Gaussian 09 GINC-KIMIK2123 CBGUSER 000065882 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.24759999999975 0 1 AuxInfo=1/0/N:20,21,18,19,26,24,25,15,16,10,22,23,12,13,11,8,7,9,17,5,6,14,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,11.3,12.3,19.3,22.3,25.1/rA:60OO1NNCCCCCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s3;s7;s8;s4s10;s4;s4;s1s2s3;s12;s13;s6;s15;s16s18;s9;s9;s17;s17;s22;s23;s24s25;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14707.inp" -scrdir="/scratch/" chk=000065882.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000065882 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 16 16 14 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 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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 R61 R62 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 6 14 14 5 8 14 11 12 13 6 7 27 17 28 9 29 30 10 31 32 20 21 33 11 34 35 36 37 15 38 39 16 40 41 18 42 43 19 44 45 22 23 19 46 47 48 49 50 51 52 53 54 55 24 56 25 57 26 58 26 59 60 1.4481 1.3749 1.2234 1.4422 1.4496 1.3814 1.4643 1.4637 1.4669 1.5315 1.5214 1.098 1.5133 1.0962 1.536 1.0881 1.0994 1.5275 1.0935 1.0968 1.5293 1.5305 1.0975 1.5314 1.099 1.0957 1.0977 1.0976 1.5313 1.0983 1.0969 1.5317 1.0984 1.0948 1.5257 1.0982 1.0976 1.525 1.0972 1.0978 1.3975 1.3973 1.5267 1.0974 1.0972 1.0961 1.0972 1.0868 1.0852 1.1085 1.0959 1.0944 1.0953 1.3949 1.0871 1.3949 1.0838 1.3947 1.086 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 8 11 11 12 3 3 3 6 6 7 1 1 1 5 5 17 5 5 5 9 9 29 3 3 3 10 10 31 7 7 7 20 20 21 8 8 8 11 11 34 4 4 4 10 10 36 4 4 4 15 15 38 4 4 4 16 16 40 1 1 2 12 12 12 18 18 42 13 13 13 19 19 44 6 6 22 15 15 15 19 19 46 16 16 16 18 18 48 9 9 9 50 50 51 9 9 9 53 53 54 17 17 24 17 17 25 22 22 26 23 23 26 24 24 25 1 3 3 3 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 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 8 14 14 12 13 13 6 7 27 7 27 27 5 17 28 17 28 28 9 29 30 29 30 30 10 31 32 31 32 32 20 21 33 21 33 33 11 34 35 34 35 35 10 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 2 3 3 18 42 43 42 43 43 19 44 45 44 45 45 22 23 23 19 46 47 46 47 47 18 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 24 56 56 25 57 57 26 58 58 26 59 59 25 60 60 109.2805 122.9605 110.6976 124.9677 111.3518 109.8446 114.3032 102.0215 115.5376 104.2211 116.7226 107.9044 109.4304 104.0332 109.7832 104.8995 117.6188 109.0953 110.5058 113.3486 116.7901 106.9575 110.9587 106.2408 101.1619 112.5417 108.8058 107.6047 112.1556 108.5819 106.897 112.5006 109.6127 108.1827 109.7521 108.8917 107.7737 114.3992 107.9806 110.7654 107.3122 111.4486 104.3097 111.9405 111.0446 109.7646 109.5391 107.4405 106.9223 110.5998 110.0653 112.4123 105.7909 111.8338 105.8114 117.2909 110.8685 108.7202 107.2035 105.332 106.8377 123.1425 109.1058 127.7507 115.8993 109.388 108.3169 109.115 107.8564 105.7808 114.7541 109.7395 107.638 109.888 108.5605 105.8528 120.1662 120.1841 119.6497 115.2545 109.0824 108.1317 109.4051 108.5243 106.0403 112.0616 111.2253 108.0908 111.0229 107.5299 106.6437 116.531 113.1134 102.4485 124.5297 96.0102 96.1133 110.1972 112.4659 111.222 107.1338 107.2788 108.3216 120.1741 120.7034 119.1179 120.1688 122.5118 116.5603 120.0017 119.9975 120.0003 120.0035 120.0348 119.9225 120.0022 119.9973 119.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 6 6 8 8 8 14 14 14 5 5 5 14 14 14 5 5 8 8 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 3 3 3 7 7 7 27 27 27 3 3 3 6 6 6 27 27 27 1 1 5 5 28 28 5 5 5 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 7 7 7 21 21 21 33 33 33 7 7 7 20 20 20 33 33 33 8 8 8 34 34 34 35 35 35 4 4 4 38 38 38 39 39 39 4 4 4 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 6 6 23 23 6 6 22 22 15 15 15 46 46 46 47 47 47 17 17 56 56 17 17 57 57 22 22 58 58 23 23 59 59 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 6 6 6 14 14 5 5 5 5 5 5 8 8 8 8 8 8 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 5 17 28 2 3 6 7 27 6 7 27 10 31 32 10 31 32 1 2 1 2 10 36 37 10 36 37 15 38 39 15 38 39 16 40 41 16 40 41 1 17 28 1 17 28 1 17 28 9 29 30 9 29 30 9 29 30 22 23 22 23 22 23 20 21 33 20 21 33 20 21 33 11 34 35 11 34 35 11 34 35 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 4 36 37 4 36 37 4 36 37 18 42 43 18 42 43 18 42 43 19 44 45 19 44 45 19 44 45 19 46 47 19 46 47 19 46 47 18 48 49 18 48 49 18 48 49 24 56 24 56 25 57 25 57 16 48 49 16 48 49 16 48 49 26 58 26 58 26 59 26 59 25 60 25 60 24 60 24 60 -18.182 108.5249 -132.7289 -173.2105 7.1347 174.2935 46.6115 -73.4825 -18.5011 -146.183 93.7229 75.355 -49.5832 -165.0626 -90.0018 145.06 29.5806 8.0462 -171.5883 174.9407 -4.6938 -172.981 64.2455 -53.7661 59.3658 -63.4077 178.5807 143.4327 26.8945 -90.7784 -91.3649 152.0969 34.424 168.6997 45.1356 -72.0261 42.706 -80.8581 161.9802 21.5256 -100.1099 133.0559 148.4445 26.809 -100.0252 -87.9105 150.454 23.6199 176.7134 45.8387 -66.537 56.7816 -74.0931 173.5313 -66.0771 163.0482 50.6726 91.4002 -88.6242 -149.978 29.9976 -23.8304 156.1452 -57.7362 64.6707 -178.0629 75.9774 -161.6156 -44.3493 -174.9059 -52.499 64.7674 178.5676 59.1775 -54.461 -58.3487 -177.7389 68.6226 59.5541 -59.836 -173.4745 81.7854 -72.6278 -174.9141 -40.5429 165.0439 62.7577 -158.2976 47.2891 -54.9971 171.8042 -68.7364 52.9648 -64.1668 55.2926 176.9938 54.2817 173.7412 -64.5577 60.568 -175.8077 -60.0076 -179.6672 -56.043 59.7572 -66.0507 57.5735 173.3737 73.7211 -50.1129 -164.9599 -167.1223 69.0437 -45.8033 -52.3921 -176.2262 68.9269 38.6296 -85.6646 159.5875 164.0351 39.7409 -75.007 -82.43 153.2758 38.5279 -53.4797 70.018 -175.0882 70.4961 -166.0062 -51.1123 -175.0447 -51.547 63.3469 -85.0222 39.9133 156.6643 39.1934 164.129 -79.12 154.5276 -80.5368 36.2142 179.9942 -0.7926 0.0184 179.2316 -179.9829 10.3451 -0.0071 -169.6792 68.9392 -56.1081 -172.4153 -54.3878 -179.4351 64.2577 -169.6646 65.2881 -51.0191 -0.0174 179.722 -179.243 0.4963 -0.0052 -177.7285 170.2638 -7.4595 0.005 179.4517 -179.7343 -0.2876 0.0063 -179.4405 177.7321 -1.7146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 360 360 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 21413 LenP2D= 65188. