956026 15.956886 15.956879 15.952747 15.955240 15.956853 15.956748 15.955743 15.955491 2.620982 1.826137 1.315835 1.379419 1.546900 1.498313 1.406552 1.529915 1.538001 1.508275 1.478957 1.513556 1.499230 1.441114 1.435810 1.395828 1.523526 1.592103 1.323278 1.490250 1.416188 1.256370 1.324365 1.203565 1.208909 1.163205 1.202367 1.388636 1.034077 1.116319 1.143078 1.078121 1.088707 1.179093 1.151875 1.163309 1.376572 1.171809 1.067861 1.084637 1.272042 1.270018 1.273087 1.205052 1.351211 1.198188 1.217684 1.407079 1.429412 1.418787 1.280409 1.329101 1.473728 1.294794 1.229604 1.297245 1.401452 1.244217 1.373224 1.252990 1.283323 1.512633 1.231059 1.470965 1.471053 1.447373 1.696158 2.327411 1.813356 1.447671 1.534429 1.559069 1.643331 1.174254 1.092795 1.187609 1.148558 1.387071 1.332269 1.159169 1.084179 1.208949 1.071154 1.238627 1.195645 1.223510 1.159764 1.242068 1.161568 1.257962 1.259271 1.264484 1.121878 1.209124 1.223890 1.300489 1.205678 1.291564 1.225060 1.212388 1.310700 1.305812 1.391895 1.219084 1.297469 1.351083 1.326765 1.404505 1.397802 1.242349 1.474149 1.356242 1.202748 1.529021 1.365655 1.439503 1.292954 1.417792 1.229633 1.471013 1.583214 1.357406 1.403320 1.393699 1.537163 1.514439 1.670669 1.529826 1.551830 1.416252 1.657321 1.445003 1.601123 1.436236 1.484896 1.693057 1.474919 1.739862 1.815799 1.886300 1.914811 1.747132 1.731425 1.818013 1.924360 1.731753 1.887240 1.899988 2.162044 2.024440 1.994020 2.172057 2.021612 2.249238 2.286633 1.719333 2.121712 2.060978 2.119507 2.040236 1.908939 1.965964 2.239731 2.149847 2.163441 2.005900 2.074706 2.133434 2.191441 1.988883 2.407626 2.395367 1.849124 2.116043 2.012222 2.216778 2.375134 2.410542 2.330024 2.142930 2.393095 1.978633 2.093830 2.302573 2.194003 2.350963 2.844107 2.310884 1.982155 2.069055 2.085187 2.022096 2.185516 2.323199 2.123716 2.080536 2.161779 2.093808 2.257180 2.067434 2.178274 1.979815 2.507598 2.208354 2.201654 2.258085 2.365139 2.443025 2.747145 2.634753 2.608647 2.707924 2.803513 2.778839 2.663839 2.762576 2.905037 2.908274 3.016933 2.809733 3.028947 2.938471 2.869018 2.912201 3.015881 3.049773 2.966306 3.041595 2.981358 2.841910 3.003284 2.734808 2.805863 2.793907 2.680122 2.675314 2.702704 2.704899 2.717776 2.742108 2.761295 2.832333 2.801516 2.845759 2.787533 2.638189 2.780870 2.780375 2.772669 2.752215 2.856101 3.040895 2.880810 2.855564 2.748543 2.955393 3.003499 2.840902 2.898465 2.869104 3.376516 3.110975 3.636829 3.293924 3.478682 5.056696 57.412047 57.412638 57.409734 57.412480 57.409707 57.403919 57.407637 57.411140 57.411340 57.401710 57.390291 57.395083 57.408648 57.402589 57.380657 57.391582 57.398337 57.383491 57.390505 57.394921 57.397830 57.396551 57.391242 57.406107 80.068052 105.842940 1.054889042244D+03 PT11362.800S 2017-10-30T23:31:47.