Gaussian 09 GINC-KIMIK2070 CBGUSER 000200250 EM64L-G09RevD.01 5-Nov-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 326.24029999999976 0 1 AuxInfo=1/0/N:26,20,16,18,15,23,13,19,10,24,12,21,17,25,7,14,8,6,9,22,11,5,4,1,3,2/CRV:10.3,12.3,13.3,14.3,20.3,24.1,25.1,26.1/rA:57O1O1O1NCCCCCCCCCCCCC3CCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s5;s8;s6;s8s10;s9s12;s7;s5;s11;s15s17;s11;s11;s1s9;s2s4s14;s19;s17;s3s23s24;s21;s6;s7;s8;s9;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s23;s23;s24;s26;s26;s26;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16070.inp" -scrdir="/scratch/" chk=000200250.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 000200250 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 16 16 16 14 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 1 1 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 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 1.0078250 1.0078250 0 0 0 2 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 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 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 R60 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 23 23 23 24 24 26 26 26 21 22 25 22 56 57 6 9 10 16 7 12 27 8 15 28 11 13 29 14 21 30 13 31 32 17 19 20 14 33 34 35 36 22 37 18 38 39 40 41 42 18 24 43 44 23 45 46 47 48 49 26 25 50 51 25 52 53 54 55 1.212 1.2209 1.212 1.3951 1.0086 1.0024 1.562 1.5666 1.5404 1.5369 1.5345 1.5357 1.124 1.5589 1.5385 1.1182 1.5634 1.5432 1.1192 1.558 1.5219 1.1203 1.5388 1.1072 1.1047 1.5302 1.5537 1.5408 1.5524 1.1008 1.1038 1.1074 1.1093 1.5234 1.1198 1.5366 1.1058 1.1081 1.095 1.0956 1.0996 1.5046 1.3413 1.1086 1.1084 1.5262 1.1089 1.11 1.0957 1.0962 1.0966 1.5014 1.5178 1.1084 1.1084 1.4761 1.0903 1.0966 1.1002 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A116 A117 A118 A119 A120 22 22 56 6 6 6 9 9 10 5 5 5 7 7 12 6 6 6 8 8 15 7 7 7 11 11 13 5 5 5 14 14 21 5 5 5 13 13 31 8 8 8 17 17 19 6 6 6 14 14 33 8 8 8 10 10 35 9 9 9 12 12 22 7 7 7 18 18 38 5 5 5 40 40 41 11 11 18 15 15 15 17 17 43 11 11 11 23 23 45 11 11 11 47 47 48 1 1 9 2 2 4 19 19 19 25 25 50 17 17 25 3 3 23 21 21 21 53 53 54 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 12 12 12 13 13 13 13 13 13 14 14 14 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 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 56 57 57 9 10 16 10 16 16 7 12 27 12 27 27 8 15 28 15 28 28 11 13 29 13 29 29 14 21 30 21 30 30 13 31 32 31 32 32 17 19 20 19 20 20 14 33 34 33 34 34 10 35 36 35 36 36 12 22 37 22 37 37 18 38 39 38 39 39 40 41 42 41 42 42 18 24 24 17 43 44 43 44 44 23 45 46 45 46 46 47 48 49 48 49 49 9 26 26 4 14 14 25 50 51 50 51 51 25 52 52 23 24 24 53 54 55 54 55 55 119.7544 123.6402 116.5882 101.7048 107.3491 113.6869 116.7362 107.3798 109.9389 111.1841 103.6784 107.7581 118.9293 107.8204 106.9358 107.3193 111.3932 109.5458 111.2785 108.7865 108.4764 110.9877 110.9269 107.88 112.1677 106.8639 107.7824 104.7435 112.5948 109.5464 111.0098 109.6092 109.2403 109.9926 110.7421 110.7819 109.4881 109.6408 106.1182 106.0585 111.2614 111.811 111.3554 109.1517 107.2396 103.4328 112.0539 111.289 111.3566 111.9264 106.8826 112.9973 109.9578 109.2252 109.4244 109.2211 105.7563 107.569 110.8715 108.8384 110.6319 109.0188 109.8499 111.4776 109.958 110.2051 109.608 109.5098 105.9292 111.446 111.8066 111.9076 107.6337 106.475 107.2835 115.0008 123.7432 121.126 108.745 110.6966 109.8881 110.6287 111.596 105.2688 114.0987 109.7396 109.2222 109.5375 108.4892 105.3812 111.4095 111.3723 111.9153 107.4317 106.9557 107.5061 122.4774 121.7173 115.7968 119.1504 125.0596 115.79 110.1091 111.3384 110.728 108.9376 110.1038 105.5204 122.9781 122.5621 114.4384 122.0513 123.3589 114.547 112.9297 110.7664 111.2736 106.9724 107.9056 106.6938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D193 D194 D195 D196 D197 D198 D199 D200 D201 56 56 57 57 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 9 9 9 10 10 10 5 5 5 12 12 12 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 15 15 15 28 28 28 6 6 6 8 8 8 28 28 28 7 7 7 13 13 13 29 29 29 7 7 7 11 11 11 29 29 29 5 5 5 21 21 21 30 30 30 5 5 14 14 30 30 5 5 5 31 31 31 32 32 32 8 8 19 19 20 20 8 8 8 17 17 17 20 20 20 8 8 8 17 17 17 19 19 19 6 6 6 33 33 33 34 34 34 9 9 12 12 37 37 7 7 7 38 38 38 39 39 39 11 11 11 24 24 24 11 11 18 18 11 11 11 45 45 45 46 46 46 1 1 1 9 9 9 19 19 50 50 51 51 17 17 52 52 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 22 22 22 22 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 25 2 14 2 14 7 12 27 7 12 27 7 12 27 14 21 30 14 21 30 14 21 30 13 31 32 13 31 32 13 31 32 40 41 42 40 41 42 40 41 42 8 15 28 8 15 28 8 15 28 14 33 34 14 33 34 14 33 34 11 13 29 11 13 29 11 13 29 18 38 39 18 38 39 18 38 39 17 19 20 17 19 20 17 19 20 10 35 36 10 35 36 10 35 36 12 22 37 12 22 37 12 22 37 1 26 1 26 1 26 8 35 36 8 35 36 8 35 36 18 24 18 24 18 24 23 45 46 23 45 46 23 45 46 47 48 49 47 48 49 47 48 49 9 22 37 9 22 37 9 22 37 2 4 2 4 2 4 17 43 44 17 43 44 17 43 44 15 43 44 15 43 44 25 52 25 52 25 50 51 25 50 51 25 50 51 53 54 55 53 54 55 3 24 3 24 3 24 3 23 3 23 0.6125 -179.411 179.0496 -0.9739 172.5559 43.6347 -69.4908 -64.3471 166.7316 53.6062 57.4687 -71.4526 175.422 -31.4505 89.2846 -148.9461 -147.8959 -27.1608 94.6086 88.2021 -151.0628 -29.2935 58.3268 -62.8307 179.702 171.6147 50.4572 -67.01 -65.8018 173.0406 55.5734 -170.8263 -50.3143 70.0706 77.4927 -161.9953 -41.6103 -50.4597 70.0523 -169.5627 62.6014 -175.364 -55.3467 -177.1357 -55.1011 64.9162 -55.3142 66.7204 -173.2624 -38.3807 -158.429 81.9575 -162.3985 77.5531 -42.0604 75.3377 -44.7107 -164.3242 178.4128 -56.1813 61.6539 56.3067 -178.2874 -60.4522 -63.1466 62.2592 -179.9056 -174.3193 63.9083 -52.5009 -54.6041 -176.3766 67.2143 65.0337 -56.7387 -173.1479 -56.4616 -177.7013 62.4142 178.8308 57.5911 -62.2935 60.9194 -60.3203 179.7951 54.4105 -68.1698 176.1979 179.1517 56.5714 -59.0609 -63.4841 173.9357 58.3034 8.5277 -112.5556 126.5097 -113.2519 