Gaussian 09 GINC-KIMIK2028 CBGUSER 000236665 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:23,18,17,14,11,12,15,20,8,16,10,19,22,21,9,3,5,4,13,7,6,2,1/CRV:8.3,13.3,14.3,22.1/rA:55OO1CCCCCCCCCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s7;s6s8;s3;s5;s1s6;s9s11;s12s13;s7;s6;s7;s9;s16;s19s20;s2s21;s22;s3;s4;s5;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s1;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15769.inp" -scrdir="/scratch/" chk=000236665.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 22 23 23 23 13 52 22 4 5 11 24 7 8 25 6 12 26 10 13 17 9 16 18 10 27 28 14 19 29 30 31 14 32 33 15 34 35 15 36 37 38 39 40 20 41 42 43 44 45 46 47 48 21 49 50 21 51 22 23 53 54 55 1.4249 0.977 1.2162 1.5578 1.5345 1.5389 1.1152 1.5636 1.5453 1.1186 1.5616 1.5394 1.1216 1.5364 1.5638 1.5351 1.5611 1.5561 1.5362 1.5391 1.1094 1.1062 1.5383 1.5431 1.1193 1.1057 1.1062 1.5321 1.1061 1.1065 1.545 1.1007 1.1022 1.552 1.1107 1.1061 1.1071 1.1017 1.1015 1.4928 1.1121 1.1094 1.0971 1.0944 1.0963 1.0961 1.0957 1.0953 1.5 1.1099 1.1086 1.3449 1.0968 1.4936 1.5038 1.0964 1.0973 1.1009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 4 5 5 11 3 3 3 7 7 8 3 3 3 6 6 12 5 5 5 10 10 13 4 4 4 9 9 16 4 4 4 10 10 27 7 7 7 14 14 19 6 6 6 8 8 30 3 3 3 14 14 32 5 5 5 15 15 34 1 1 1 6 6 15 9 9 9 11 11 37 12 12 12 13 13 39 7 7 7 20 20 41 6 6 6 43 43 44 7 7 7 46 46 47 9 9 9 21 21 49 16 16 21 19 19 20 2 2 21 22 22 22 53 53 54 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 52 5 11 24 11 24 24 7 8 25 8 25 25 6 12 26 12 26 26 10 13 17 13 17 17 9 16 18 16 18 18 10 27 28 27 28 28 14 19 29 19 29 29 8 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 6 15 36 15 36 36 11 37 38 37 38 38 13 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 21 49 50 49 50 50 21 51 51 20 22 22 21 23 23 53 54 55 54 55 55 111.6564 107.6222 110.4301 109.1892 111.289 109.7052 108.5819 110.6291 111.9094 107.281 112.0299 107.4021 107.3108 110.8685 119.5166 107.1936 103.9597 107.9621 106.8255 107.5009 100.2982 113.6918 115.1808 110.2451 109.6825 108.1424 109.233 111.3624 107.3073 111.6125 109.0756 113.8841 109.4376 109.5408 109.2031 108.6613 105.797 111.9137 111.7022 107.179 110.1989 108.0753 107.5609 110.3634 110.4327 110.3283 110.0729 109.9356 105.6082 111.0406 109.7998 110.2827 109.7868 110.0304 105.7669 104.2237 111.8072 111.5092 111.69 111.2773 106.4502 114.4204 111.7858 101.4771 105.0857 112.113 112.2109 111.0021 109.9237 110.2277 109.766 109.9213 105.8732 107.0147 111.5606 111.3581 110.6144 110.5718 105.7798 113.8643 109.9551 109.6125 108.1093 109.6339 105.3062 111.3288 111.9419 110.7915 106.9805 107.0995 108.4864 111.5265 111.292 111.4967 107.3634 107.4016 107.5382 112.0928 110.1661 108.8441 109.1533 110.3738 106.0332 124.2199 115.2729 120.5006 122.3176 118.9194 118.7583 121.2752 120.5676 118.1545 112.0583 111.5964 110.6388 107.7186 107.5382 107.0589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 52 52 52 5 5 5 11 11 11 24 24 24 4 4 4 11 11 11 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 8 8 8 25 25 25 3 3 3 7 7 7 25 25 25 3 3 3 12 12 12 26 26 26 3 3 3 6 6 6 26 26 26 5 5 5 13 13 13 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 10 10 10 13 13 13 4 4 4 16 16 16 18 18 18 4 4 4 9 9 9 18 18 18 4 4 4 9 9 9 16 16 16 4 4 4 27 27 27 28 28 28 7 7 7 19 19 19 29 29 29 7 7 7 14 14 14 29 29 29 3 3 3 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 1 1 1 6 6 6 36 36 36 7 7 41 41 42 42 9 9 49 49 50 50 16 16 51 51 