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 8.59D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 360 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00134 0.00359 0.00387 0.00393 0.00431 0.00495 0.00570 0.00662 0.00692 0.00798 0.00880 0.00980 0.01165 0.01352 0.01525 0.01593 0.01682 0.02108 0.02138 0.02146 0.02157 0.02157 0.02158 0.02163 0.02177 0.02307 0.02671 0.03364 0.03468 0.03574 0.03643 0.03821 0.03885 0.04005 0.04334 0.04364 0.04460 0.04561 0.04658 0.04678 0.04730 0.04812 0.04835 0.04879 0.04932 0.05081 0.05127 0.05361 0.05449 0.05512 0.05563 0.05586 0.05607 0.05811 0.05873 0.06135 0.06255 0.07209 0.07359 0.07693 0.08061 0.08376 0.08744 0.08777 0.08801 0.08811 0.08829 0.08894 0.09403 0.09447 0.09715 0.09823 0.12048 0.12396 0.12576 0.12609 0.12855 0.12938 0.12974 0.13570 0.14860 0.15631 0.15861 0.15947 0.15997 0.15999 0.16000 0.16006 0.16015 0.16044 0.16087 0.16224 0.16342 0.17722 0.18279 0.18865 0.19405 0.20801 0.21099 0.21405 0.21716 0.22000 0.22016 0.22174 0.23093 0.23492 0.23941 0.24427 0.25090 0.26773 0.28200 0.28333 0.28582 0.28755 0.28918 0.29405 0.29487 0.29608 0.29727 0.30152 0.30514 0.31177 0.31583 0.33065 0.33238 0.33768 0.33818 0.33859 0.33878 0.33885 0.33916 0.33928 0.33938 0.33960 0.33975 0.33983 0.33985 0.33998 0.34027 0.34042 0.34062 0.34115 0.34151 0.34196 0.34228 0.34254 0.34360 0.34394 0.34647 0.34694 0.35116 0.35154 0.35249 0.35273 0.35282 0.35358 0.35492 0.35517 0.35609 0.36208 0.36970 0.38109 0.40479 0.42131 0.42304 0.44420 0.45984 0.46256 0.46423 0.46665 0.47643 0.62656 0.93215 RFO step: Lambda=-1.64217375D-07. 1 2 3 0.00207077 0.00000174 0.00000000 0.00000112 0.00000064 0.00000064 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 R61 R62 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 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 2.84796 2.68906 2.35906 2.81625 2.78212 2.63092 2.80280 2.80871 2.79766 2.98071 2.92301 2.10320 2.87180 2.08218 2.94555 2.08796 2.09241 2.92240 2.08495 2.08912 2.92425 2.92656 2.09803 2.92544 2.09208 2.09253 2.11602 2.09152 2.92768 2.09091 2.10838 2.92527 2.12152 2.09352 2.92237 2.09356 2.09824 2.93049 2.09400 2.09387 2.67616 2.68291 2.92978 2.09887 2.09533 2.09526 2.09433 2.09238 2.08735 2.08944 2.08963 2.09209 2.09085 2.67076 2.07391 2.66563 2.07005 2.66992 2.07050 2.67509 2.07052 2.07060 1.89474 2.17635 1.95017 2.08316 2.02711 1.95952 2.02090 1.75408 1.99436 1.89328 2.04252 1.87261 1.89715 1.80132 1.90373 1.84323 2.06344 1.92464 1.91230 2.01159 1.91065 1.89152 1.91465 1.87034 1.85851 1.99025 1.92267 1.85964 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0.00004 0.00012 0.00008 0.00010 0.00014 0.00007 0.00011 -0.00006 -0.00014 -0.00003 -0.00011 -0.00023 -0.00023 -0.00027 -0.00024 -0.00024 -0.00028 -0.00021 -0.00021 -0.00025 -0.00005 -0.00001 -0.00009 -0.00005 -0.00003 -0.00004 0.00005 0.00004 -0.00001 0.00002 -0.00005 -0.00002 0.00005 0.00002 0.00006 0.00003 2.84780 2.68885 2.35906 2.81612 2.78217 2.63102 2.80277 2.80867 2.79775 2.98073 2.92295 2.10322 2.87181 2.08218 2.94546 2.08794 2.09243 2.92237 2.08493 2.08911 2.92439 2.92661 2.09803 2.92555 2.09204 2.09252 2.11602 2.09153 2.92769 2.09092 2.10838 2.92520 2.12153 2.09356 2.92236 2.09355 2.09823 2.93049 2.09399 2.09388 2.67611 2.68297 2.92973 2.09888 2.09533 2.09525 2.09433 2.09240 2.08735 2.08937 2.08964 2.09208 2.09086 2.67079 2.07391 2.66561 2.07006 2.66990 2.07050 2.67511 2.07052 2.07060 1.89489 2.17628 1.95006 2.08319 2.02689 1.95955 2.02093 1.75416 1.99433 1.89328 2.04258 1.87257 1.89708 1.80131 1.90385 1.84323 2.06341 1.92460 1.91226 2.01154 1.91070 1.89140 1.91462 1.87048 1.85854 1.99026 1.92254 1.85977 1.90494 1.90444 1.87831 1.97647 1.95918 1.84288 1.93761 1.87076 1.86882 1.93897 1.90907 1.92463 1.89699 1.92307 1.86954 1.97369 1.94991 1.88931 1.89838 1.88542 1.86278 1.95550 1.88656 1.95651 1.88682 1.92104 1.85283 2.00319 1.93966 1.87742 1.89051 1.89465 1.85201 2.14549 1.89836 2.23934 2.01322 1.86737 1.90074 1.91316 1.89509 1.86916 2.01197 1.91947 1.86716 1.88982 1.92095 1.84766 2.08519 2.12285 2.07463 2.01361 1.90512 1.89319 1.88355 1.90807 1.85383 1.96882 1.91887 1.89995 1.91933 1.88764 1.86601 1.94279 1.94282 1.93030 1.88725 1.87100 1.88709 1.93167 1.95150 1.93953 1.87095 1.88285 1.88440 2.10862 2.08563 2.08883 2.10201 2.08986 2.09126 2.09356 2.09307 2.09652 2.09976 2.09016 2.09324 2.08775 2.09783 2.09756 -0.36711 1.84122 -2.38803 -3.01874 0.12186 3.13799 0.93535 -1.18387 -0.41197 -2.61461 1.54936 1.25955 -0.88903 -2.92154 -1.44502 2.68959 0.65707 0.20104 -2.94162 2.95864 -0.18402 -2.56457 1.56989 -0.47623 1.33729 -0.81143 -2.85755 2.31133 0.23416 -1.80190 -1.61727 2.58875 0.55268 3.12927 0.97668 -1.04357 0.74519 -1.40739 2.85554 0.44938 -1.65323 2.41140 2.61925 0.51664 -1.70192 -1.52781 2.65276 0.43420 -2.64891 1.46652 -0.55387 1.59160 -0.57615 -2.59654 -0.53179 -2.69954 1.56325 2.08623 -1.02052 -2.14808 1.02835 0.07635 -3.03040 -0.99670 1.21444 -3.03841 1.16900 -2.90305 -0.87271 -3.10319 -0.89205 1.13829 -3.11146 1.07757 -0.97410 -0.95334 -3.04750 1.18401 1.09481 -0.99935 -3.05102 1.17969 -0.92724 -3.02549 -1.04280 3.13346 1.03521 -3.07822 1.09803 -1.00022 3.07206 -1.12659 0.98041 -0.97923 1.10531 -3.07088 1.05739 -3.14126 -1.03426 1.09846 -3.00774 -0.99212 -3.08340 -0.90641 1.10921 -1.03980 1.13719 -3.13038 1.24625 -0.88693 -2.90171 -2.95992 1.19009 -0.82470 -0.94331 -3.07649 1.19191 0.68605 -1.45603 2.82829 2.86469 0.72260 -1.27625 -1.41481 2.72629 0.72744 -0.88093 1.24283 -3.02758 1.22754 -2.93189 -0.91911 -3.01917 -0.89541 1.11737 -1.51305 0.63614 2.67483 0.64476 2.79395 -1.45055 2.65683 -1.47717 0.56152 -3.11576 0.01043 -0.00804 3.11815 3.11336 -0.01665 0.00640 -3.12361 1.18523 -0.96370 -2.99558 -0.95010 -3.09903 1.15228 -2.95922 1.17503 -0.85685 0.00327 3.13525 -3.12289 0.00909 -0.00002 -3.13507 3.12998 -0.00508 0.00322 3.13538 -3.12874 0.00342 -0.00483 -3.13700 3.13021 -0.00195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000018 0.008489 0.002071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.133461e-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 R60 R61 R62 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 6 14 14 5 8 14 11 12 13 6 7 27 17 28 9 29 30 10 31 32 20 21 33 11 34 35 36 37 15 38 39 16 40 41 18 42 43 19 44 45 22 23 19 46 47 48 49 50 51 52 53 54 55 24 56 25 57 26 58 26 59 60 1.5071 1.423 1.2484 1.4903 1.4722 1.3922 1.4832 1.4863 1.4805 1.5773 1.5468 1.113 1.5197 1.1018 1.5587 1.1049 1.1073 1.5465 1.1033 1.1055 1.5474 1.5487 1.1102 1.5481 1.1071 1.1073 1.1198 1.1068 1.5493 1.1065 1.1157 1.548 1.1227 1.1078 1.5465 1.1079 1.1103 1.5507 1.1081 1.108 1.4162 1.4197 1.5504 1.1107 1.1088 1.1088 1.1083 1.1072 1.1046 1.1057 1.1058 1.1071 1.1064 1.4133 1.0975 1.4106 1.0954 1.4129 1.0957 1.4156 1.0957 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 8 11 11 12 3 3 3 6 6 7 1 1 1 5 5 17 5 5 5 9 9 29 3 3 3 10 10 31 7 7 7 20 20 21 8 8 8 11 11 34 4 4 4 10 10 36 4 4 4 15 15 38 4 4 4 16 16 40 1 1 2 12 12 12 18 18 42 13 13 13 19 19 44 6 6 22 15 15 15 19 19 46 16 16 16 18 18 48 9 9 9 50 50 51 9 9 9 53 53 54 17 17 24 17 17 25 22 22 26 23 23 26 24 24 25 1 3 3 3 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 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 14 8 14 14 12 13 13 6 7 27 7 27 27 5 17 28 17 28 28 9 29 30 29 30 30 10 31 32 31 32 32 20 21 33 21 33 33 11 34 35 34 35 35 10 36 37 36 37 37 15 38 39 38 39 39 16 40 41 40 41 41 2 3 3 18 42 43 42 43 43 19 44 45 44 45 45 22 