125.6648 4.7301 125.9803 4.897 -116.0377 -85.7305 95.3192 31.3414 -147.6089 152.3267 -26.6236 -55.6001 67.2771 -177.3898 66.306 -170.8168 -55.4837 -177.6552 -54.7779 60.5551 60.6461 -115.2403 -178.1747 5.9389 -59.9681 124.1455 81.922 -41.4264 -156.4854 -36.1672 -159.5156 85.4254 -155.5181 81.1335 -33.9255 71.1318 -168.936 -48.5635 -171.8426 -51.9104 68.4622 -51.0861 68.846 -170.7814 18.3338 139.5674 -99.5315 138.8574 -99.909 20.9922 -101.5692 19.6644 140.5656 13.0212 -166.9537 -106.2374 73.7877 133.3563 -46.6187 54.6385 -67.0917 177.0566 176.6135 54.8832 -60.9685 -67.5814 170.6884 54.8367 -60.1993 61.5723 178.4219 115.805 -122.4234 -5.5738 3.997 -177.7823 -171.6475 6.5733 56.0022 -64.9333 178.0023 179.4599 58.5244 -58.54 -65.9943 173.0703 56.0058 137.1382 -102.9023 15.6082 -43.9028 76.0566 -165.4328 137.0884 -45.2163 -100.5477 77.1476 14.7192 -167.5856 -165.7935 16.5452 15.8536 -161.8076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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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 57 57 57 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= 23871 NPrTT= 119955 LenC2= 20835 LenP2D= 65029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.63D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00082 0.00229 0.00267 0.00286 0.00349 0.00476 0.00515 0.00542 0.00568 0.00597 0.00861 0.01141 0.01345 0.01499 0.01627 0.01671 0.01891 0.01996 0.02229 0.02337 0.02745 0.02829 0.02882 0.03172 0.03399 0.03592 0.03667 0.03863 0.03922 0.04196 0.04306 0.04396 0.04494 0.04595 0.04663 0.04723 0.04743 0.04785 0.04879 0.04909 0.05045 0.05130 0.05159 0.05199 0.05259 0.05369 0.05468 0.05547 0.05576 0.05628 0.05724 0.05826 0.05911 0.06048 0.06157 0.06321 0.06660 0.06919 0.07280 0.07294 0.07413 0.07494 0.07976 0.08047 0.08228 0.08309 0.08398 0.08556 0.08658 0.08973 0.09169 0.10156 0.10994 0.11206 0.11500 0.12273 0.13337 0.13721 0.14607 0.14853 0.15388 0.15600 0.15957 0.15961 0.16000 0.16004 0.16008 0.16023 0.16054 0.16064 0.16079 0.16217 0.16288 0.16749 0.18308 0.18727 0.19248 0.19815 0.20711 0.21516 0.22841 0.23813 0.23940 0.24866 0.24920 0.25138 0.25210 0.26106 0.26203 0.26554 0.26595 0.27106 0.27679 0.27792 0.28152 0.28342 0.28516 0.28525 0.28803 0.28915 0.29525 0.29833 0.30291 0.30507 0.30625 0.31175 0.31271 0.31585 0.31664 0.31794 0.31966 0.32459 0.32616 0.32691 0.32730 0.32760 0.32790 0.32799 0.32848 0.32905 0.32962 0.33072 0.33178 0.33315 0.33410 0.33590 0.33674 0.33700 0.33892 0.33949 0.34062 0.34148 0.34153 0.34282 0.34309 0.34734 0.35198 0.45983 0.46346 0.47470 0.54619 0.80221 0.96514 0.98893 RFO step: Lambda=-1.78828146D-08. 1 2 3 0.00091896 0.00000109 0.00000000 0.00000085 0.00000002 0.00000002 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 R60 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 A116 A117 A118 A119 A120 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 D193 D194 D195 D196 D197 D198 D199 D200 D201 2.38927 2.40031 2.39869 2.61686 1.92786 1.92445 2.95332 3.01845 2.92860 2.93780 2.91940 2.91339 2.10501 2.96298 2.92609 2.09683 3.00177 2.93656 2.10538 2.97070 2.89564 2.08899 2.93616 2.09662 2.09475 2.90312 2.94847 2.94795 2.96687 2.08614 2.09022 2.09163 2.09002 2.89288 2.09158 2.94631 2.09117 2.09669 2.09136 2.08536 2.08511 2.85935 2.59448 2.09206 2.08779 2.91363 2.08814 2.09532 2.08859 2.08889 2.08398 2.87576 2.88944 2.09697 2.08651 2.79184 2.07500 2.08772 2.09356 2.08082 2.07311 2.12703 2.08301 1.76391 1.88161 1.98513 2.05044 1.85789 1.92347 1.97880 1.80804 1.85404 2.08287 1.86412 1.86158 1.88706 1.94816 1.89494 1.95468 1.89899 1.87874 1.95467 1.93651 1.85081 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0.00012 0.00026 0.00032 0.00020 0.00010 0.00008 0.00002 0.00000 0.00013 0.00017 0.00013 0.00016 0.00021 0.00016 0.00017 0.00021 0.00016 0.00325 0.00325 0.00286 0.00308 0.00308 0.00268 -0.00031 -0.00024 -0.00037 -0.00029 -0.00027 -0.00019 0.00022 0.00014 0.00024 0.00017 2.38927 2.40033 2.39872 2.61684 1.92784 1.92444 2.95333 3.01837 2.92859 2.93787 2.91937 2.91343 2.10502 2.96292 2.92612 2.09684 3.00187 2.93652 2.10540 2.97046 2.89567 2.08902 2.93620 2.09662 2.09473 2.90304 2.94847 2.94795 2.96707 2.08612 2.09020 2.09163 2.09001 2.89288 2.09160 2.94620 2.09117 2.09669 2.09137 2.08534 2.08510 2.85939 2.59449 2.09207 2.08779 2.91367 2.08812 2.09532 2.08858 2.08889 2.08397 2.87579 2.88943 2.09696 2.08649 2.79181 2.07499 2.08766 2.09360 2.08081 2.07315 2.12696 2.08304 1.76390 1.88160 1.98515 2.05048 1.85788 1.92344 1.97887 1.80808 1.85402 2.08285 1.86411 1.86153 1.88709 1.94813 1.89495 1.95468 1.89899 1.87873 1.95463 1.93652 1.85087 1.98910 1.85498 1.86816 1.83255 1.96774 1.88939 1.94791 1.92910 1.89609 1.93857 1.91872 1.93868 1.89368 1.90007 1.87234 1.84477 1.97383 1.94384 1.91820 1.92499 1.85915 1.78414 1.97667 1.94034 1.94149 1.93514 1.88579 1.96633 1.91843 1.91808 1.91309 1.88615 1.85838 1.86370 1.96293 1.87631 1.94806 1.87907 1.92973 1.95935 1.91799 1.90847 1.90869 1.89677 1.87031 1.90920 1.96741 1.94751 1.87455 1.86484 1.89613 2.01706 2.14891 2.10894 1.88011 1.90319 1.92101 1.94730 1.93450 1.87781 1.99829 1.92031 1.87724 1.92543 1.88428 1.85150 1.92016 1.92344 1.98074 1.87556 1.87986 1.88049 2.12752 2.11542 2.04018 2.12077 2.14451 2.01752 1.93120 1.93473 1.94839 1.88112 1.89993 1.86596 2.16191 2.09971 2.01872 2.13484 2.13045 2.01599 1.94163 1.90383 1.93007 1.86159 1.92213 1.90290 0.01825 -3.09449 -3.11401 0.05644 3.06865 0.78533 -1.17261 -1.05331 2.94655 0.98861 1.08503 -1.19829 3.12696 -0.49487 1.62943 -2.55570 -2.53577 -0.41147 1.68658 1.58281 -2.57608 -0.47802 0.97821 -1.11787 3.09573 2.95431 0.85824 -1.21135 -1.19763 2.98948 0.91989 -3.04866 -0.96443 1.17483 1.30782 -2.89114 -0.75187 -0.93351 1.15072 -2.99321 1.04089 -3.08481 -1.01666 -3.10489 -0.94741 1.12074 -0.99512 1.16237 -3.05267 -0.76437 -2.85478 1.30128 -2.98403 1.20875 -0.91837 1.18809 -0.90232 -3.02944 3.07993 -0.95889 1.06374 0.92640 -3.11242 -1.08978 -1.14830 1.09607 3.11870 -3.03406 1.12084 -0.92752 -0.91531 -3.04360 1.19122 1.17132 -0.95697 -3.00533 -0.95095 -3.05029 1.13984 3.11592 1.01657 -1.07649 1.06273 -1.03661 -3.12967 0.95583 -1.18324 3.06015 -3.10167 1.04245 -0.99734 -1.05608 3.08804 1.04824 0.04092 -2.10161 2.05334 -2.09628 2.04438 -0.08386 2.07467 -0.06785 -2.19609 -1.53375 1.61964 0.52389 -2.60590 2.65523 -0.47456 -0.97265 1.16942 -3.09519 1.13824 -3.00289 -0.98431 -3.11265 -0.97059 1.04799 1.07381 -1.93069 -3.07401 0.20467 -1.02933 2.24936 1.30918 -0.87078 -2.88010 -0.74773 -2.92770 1.34617 -2.83309 1.27013 -0.73918 1.26535 -2.95279 -0.84213 -2.97524 -0.91019 1.20047 -0.89429 1.17076 -3.00177 0.43764 2.58943 -1.57293 2.55250 -1.57890 0.54194 -1.63171 0.52008 2.64091 0.73658 -2.43430 -1.35775 1.75455 2.83421 -0.33667 0.94906 -1.16702 3.06008 3.08264 0.96656 -1.08953 -1.16421 3.00289 0.94681 -1.08007 1.00823 3.10057 1.92783 -2.26705 -0.17472 0.11071 -3.11547 -2.88681 0.17020 0.97911 -1.10694 3.09801 -3.12681 1.07033 -1.00791 -1.11087 3.08627 1.00803 2.33299 -1.90139 0.19119 -0.82032 1.22848 -2.96211 2.56745 -0.63933 -1.59770 1.47870 0.42019 -2.78659 -3.08796 0.11864 0.13464 -2.94194 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.007694 0.000919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.118971e-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 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 23 23 23 24 24 26 26 26 21 22 25 22 56 57 6 9 10 16 7 12 27 8 15 28 11 13 29 14 21 30 13 31 32 17 19 20 14 33 34 35 36 22 37 18 38 39 40 41 42 18 24 43 44 23 45 46 47 48 49 26 25 50 51 25 52 53 54 55 1.2643 1.2702 1.2693 1.3848 1.0202 1.0184 1.5628 1.5973 1.5497 1.5546 1.5449 1.5417 1.1139 1.5679 1.5484 1.1096 1.5885 1.554 1.1141 1.572 1.5323 1.1054 1.5537 1.1095 1.1085 1.5363 1.5603 1.56 1.57 1.1039 1.1061 1.1068 1.106 1.5308 1.1068 1.5591 1.1066 1.1095 1.1067 1.1035 1.1034 1.5131 1.3729 1.1071 1.1048 1.5418 1.105 1.1088 1.1052 1.1054 1.1028 1.5218 1.529 1.1097 1.1041 1.4774 1.098 1.1048 1.1079 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A116 A117 A118 A119 A120 22 22 56 6 6 6 9 9 10 5 5 5 7 7 12 6 6 6 8 8 15 7 7 7 11 11 13 5 5 5 14 14 21 5 5 5 13 13 31 8 8 8 17 17 19 6 6 6 14 14 33 8 8 8 10 10 35 9 9 9 12 12 22 7 7 7 18 18 38 5 5 5 40 40 41 11 11 18 15 15 15 17 17 43 11 11 11 23 23 45 11 11 11 47 47 48 1 1 9 2 2 4 19 19 19 25 25 50 17 17 25 3 3 23 21 21 21 53 53 54 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 12 12 12 13 13 13 13 13 13 14 14 14 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 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 56 57 57 9 10 16 10 16 16 7 12 27 12 27 27 8 15 28 15 28 28 11 13 29 13 29 29 14 21 30 21 30 30 13 31 32 31 32 32 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110.0241 107.5571 110.3174 107.9637 106.0827 110.0165 110.2051 113.4879 107.4617 107.7072 107.7454 121.8964 121.207 116.8932 121.5103 122.871 115.5969 110.6539 110.8529 111.6355 107.7798 108.8553 106.9081 123.8697 120.307 115.6603 122.3175 122.0646 115.508 111.236 109.0981 110.5837 106.6585 110.1192 109.0385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D192 D193 D194 D195 D196 D197 D198 D199 D200 56 56 57 57 9 9 9 10 10 10 16 16 16 6 6 6 10 10 10 16 16 16 6 6 6 9 9 9 16 16 16 6 6 6 9 9 9 10 10 10 5 5 5 12 12 12 27 27 27 5 5 5 7 7 7 27 27 27 6 6 6 15 15 15 28 28 28 6 6 6 8 8 8 28 28 28 7 7 7 13 13 13 29 29 29 7 7 7 11 11 11 29 29 29 5 5 5 21 21 21 30 30 30 5 5 14 14 30 30 5 5 5 31 31 31 32 32 32 8 8 19 19 20 20 8 8 8 17 17 17 20 20 20 8 8 8 17 17 17 19 19 19 6 6 6 33 33 33 34 34 34 9 9 12 12 37 37 7 7 7 38 38 38 39 39 39 11 11 11 24 24 24 11 11 18 18 11 11 11 45 45 45 46 46 46 1 1 1 9 9 9 19 19 50 50 51 51 17 17 52 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 22 22 22 22 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 21 21 21 21 21 21 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 24 24 24 24 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 25 25 25 25 25 25 25 25 25 2 14 2 14 7 12 27 7 12 27 7 12 27 14 21 30 14 21 30 14 21 30 13 31 32 13 31 32 13 31 32 40 41 42 40 41 42 40 41 42 8 15 28 8 15 28 8 15 28 14 33 34 14 33 34 14 33 34 11 13 29 11 13 29 11 13 29 18 38 39 18 38 39 18 38 39 17 19 20 17 19 20 17 19 20 10 35 36 10 35 36 10 35 36 12 22 37 12 22 37 12 22 37 1 26 1 26 1 26 8 35 36 8 35 36 8 35 36 18 24 18 24 18 24 23 45 46 23 45 46 23 45 46 47 48 49 47 48 49 47 48 49 9 22 37 9 22 37 9 22 37 2 4 2 4 2 4 17 43 44 17 43 44 17 43 44 15 43 44 15 43 44 25 52 25 52 25 50 51 25 50 51 25 50 51 53 54 55 53 54 55 3 24 3 24 3 24 3 23 3 1.0543 -177.2972 -178.4361 3.2124 175.8173 44.9952 -67.1894 -60.3565 168.8214 56.6368 62.1639 -68.6581 179.1573 -28.3425 93.3658 -146.4207 -145.277 -23.5688 96.6448 90.6995 -147.5923 -27.3787 56.0477 -64.0494 177.3729 169.2696 49.1725 -69.4052 -68.6193 171.2837 52.7059 -174.679 -55.262 67.3073 74.9284 -165.6546 -43.0853 -53.4885 65.9285 -171.5022 59.6461 -176.7392 -58.2415 -177.8952 -54.2805 64.2172 -57.0084 66.6063 -174.8959 -43.808 -163.5805 74.5501 -170.979 69.2486 -52.6209 68.0612 -51.7113 -173.5807 176.4627 -54.944 60.9417 53.0739 -178.3328 -62.4471 -65.7987 62.7945 178.6802 -173.8378 64.2213 -53.1447 -52.444 -174.385 68.249 67.1118 -54.8291 -172.1951 -54.4808 -174.7632 65.311 178.5324 58.25 -61.6758 60.8927 -59.3897 -179.3155 54.7619 -67.8001 175.3317 -177.7132 59.7248 -57.1435 -60.5071 176.9309 60.0627 2.326 -120.4318 117.6338 -120.1232 117.119 -4.8154 118.8479 -3.91 -125.8443 -87.8521 92.8141 30.0371 -149.2967 152.1601 -27.1737 -55.7235 67.0073 -177.3358 65.222 -172.0473 -56.3903 -178.3357 -55.6049 60.0521 61.5305 -110.6105 -176.1217 11.7373 -58.9723 128.8867 75.0066 -49.8945 -165.0175 -42.8452 -167.7464 77.1306 -162.3242 72.7746 -42.3484 72.508 -169.1735 -48.2398 -170.4599 -52.1413 68.7923 -51.2334 67.0852 -171.9812 25.0932 148.3756 -90.1016 146.264 -90.4536 31.0691 -93.4759 29.8065 151.3292 42.3472 -139.3262 -77.6447 100.682 162.5255 -19.1479 54.386 -66.8564 175.3384 176.6314 55.3889 -62.4163 -66.6957 172.0618 54.2566 -61.8938 57.7532 177.6422 110.4418 -129.9111 -10.0221 6.3375 -178.5075 -165.4032 9.7518 56.0916 -63.4328 177.4956 -179.1621 61.3134 -57.7582 -63.6574 176.8181 57.7465 133.4839 -109.1282 10.7909 -47.1774 70.2105 -169.8704 147.122 -36.6174 -91.5203 84.7403 24.0906 -159.6488 -176.9395 6.7895 7.7005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:26,20,16,18,15,23,13,19,10,24,12,21,17,25,7,14,8,6,9,22,11,5,4,1,3,2/CRV:10.3,12.3,13.3,14.3,20.3,24.1,25.1,26.1/rA:57O1O1O1NCCCCCCCCCCCCC3CCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s5;s8;s6;s8s10;s9s12;s7;s5;s11;s15s17;s11;s11;s1s9;s2s4s14;s19;s17;s3s23s24;s21;s6;s7;s8;s9;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s23;s23;s24;s26;s26;s26;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4150286 0.1141192 0.1056749 -9.98717 -9.96992 -9.92356 -9.92292 -9.91791 -9.91584 -9.90930 -9.90574 -9.90389 -9.90386 -9.90250 -9.90214 -9.90142 -9.89819 -9.89682 -9.89659 -9.89525 -9.89366 -9.89289 -9.88974 -9.87872 -0.98372 -0.97728 -0.96308 -0.82991 -0.80769 -0.78897 -0.73999 -0.73202 -0.70856 -0.69633 -0.68388 -0.66973 -0.65945 -0.63534 -0.62173 -0.60808 -0.58151 -0.57556 -0.55737 -0.53380 -0.52647 -0.51403 -0.49791 -0.49419 -0.48969 -0.46335 -0.45496 -0.44965 -0.44041 -0.43293 -0.42410 -0.41648 -0.41247 -0.40945 -0.40186 -0.39782 -0.39052 -0.38848 -0.38308 -0.37496 -0.36759 -0.36385 -0.36104 -0.35736 -0.35244 -0.35149 -0.35019 -0.34584 -0.34170 -0.34014 -0.33472 -0.32497 -0.31912 -0.31850 -0.31541 -0.30747 -0.30443 -0.30127 -0.29930 -0.28786 -0.28590 -0.28151 -0.27817 -0.27259 -0.26042 -0.24859 -0.23516 -0.22704 -0.21323 -0.20101 -0.18427 -0.07246 -0.05837 -0.02186 0.02338 0.05301 0.05812 0.06446 0.07180 0.07367 0.08139 0.08918 0.09252 0.09875 0.10437 0.10596 0.10784 0.11148 0.11543 0.11899 0.12138 0.12837 0.12964 0.13252 0.13473 0.13833 0.13993 0.14301 0.14805 0.15045 0.15422 0.15879 0.16180 0.16586 0.17306 0.17449 0.17517 0.18177 0.18540 0.18938 0.19136 0.19338 0.19887 0.20348 0.20465 0.20953 0.21451 0.21885 0.22202 0.22936 0.23234 0.23343 0.24208 0.24393 0.25365 0.26213 0.26599 0.26791 0.27208 0.27562 0.27803 0.28468 0.28782 0.29318 0.30053 0.31125 0.31371 0.31974 0.32484 0.32996 0.33695 0.33795 0.34295 0.35126 0.35265 0.35718 0.36518 0.36964 0.37458 0.38499 0.38677 0.39000 0.39599 0.39864 0.40754 0.41215 0.42110 0.42917 0.43385 0.43755 0.44082 0.45517 0.45572 0.46197 0.46591 0.47614 0.47875 0.48084 0.48649 0.49165 0.50533 0.50664 0.51037 0.52066 0.52470 0.53117 0.54094 0.54761 0.55295 0.55643 0.56193 0.57465 0.57823 0.58259 0.58464 0.59498 0.60592 0.61320 0.61669 0.62404 0.63439 0.64294 0.64890 0.66635 0.67687 0.68481 0.71195 0.72078 0.73337 0.75085 0.77238 0.78098 0.79651 0.81559 0.82170 0.83461 0.84081 0.84763 0.85612 0.87167 0.87877 0.89057 0.89573 0.90495 0.91138 0.91785 0.92887 0.93641 0.95477 0.96469 0.97803 0.98449 0.98973 1.00652 1.00740 1.02165 1.02769 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0.00005 0.00003 0.00022 0.00009 0.00018 0.00003 0.00001 0.00003 -0.00007 -0.00068 -0.01157 -0.00023 0.01526 -0.00095 -0.00094 0.00209 0.00228 -0.00476 -0.00134 -0.00183 0.00087 0.00053 0.00114 0.00086 -0.00242 -0.01209 0.00946 -0.01149 0.03562 -0.06958 -0.00377 -0.00852 0.04362 -0.09467 -0.00800 -0.02666 0.02631 -0.00693 0.01143 -0.00221 0.00756 -0.01148 -0.00590 -0.00851 0.00611 0.01328 -0.00817 -0.01880 -0.03426 -0.00569 -0.06055 -0.00334 -0.02003 0.03381 -0.02095 -0.01502 -0.00122 -0.00718 -0.01909 -0.00047 -0.03260 0.00290 0.02156 -0.02409 -0.02596 0.00583 -0.02209 -0.00799 -0.01095 0.01349 0.00574 -0.00569 0.00302 -0.00945 0.00459 -0.00930 0.01327 0.08402 0.04529 -0.00017 -0.00027 0.03709 -0.05552 0.01111 -1.11984 -0.09278 -0.07310 -0.28123 0.02802 -0.31923 -0.22669 0.21847 -0.23231 0.25689 0.29239 0.16168 0.97243 -0.48920 -0.76277 0.12160 0.15559 0.05380 0.11448 -0.20317 0.53200 -0.35113 0.03034 -0.09689 0.25320 -0.27814 -0.05949 -0.02610 0.28654 -0.24687 -0.16841 -0.14058 0.04358 0.06015 0.22241 0.21222 -0.41750 -0.22246 -0.08669 -0.38948 -0.21537 0.28541 -0.10049 -0.00364 -0.01031 -0.28087 0.13662 -0.40495 -0.40585 -0.17852 0.21868 -0.00919 -0.42206 0.04587 -0.18937 -0.05244 0.08069 0.30864 -0.03371 0.23738 -0.01171 -0.18361 -0.45940 -0.04608 0.17711 0.17853 -0.04089 -0.11329 -0.21591 -0.01353 -0.24635 0.04347 0.21615 -0.02295 -0.01832 -0.18293 -0.06032 0.17912 0.02255 -0.38914 -0.17226 -0.01543 0.21413 -0.07869 0.13018 -0.13684 -0.05787 0.11671 0.23653 -0.13146 -0.20315 0.33482 0.06125 -0.14649 -0.05514 -0.24720 -0.07706 0.42492 -0.04260 0.13086 0.16440 0.09317 0.19732 0.41664 0.08299 -0.00519 -0.24439 0.03616 -0.24451 -0.20208 0.07651 -0.00994 0.05365 -0.07744 -0.00170 0.03870 -0.05747 -0.16443 -0.00625 0.00217 -0.00578 0.23756 0.19746 0.06866 0.02543 0.33016 -1.09642 0.73104 -1.31589 0.17083 -0.96299 0.88516 0.06040 -0.27524 0.27628 0.44158 0.03332 -0.39407 -0.14271 0.01922 -0.66311 -0.28957 1.42493 0.20253 -0.28905 0.39839 -0.09409 -0.12201 0.07917 0.13014 -0.02775 0.10375 0.33159 0.24643 -0.11287 -0.11706 -0.12881 0.00373 -0.12980 -0.19764 0.00266 0.10575 -0.04233 -0.12260 -0.01465 0.13343 -0.12431 -0.10881 -0.10807 -0.00278 -0.03927 0.02753 -0.13394 0.12059 -0.01039 0.00641 0.15654 -0.25048 -0.01345 -0.13918 0.01444 -0.02769 -0.02638 -0.16878 -0.20072 -0.33020 -0.00419 -0.26210 0.25290 0.11098 -0.10582 -0.12340 -0.04336 -0.10999 -0.07205 -0.00382 0.00949 0.04495 0.00682 -0.00026 -0.00178 -0.00094 0.00224 0.00382 0.00006 0.00123 -0.00313 0.02186 0.00374 0.00563 -0.00540 0.00766 0.00875 0.01676 0.00012 0.00090 -0.00285 -0.02180 0.00628 -0.00686 -0.00013 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 N 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 56 H 1S 2S 57 H 1S 2S 1 -4.0225 2.1970 1.4243 4.7996 -196.8394 -141.9638 -162.6825 -1.8255 20.8165 -13.4694 -29.6775 25.1981 4.4794 -1.8255 20.8165 -13.4694 -286.3587 5.3801 -10.4356 -42.3518 55.8161 11.6511 10.2017 18.2233 -15.3792 31.1725 -12283.2138 -2183.8429 -1380.9591 55.3466 817.3757 -38.8314 -13.5235 -60.1677 -33.4626 -1755.3367 -2082.1656 -609.4944 -244.2309 23.2759 -11.7218 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:26,20,16,18,15,23,13,19,10,24,12,21,17,25,7,14,8,6,9,22,11,5,4,1,3,2/CRV:10.3,12.3,13.3,14.3,20.3,24.1,25.1,26.1/rA:57O1O1O1NCCCCCCCCCCCCC3CCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s5;s8;s6;s8s10;s9s12;s7;s5;s11;s15s17;s11;s11;s1s9;s2s4s14;s19;s17;s3s23s24;s21;s6;s7;s8;s9;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s23;s23;s24;s26;s26;s26;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3924486 0.1120585 0.1056836 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= 300 302 304 305 305 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23871 NPrTT= 119955 LenC2= 20748 LenP2D= 64580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.08D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 303 304 304 306 307 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1135.25100971056 -1135.46387619787 -0.212866487308 -1135.68115515023 -0.217278952362 -1134.21757686909 1.463578281143 -1135.70653266407 -1.488955794978 -1135.86483170776 -0.158299043689 -1135.86619691740 -0.001365209640 -1135.86643114966 -0.000234232265 -1135.86648976277 -0.000058613104 -1135.86650105067 -0.000011287900 -1135.86669806722 -0.000197016557 -1135.86671134526 -0.000013278034 -1135.86670606255 0.000005282703 -1135.86671197089 -0.000005908338 -1135.86671216938 -0.000000198493 -1135.86671217015 -0.000000000763 -1135.86671217033 -0.000000000183 -1135.86671217033 0.000000000005 -1135.86671217033 -0.000000000002 -1135.86671217 19 1.131290328630e+03 -7.719225866227e+03 2.915139339830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 402653184 MDV= 402440251 LenX= 402440251 LenY= 402336126 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. -1.58256117e+00 8.64368985e-01 5.60358271e-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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 7 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 1 1 0.021539292 0.004983001 -0.074353305 -0.023615594 -0.016600825 0.062551381 0.074345321 -0.007807994 -0.035006489 0.005299702 -0.004756788 0.000770714 0.001737052 -0.005889985 -0.005168109 -0.001441461 -0.001758152 0.001171989 -0.000959602 -0.001499145 -0.005623772 -0.001802454 -0.000047460 0.001388240 -0.011593137 0.001763817 0.004222469 -0.001327436 -0.003970446 0.001162021 0.007561794 -0.003415980 -0.001784744 0.007140658 0.004577407 -0.003355321 0.002713984 -0.007056543 0.003587718 -0.006701623 -0.002829547 -0.006601296 -0.006045637 0.004398557 -0.000148207 -0.000372219 0.009506665 0.001251968 -0.015878302 0.007410949 0.012376150 0.006407225 0.011484873 -0.001815377 -0.000537621 -0.003113407 0.007796176 -0.004157060 0.004197463 0.003816240 -0.018833875 -0.001582756 0.064358130 0.007261784 0.021375150 -0.056396593 -0.000038412 -0.012468490 -0.000424604 0.020386746 -0.007089700 -0.011818840 -0.062153847 0.003580023 0.027521893 -0.001561673 -0.017824242 0.001211052 -0.001468916 0.002613658 0.006722470 0.000218209 -0.001738619 -0.007633264 -0.001898964 0.002563257 0.002676929 0.006277351 0.000289968 -0.006266885 0.000923675 0.000924221 -0.001981575 -0.000193762 -0.001179788 0.002819205 0.000285927 0.001582757 -0.002132095 -0.000613129 0.000636099 0.002441871 0.000004974 -0.000040050 -0.000750345 -0.004406979 0.000744675 -0.000500064 0.001895680 0.002323724 0.007523170 -0.000654927 0.001178288 0.000710023 0.000918245 -0.002126315 0.000026748 -0.002112585 -0.006002542 0.003051077 0.003063366 0.001063757 0.004197874 -0.002009220 0.001240266 -0.000539560 -0.003064124 -0.001006728 0.000238398 0.001200004 -0.003069601 -0.000076127 0.002985548 0.002999978 0.000015515 -0.000330229 0.001486579 -0.001520511 -0.000514794 -0.005025856 0.003728643 0.005610850 0.001537362 0.000236475 -0.001729512 0.003633172 0.002116678 -0.001658942 0.002132401 -0.000499358 0.001062422 0.003363483 -0.000917444 0.000241850 0.005566003 -0.002007570 0.001145313 0.002091006 0.005399290 -0.004651887 0.003383155 0.001469852 0.001332362 -0.000256588 -0.003126539 -0.007401553 0.003173513 0.007788858 0.008170144 0.000352315 -0.013901226 0.074353305 0.014126577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1135.88802420697 -1135.88803641539 -0.000012208422 -1135.88803639458 0.000000020807 -1135.88803644838 -0.000000053803 -1135.88803648015 -0.000000031768 -1135.88803648234 -0.000000002184 -1135.88803648239 -0.000000000057 -1135.88803648251 -0.000000000112 -1135.88803648 8 1.130087780185e+03 -7.661148745972e+03 2.886859666020e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 402653184 MDV= 402440251 LenX= 402440251 LenY= 402336126 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -18.761549 -18.737398 -18.736902 -14.030154 -10.009105 -9.995119 -9.972985 -9.930023 -9.929199 -9.924279 -9.919182 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15.958304 15.959005 15.956269 15.955436 15.957917 15.956811 15.955949 15.957089 15.954349 15.955992 15.956345 15.956712 15.956556 15.956521 15.952996 15.955425 15.955683 15.955152 2.620009 2.483733 2.622406 2.143469 1.297496 1.364117 1.419369 1.352507 1.440910 1.510809 1.474915 1.468596 1.487797 1.444030 1.376406 1.511395 1.516391 1.396244 1.350759 1.485836 1.575795 1.394141 1.251065 1.477727 1.294112 1.311522 1.191372 1.279346 1.155665 1.089328 1.133025 1.108601 1.128498 1.205290 1.194901 1.238748 1.262454 1.157882 1.420548 1.274460 1.447757 1.454226 1.357895 1.273599 1.440007 1.246920 1.495976 1.530031 1.268102 1.371925 1.245990 1.510834 1.349396 1.305112 1.554705 1.371605 1.367665 1.426756 1.436296 1.390243 1.428811 1.321270 1.385618 1.300776 1.496406 1.476983 2.011374 1.499694 2.244730 2.360661 2.325447 1.834724 2.047861 2.148327 1.649306 1.271886 1.082973 1.162559 1.186026 1.158145 1.233668 1.136711 1.097877 1.086000 1.233489 1.122424 1.182869 1.141324 1.218576 1.239761 1.120772 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27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 