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13244 0.85922 0.97344 0.83941 1.07048 1.35165 0.98294 0.22595 0.43821 0.31982 1.15976 0.83033 0.88966 0.73840 0.90993 0.99423 1.02161 -0.00366 0.25786 0.19352 1.17427 0.81391 0.71640 0.60905 0.87439 0.86268 0.89753 0.03141 0.05790 0.09666 1.17435 0.81392 0.71775 0.60919 0.85232 0.86415 0.89076 0.00511 0.03456 0.17895 1.17434 0.81389 0.71644 0.63097 0.87351 0.84769 0.89034 0.06445 0.01488 0.15769 1.17433 0.81379 0.71640 0.60283 0.84989 0.88213 0.85762 -0.03228 -0.00570 -0.10749 1.17431 0.81373 0.71548 0.61273 0.87010 0.86370 0.85984 0.01140 -0.06149 -0.10395 1.17424 0.81409 0.71745 0.66286 0.86291 0.89419 0.91511 0.08478 0.21172 0.20507 1.17426 0.81406 0.71793 0.68233 0.87230 0.88729 0.91147 0.11972 0.12551 0.23350 1.17426 0.81413 0.72044 0.65689 0.86282 0.90282 0.90638 0.05708 0.19016 0.21236 1.17424 0.81415 0.72176 0.66447 0.86224 0.90261 0.92043 0.09856 0.16117 0.26135 1.17448 0.81372 0.76187 0.36437 0.91998 0.90576 0.72623 -0.16339 -0.20438 0.11949 1.17421 0.81411 0.71849 0.69524 0.89708 0.88194 0.91437 0.17241 0.14169 0.24615 1.17436 0.81372 0.75240 0.41935 0.89324 0.92867 0.78371 -0.16856 -0.13423 0.17554 1.17427 0.81414 0.71963 0.65626 0.87330 0.88630 0.90927 0.07791 0.16157 0.23156 1.17420 0.81413 0.72053 0.74295 0.93021 0.92973 0.86898 0.24245 0.26548 0.14576 1.17440 0.81396 0.74738 0.58301 0.90115 0.93342 0.76984 0.16728 0.09248 0.25217 1.17419 0.81418 0.72162 0.72815 0.93349 0.93006 0.86584 0.26615 0.24806 0.14747 1.17422 0.81409 0.72188 0.66298 0.87734 0.89882 0.92118 0.09040 0.18545 0.23173 1.17433 0.81388 0.74443 0.62519 0.92327 0.91487 0.80892 0.15210 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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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13255 0.85914 0.97670 0.86725 1.03364 1.34324 0.98347 0.25389 0.45437 0.33162 1.15980 0.83028 0.89168 0.75253 0.91049 1.05770 0.94336 -0.03792 0.28203 0.21287 1.17429 0.81392 0.71611 0.61858 0.86854 0.85890 0.89953 0.03411 0.05013 0.12471 1.17438 0.81393 0.71756 0.62375 0.84208 0.85909 0.89401 0.00058 0.03781 0.14677 1.17435 0.81389 0.71730 0.62582 0.86907 0.84690 0.89595 0.05067 0.01441 0.14678 1.17437 0.81379 0.71321 0.63369 0.84423 0.87650 0.85030 -0.03385 -0.01066 -0.09927 1.17437 0.81374 0.71410 0.63411 0.85996 0.85858 0.85153 0.01312 -0.06660 -0.08416 1.17427 0.81410 0.71712 0.67140 0.85642 0.89299 0.91270 0.08936 0.20679 0.20089 1.17429 0.81408 0.71790 0.68763 0.86475 0.88168 0.91077 0.11415 0.11833 0.23540 1.17428 0.81415 0.72075 0.65821 0.85388 0.90171 0.90529 0.05088 0.18940 0.20967 1.17426 0.81415 0.71998 0.67862 0.85797 0.89991 0.91742 0.10082 0.15652 0.26258 1.17453 0.81376 0.76110 0.40775 0.88930 0.89998 0.73361 -0.11893 -0.19029 0.09115 1.17424 0.81411 0.71878 0.70227 0.89013 0.87751 0.91623 0.16597 0.13923 0.24164 1.17441 0.81375 0.75113 0.45220 0.88037 0.91693 0.77971 -0.16403 -0.13257 0.15988 1.17428 0.81416 0.71987 0.66209 0.86545 0.88301 0.91283 0.08012 0.15433 0.22625 1.17423 0.81417 0.71916 0.75161 0.92440 0.92459 0.86025 0.24437 0.26135 0.14922 1.17444 0.81398 0.74625 0.60850 0.89501 0.92064 0.76326 0.15424 0.08918 0.24824 1.17424 0.81420 0.72088 0.73521 0.92711 0.92466 0.85603 0.25830 0.24998 0.14904 1.17424 0.81411 0.72200 0.66704 0.86975 0.89795 0.91934 0.09314 0.18551 0.22039 1.17438 0.81392 0.74538 0.62945 0.89856 0.91241 0.81300 0.15433 0.20739 0.23711 1.17436 0.81380 0.75286 0.48562 0.88475 0.87540 0.84280 -0.07520 -0.02527 -0.01081 1.17464 0.81389 0.79262 0.35089 0.81965 0.92406 0.71447 0.05581 0.04009 0.13557 1.17440 0.81398 0.75588 0.54253 0.88668 0.87606 0.84192 0.04416 0.19679 0.18333 1.17439 0.81396 0.75869 0.56701 0.87209 0.85800 0.85785 0.16383 0.19616 0.22361 1.17440 0.81411 0.75526 0.51576 0.90036 0.86747 0.84567 0.10739 0.03363 0.18000 1.17443 0.81418 0.76796 0.50403 0.89133 0.88027 0.80749 0.15958 0.19132 0.17529 0.51823 0.24696 0.51404 0.27756 0.51523 0.25228 0.51716 0.26971 0.51718 0.25106 0.51306 0.27302 0.51557 0.27263 0.51608 0.26092 0.51338 0.26781 0.51314 0.26273 0.50938 0.26277 0.50955 0.26854 0.51391 0.25002 0.51347 0.26741 0.51576 0.26733 0.51206 0.25239 0.51287 0.25998 0.51453 0.25834 0.51518 0.24713 0.51293 0.26697 0.51199 0.26067 0.51158 0.25323 0.50862 0.24550 0.50799 0.26047 0.51121 0.23357 0.51603 0.23923 0.52032 0.24120 0.51376 0.25742 0.51633 0.23992 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.235857 -0.002833 -0.158817 -0.109947 -0.155122 0.237704 0.231241 -0.536037 -0.518976 -0.478218 -0.582231 0.538024 -0.640102 0.368232 -0.492409 -0.823353 -0.413726 -0.809654 -0.563480 -0.585933 0.281699 0.178320 -0.315735 -0.485595 -0.194031 -0.365882 0.234813 0.208400 0.232488 0.213124 0.231752 0.213919 0.211798 0.222998 0.218816 0.224135 0.227849 0.221911 0.236075 0.219125 0.216914 0.235551 0.227150 0.227132 0.237687 0.220098 0.227337 0.235191 0.245881 0.231548 0.255221 0.244746 0.238482 0.228818 0.243756 0.00000 -1.37310213e+00 -1.24964572e+00 -4.00207484e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4901 -3.1763 -1.0172 4.8274 -203.5544 -153.0877 -156.6083 4.6223 -26.2550 -1.8028 -32.4709 17.9957 14.4752 4.6223 -26.2550 -1.8028 -438.3552 -28.0090 13.7562 32.6992 -101.1237 -23.4538 -27.9471 -7.3127 12.1273 -20.5317 -16359.7238 -2055.5911 -955.1385 -242.2302 -1267.7347 104.4961 27.5706 -2.9885 12.0817 -2733.8797 -2590.1407 -497.0514 -64.3184 -31.5668 5.2293 0 -1060.4614032 3.645E-9 1.839E-5 -24.1413244,13.3793792,10.7619452,3.4365677,-19.519941,-1.3403204 C01 [X(C24H29N1O1)] -1.3731021 -1.2496457 -0.4002075 @ 0.000064679 -0.000003143 0.000033032 0.000001835 0.000018108 -0.000002430 -0.000005520 0.000002657 0.000019742 0.000006037 0.000002282 -0.000047517 -0.000005022 0.000010932 -0.000020904 0.000001040 0.000000189 0.000013141 -0.000016135 0.000008949 0.000042182 0.000010607 0.000021770 0.000025576 -0.000007486 0.000019125 -0.000009106 0.000013973 -0.000002822 -0.000003418 0.000015765 0.000008006 -0.000029219 0.000017804 -0.000000603 -0.000005720 -0.000023679 -0.000016946 0.000002206 0.000023126 -0.000014226 -0.000024209 0.000001797 -0.000014772 0.000004265 -0.000004472 0.000003809 0.000008753 0.000002057 -0.000027940 0.000017656 0.000011236 0.000003085 -0.000033385 0.000047233 0.000010596 0.000025601 0.000034321 0.000025396 -0.000007836 -0.000011033 0.000023208 -0.000013473 -0.000124704 -0.000040486 -0.000054535 -0.000015311 0.000001754 0.000015347 0.000014185 -0.000014574 0.000020878 0.000013492 0.000016186 -0.000007070 -0.000002280 -0.000024825 0.000017123 -0.000015648 -0.000006332 -0.000013643 -0.000015417 -0.000006297 0.000009532 -0.000008907 0.000000150 