19 19 20 20 2 2 2 21 21 21 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 6 15 36 7 8 25 7 8 25 7 8 25 6 12 26 6 12 26 6 12 26 14 32 33 14 32 33 14 32 33 9 16 18 9 16 18 9 16 18 10 27 28 10 27 28 10 27 28 10 13 17 10 13 17 10 13 17 15 34 35 15 34 35 15 34 35 8 30 31 8 30 31 8 30 31 1 15 36 1 15 36 1 15 36 43 44 45 43 44 45 43 44 45 14 19 29 14 19 29 14 19 29 20 41 42 20 41 42 20 41 42 46 47 48 46 47 48 46 47 48 6 30 31 6 30 31 6 30 31 11 37 38 11 37 38 11 37 38 21 49 50 21 49 50 21 49 50 9 37 38 9 37 38 9 37 38 13 39 40 13 39 40 13 39 40 12 39 40 12 39 40 12 39 40 21 51 21 51 21 51 20 22 20 22 20 22 19 22 19 22 2 23 2 23 53 54 55 53 54 55 58.5992 -60.6952 179.5328 -179.7434 -54.0538 63.398 58.599 -175.7113 -58.2595 -60.7214 64.9682 -177.58 62.5552 -176.6131 -55.0543 -176.3236 -55.4919 66.0669 -56.1362 64.6955 -173.7456 -56.9608 -178.5608 65.2754 -176.4243 61.9758 -54.188 62.7268 -58.8732 -175.037 -57.7688 -174.2487 65.2118 176.6092 60.1294 -60.4101 59.0149 -57.465 -178.0044 50.8488 -71.6802 172.7523 175.7661 53.237 -62.3305 -66.5851 170.8859 55.3183 -65.4306 173.8574 56.8852 164.9208 44.2087 -72.7635 51.7087 -69.0034 174.0244 -159.7956 79.4019 -39.6449 -35.5635 -156.366 84.5872 78.4629 -42.3397 -161.3864 58.085 -63.8497 179.7774 168.9017 46.967 -69.4059 -66.342 171.7233 55.3504 -158.9147 -35.9214 86.2274 86.0506 -150.956 -28.8072 -38.9985 83.9948 -153.8564 -63.8709 55.8186 177.0579 56.9169 176.6065 -62.1542 -175.2354 -55.5459 65.6934 57.3314 -178.5667 -60.9897 175.0536 -60.8444 56.7326 -65.4971 58.6049 176.1819 161.2485 39.7669 -75.5429 44.239 -77.2427 167.4475 -76.8231 161.6953 46.3855 52.1065 171.9765 -67.9516 173.077 -67.0529 53.019 -68.5255 51.3446 171.4165 -52.9006 69.2462 -174.8251 69.757 -168.0961 -52.1675 -175.2886 -53.1418 62.7869 -57.1082 -178.74 64.926 177.953 56.3211 -60.0128 60.6784 -60.9535 -177.2874 47.2733 -74.4822 169.654 172.333 50.5775 -65.2863 -70.0739 168.1707 52.3068 56.0879 177.812 -66.1246 177.6954 -60.5805 55.4829 -66.2948 55.4293 171.4927 12.5001 133.6185 -108.4459 133.3809 -105.5007 12.4349 -107.8065 13.3119 131.2475 139.7544 18.0386 -98.8021 15.0839 -106.6318 136.5274 -107.0013 131.2829 14.4422 -16.0114 164.9159 106.4896 -72.5831 -139.2083 41.719 -16.5947 164.2051 105.7388 -73.4614 -138.1012 42.6985 0.8662 -179.9323 179.893 -0.9055 -169.5973 11.0118 11.1736 -168.2172 -125.7269 113.3708 -5.7228 53.6685 -67.2338 173.6726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 330 330 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20503 NPrTT= 102054 LenC2= 17956 LenP2D= 56574. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.06D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00218 0.00294 0.00439 0.00488 0.00498 0.00525 0.00545 0.00587 0.00715 0.00758 0.00960 0.01132 0.01266 0.01325 0.01555 0.01694 0.01910 0.02098 0.02506 0.02604 0.03019 0.03364 0.03469 0.03519 0.03613 0.03803 0.03911 0.04000 0.04220 0.04247 0.04383 0.04451 0.04611 0.04682 0.04748 0.04807 0.04816 0.04908 0.04929 0.05124 0.05240 0.05269 0.05277 0.05387 0.05445 0.05470 0.05516 0.05534 0.05591 0.05616 0.05731 0.05775 0.05839 0.06230 0.06878 0.07164 0.07202 0.07248 0.07296 0.07340 0.07426 0.07772 0.08034 0.08193 0.08218 0.08320 0.08528 0.09459 0.09795 0.10083 0.10175 0.10354 0.11147 0.11282 0.11967 0.12747 0.13442 0.14158 0.14533 0.15122 0.15514 0.15921 0.15980 0.16000 0.16000 0.16012 0.16015 0.16060 0.16145 0.16246 0.16314 0.16617 0.17743 0.18347 0.18989 0.19537 0.21174 0.21708 0.22431 0.23182 0.24710 0.24934 0.25058 0.25414 0.26167 0.26696 0.26845 0.26860 0.27510 0.27768 0.27858 0.28020 0.28206 0.28348 0.28680 0.28857 0.28945 0.29144 0.29972 0.31486 0.31635 0.31670 0.31791 0.31960 0.32188 0.32377 0.32487 0.32519 0.32628 0.32664 0.32747 0.32899 0.32921 0.32957 0.33004 0.33019 0.33038 0.33073 0.33139 0.33451 0.33498 0.33544 0.33591 0.33686 0.33862 0.34004 0.34037 0.34066 0.34095 0.34145 0.34183 0.34290 0.34322 0.35535 0.40990 0.51673 0.53085 0.86905 RFO step: Lambda=-2.08927851D-07. 