N 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|56 H 1S|2S|57 H 1S|2S 1.13244 0.85921 0.97294 0.83907 0.98166 1.33532 1.09159 0.33628 0.42746 0.20158 1.13242 0.85927 0.96850 0.83531 1.15080 1.20179 1.06619 0.36869 0.41654 0.22990 1.13244 0.85922 0.97401 0.83686 1.06817 1.33118 1.00636 0.22335 0.43001 0.32355 1.15912 0.83125 0.82584 0.72890 1.07106 1.05541 1.02284 0.35709 0.33037 0.24664 1.17437 0.81385 0.72261 0.51883 0.83885 0.86812 0.86592 -0.14659 -0.01146 -0.09914 1.17432 0.81387 0.71578 0.63060 0.87177 0.86633 0.88296 0.05493 0.08199 0.08361 1.17428 0.81389 0.71662 0.60695 0.87026 0.86717 0.89166 0.05638 0.04545 0.05639 1.17434 0.81392 0.71796 0.60480 0.85061 0.86712 0.89276 -0.01224 0.06684 0.16898 1.17428 0.81386 0.71552 0.71065 0.89446 0.85492 0.89540 0.12111 0.06126 0.10194 1.17426 0.81405 0.71794 0.68013 0.86902 0.88543 0.91757 0.11488 0.14269 0.23998 1.17431 0.81375 0.71716 0.59341 0.87117 0.86499 0.85830 0.00921 -0.08959 -0.09219 1.17427 0.81408 0.72021 0.67084 0.84456 0.89819 0.92832 0.09020 0.16366 0.30889 1.17424 0.81407 0.71646 0.67511 0.87490 0.90019 0.89755 0.11750 0.18376 0.17156 1.17427 0.81398 0.71951 0.62924 0.86507 0.85853 0.91830 0.06463 0.06371 0.12722 1.17427 0.81413 0.72151 0.65419 0.86546 0.90734 0.89579 0.08330 0.21885 0.17610 1.17418 0.81417 0.72134 0.73181 0.93495 0.92333 0.87795 0.23842 0.25953 0.17151 1.17447 0.81372 0.75984 0.38047 0.85810 0.86887 0.82574 -0.04771 -0.16275 -0.03126 1.17421 0.81411 0.71708 0.71695 0.88093 0.88898 0.92446 0.15904 0.14082 0.23663 1.17426 0.81412 0.71774 0.68166 0.89971 0.88928 0.88157 0.17286 0.16341 0.13520 1.17420 0.81418 0.72222 0.73233 0.93018 0.91927 0.87788 0.26829 0.23547 0.17042 1.17460 0.81371 0.79601 0.34168 0.67658 0.93558 0.86281 0.15321 0.07345 0.02635 1.17455 0.81395 0.79248 0.24712 0.83738 0.80890 0.83868 0.15174 0.10176 0.05463 1.17422 0.81412 0.72287 0.65511 0.91741 0.89626 0.88265 0.21891 0.16874 0.12148 1.17433 0.81390 0.74535 0.60681 0.88110 0.89846 0.86815 0.15617 0.23469 0.23081 1.17456 0.81383 0.79431 0.32103 0.84569 0.92700 0.72596 0.05390 0.06237 0.12030 1.17417 0.81421 0.72804 0.71205 0.92315 0.89628 0.93549 0.21426 0.17810 0.23549 0.51016 0.22326 0.51525 0.26534 0.51325 0.24296 0.50396 0.21096 0.51589 0.26060 0.51708 0.27701 0.51842 0.26093 0.51584 0.24297 0.51707 0.25024 0.51632 0.28085 0.50487 0.21570 0.51718 0.25661 0.51376 0.25664 0.51483 0.25818 0.51907 0.26372 0.51282 0.21458 0.51268 0.26026 0.51330 0.25782 0.51586 0.26821 0.51346 0.25892 0.51566 0.25110 0.51380 0.24772 0.51783 0.25940 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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 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 N 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|56 H 1S|2S|57 H 1S|2S 1.13254 0.85914 0.97602 0.86372 0.97503 1.33229 1.05952 0.34939 0.44306 0.22659 1.13251 0.85921 0.97170 0.85369 1.21047 1.11832 1.05124 0.42059 0.41092 0.24056 1.13255 0.85914 0.97681 0.86580 1.00869 1.33272 1.01946 0.28125 0.44827 0.30887 1.15915 0.83125 0.82756 0.73125 1.04232 1.11691 0.97698 0.31057 0.43929 0.18051 1.17442 0.81385 0.72217 0.54204 0.82726 0.86521 0.85796 -0.13933 -0.01526 -0.08549 1.17433 0.81388 0.71698 0.62375 0.86694 0.86396 0.88885 0.03656 0.08082 0.07953 1.17430 0.81390 0.71640 0.61610 0.86358 0.86367 0.89367 0.05128 0.04328 0.09408 1.17437 0.81393 0.71760 0.62281 0.83953 0.86347 0.89411 -0.01776 0.06138 0.14169 1.17433 0.81387 0.71739 0.71090 0.89041 0.84756 0.88772 0.13779 0.06788 0.07058 1.17428 0.81407 0.71765 0.69091 0.86256 0.88205 0.91603 0.11170 0.14685 0.22511 1.17436 0.81378 0.71623 0.60988 0.85974 0.86083 0.85257 0.01128 -0.07696 -0.07555 1.17429 0.81409 0.72012 0.68717 0.83761 0.89285 0.92842 0.09721 0.15301 0.30593 1.17426 0.81409 0.71711 0.67769 0.86697 0.89948 0.89682 0.11627 0.18639 0.17900 1.17430 0.81398 0.72096 0.62867 0.85784 0.84945 0.92453 0.05098 0.07070 0.11883 1.17430 0.81414 0.72147 0.66025 0.85339 0.90487 0.89581 0.08410 0.20933 0.17841 1.17421 0.81420 0.72040 0.73928 0.92906 0.92280 0.86695 0.24693 0.25142 0.16725 1.17453 0.81374 0.76062 0.41868 0.81886 0.87268 0.83297 -0.00656 -0.14957 -0.04729 1.17424 0.81412 0.71817 0.71772 0.87009 0.88544 0.92809 0.15082 0.13454 0.23954 1.17428 0.81414 0.71826 0.68096 0.89988 0.88675 0.87637 0.17112 0.15811 0.13041 1.17424 0.81421 0.72140 0.73758 0.92489 0.91655 0.86678 0.26228 0.23353 0.16527 1.17471 0.81373 0.79587 0.38031 0.66073 0.92222 0.84104 0.16207 0.06881 0.02476 1.17461 0.81397 0.79178 0.26942 0.85214 0.76546 0.84030 0.14857 0.14933 0.01467 1.17424 0.81414 0.72277 0.65867 0.91930 0.89613 0.87114 0.22368 0.16876 0.10482 1.17438 0.81394 0.74564 0.61470 0.85362 0.89998 0.86970 0.17837 0.20568 0.20434 1.17465 0.81388 0.79296 0.35130 0.77640 0.92035 0.75998 0.08870 0.05124 0.09474 1.17420 0.81424 0.72719 0.71910 0.91636 0.88796 0.93300 0.20589 0.17134 0.23655 0.51420 0.22948 0.51780 0.26169 0.51503 0.26255 0.51188 0.22102 0.51429 0.26472 0.51524 0.28565 0.51667 0.25882 0.51342 0.24293 0.51641 0.25459 0.51653 0.27514 0.51160 0.22204 0.51603 0.25802 0.51290 0.26255 0.51100 0.27470 0.51473 0.27101 0.50840 0.21007 0.51287 0.26197 0.51383 0.25940 0.51595 0.27285 0.51289 0.26892 0.51165 0.26148 0.51025 0.25793 0.51446 0.26133 0.50821 0.25863 0.50883 0.24934 0.51108 0.23570 0.50670 0.24558 0.50203 0.25477 0.50595 0.24195 0.48815 0.18090 0.49270 0.18658 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 56 57 O O O N 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 H H -0.217292 -0.269209 -0.233550 -0.615786 0.437169 -0.145602 -0.130264 -0.111134 -0.318416 -0.541219 0.253842 -0.610701 -0.528090 -0.210234 -0.496067 -0.832497 0.511335 -0.632757 -0.510275 -0.816718 0.155756 0.179765 -0.553654 -0.560336 0.175796 -0.785822 0.256312 0.220508 0.222421 0.267097 0.220993 0.199108 0.224508 0.243652 0.228992 0.208330 0.266357 0.225943 0.224543 0.214305 0.214254 0.281529 0.225156 0.226771 0.211200 0.218185 0.226868 0.231819 0.224205 