0.000020139 0.000000909 0.000008707 0.000021882 0.000001744 -0.000013377 0.000007397 0.000007615 -0.000002183 -0.000007982 0.000009304 -0.000003644 0.000007400 0.000000018 -0.000001574 -0.000009464 -0.000009211 -0.000005067 -0.000008715 -0.000001283 0.000005641 -0.000010675 -0.000019981 -0.000002039 -0.000002873 0.000000849 0.000005177 -0.000008971 -0.000007713 0.000003047 -0.000001365 -0.000000374 -0.000015051 0.000003931 0.000017032 -0.000006727 0.000006672 -0.000003362 0.000011789 -0.000006631 -0.000008067 0.000001941 0.000002192 -0.000014453 -0.000006766 0.000010453 -0.000001968 0.000025632 -0.000017232 0.000005579 0.000008853 0.000011614 0.000010473 -0.000003916 0.000009463 -0.000007618 -0.000000093 0.000001135 -0.000004867 -0.000016286 0.000003640 -0.000006324 -0.000020151 -0.000001147 -0.000009566 -0.000007459 -0.000007049 0.000003908 0.000007495 -0.000008136 0.000005436 0.000008216 -0.000002413 0.000003453 0.000003813 -0.000004941 0.000004895 0.000010785 0.000009105 318.2628999999998 AuxInfo=1/0/N:18,16,25,23,13,10,17,11,19,8,15,9,26,20,24,21,12,22,3,14,5,4,7,6,2,1/CRV:3.3,4.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,25.2,26.1/rA:55O1N2CCCCCCCCCC3CC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s3;s5;s7;s10s12;s6;s7;s6;s11s14;s7;s15;s12;s14;s1s19s20;s21;s2s21;s23;s2s25;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000196941 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C24H29NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2628999999998 0 1 AuxInfo=1/0/N:18,16,25,23,13,10,17,11,19,8,15,9,26,20,24,21,12,22,3,14,5,4,7,6,2,1/CRV:3.3,4.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,25.2,26.1/rA:55O1N2CCCCCCCCCC3CC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s3;s5;s7;s10s12;s6;s7;s6;s11s14;s7;s15;s12;s14;s1s19s20;s21;s2s21;s23;s2s25;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17690.inp" -scrdir="/scratch/" chk=000196941-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 000196941 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000124 0.000031 0.016534 0.004126 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.441289e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2317.3790169665 318 740 318 94 94 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 55 55 55 1.00e+00 60 F C24H29NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2628999999998 AuxInfo=1/0/N:18,16,25,23,13,10,17,11,19,8,15,9,26,20,24,21,12,22,3,14,5,4,7,6,2,1/CRV:3.3,4.3,7.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,25.2,26.1/rA:55O1N2CCCCCCCCCC3CC3CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s6s8;s3;s5;s7;s10s12;s6;s7;s6;s11s14;s7;s15;s12;s14;s1s19s20;s21;s2s21;s23;s2s25;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5392461 0.0917800 0.0854071 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= 23005 NPrTT= 116073 LenC2= 19529 LenP2D= 60913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.91D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 294 296 296 297 300 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1059.99785847586 -1060.07746004297 -0.079601567111 -1060.31476752872 -0.237307485754 -1056.73761859894 