23 23 19 46 47 46 47 47 18 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 24 56 56 25 57 57 26 58 58 26 59 59 25 60 60 108.5606 124.6954 111.7366 119.3562 116.1447 112.2724 115.7888 100.5016 114.2686 108.4769 117.0275 107.2926 108.6989 103.2082 109.0756 105.6093 118.2264 110.2735 109.5667 115.2556 109.4723 108.3762 109.7014 107.1628 106.4849 114.0332 110.1606 106.5497 109.1464 109.112 107.6221 113.2455 112.2484 105.5859 111.0206 107.1887 107.0752 111.0971 109.379 110.2712 108.6935 110.1834 107.1154 113.0791 111.7247 108.2486 108.7724 108.0281 106.7274 112.0403 108.096 112.0982 108.1097 110.0639 106.1602 114.7695 111.1368 107.5678 108.3169 108.5602 106.1123 122.9236 108.7674 128.3089 115.3474 106.9928 108.9052 109.6147 108.5826 107.0941 115.2789 109.9746 106.9817 108.2774 110.0646 105.8619 119.4695 121.6346 118.8666 115.3691 109.1557 108.4721 107.92 109.3246 106.2178 112.8039 109.9463 108.8609 109.965 108.1551 106.9142 111.3141 111.314 110.6009 108.1377 107.1975 108.117 110.6751 111.8166 111.1228 107.1982 107.8806 107.9677 120.8159 119.4974 119.6809 120.4369 119.7436 119.8161 119.9518 119.9248 120.1211 120.3083 119.7552 119.9354 119.6187 120.197 120.1821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 6 6 8 8 8 14 14 14 5 5 5 14 14 14 5 5 8 8 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 3 3 3 7 7 7 27 27 27 3 3 3 6 6 6 27 27 27 1 1 5 5 28 28 5 5 5 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 7 7 7 21 21 21 33 33 33 7 7 7 20 20 20 33 33 33 8 8 8 34 34 34 35 35 35 4 4 4 38 38 38 39 39 39 4 4 4 40 40 40 41 41 41 12 12 12 42 42 42 43 43 43 13 13 13 44 44 44 45 45 45 6 6 23 23 6 6 22 22 15 15 15 46 46 46 47 47 47 17 17 56 56 17 17 57 57 22 22 58 58 23 23 59 1 1 1 1 1 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 6 6 6 14 14 5 5 5 5 5 5 8 8 8 8 8 8 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 19 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 5 17 28 2 3 6 7 27 6 7 27 10 31 32 10 31 32 1 2 1 2 10 36 37 10 36 37 15 38 39 15 38 39 16 40 41 16 40 41 1 17 28 1 17 28 1 17 28 9 29 30 9 29 30 9 29 30 22 23 22 23 22 23 20 21 33 20 21 33 20 21 33 11 34 35 11 34 35 11 34 35 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 4 36 37 4 36 37 4 36 37 18 42 43 18 42 43 18 42 43 19 44 45 19 44 45 19 44 45 19 46 47 19 46 47 19 46 47 18 48 49 18 48 49 18 48 49 24 56 24 56 25 57 25 57 16 48 49 16 48 49 16 48 49 26 58 26 58 26 59 26 59 25 60 25 60 24 60 24 -21.0639 105.4627 -136.8566 -172.9411 7.0157 179.7783 53.5833 -67.8455 -23.5984 -149.7934 88.7778 72.1558 -50.956 -167.4136 -82.8288 154.0594 37.6018 11.4932 -168.5531 169.513 -10.5332 -146.8436 90.0406 -27.1923 76.7078 -46.408 -163.6409 132.4055 13.3873 -103.273 -92.6773 148.3046 31.6443 179.3438 56.0134 -59.7398 42.7309 -80.5996 163.6473 25.7615 -94.7018 138.178 150.0825 29.6192 -97.5011 -87.5225 152.0142 24.8939 -151.7218 84.0729 -31.6873 91.2493 -32.956 -148.7162 -30.4154 -154.6207 89.6191 119.6129 -58.3927 -122.9988 58.9956 4.4579 -173.5477 -57.0507 69.6413 -174.0336 67.0344 -166.2736 -49.9485 -177.749 -51.0569 65.2682 -178.2818 61.7268 -55.8207 -54.6204 -174.6118 67.8407 62.7321 -57.2593 -174.8068 67.5518 -53.1734 -173.3888 -59.7861 179.4887 59.2733 -176.4104 62.8645 -57.3509 176.0152 -64.5471 56.1742 -56.1042 63.3334 -175.9453 60.5897 -179.9726 -59.2513 62.9897 -172.2751 -56.7881 -176.6124 -51.8772 63.6098 -59.5222 65.213 -179.3 71.395 -50.8252 -166.2639 -169.5949 68.185 -47.2537 -54.0514 -176.2716 68.2897 39.2785 -83.4512 162.0251 164.1039 41.3742 -73.1494 -81.0916 156.1787 41.6551 -50.4747 71.2071 -173.4673 70.3307 -167.9875 -52.662 -172.9881 -51.3064 64.0192 -86.6894 36.4458 153.2564 36.9405 160.0757 -83.1137 152.2226 -84.6422 32.1684 -178.5254 0.5895 -0.4643 178.6505 178.3854 -0.9463 0.3681 -178.9636 67.9221 -55.2027 -171.6188 -54.4225 -177.5473 66.0367 -169.5387 67.3365 -49.0795 0.1904 179.6374 -178.9229 0.5241 0.0006 -179.624 179.3318 -0.2928 0.1848 179.6427 -179.2611 0.1968 -0.2797 -179.7377 179.3443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 324.24759999999975 AuxInfo=1/0/N:20,21,18,19,26,24,25,15,16,10,22,23,12,13,11,8,7,9,17,5,6,14,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,11.3,12.3,19.3,22.3,25.1/rA:60OO1NNCCCCCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s3;s7;s8;s4s10;s4;s4;s1s2s3;s12;s13;s6;s15;s16s18;s9;s9;s17;s17;s22;s23;s24s25;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3451051 0.1052529 0.0953447 -9.96424 -9.94766 -9.92571 -9.91488 -9.91339 -9.91174 -9.90968 -9.90927 -9.90544 -9.90502 -9.90399 -9.90290 -9.89925 -9.89749 -9.89143 -9.88933 -9.88642 -9.88339 -9.88169 -9.87941 -9.87465 -1.02712 -0.93615 -0.87084 -0.84904 -0.79540 -0.75778 -0.73350 -0.71711 -0.70794 -0.69821 -0.68597 -0.67812 -0.64406 -0.63735 -0.62367 -0.60496 -0.59889 -0.57918 -0.55588 -0.54603 -0.54326 -0.51642 -0.50640 -0.50529 -0.49126 -0.48627 -0.47032 -0.44842 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1.61538 1.64934 1.69235 1.85023 22.36546 22.42681 22.47925 22.51303 22.53321 22.55116 22.56592 22.57434 22.59664 22.60406 22.62967 22.64623 22.65249 22.66863 22.68418 22.69035 22.69237 22.69533 22.70424 22.71557 22.73505 22.80595 31.54548 31.56517 41.54930 41.58922 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 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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 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 2.2476 -6.0091 -1.8082 6.6656 -145.1874 -180.2244 -152.6657 15.3863 1.0454 -4.7632 14.1718 -20.8652 6.6935 15.3863 1.0454 -4.7632 -71.2938 -54.5583 27.5588 31.0495 -18.0686 -2.9827 -35.9143 4.9112 -1.8892 15.7615 -11161.5257 -3081.8127 -1540.1910 186.0890 -60.0670 105.4534 -48.9521 -69.1319 -59.6940 -2499.1556 -2178.6627 -708.4760 -61.2338 -20.6591 29.8299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:20,21,18,19,26,24,25,15,16,10,22,23,12,13,11,8,7,9,17,5,6,14,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,11.3,12.3,19.3,22.3,25.1/rA:60OO1NNCCCCCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s3;s7;s8;s4s10;s4;s4;s1s2s3;s12;s13;s6;s15;s16s18;s9;s9;s17;s17;s22;s23;s24s25;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3098140 0.1072184 0.0984031 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= 315 315 315 315 315 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 21518 LenP2D= 65036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 8.71D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 311 312 312 312 312 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1116.50352985813 -1116.53850006606 -0.034970207927 -1116.94669178992 -0.408191723860 -1116.71173512276 0.234956667158 -1117.07705360748 -0.365318484721 -1117.10506385288 -0.028010245402 -1117.10703173609 -0.001967883209 -1117.10720364733 -0.000171911242 -1117.10722118682 -0.000017539482 -1117.10793254706 -0.000711360241 -1117.10793326801 -0.000000720956 -1117.10793339392 -0.000000125907 -1117.10793394103 -0.000000547106 -1117.10793398317 -0.000000042147 -1117.10793398847 -0.000000005292 -1117.10793398904 -0.000000000573 -1117.10793398908 -0.000000000045 -1117.10793398902 0.000000000061 -1117.10793399 18 1.113332545801e+03 -7.600591531001e+03 2.869519723376e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1473803440. IVT= 346014 IEndB= 346014 NGot= 4160749568 MDV= 2704751609 LenX= 2704751609 LenY= 2704643584 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.84269337e-01 -2.36416172e+00 -7.11396220e-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 58 59 60 8 8 7 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 1 1 1 -0.022732765 0.018560543 -0.005218380 0.008956405 0.036845814 0.015079371 -0.002490049 0.002835065 0.017575929 -0.001757734 0.000928796 0.001405275 0.006160116 -0.011153779 -0.005547613 -0.017209233 -0.012368041 -0.008078835 0.022099839 -0.011460699 -0.007043478 0.000921394 0.006138308 0.005692352 -0.000435224 0.017430452 -0.002461910 0.000136188 0.009760390 -0.009268781 -0.015369909 -0.000003379 0.005000575 0.000372314 -0.001731519 0.016011938 -0.004052527 -0.011621349 0.000273421 0.018722588 -0.007506000 0.005057688 0.007705194 -0.000852428 0.003690311 -0.000381775 0.001615969 -0.001026969 0.009460651 0.020795316 0.001889954 -0.000532451 -0.001061306 0.006895956 0.005464500 -0.006158676 -0.000669504 0.001267850 -0.075686598 -0.033318563 0.001316557 -0.007612880 -0.004494670 -0.009624256 0.010629419 0.002249975 -0.003165295 0.016788231 0.020700281 -0.009534555 0.002418706 -0.006635793 0.001705064 -0.001643174 0.008165569 -0.006544914 -0.010793468 0.008992565 -0.000889184 -0.009297174 -0.012174101 -0.005313918 -0.001700250 -0.002982662 -0.008928688 0.005096183 0.007405969 0.008979249 -0.000057310 -0.004421188 0.004707161 -0.005525975 0.001496307 0.000095913 0.003832859 0.004833731 0.000721306 -0.004984343 0.004409951 -0.002041448 0.006436230 -0.000449317 0.000733920 -0.006381347 -0.004063778 0.005929254 0.005285997 -0.012766379 0.002585319 0.002557286 0.005855257 -0.002945157 0.006926477 -0.001654460 0.009336531 -0.003740394 -0.007685263 0.002868935 0.005920665 -0.013665286 -0.008957242 0.002653460 -0.000517699 -0.006239451 0.003745470 0.000179902 0.007851978 0.002194196 0.004134743 0.007315204 -0.001454189 0.000107853 -0.003176690 -0.002215164 -0.006272060 0.005784599 -0.002757581 -0.005187354 0.001612235 -0.003398764 0.007157843 -0.006137022 0.003007056 0.002788193 -0.000369441 -0.007914749 0.000771705 0.000032157 0.013956852 0.009954242 -0.005418602 0.016420480 0.007341347 0.000699721 -0.012821371 -0.009341096 -0.002621846 -0.004749466 -0.004401428 -0.001902401 0.006150181 -0.003126854 0.007389856 0.000543725 -0.001121837 -0.000237024 0.002235286 -0.006599881 0.006284739 0.001133481 -0.003286857 -0.006463649 -0.000565423 -0.001498293 0.002525772 -0.002134011 0.005647957 -0.004270057 -0.003492083 0.004214130 0.075686598 0.010090706 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1117.18557446695 -1117.18563561201 -0.000061145065 -1117.18573144179 -0.000095829777 -1117.18573106496 0.000000376827 -1117.18573232762 -0.000001262656 -1117.18573248137 -0.000000153751 -1117.18573261490 -0.000000133526 -1117.18573262101 -0.000000006110 -1117.18573262102 -0.000000000011 -1117.18573262117 -0.000000000151 -1117.18573262 10 1.111369737460e+03 -7.513009275814e+03 2.826992261744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1473803440. IVT= 346014 IEndB= 346014 NGot= 4160749568 MDV= 2704751609 LenX= 2704751609 LenY= 2704643584 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V -18.788062 -18.734151 -14.028818 -13.983324 -10.026805 -9.969820 -9.956458 -9.927321 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0.090744 0.094744 0.099995 0.103079 0.104624 0.111746 0.114311 0.115793 0.121116 0.124779 0.127330 0.132427 0.134287 0.136636 0.139436 0.140128 0.143073 0.146009 0.148697 0.153435 0.158122 0.162374 0.164370 0.165274 0.169525 0.175087 0.177712 0.181522 0.182431 0.185050 0.187431 0.193594 0.196030 0.200142 0.207672 0.209520 0.212586 0.216514 0.221034 0.223076 0.229253 0.230707 0.238662 0.244104 0.247180 0.250252 0.255487 0.259861 0.260722 0.268569 0.269703 0.275987 0.279416 0.284731 0.290166 0.294103 0.299919 0.306522 0.307285 0.311578 0.315734 0.320246 0.326040 0.329126 0.331849 0.332495 0.339327 0.344028 0.346978 0.354412 0.355907 0.362332 0.366472 0.371123 0.373138 0.378187 0.382201 0.384459 0.389715 0.391576 0.398985 0.404363 0.404747 0.412395 0.418822 0.421299 0.429544 0.433843 0.438551 0.444483 0.445290 0.451344 0.463833 0.467576 0.473597 0.480657 0.482062 0.485619 0.489358 0.498394 0.506742 0.511524 0.520076 0.528023 0.534208 0.550530 0.559833 0.570621 0.580290 0.588020 0.596475 0.609911 0.618862 0.620772 0.635646 0.646962 0.665818 0.671309 0.675218 0.696066 0.706182 0.722918 0.757176 0.769175 0.786997 0.801852 0.819259 0.832235 0.839818 0.845364 0.853446 0.865046 0.877054 0.892144 0.896800 0.908385 0.918093 0.921722 0.925924 0.932974 0.956186 0.958049 0.972784 0.976427 0.978975 0.983001 0.994923 1.008806 1.021290 1.036377 1.039049 1.042468 1.047411 1.069845 1.072940 1.085037 1.099126 1.104792 1.107385 1.119447 1.123410 1.127775 1.140217 1.148094 1.150866 1.169135 1.171906 1.180515 1.187721 1.191410 1.196087 1.229155 1.238725 1.240653 1.274304 1.280783 1.293577 1.309929 1.320412 1.352758 1.357805 1.374131 1.405606 1.408705 1.422321 1.445832 1.463210 1.496912 1.519635 1.573416 1.587674 1.680554 1.799910 22.315516 22.416359 22.469537 22.493846 22.520547 22.535750 22.554331 22.561600 22.585606 22.591995 22.624290 22.629979 22.632672 22.655821 22.660142 22.671025 22.679591 22.682809 22.693579 22.696723 22.698122 22.776598 31.525411 31.545096 41.535378 41.577640 29.115654 29.117454 22.045657 22.049470 15.957026 15.957448 15.958837 15.958122 15.958618 15.954431 15.958502 15.958972 15.960141 15.954919 15.955193 15.956184 15.955628 15.954217 15.956366 15.956959 15.957844 15.956832 15.958581 15.958587 15.956725 15.957786 2.312663 2.687373 2.061572 1.710499 1.506849 1.399585 1.358531 1.576581 1.506365 1.406968 1.604033 1.593211 1.554587 1.526934 1.374608 1.495463 1.427451 1.523855 1.429768 1.497661 1.517066 1.538429 1.229693 1.410922 1.385296 1.141534 1.206145 1.204417 1.202113 1.112221 1.187558 1.150114 1.224596 1.161287 1.155181 1.167767 1.122464 1.190085 1.123701 1.198387 1.168679 1.371666 1.204412 1.170828 1.313793 1.603795 1.692777 1.314194 1.193869 1.264247 1.216564 1.196601 1.264628 1.415550 1.279250 1.240991 1.395634 1.523822 1.303809 1.278960 1.280976 1.387785 1.468734 1.202078 1.257432 1.297924 1.967779 1.158027 1.732244 2.262643 1.980412 1.705075 1.511697 1.393108 2.337067 