0.233167 0.241834 0.253220 0.247726 0.243194 0.252096 0.330952 0.320718 0.00000 -1.74606045e+00 5.30157728e-01 7.59868775e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4380 1.3475 1.9314 5.0242 -186.6974 -147.2592 -164.6195 4.9765 30.7051 -16.3354 -20.5054 18.9329 1.5725 4.9765 30.7051 -16.3354 -290.9635 -18.7975 5.5427 -16.0542 40.6483 15.2821 -26.6914 22.9314 -10.2702 34.5597 -11528.3649 -2234.5576 -1577.0917 171.1337 1137.9660 117.9279 -19.8796 27.8853 -73.3252 -1899.2182 -2165.0015 -644.6851 -373.4867 38.9375 11.7339 0 -1135.8880365 8.044E-9 1.361E-5 -15.245251,14.0761175,1.1691335,3.6999022,22.8284545,-12.144978 C01 [X(C22H31N1O3)] -1.7460605 0.5301577 0.7598688 @ -0.000009051 0.000002477 0.000011401 -0.000004435 -0.000006632 0.000022467 0.000009490 -0.000004751 0.000003683 -0.000003274 0.000017115 0.000007086 -0.000001715 -0.000017126 -0.000019511 0.000007221 0.000000354 0.000012130 0.000004338 -0.000015367 0.000007071 -0.000028987 -0.000002009 0.000000206 0.000016850 0.000042256 -0.000023065 -0.000014410 0.000001147 0.000000478 0.000028049 0.000012265 -0.000013642 0.000028767 0.000053947 -0.000015001 0.000022179 0.000006433 -0.000000883 -0.000059671 -0.000062956 0.000040884 0.000029444 0.000012550 0.000003860 -0.000002502 0.000006678 0.000020650 -0.000002958 -0.000019258 0.000019245 -0.000029975 -0.000005634 -0.000010786 -0.000017373 0.000001277 0.000017995 -0.000008474 -0.000007283 0.000006969 -0.000001233 -0.000004004 -0.000015506 0.000031317 0.000024621 -0.000040997 0.000011393 -0.000020812 -0.000022356 0.000012840 -0.000003914 -0.000006788 -0.000016073 0.000009417 0.000003282 0.000008037 -0.000003999 0.000001686 0.000001057 0.000000074 -0.000003580 0.000000721 0.000002919 0.000003517 0.000004245 -0.000003888 -0.000002489 -0.000005135 0.000002387 -0.000000637 -0.000000567 0.000000904 0.000000949 0.000000230 0.000001278 -0.000003493 -0.000004099 -0.000002596 0.000003260 -0.000002875 -0.000009539 -0.000002559 -0.000004832 -0.000004520 -0.000001248 -0.000002229 0.000000378 0.000000749 0.000016603 0.000004039 -0.000006836 -0.000000588 -0.000003290 0.000001528 -0.000001897 0.000000146 0.000001375 -0.000001936 0.000001091 -0.000002436 -0.000007984 -0.000002764 -0.000004206 0.000001043 -0.000001773 -0.000000232 0.000006936 0.000000756 0.000000482 0.000004972 0.000000547 0.000004066 0.000001474 -0.000001405 0.000001170 0.000001476 -0.000002121 0.000000372 -0.000001038 -0.000000609 -0.000000771 -0.000002090 -0.000002713 0.000002636 0.000002852 -0.000003930 0.000000717 -0.000002758 0.000003104 0.000005529 -0.000006485 0.000000171 0.000001975 -0.000001003 -0.000002240 0.000007456 -0.000009142 0.000002993 -0.000005335 -0.000002055 0.000002697 -0.000007750 -0.000002833 0.000004921 -0.000001575 0.000006107 -0.000001915 -0.000004679 0.000002035 -0.000001895 0.000001488 326.24029999999976 AuxInfo=1/0/N:26,20,16,18,15,23,13,19,10,24,12,21,17,25,7,14,8,6,9,22,11,5,4,1,3,2/CRV:10.3,12.3,13.3,14.3,20.3,24.1,25.1,26.1/rA:57O1O1O1NCCCCCCCCCCCCC3CCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s5;s8;s6;s8s10;s9s12;s7;s5;s11;s15s17;s11;s11;s1s9;s2s4s14;s19;s17;s3s23s24;s21;s6;s7;s8;s9;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s23;s23;s24;s26;s26;s26;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000200250 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H31NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:26,20,16,18,15,23,13,19,10,24,12,21,17,25,7,14,8,6,9,22,11,5,4,1,3,2/CRV:10.3,12.3,13.3,14.3,20.3,24.1,25.1,26.1/rA:57O1O1O1NCCCCCCCCCCCCC3CCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s5;s8;s6;s8s10;s9s12;s7;s5;s11;s15s17;s11;s11;s1s9;s2s4s14;s19;s17;s3s23s24;s21;s6;s7;s8;s9;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s23;s23;s24;s26;s26;s26;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17303.inp" -scrdir="/scratch/" chk=000200250-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 000200250 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 16 16 16 14 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 1 1 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 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 1.0078250 1.0078250 0 0 0 2 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 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 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| 0.000324 0.000077 0.144234 0.022798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.115124e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2508.3132848065 322 748 322 97 97 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 57 57 57 1.00e+00 60 F C22H31NO3 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 0 0 326.24029999999976 AuxInfo=1/0/N:26,20,16,18,15,23,13,19,10,24,12,21,17,25,7,14,8,6,9,22,11,5,4,1,3,2/CRV:10.3,12.3,13.3,14.3,20.3,24.1,25.1,26.1/rA:57O1O1O1NCCCCCCCCCCCCC3CCCC3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s5;s8;s6;s8s10;s9s12;s7;s5;s11;s15s17;s11;s11;s1s9;s2s4s14;s19;s17;s3s23s24;s21;s6;s7;s8;s9;s10;s10;s12;s12;s13;s13;s14;s15;s15;s16;s16;s16;s18;s18;s19;s19;s20;s20;s20;s23;s23;s24;s26;s26;s26;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3924487 0.1120585 0.1056836 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= 23871 NPrTT= 119955 LenC2= 20748 LenP2D= 64580. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 7.08D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 301 303 306 307 307 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1135.28182739392 -1135.47582633901 -0.193998945093 -1135.61508091394 -0.139254574930 -1134.63473692261 0.980343991336 -1135.80725730918 -1.172520386575 -1135.87971022429 -0.072452915107 -1135.88719098472 -0.007480760431 -1135.88792469593 -0.000733711213 -1135.88797420587 -0.000049509943 -1135.88799275706 -0.000018551186 -1135.88793982745 0.000052929608 -1135.88794976095 -0.000009933501 -1135.88794257014 0.000007190808 -1135.88795104441 -0.000008474268 -1135.88795140600 -0.000000361592 -1135.88795140896 -0.000000002954 -1135.88795140906 -0.000000000101 -1135.88795140925 -0.000000000192 -1135.88795140928 -0.000000000025 -1135.88795141 19 1.130088110461e+03 -7.661149128924e+03 2.886859782247e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334120 IEndB= 334120 NGot= 402653184 MDV= 402439711 LenX= 402439711 LenY= 402335586 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652288 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= 760000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 3.54D+02 1.16D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.10D+02 2.45D+00. 