3.577148929782 -1059.97195864484 -3.234340045899 -1060.43383106431 -0.461872419473 -1060.45945717373 -0.025626109413 -1060.46011589022 -0.000658716488 -1060.46109279564 -0.000976905428 -1060.46112288315 -0.000030087509 -1060.46112978669 -0.000006903540 -1060.46143046417 -0.000300677475 -1060.46144379280 -0.000013328634 -1060.46144059826 0.000003194537 -1060.46144430125 -0.000003702990 -1060.46144432439 -0.000000023137 -1060.46144432799 -0.000000003595 -1060.46144432854 -0.000000000555 -1060.46144432861 -0.000000000065 -1060.46144432863 -0.000000000025 -1060.46144433 20 1.054888821097e+03 -7.097194519376e+03 2.664465236985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326380 IEndB= 326380 NGot= 402653184 MDV= 402444887 LenX= 402444887 LenY= 402343322 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= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 402652312 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= 740000000 NMat= 168 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= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 5.46D+02 1.30D+01. AX will form 168 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 1.98D+02 3.47D+00. 165 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 7.71D-01 7.36D-02. 165 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 3.27D-04 1.38D-03. 88 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 4.40D-08 1.37D-05. 8 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 4.40D-12 1.17D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 3.02D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 762 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.131 15.901 247.072 0.013 -9.054 188.863 556.169 38.867 493.442 -18.255 -31.170 375.785 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15826.200S 2017-10-31T00:38:54.000+01:00 -18.73877 -14.00157 -9.97462 -9.93801 -9.93754 -9.93267 -9.93248 -9.93159 -9.92607 -9.92228 -9.92130 -9.91794 -9.91279 -9.91032 -9.90957 -9.90822 -9.90630 -9.90621 -9.90429 -9.90330 -9.90236 -9.90014 -9.89948 -9.89859 -9.89773 -9.89068 -0.93048 -0.86628 -0.80550 -0.78827 -0.74824 -0.73143 -0.72763 -0.70581 -0.69990 -0.68414 -0.66436 -0.65311 -0.63143 -0.61817 -0.60580 -0.57809 -0.57436 -0.56964 -0.55690 -0.53858 -0.51928 -0.49724 -0.49542 -0.48663 -0.46292 -0.45010 -0.44753 -0.43801 -0.43348 -0.42372 -0.41509 -0.41345 -0.40830 -0.40147 -0.39349 -0.38345 -0.37937 -0.37368 -0.36834 -0.36301 -0.35975 -0.35886 -0.35439 -0.35234 -0.35108 -0.34728 -0.34256 -0.33754 -0.33245 -0.32838 -0.32250 -0.31737 -0.31396 -0.30688 -0.30219 -0.29651 -0.29090 -0.28828 -0.28204 -0.27863 -0.26813 -0.26065 -0.25234 -0.24946 -0.22793 -0.20708 -0.20122 -0.18599 -0.08568 -0.07696 -0.06051 -0.00643 0.01728 0.06020 0.06349 0.07224 0.07841 0.08279 0.08454 0.09142 0.09345 0.09681 0.10048 0.10528 0.11158 0.11606 0.11806 0.11928 0.12222 0.12529 0.12862 0.13095 0.13423 0.13872 0.14086 0.14227 0.14579 0.14906 0.15288 0.16093 0.16355 0.16689 0.17251 0.17365 0.17684 0.18261 0.18314 0.18944 0.19320 0.19913 0.20205 0.20414 0.20621 0.21092 0.21382 0.21745 0.22321 0.22626 0.23111 0.23378 0.23513 0.24175 0.24477 0.25117 