1.709022 1.261677 1.248012 1.111401 1.117118 1.239510 1.189632 1.173211 1.262738 1.192699 1.349883 1.165663 1.159396 1.174280 1.694195 1.263948 1.348212 1.300081 1.329699 1.268987 1.203806 1.234534 1.308305 1.269891 1.119750 1.192687 1.250140 1.293369 1.437820 1.314529 1.405777 1.430342 1.270224 1.342744 1.287522 1.395774 1.355168 1.554626 1.458387 1.544948 1.493466 1.347456 1.335194 1.329248 1.278632 1.441863 1.492232 1.346190 1.397938 1.319444 1.445208 1.316906 1.287905 1.381910 1.360073 1.191878 1.375478 1.609829 1.438601 1.469841 1.428452 1.340753 1.523892 1.516062 1.670507 1.746556 1.746940 1.303531 1.502601 1.726506 1.626367 1.312544 1.748649 1.641281 1.724703 1.656793 1.746859 1.803967 1.973328 1.897582 1.844719 1.912499 1.946269 1.827263 1.989653 2.029587 2.074266 1.984726 1.725254 2.138529 1.949205 1.937662 1.957250 2.206563 2.261797 2.093995 2.167645 2.137050 2.366821 2.041275 2.211473 2.158839 2.210960 2.129810 2.155667 1.987361 2.144567 2.038475 2.614978 2.175796 2.463253 2.004387 1.932604 1.992544 1.819780 2.044504 1.960730 2.147698 2.103270 2.133415 1.817417 2.910856 1.971443 2.254938 1.648036 2.007813 2.005463 2.187653 2.262722 2.307453 2.412101 2.454913 2.442081 2.406647 2.520255 2.701377 2.639389 2.714179 2.609346 2.711747 2.801271 2.748413 2.633843 2.892564 2.839975 2.872091 2.877566 2.896850 2.938128 2.824897 2.943093 2.906828 3.028735 2.937902 2.983008 2.967499 2.974622 2.932633 2.901296 3.025498 2.964072 2.779655 2.932948 2.841280 2.668284 2.733180 2.705187 2.658328 2.854616 2.695819 2.686573 2.704719 2.713653 2.719245 2.859024 2.751968 2.738175 2.830766 2.700305 2.857346 2.761156 2.703840 2.787995 2.797936 2.915157 2.797639 2.836709 2.855984 2.841059 2.877766 2.860439 2.883061 2.961467 3.309943 3.118470 2.986229 3.051928 3.677420 3.731722 5.022947 5.229709 57.408320 57.395931 57.412555 57.419652 57.412946 57.413736 57.405794 57.402783 57.407896 57.407302 57.400941 57.395742 57.395792 57.394725 57.386311 57.383640 57.389111 57.379322 57.382677 57.384319 57.382705 57.382627 80.073383 80.072771 105.848033 105.840136 1.111369737460D+03 PT13254.500S 2017-05-31T06:01:02.000+02:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 N 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|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13235 0.85925 0.95060 0.89748 1.14218 1.05005 1.25289 0.31113 0.21641 0.40323 1.13245 0.85924 0.97195 0.83197 1.26325 1.06995 1.07494 0.42751 0.23777 0.36332 1.15906 0.83112 0.81012 0.70979 0.98535 0.98730 1.15500 0.15057 0.10813 0.32490 1.15935 0.83087 0.82971 0.75117 1.00773 0.92498 1.10264 0.15319 0.05177 0.24828 1.17425 0.81399 0.73145 0.56356 0.86823 0.86329 0.90634 0.05778 0.02872 0.11450 1.17435 0.81378 0.73878 0.64655 0.92581 0.71656 0.95011 0.09351 0.02393 0.21756 1.17421 0.81403 0.71993 0.66422 0.91141 0.85701 0.92558 0.16017 0.07446 0.18760 1.17424 0.81424 0.73341 0.63460 0.76741 0.98280 0.91660 0.02830 0.20452 0.13397 1.17430 0.81412 0.72335 0.55221 0.86320 0.89678 0.86446 0.02368 0.11730 -0.01324 1.17423 0.81416 0.72487 0.62494 0.86695 0.92949 0.89108 0.05303 0.21453 0.15761 1.17430 0.81412 0.73353 0.62143 0.88588 0.83232 0.93071 0.10375 0.09032 0.20082 1.17429 0.81419 0.73460 0.61262 0.81784 0.93610 0.90220 0.10280 0.14915 0.12116 1.17428 0.81413 0.73195 0.61506 0.93445 0.85752 0.86261 0.18661 0.05161 0.15890 1.17439 0.81422 0.79422 0.12105 0.82356 0.88869 0.81170 0.16707 0.08444 0.14397 1.17428 0.81417 0.72816 0.59920 0.92611 0.86728 0.87926 0.16379 0.06887 0.16095 1.17425 0.81417 0.72345 0.62578 0.91545 0.87567 0.88840 0.20006 0.13469 0.10461 1.17434 0.81375 0.75776 0.35994 0.91451 0.80645 0.88985 -0.21276 0.11300 -0.15693 1.17427 0.81423 0.72722 0.59985 0.88606 0.87577 0.91151 0.15621 0.10157 0.16181 1.17425 0.81424 0.72552 0.61416 0.90051 0.91263 0.86553 0.14341 0.13496 0.06827 1.17421 0.81409 0.72377 0.70862 0.87097 0.92010 0.93774 0.10497 0.24628 0.28694 1.17423 0.81427 0.72652 0.69012 0.91716 0.92410 0.88097 0.23248 0.24207 0.14746 1.17433 0.81394 0.75108 0.52485 0.92072 0.80533 0.91309 0.06791 0.20535 0.21213 1.17431 0.81390 0.75110 0.52738 0.93726 0.80724 0.90477 0.18852 0.18507 0.05713 1.17437 0.81409 0.75354 0.52427 0.93721 0.79855 0.89334 0.16126 0.18984 0.00632 1.17436 0.81406 0.75204 0.53943 0.91533 0.80378 0.91246 -0.01495 0.21388 0.18233 1.17438 0.81411 0.75496 0.53517 0.92277 0.80134 0.90148 0.05121 0.21220 0.08451 0.52565 0.19535 0.52295 0.24210 0.52141 0.22085 0.52058 0.27124 0.51890 0.23094 0.51332 0.24826 0.52178 0.26726 0.51539 0.24151 0.52246 0.25376 0.52118 0.28369 0.52024 0.26012 0.52080 0.27208 0.52119 0.28239 0.52230 0.28023 0.52633 0.26440 0.51568 0.27411 0.51935 0.29654 0.51999 0.27853 0.51910 0.27050 0.51950 0.28701 0.52031 0.27453 0.51676 0.27901 0.52030 0.29141 0.52116 0.23200 0.51647 0.20708 0.51477 0.25999 0.51497 0.26010 0.51767 0.26512 0.51605 0.26674 0.52120 0.22751 0.52276 0.21407 0.52061 0.24703 0.52104 0.24516 0.52034 0.24602 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 58 59 60 O O N 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 H H H -0.215556 -0.232364 -0.221340 -0.059686 -0.122099 -0.300924 -0.488624 -0.390088 -0.016170 -0.450892 -0.387192 -0.364952 -0.387103 0.176697 -0.382067 -0.456521 0.540090 -0.408497 -0.353474 -0.787694 -0.749378 -0.388728 -0.346667 -0.252777 -0.292720 -0.252130 0.279004 0.234949 0.257747 0.208182 0.250160 0.238426 0.210954 0.243097 0.223781 0.195128 0.219641 0.207126 0.196424 0.197470 0.209270 0.210211 0.184103 0.201479 0.210400 0.193495 0.205162 0.204228 0.188286 0.246836 0.276442 0.225238 0.224931 0.217208 0.217207 0.251290 0.263172 0.232365 0.233801 0.233641 0.00000 -9.96982 -9.95646 -9.92732 -9.92104 -9.92072 -9.91781 -9.91682 -9.91406 -9.91301 -9.91279 -9.91252 -9.91154 -9.90957 -9.90237 -9.89471 -9.89446 -9.89104 -9.89048 -9.88964 -9.88929 -9.88681 -0.99870 -0.92253 -0.85621 -0.83342 -0.78483 -0.74642 -0.72542 -0.71306 -0.69940 -0.69238 -0.68076 -0.67197 -0.63508 -0.62725 -0.62139 -0.59778 -0.59444 -0.57370 -0.55334 -0.54182 -0.53478 -0.50652 -0.50389 -0.49979 -0.48830 -0.47826 -0.46229 -0.44122 -0.43900 -0.43096 -0.42705 -0.41724 -0.40683 -0.40149 -0.39964 -0.39321 -0.38953 -0.38752 -0.38393 -0.37835 -0.37637 -0.36784 -0.36234 -0.35921 -0.35770 -0.35328 -0.34734 -0.34289 -0.34266 -0.33323 -0.32862 -0.32752 -0.31880 -0.31196 -0.30824 -0.30536 -0.30368 -0.30003 -0.29215 -0.29026 -0.28799 -0.28571 -0.28361 -0.27723 -0.27436 -0.26769 -0.24247 -0.23261 -0.22436 -0.21784 -0.20075 -0.15580 -0.05260 -0.04363 0.00109 0.03889 0.04828 0.06200 0.06715 0.07950 0.08191 0.08334 0.08547 0.09074 0.09474 0.10000 0.10308 0.10462 0.11175 0.11431 0.11579 0.12112 0.12478 0.12733 0.13243 0.13429 0.13664 0.13944 0.14013 0.14307 0.14601 0.14870 0.15343 0.15812 0.16237 0.16437 0.16527 0.16953 0.17509 0.17771 0.18152 0.18243 0.18505 