171 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 2.12D-01 4.24D-02. 171 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.56D-04 8.82D-04. 89 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 8.52D-09 7.20D-06. 5 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 8.58D-13 1.10D-07. 2 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 1.85D-15 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.77D-14 Solved reduced A of dimension 780 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.840 -11.854 221.744 15.475 3.352 218.051 442.790 -36.385 372.694 68.544 -12.852 458.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16935.400S Sun Nov 5 14:05:31 2017 -18.76155 -18.73740 -18.73690 -14.03015 -10.00910 -9.99512 -9.97299 -9.93003 -9.92920 -9.92427 -9.91918 -9.91504 -9.91306 -9.90877 -9.90776 -9.90493 -9.90460 -9.90416 -9.90310 -9.90162 -9.90146 -9.90065 -9.90060 -9.89836 -9.89460 -9.88134 -0.95615 -0.94889 -0.92863 -0.83368 -0.80209 -0.78430 -0.73656 -0.72823 -0.70511 -0.69493 -0.68285 -0.66838 -0.65729 -0.63482 -0.61835 -0.60689 -0.58433 -0.57537 -0.55648 -0.53287 -0.52811 -0.51487 -0.49795 -0.49763 -0.49023 -0.46402 -0.45396 -0.44733 -0.43695 -0.42995 -0.41920 -0.41441 -0.41156 -0.40824 -0.40003 -0.39316 -0.38907 -0.38563 -0.38426 -0.37298 -0.36485 -0.36133 -0.35866 -0.35448 -0.34988 -0.34801 -0.34763 -0.34339 -0.34008 -0.33784 -0.33151 -0.32148 -0.31947 -0.31795 -0.31423 -0.30595 -0.30314 -0.30161 -0.29884 -0.28864 -0.28530 -0.28076 -0.27878 -0.27210 -0.26265 -0.25135 -0.23601 -0.22364 -0.21082 -0.20293 -0.18417 -0.08285 -0.07263 -0.03124 0.01775 0.04499 0.05939 0.06240 0.06905 0.07193 0.08150 0.08538 0.09203 0.09716 0.10081 0.10488 0.10761 0.10927 0.11181 0.11655 0.11900 0.12380 0.12564 0.12765 0.13231 0.13594 0.13714 0.14083 0.14614 0.14796 0.14998 0.15257 0.15510 0.16149 0.16709 0.17018 0.17102 0.18042 0.18224 0.18468 0.18785 0.18952 0.19442 0.19704 0.20006 0.20677 0.20866 0.21371 0.21558 0.22208 0.22684 0.22945 0.23416 0.23788 0.24556 0.25144 0.25373 0.26008 0.26099 0.26697 0.27351 0.27942 0.28053 0.29059 0.29307 0.30048 0.30283 0.31198 0.31482 0.32657 0.32899 0.33120 0.33989 0.34420 0.34652 0.35468 0.35605 0.36004 0.36754 0.36840 0.37352 0.38528 0.38889 0.39287 0.39743 0.40470 0.41151 0.42051 0.42521 0.42774 0.42867 0.44198 0.44592 0.45199 0.45521 0.46063 0.46968 0.47456 0.47998 0.48268 0.48743 0.49677 0.50147 0.50413 0.50819 0.51695 0.52275 0.53351 0.53529 0.53930 0.54112 0.55977 0.56454 0.56758 0.57460 0.58057 0.58620 0.60160 0.60593 0.61995 0.63046 0.63684 0.64866 0.66472 0.67672 0.67857 0.72146 0.73523 0.74546 0.74928 0.77768 0.78364 0.78859 0.80466 0.81009 0.82357 0.82838 0.83877 0.85264 0.86025 0.86600 0.87588 0.88318 0.90071 0.90519 0.90910 0.91486 0.92956 0.94809 0.95160 0.97091 0.97681 0.98433 0.99401 1.00318 1.01263 1.02414 1.02709 1.04816 1.05711 1.05927 1.06473 1.08223 1.09357 1.10132 1.11223 1.12049 1.13145 1.13865 1.14097 1.15590 1.15971 1.16842 1.17828 1.18910 1.19427 1.21183 1.23211 1.23917 1.24274 1.25928 1.27717 1.29062 1.30664 1.31245 1.32526 1.34667 1.35340 1.38719 1.39412 1.41081 1.44492 1.48820 1.50540 1.58626 1.61369 1.66437 1.70279 1.71843 1.73095 22.37361 22.43646 22.46471 22.51306 22.55328 22.60006 22.60420 22.61608 22.62336 22.62504 22.63744 22.65580 22.66644 22.67338 22.68667 22.69432 22.70703 22.72321 22.74761 22.75631 22.76485 22.77452 31.44976 41.55085 41.56004 41.56985 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 56 57 O O O N 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 H H -0.217286 -0.269223 -0.233537 -0.615800 0.437070 -0.144981 -0.130459 -0.111247 -0.318405 -0.541064 0.253834 -0.610683 -0.528079 -0.210362 -0.496059 -0.832578 0.511513 -0.632859 -0.510345 -0.816719 0.155717 0.179826 -0.553595 -0.560352 0.175803 -0.785812 0.256196 0.220557 0.222417 0.267077 0.220964 0.199093 0.224477 0.243593 0.228970 0.208327 0.266341 0.225950 0.224518 0.214322 0.214278 0.281539 0.225141 0.226771 0.211214 0.218172 0.226848 0.231801 0.224197 0.233158 0.241837 0.253234 0.247742 0.243196 0.252095 0.330945 0.320710 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 O O N C C C C C C C C C C C C C C C C C C C C C C -0.217286 -0.269223 -0.233537 0.035854 0.437070 0.111215 0.090098 0.111170 -0.051327 -0.121006 0.253834 -0.142614 -0.090781 0.055978 -0.045590 -0.122439 0.511513 -0.180947 -0.080959 -0.133872 0.155717 0.179826 -0.078600 -0.307117 0.175803 -0.042779 0.00000 1.75102584e+00 -4.52616225e-01 7.97650113e-01 2.92840295e+02 -1.18536631e+01 2.21743984e+02 1.54748597e+01 3.35179629e+00 2.18051421e+02 -9.5958 -7.4002 -5.9623 -2.1858 0.0003 0.0005 0.0007 28.3992 32.3631 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.4164 28.3977 32.1953 56.9321 66.7369 74.1732 100.5692 112.9108 119.0157 126.5344 154.0078 169.2303 183.4692 192.5302 202.9197 218.4352 243.3638 247.3269 266.6190 273.6507 295.0874 298.2402 313.8947 319.4051 344.1161 360.7838 365.8203 380.0475 396.9161 410.9866 430.4293 447.0780 463.3594 489.4724 497.7699 522.5629 525.3183 534.2934 554.8560 576.6161 578.0667 597.5050 604.3648 607.7233 642.1590 648.7028 680.0516 720.1961 725.5623 755.9377 780.7275 804.3334 825.6954 840.4089 855.7487 868.8975 878.5437 889.0198 912.3844 920.3257 926.3332 935.1951 950.1177 958.5337 969.1180 977.6915 990.1801 998.6877 1013.7750 1018.1306 1026.5825 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