0.25195 0.26624 0.26946 0.27301 0.28163 0.28564 0.29145 0.29454 0.30084 0.30599 0.30925 0.31385 0.32198 0.32659 0.33041 0.33577 0.34000 0.34215 0.34561 0.34800 0.35262 0.36013 0.36418 0.36596 0.37236 0.37290 0.38041 0.38791 0.39374 0.39673 0.39910 0.40353 0.40953 0.41353 0.42372 0.42599 0.43041 0.43840 0.44015 0.44982 0.45156 0.46056 0.46178 0.47085 0.47833 0.48365 0.49222 0.49543 0.49786 0.50801 0.51625 0.52281 0.52683 0.53125 0.54308 0.54961 0.56208 0.56636 0.57467 0.57688 0.58414 0.58889 0.59914 0.60513 0.61341 0.62520 0.63202 0.63848 0.64586 0.65289 0.66455 0.66765 0.67538 0.68496 0.70487 0.72139 0.74052 0.76890 0.78667 0.80169 0.81469 0.81913 0.83235 0.85887 0.86348 0.87397 0.88017 0.88934 0.89651 0.90148 0.91871 0.93345 0.93794 0.94291 0.95037 0.95460 0.96239 0.98321 0.99294 0.99486 1.00699 1.01154 1.02139 1.03566 1.03792 1.05491 1.08112 1.09926 1.11115 1.11399 1.11891 1.13089 1.13241 1.14176 1.15030 1.16567 1.17185 1.17352 1.18852 1.19594 1.20576 1.22305 1.23841 1.25144 1.25519 1.27411 1.29642 1.30497 1.32223 1.33576 1.35288 1.36261 1.37647 1.39407 1.43421 1.45169 1.47078 1.49593 1.51229 1.63064 1.64060 1.71085 22.34511 22.40905 22.47505 22.52043 22.55613 22.57669 22.59226 22.59540 22.60308 22.62470 22.62935 22.63397 22.65079 22.66291 22.67414 22.68300 22.69259 22.70837 22.71124 22.73723 22.75736 22.76823 22.77902 22.78626 31.53090 41.56869 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.235853 -0.002835 -0.158826 -0.109837 -0.155219 0.237658 0.231151 -0.536028 -0.518956 -0.478238 -0.582210 0.537996 -0.640085 0.368224 -0.492383 -0.823331 -0.413682 -0.809637 -0.563584 -0.585905 0.281681 0.178360 -0.315731 -0.485598 -0.194051 -0.365868 0.234821 0.208381 0.232492 0.213123 0.231741 0.213920 0.211803 0.223007 0.218827 0.224141 0.227862 0.221919 0.236073 0.219133 0.216908 0.235564 0.227149 0.227131 0.237679 0.220101 0.227340 0.235195 0.245895 0.231574 0.255205 0.244744 0.238482 0.228822 0.243754 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 O N C C C C C C C C C C C C C C C C C C C C C C C C -0.235853 -0.002835 0.075994 0.098544 0.077273 0.237658 0.231151 -0.091163 -0.093233 -0.036403 -0.130207 0.537996 -0.182093 0.368224 -0.056341 -0.133487 -0.176003 -0.127001 -0.086114 -0.330700 0.281681 0.178360 -0.070988 -0.247115 0.034771 -0.122114 0.00000 -1.37727128e+00 1.23107818e+00 4.41353984e-01 3.59131257e+02 1.59013417e+01 2.47072435e+02 1.34422691e-02 -9.05352116e+00 1.88862827e+02 -10.8034 -7.7797 -0.0002 0.0004 0.0005 3.8954 23.9847 44.8185 48.5004 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9148 44.7787 48.4318 63.7815 66.0312 111.5555 146.2781 159.0909 171.2416 180.7546 187.2647 200.8909 218.2852 233.7419 242.7052 260.8214 268.7556 276.4847 296.0970 300.8107 317.6545 338.6040 364.0734 378.0372 384.2656 395.2153 415.6909 426.5393 450.7728 457.3329 484.7257 500.1378 527.2202 534.2468 558.4134 576.3085 607.0395 613.8783 637.9823 650.7046 672.0703 690.7983 706.5001 718.2025 741.6573 774.8314 800.9834 806.1015 820.9911 832.7522 837.2150 855.2388 879.9690 890.2368 908.9087 914.3619 921.3215 926.4037 936.7013 946.3492 958.1969 964.9995 968.9763 985.0776 991.4832 997.8258 