0.18743 0.19359 0.19603 0.20014 0.20767 0.20952 0.21259 0.21651 0.22103 0.22308 0.22925 0.23071 0.23866 0.24410 0.24718 0.25025 0.25549 0.25986 0.26072 0.26857 0.26970 0.27599 0.27942 0.28473 0.29017 0.29410 0.29992 0.30652 0.30729 0.31158 0.31573 0.32025 0.32604 0.32913 0.33185 0.33249 0.33933 0.34403 0.34698 0.35441 0.35591 0.36233 0.36647 0.37112 0.37314 0.37819 0.38220 0.38446 0.38971 0.39158 0.39898 0.40436 0.40475 0.41239 0.41882 0.42130 0.42954 0.43384 0.43855 0.44448 0.44529 0.45134 0.46383 0.46758 0.47360 0.48066 0.48206 0.48562 0.48936 0.49839 0.50674 0.51152 0.52008 0.52802 0.53421 0.55053 0.55983 0.57062 0.58029 0.58802 0.59647 0.60991 0.61886 0.62077 0.63565 0.64696 0.66582 0.67131 0.67522 0.69607 0.70618 0.72292 0.75718 0.76918 0.78700 0.80185 0.81926 0.83223 0.83982 0.84536 0.85345 0.86505 0.87705 0.89214 0.89680 0.90838 0.91809 0.92172 0.92592 0.93297 0.95619 0.95805 0.97278 0.97643 0.97897 0.98300 0.99492 1.00881 1.02129 1.03638 1.03905 1.04247 1.04741 1.06984 1.07294 1.08504 1.09913 1.10479 1.10738 1.11945 1.12341 1.12778 1.14022 1.14809 1.15087 1.16913 1.17191 1.18051 1.18772 1.19141 1.19609 1.22916 1.23872 1.24065 1.27430 1.28078 1.29358 1.30993 1.32041 1.35276 1.35780 1.37413 1.40561 1.40871 1.42232 1.44583 1.46321 1.49691 1.51964 1.57342 1.58767 1.68055 1.79991 22.31552 22.41636 22.46954 22.49385 22.52055 22.53575 22.55433 22.56160 22.58561 22.59200 22.62429 22.62998 22.63267 22.65582 22.66014 22.67102 22.67959 22.68281 22.69358 22.69672 22.69812 22.77660 31.52541 31.54510 41.53538 41.57764 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 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0.17352 0.06122 0.14375 1.17431 0.81420 0.72353 0.63615 0.90257 0.86467 0.88723 0.18887 0.12356 0.11751 1.17438 0.81395 0.75770 0.37663 0.87747 0.81210 0.90403 -0.10791 0.09836 -0.25676 1.17433 0.81425 0.72582 0.61783 0.89226 0.86873 0.88510 0.17712 0.11271 0.12645 1.17431 0.81424 0.72380 0.63555 0.89636 0.90545 0.84763 0.16597 0.13303 0.05017 1.17425 0.81430 0.72362 0.70724 0.88107 0.91472 0.90991 0.15101 0.22371 0.21745 1.17426 0.81430 0.72391 0.70352 0.89137 0.91538 0.89465 0.18605 0.22976 0.18524 1.17439 0.81403 0.75333 0.55272 0.87620 0.79987 0.93658 0.13103 0.21384 0.19025 1.17438 0.81399 0.75276 0.56107 0.89881 0.80156 0.91449 0.20171 0.21215 0.03054 1.17441 0.81413 0.75464 0.53084 0.89281 0.79935 0.91395 0.17366 0.22555 -0.04750 1.17441 0.81411 0.75496 0.53389 0.87276 0.79239 0.94012 0.03125 0.17725 0.14840 1.17443 0.81416 0.75610 0.53892 0.87992 0.79406 0.92625 0.09945 0.19515 0.06201 0.51733 0.25465 0.51850 0.25708 0.51322 0.23531 0.51404 0.27934 0.51203 0.25441 0.50987 0.25648 0.51678 0.28070 0.51094 0.25379 0.51625 0.27982 0.51230 0.29831 0.51597 0.28589 0.51732 0.28663 0.51393 0.29807 0.51242 0.30083 0.52056 0.26580 0.51227 0.29369 0.51323 0.30303 0.51514 0.28586 0.51425 0.27890 0.51394 0.29937 0.51499 0.28363 0.51202 0.29730 0.51528 0.29975 0.51294 0.28471 0.51251 0.24677 0.51083 0.27476 0.51054 0.27159 0.51180 0.28379 0.51246 0.26341 0.51608 0.25279 0.51457 0.23149 0.51604 0.25489 0.51575 0.25535 0.51564 0.25359 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 58 59 60 O O N 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 H H H -0.240548 -0.246116 -0.224731 -0.113749 -0.058229 -0.285372 -0.440115 -0.380817 -0.040077 -0.409011 -0.336525 -0.350896 -0.369427 0.210084 -0.356056 -0.432609 0.550056 -0.394600 -0.346507 -0.717282 -0.718431 -0.442229 -0.361458 -0.231863 -0.239548 -0.240443 0.228026 0.224411 0.251466 0.206624 0.233558 0.233648 0.202522 0.235273 0.203934 0.189395 0.198141 0.196046 0.188001 0.186752 0.213638 0.194042 0.183736 0.199006 0.206849 0.186688 0.201385 0.190680 0.184971 0.202353 0.240721 0.214412 0.217862 0.204408 0.224131 0.231130 0.253942 0.229072 0.228908 0.230769 0.00000 8.79119719e-01 -2.35875677e+00 -4.29688140e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2345 -5.9954 -1.0922 6.4908 -146.2417 -181.3031 -150.3649 16.1595 -0.7123 -1.2289 13.0615 -21.9999 8.9384 16.1595 -0.7123 -1.2289 -50.4519 -69.6310 23.7907 32.6018 -39.5751 11.6923 -40.9718 6.7864 -13.8757 9.0155 -10625.2947 -3212.2110 -1944.5117 472.2210 432.5016 310.2199 -143.6254 397.2749 -136.9500 -2397.1320 -2084.2627 -811.4149 -88.0014 175.9945 89.6852 0 -1117.1857326 9.79E-9 2.097E-5 9.7109192,-16.3563761,6.6454569,12.014183,-0.5295729,-0.91363 C01 [X(C22H34N2O2)] 0.8791197 -2.3587568 -0.4296881 @ 0.000064982 -0.000087301 0.000012901 0.000015513 0.000002773 0.000013519 0.000027156 -0.000058583 -0.000034699 0.000042699 0.000022276 -0.000006946 0.000041395 0.000021993 0.000060724 -0.000011576 0.000109204 0.000006042 0.000018422 -0.000003170 0.000017644 -0.000008115 0.000013059 0.000024104 0.000021512 0.000011702 0.000032755 -0.000036748 0.000026783 -0.000017770 0.000012754 -0.000012386 0.000023024 -0.000037133 0.000009827 -0.000024001 0.000014560 -0.000030776 -0.000001888 -0.000096664 0.000018143 -0.000052012 -0.000000345 -0.000021646 0.000006506 -0.000009463 0.000015619 -0.000021843 -0.000021220 -0.000044810 -0.000039291 -0.000007281 0.000004272 -0.000007736 -0.000004865 0.000009337 0.000006399 -0.000037845 -0.000012163 -0.000019311 0.000010852 0.000006669 -0.000025076 0.000021784 0.000000559 -0.000009122 0.000006429 -0.000018532 0.000038393 -0.000008380 -0.000007919 0.000015304 0.000011456 0.000001417 -0.000000616 -0.000004232 -0.000007367 -0.000006523 -0.000011615 0.000009149 -0.000022637 -0.000003994 -0.000011845 0.000002452 -0.000010847 -0.000008162 -0.000009352 -0.000006935 0.000016571 0.000014874 -0.000007555 -0.000003591 -0.000014429 0.000013937 -0.000012112 0.000013065 0.000004187 -0.000003566 -0.000010916 0.000000712 -0.000002870 0.000013525 0.000007905 -0.000006039 0.000005312 -0.000005354 -0.000008248 0.000007607 0.000003141 0.000011374 0.000002847 -0.000002758 0.000002408 0.000003748 0.000007624 -0.000003751 -0.000005662 0.000000147 0.000002094 -0.000004376 -0.000021311 0.000001145 -0.000001679 0.000000869 -0.000000096 0.000002723 0.000003114 -0.000000829 -0.000004914 0.000004555 0.000004143 0.000001550 -0.000000673 0.000002873 -0.000001448 0.000005455 -0.000004531 -0.000007981 0.000001273 -0.000002259 -0.000002916 0.000006100 -0.000002757 -0.000005842 0.000004315 -0.000004265 -0.000008925 -0.000020690 0.000019974 0.000004993 -0.000022341 0.000025219 0.000008713 0.000005942 0.000016361 0.000015151 -0.000002177 0.000005126 -0.000006668 -0.000000523 0.000007190 0.000008237 0.000005697 0.000005528 0.000005765 0.000001428 -0.000000985 -0.000000466 0.000013459 -0.000003188 -0.000005781 0.000000739 -0.000003783 0.000003180 -0.000000551 -0.000009831 0.000005280 0.000001078 -0.000005426 0.000004488 324.24759999999975 