1003.3905 1009.4206 1025.6757 1029.7472 1038.2187 1044.4619 1072.1396 1075.1170 1103.2043 1107.8700 1115.6650 1117.6565 1125.2766 1130.4749 1137.9693 1163.8352 1169.4073 1180.8407 1186.8076 1197.8770 1200.2072 1206.8325 1229.4714 1233.6292 1244.7349 1256.3196 1261.0915 1276.8529 1278.9863 1284.7806 1298.6755 1300.9333 1309.5625 1317.3937 1320.8859 1324.2581 1331.0625 1335.7775 1336.3889 1343.3867 1347.6886 1352.2506 1357.2967 1369.1532 1390.8780 1392.7551 1400.4102 1442.5925 1457.4204 1459.8474 1461.8139 1464.0456 1465.2646 1469.4621 1472.3103 1481.2664 1484.3610 1487.4300 1490.7162 1539.2193 1580.2045 1584.6458 1603.4566 1622.2326 2915.7271 2923.0216 2951.6118 2952.6364 2964.5384 2973.1749 2975.1386 2975.8849 2979.8275 2984.9225 2987.2525 2991.3561 3030.2490 3032.8771 3033.1265 3039.4602 3043.2059 3048.6520 3062.2962 3076.9262 3077.4265 3080.5579 3083.8859 3117.7201 3129.7948 3139.4300 3144.8140 3146.8641 3164.7114 5.6081 4.4551 4.5453 4.4921 4.3084 3.7213 3.2965 2.6094 2.1952 3.5749 1.5490 3.0815 1.7528 1.9367 2.5866 2.4853 2.5615 2.4943 2.7420 2.4870 2.8397 4.1201 2.6834 2.8426 2.5007 2.9823 3.4129 3.5682 3.4087 3.6985 2.7663 3.4655 2.7801 2.7136 2.6963 3.4861 6.5114 3.8413 3.2488 4.1581 3.4469 4.7317 3.2698 1.9406 2.7380 2.1556 1.9279 1.6128 2.1500 2.0271 1.8561 2.3975 1.7330 1.8612 1.4419 1.8735 1.7321 1.7020 1.4993 1.8734 2.1842 2.2750 2.8320 1.5114 1.7790 2.2177 3.0478 2.0087 1.9929 1.8907 2.4444 2.3822 2.4261 2.5283 1.6511 1.6762 1.8751 2.3248 1.8353 1.8705 1.6551 2.2677 1.5408 1.7839 1.8116 1.9254 1.5153 1.6574 1.4279 1.8115 1.6702 1.6348 1.5136 1.5178 2.0377 1.3505 1.7767 1.9128 4.7346 1.4060 1.5120 1.3763 1.3499 1.3931 1.4875 2.0332 1.4406 1.3976 1.4288 1.4908 1.2068 1.2148 1.9991 1.0783 1.0863 1.0915 1.9980 1.0901 1.0852 1.0915 1.1231 1.0619 1.0616 1.0605 1.0645 5.0143 5.9254 10.0430 7.2103 7.7176 1.0815 1.0800 1.0663 1.0669 1.0682 1.0685 1.0653 1.0670 1.0609 1.0465 1.0360 1.0524 1.0943 1.0979 1.0975 1.0970 1.1004 1.0998 1.0954 1.0988 1.0985 1.0988 1.0987 1.0911 1.0865 1.0926 1.0938 1.0908 1.1004 0.0019 0.0053 0.0063 0.0108 0.0111 0.0273 0.0416 0.0389 0.0379 0.0688 0.0320 0.0733 0.0492 0.0623 0.0898 0.0996 0.1090 0.1123 0.1416 0.1326 0.1688 0.2783 0.2096 0.2393 0.2176 0.2745 0.3475 0.3825 0.4081 0.4558 0.3829 0.5107 0.4553 0.4563 0.4954 0.6822 1.4137 0.8529 0.7791 1.0373 0.9173 1.3304 0.9616 0.5898 0.8874 0.7625 0.7287 0.6175 0.8538 0.8282 0.7665 1.0332 0.7906 0.8691 0.7018 0.9229 0.8663 0.8606 0.7751 0.9885 1.1816 1.2482 1.5666 0.8641 1.0304 1.3010 1.8079 1.2059 1.2352 1.1812 1.5524 1.5311 1.6431 1.7218 1.1840 1.2121 1.3751 1.7110 1.3693 1.4084 1.2628 1.8097 1.2414 1.4655 1.5034 1.6278 1.2860 1.4222 1.2717 1.6243 1.5247 1.5202 1.4183 1.4579 1.9639 1.3134 1.7655 1.9073 4.7839 1.4376 1.5543 1.4221 1.4091 1.4646 1.5652 2.1619 1.5416 1.5058 1.5509 1.6466 1.3755 1.3883 2.3099 1.3222 1.3595 1.3705 2.5155 1.3767 1.3728 1.3887 1.4344 1.3728 1.3781 1.3823 1.3937 6.9994 8.7175 14.8587 10.9225 11.9662 5.4173 5.4367 5.4731 5.4800 5.5310 5.5652 5.5556 5.5673 5.5501 5.4938 5.4469 5.5483 5.9204 5.9501 5.9489 5.9710 6.0040 6.0224 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