AuxInfo=1/0/N:20,21,18,19,26,24,25,15,16,10,22,23,12,13,11,8,7,9,17,5,6,14,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,11.3,12.3,19.3,22.3,25.1/rA:60OO1NNCCCCCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s3;s7;s8;s4s10;s4;s4;s1s2s3;s12;s13;s6;s15;s16s18;s9;s9;s17;s17;s22;s23;s24s25;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000065882 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C22H34N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:20,21,18,19,26,24,25,15,16,10,22,23,12,13,11,8,7,9,17,5,6,14,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,11.3,12.3,19.3,22.3,25.1/rA:60OO1NNCCCCCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s3;s7;s8;s4s10;s4;s4;s1s2s3;s12;s13;s6;s15;s16s18;s9;s9;s17;s17;s22;s23;s24s25;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8080.inp" -scrdir="/scratch/" chk=000065882-Freq.chk nprocshared=8 mem=31GB #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 000065882 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 16 16 14 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 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 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 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 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| 0.000228 0.000065 0.085575 0.022343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.861292e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2457.4615795666 328 760 328 98 98 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 60 60 60 1.00e+00 60 T C22H34N2O2 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 0 0 0 324.24759999999975 AuxInfo=1/0/N:20,21,18,19,26,24,25,15,16,10,22,23,12,13,11,8,7,9,17,5,6,14,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:5.3,6.3,7.3,11.3,12.3,19.3,22.3,25.1/rA:60OO1NNCCCCCCCCCC3CCC3CCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s3;s7;s8;s4s10;s4;s4;s1s2s3;s12;s13;s6;s15;s16s18;s9;s9;s17;s17;s22;s23;s24s25;s5;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3098140 0.1072184 0.0984031 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= 25200 NPrTT= 125898 LenC2= 21518 LenP2D= 65036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 8.71D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 309 311 312 312 312 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1116.62434220117 -1116.80796117170 -0.183618970537 -1116.95977521241 -0.151814040710 -1115.34889649210 1.610878720310 -1117.02118716249 -1.672290670389 -1117.17756817513 -0.156381012637 -1117.18399623481 -0.006428059678 -1117.18509511806 -0.001098883253 -1117.18526938548 -0.000174267419 -1117.18529002625 -0.000020640764 -1117.18565342733 -0.000363401083 -1117.18565162191 0.000001805422 -1117.18565449540 -0.000002873493 -1117.18565455535 -0.000000059951 -1117.18565466040 -0.000000105054 -1117.18565466319 -0.000000002785 -1117.18565466360 -0.000000000413 -1117.18565466363 -0.000000000031 -1117.18565466 18 1.111370124328e+03 -7.513010379659e+03 2.826993021100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1473803992. IVT= 346566 IEndB= 346566 NGot= 4160749568 MDV= 2704751057 LenX= 2704751057 LenY= 2704643032 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 4160748636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1473474823. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 3.02D+02 7.02D+00. AX will form 180 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 8.22D+01 3.00D+00. 180 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 1.86D-01 4.01D-02. 180 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 8.41D-05 5.34D-04. 85 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 8.61D-09 7.47D-06. 6 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 8.26D-13 1.11D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 5.42D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 814 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.283 20.977 236.942 -9.353 5.828 228.589 424.384 52.950 411.671 -5.509 17.912 417.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7301S 2017-05-31T06:16:27.000+02:00 -18.78806 -18.73414 -14.02880 -13.98330 -10.02679 -9.96982 -9.95646 -9.92732 -9.92102 -9.92071 -9.91780 -9.91682 -9.91406 -9.91300 -9.91278 -9.91250 -9.91153 -9.90957 -9.90236 -9.89470 -9.89446 -9.89105 -9.89048 -9.88963 -9.88929 -9.88681 -0.99870 -0.92252 -0.85620 -0.83341 -0.78483 -0.74642 -0.72542 -0.71306 -0.69939 -0.69238 -0.68075 -0.67197 -0.63508 -0.62725 -0.62140 -0.59777 -0.59443 -0.57370 -0.55333 -0.54182 -0.53478 -0.50652 -0.50388 -0.49978 -0.48830 -0.47826 -0.46228 -0.44122 -0.43900 -0.43096 -0.42705 -0.41724 -0.40682 -0.40148 -0.39964 -0.39321 -0.38953 -0.38752 -0.38392 -0.37834 -0.37637 -0.36783 -0.36233 -0.35920 -0.35770 -0.35327 -0.34734 -0.34289 -0.34266 -0.33322 -0.32862 -0.32752 -0.31880 -0.31196 -0.30823 -0.30536 -0.30367 -0.30003 -0.29215 -0.29025 -0.28799 -0.28570 -0.28361 -0.27723 -0.27436 -0.26769 -0.24246 -0.23260 -0.22436 -0.21783 -0.20074 -0.15577 -0.05260 -0.04363 0.00110 0.03889 0.04827 0.06200 0.06715 0.07950 0.08191 0.08334 0.08548 0.09075 0.09476 0.10000 0.10308 0.10463 0.11175 0.11432 0.11580 0.12112 0.12479 0.12732 0.13244 0.13430 0.13664 0.13943 0.14014 0.14308 0.14602 0.14871 0.15344 0.15812 0.16237 0.16437 0.16527 0.16953 0.17509 0.17772 0.18153 0.18244 0.18506 0.18744 0.19360 0.19604 0.20015 0.20767 0.20954 0.21260 0.21652 0.22104 0.22307 0.22926 0.23072 0.23869 0.24411 0.24719 0.25026 0.25549 0.25987 0.26072 0.26858 0.26971 0.27600 0.27943 0.28475 0.29018 0.29415 0.29992 0.30653 0.30731 0.31158 0.31574 0.32024 0.32603 0.32915 0.33185 0.33250 0.33932 0.34405 0.34699 0.35441 0.35592 0.36233 0.36647 0.37112 0.37314 0.37820 0.38221 0.38447 0.38972 0.39160 0.39902 0.40435 0.40475 0.41240 0.41885 0.42130 0.42957 0.43386 0.43855 0.44450 0.44533 0.45137 0.46385 0.46757 0.47360 0.48068 0.48206 0.48562 0.48936 0.49840 0.50675 0.51153 0.52009 0.52802 0.53420 0.55056 0.55985 0.57063 0.58032 0.58803 0.59647 0.60992 0.61886 0.62078 0.63565 0.64698 0.66582 0.67132 0.67530 0.69606 0.70619 0.72296 0.75722 0.76919 0.78700 0.80188 0.81927 0.83223 0.83983 0.84537 0.85344 0.86505 0.87706 0.89216 0.89681 0.90839 0.91810 0.92172 0.92594 0.93299 0.95619 0.95804 0.97278 0.97644 0.97899 0.98299 0.99493 1.00880 1.02130 1.03640 1.03905 1.04248 1.04740 1.06985 1.07294 1.08505 1.09914 1.10479 1.10738 1.11946 1.12341 1.12778 1.14021 1.14809 1.15086 1.16914 1.17191 1.18052 1.18773 1.19141 1.19609 1.22915 1.23872 1.24066 1.27430 1.28078 1.29358 1.30993 1.32041 1.35276 1.35781 1.37414 1.40561 1.40870 1.42232 1.44583 1.46322 1.49693 1.51962 1.57341 1.58769 1.68056 1.79994 22.31552 22.41637 22.46954 22.49384 22.52055 22.53576 22.55434 22.56161 22.58561 22.59200 22.62429 22.62998 22.63267 22.65582 22.66015 22.67103 22.67960 22.68281 22.69358 22.69672 22.69812 22.77660 31.52543 31.54512 41.53538 41.57765 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 58 59 60 O O N 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 H H H -0.240552 -0.246160 -0.224790 -0.113786 -0.058381 -0.285377 -0.439999 -0.380601 -0.040293 -0.408916 -0.336464 -0.350799 -0.369258 0.210137 -0.356159 -0.432899 0.549990 -0.394526 -0.346426 -0.717111 -0.718425 -0.442175 -0.361444 -0.231873 -0.239536 -0.240484 0.228076 0.224432 0.251480 0.206582 0.233482 0.233610 0.202568 0.235244 0.203916 0.189382 0.198079 0.196036 0.187990 0.186732 0.213602 0.194048 0.183746 0.199060 0.206907 0.186675 0.201372 0.190673 0.184974 0.202317 0.240673 0.214387 0.217858 0.204435 0.224133 0.231113 0.253966 0.229076 0.228892 0.230790 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 N N C C C C C C C C C C C C C C C C C C C C C C -0.240552 -0.246160 -0.224790 -0.113786 0.169695 -0.060945 0.018062 0.086491 0.162276 0.030244 0.050997 0.033227 0.031076 0.210137 0.021636 -0.026932 0.549990 -0.006479 0.029221 -0.059734 -0.071998 -0.211062 -0.107478 -0.002798 -0.010644 -0.009694 0.00000 1.03320817e+00 -2.32976731e+00 1.64768753e-01 2.84283293e+02 2.09766103e+01 2.36942358e+02 -9.35282698e+00 5.82772639e+00 2.28589070e+02 -24.2670 -13.0127 -4.5028 -1.8116 0.0004 0.0007 0.0009 11.1422 16.8947 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -18.2930 -10.2781 16.4559 27.0508 34.7535 39.3507 49.2904 65.4329 84.9682 93.8096 104.5090 107.4003 158.4700 177.7566 198.2814 201.5913 211.8690 224.8796 229.4644 239.2352 243.9431 269.5373 297.6484 306.4065 319.5106 322.7598 347.1604 363.3312 375.5419 385.1797 401.1672 404.6311 435.2276 465.1145 487.7451 494.8178 518.2354 539.1753 569.5291 598.7794 615.2826 663.9106 694.5353 694.9777 704.4227 718.8774 746.1668 760.6830 773.2140 784.6552 791.9044 808.7783 831.1722 837.7026 855.6237 855.6609 861.1078 878.8454 889.0919 911.2020 921.4193 925.6483 933.1205 951.5188 963.9939 969.2281 972.6641 979.4199 989.7124 996.3725 1000.0191 1007.5687 1014.2535 1028.4958 1039.3083 1042.4794 1066.9661 1083.1378 1086.4456 1088.9588 1111.1896 1111.4011 1130.2914 1133.9884 1141.5020 1173.7241 1174.1951 1187.6074 1191.9413 1192.7536 1210.6910 1217.1450 1223.6437 1232.8026 1240.0213 1246.2080 1258.1072 1273.3380 1276.0120 1279.4595 1285.0044 1296.9144 1299.9665 1307.9631 1325.9919 1330.0010 1332.0311 1334.6190 1344.8000 1345.9811 1349.9387 1352.3735 1355.5502 1358.8437 1365.8870 1375.8069 1377.3723 1381.5973 1388.1610 1390.9304 1399.7462 1445.0842 1445.7454 1454.6899 1457.0463 1458.5667 1464.7677 1466.2916 1467.5319 1470.2632 1474.8873 1476.6985 1479.9187 1484.8383 1486.2071 1489.1100 1490.7165 1594.3842 1614.1006 1696.2981 2821.9149 2854.5324 2901.4934 2925.4485 2954.2550 2966.4066 2966.6863 2969.5776 2969.9309 2972.8136 2976.8920 2985.3452 2991.4297 2997.3741 3012.4439 3013.7958 3016.5375 3025.1580 3027.6532 3030.9273 3038.1716 3044.7027 3054.4809 3056.3989 3063.1111 3067.4853 3069.4921 3078.4865 3079.3903 3115.3148 3128.1053 3139.9135 3151.2698 3165.5503 3.5832 3.7145 3.4911 4.4757 3.4453 4.1039 3.2075 4.0009 3.5002 3.7639 5.0390 3.5974 2.1944 3.3827 2.8340 2.7500 1.9281 1.9889 1.7776 1.2274 2.4953 2.7177 2.0249 4.4953 3.2007 3.4344 2.4271 2.3882 2.2346 3.1480 2.7774 2.3540 2.9187 3.4275 1.5951 2.9349 3.4534 2.4392 4.3435 3.4397 6.3919 6.4102 2.8863 5.0606 1.7199 4.3878 2.5876 2.1109 2.3279 1.8532 2.7825 1.5378 2.8465 2.0636 1.7513 1.2710 2.2474 2.2354 1.8486 1.7719 2.0095 2.0105 1.7179 1.9503 1.9466 2.0199 2.0892 1.4023 5.1104 1.8780 1.8287 1.5723 2.4486 2.1880 2.0815 2.0152 2.9101 1.8814 1.8458 1.9275 2.0079 1.9588 1.9666 2.0047 2.1257 1.0640 1.2266 2.1950 1.2483 1.6505 2.0406 1.4753 1.5431 1.3616 1.4254 1.9218 1.4737 1.2451 1.2439 1.3397 1.3377 1.3892 1.3910 1.4957 1.3768 1.3104 1.3729 1.3606 1.3682 1.3554 1.4829 1.4770 1.4199 1.4835 1.6240 1.4437 1.3216 1.2277 1.3514 3.6157 1.2311 1.0911 2.0768 1.0808 1.0812 1.0878 1.0762 1.0627 1.0795 1.0897 1.0800 1.0632 1.0704 2.1998 1.0669 1.0744 1.0848 5.9588 6.0606 11.2294 1.0724 1.0706 1.0694 1.0825 1.0606 1.0584 1.0405 1.0663 1.0685 1.0432 1.0634 1.0736 1.0722 1.0641 1.0974 1.0625 1.0875 1.0948 1.0962 1.0989 1.1010 1.0989 1.0994 1.0987 1.0973 1.0983 1.0893 1.1040 1.0995 1.0877 1.0863 1.0914 1.0959 1.1014 0.0007 0.0002 0.0006 0.0019 0.0025 0.0037 0.0046 0.0101 0.0149 0.0195 0.0324 0.0244 0.0325 0.0630 0.0656 0.0658 0.0510 0.0593 0.0551 0.0414 0.0875 0.1163 0.1057 0.2487 0.1925 0.2108 0.1723 0.1857 0.1857 0.2752 0.2634 0.2271 0.3257 0.4369 0.2236 0.4234 0.5465 0.4178 0.8301 0.7266 1.4257 1.6647 0.8203 1.4401 0.5028 1.3360 0.8488 0.7197 0.8200 0.6723 1.0281 0.5927 1.1586 0.8532 0.7554 0.5483 0.9818 1.0172 0.8610 0.8668 1.0052 1.0150 0.8813 1.0404 1.0658 1.1180 1.1646 0.7926 2.9493 1.0985 1.0775 0.9404 1.4841 1.3636 1.3247 1.2903 1.9519 1.3005 1.2837 1.3467 1.4607 1.4256 1.4803 1.5188 1.6319 0.8636 0.9964 1.8240 1.0449 1.3834 1.7623 1.2877 1.3613 1.2193 1.2914 1.7585 1.3744 1.1895 1.1933 1.2922 1.3014 1.3767 1.3850 1.5076 1.4263 1.3657 1.4352 1.4279 1.4578 1.4467 1.5922 1.5916 1.5372 1.6138 1.7851 1.6101 1.4773 1.3808 1.5343 4.1215 1.4211 1.3425 2.5576 1.3475 1.3524 1.3635 1.3604 1.3462 1.3697 1.3878 1.3841 1.3660 1.3812 2.8575 1.3885 1.4037 1.4203 8.9248 9.3031 19.0375 5.0315 5.1396 5.3044 5.4585 5.4538 5.4874 5.3953 5.5399 5.5529 5.4321 5.5522 5.6376 5.6528 5.6327 5.8674 5.6861 5.8306 5.9031 5.9202 5.9481 5.9879 6.0018 6.0434 6.0470 6.0661 6.0891 6.0469 6.1645 6.1429 6.2194 6.2626 6.3395 6.4117 6.5026 0.7802 0.4410 0.0958 0.3060 0.1115 0.7095 0.1213 1.0478 1.3325 0.8282 1.4763 0.1464 0.4335 0.6957 0.9182 0.4317 0.5996 2.9083 0.1581 0.0105 0.4472 3.1311 0.1662 2.1662 5.5809 1.8232 2.0739 0.5704 1.8242 3.2071 0.2580 4.1247 6.3014 10.4739 1.0749 1.9115 3.1906 0.6644 10.2653 3.6043 0.2530 17.1325 6.2270 12.6980 49.3339 16.1291 12.6262 8.7023 39.1667 12.3591 3.2866 3.7483 3.3624 8.9893 9.9398 0.8075 0.9139 7.8445 6.2382 23.8744 40.0113 18.7005 21.3507 45.3773 21.4951 1.0600 12.0366 0.3453 1.5279 2.9066 2.5681 3.6929 19.0740 9.3504 3.3150 26.2448 3.2219 33.7094 12.1686 13.4195 30.5456 4.8993 43.6684 4.1293 11.4486 1.0918 8.1504 14.5124 4.5390 6.1825 22.6987 16.0656 9.6175 4.9202 3.2638 36.9677 84.2374 2.8592 6.7761 6.4063 6.4996 12.3848 19.0236 8.5905 26.4744 7.1015 19.3525 5.5752 4.9941 2.5019 7.3896 23.3773 3.0696 23.1989 68.7970 6.8443 3.7652 15.5021 1.7360 0.9140 14.0217 7.0233 11.5277 3.2525 1.6496 10.4924 2.8880 5.5602 3.0787 9.6741 23.2527 2.1405 22.3672 11.9432 12.9670 22.5024 13.9095 0.3962 0.7006 466.6084 105.6726 131.7764 103.5847 34.0982 26.6929 64.9676 30.9238 20.7987 25.2204 22.5361 30.4513 12.4804 25.7839 22.1598 61.0329 21.0336 11.5999 71.3668 33.7609 20.8109 173.2972 36.3836 16.5095 12.2022 67.9620 72.4686 23.4894 22.9280 38.4537 8.9070 0.3030 16.8539 29.2796 20.4603 8 8 7 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 1 1 1 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