1 2 3 0.00123702 0.00000230 0.00000000 0.00000228 0.00000055 0.00000055 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 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 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 2.77418 1.87272 2.39765 2.95922 2.91368 2.92515 2.09944 2.97800 2.94227 2.11136 2.94528 2.93402 2.10917 2.91941 2.95194 2.93123 2.96754 2.94870 2.93548 2.93560 2.09214 2.09141 2.92123 2.92649 2.10505 2.09893 2.09280 2.91550 2.09269 2.10056 2.95948 2.08633 2.09197 2.96234 2.08925 2.09556 2.09621 2.09349 2.08554 2.85001 2.10457 2.09570 2.08328 2.09075 2.09023 2.08741 2.08737 2.08616 2.87381 2.10050 2.09476 2.58574 2.07814 2.84454 2.88570 2.08951 2.09263 2.08015 1.89396 1.89782 1.92711 1.90613 1.94698 1.89977 1.88553 1.96401 1.96109 1.84101 1.98198 1.84346 1.85891 1.98439 2.08638 1.85197 1.81955 1.84446 1.86070 1.88684 1.73824 1.98264 2.01531 1.93099 1.90443 1.88799 1.91029 1.95723 1.87253 1.94059 1.89325 1.97782 1.92049 1.91112 1.90252 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-0.00048 -0.00089 -0.00088 -0.00089 -0.00094 -0.00093 -0.00094 -0.00129 -0.00129 -0.00161 -0.00115 -0.00116 -0.00148 -0.00119 -0.00119 -0.00151 -0.00501 -0.00468 -0.00474 -0.00460 -0.00427 -0.00434 -0.00470 -0.00437 -0.00443 0.00014 -0.00029 -0.00005 0.00019 -0.00024 0.00000 0.00011 -0.00032 -0.00008 0.00048 0.00078 0.00048 0.00052 0.00082 0.00052 0.00084 0.00114 0.00084 0.00051 0.00049 0.00044 0.00037 0.00036 0.00031 0.00022 0.00020 0.00015 0.00087 0.00093 0.00089 0.00088 0.00095 0.00090 0.00073 0.00080 0.00075 0.00009 0.00003 0.00003 0.00043 0.00036 0.00037 0.00020 0.00013 0.00013 -0.00016 -0.00013 -0.00013 -0.00055 -0.00052 -0.00052 -0.00032 -0.00029 -0.00028 -0.00023 -0.00019 -0.00021 -0.00018 -0.00014 -0.00016 -0.00017 -0.00013 -0.00015 -0.00137 -0.00173 -0.00156 -0.00138 -0.00174 -0.00157 -0.00145 -0.00181 -0.00164 0.00170 0.00223 0.00204 0.00165 0.00218 0.00199 0.00206 0.00260 0.00241 -0.00050 -0.00051 -0.00079 -0.00080 -0.00063 -0.00064 0.00021 0.00021 0.00020 0.00020 0.00020 0.00020 0.00013 0.00013 0.00014 0.00014 0.00036 0.00000 0.00036 0.00000 -0.00161 -0.00142 -0.00133 -0.00126 -0.00107 -0.00098 2.77413 1.87279 2.39765 2.95913 2.91361 2.92511 2.09954 2.97804 2.94222 2.11144 2.94504 2.93408 2.10932 2.91942 2.95202 2.93109 2.96741 2.94862 2.93546 2.93563 2.09211 2.09137 2.92124 2.92639 2.10511 2.09892 2.09271 2.91548 2.09264 2.10056 2.95947 2.08619 2.09200 2.96214 2.08934 2.09553 2.09621 2.09350 2.08556 2.84999 2.10457 2.09563 2.08327 2.09059 2.09023 2.08738 2.08736 2.08611 2.87370 2.10050 2.09477 2.58574 2.07813 2.84452 2.88568 2.08946 2.09260 2.08004 1.89397 1.89782 1.92701 1.90625 1.94699 1.89961 1.88565 1.96402 1.96123 1.84084 1.98200 1.84349 1.85884 1.98441 2.08628 1.85203 1.81951 1.84458 1.86067 1.88694 1.73790 1.98289 2.01520 1.93112 1.90438 1.88794 1.91037 1.95743 1.87250 1.94030 1.89333 1.97806 1.92042 1.91113 1.90245 1.89527 1.85211 1.96525 1.96145 1.84837 1.93849 1.87215 1.87097 1.93780 1.90037 1.93444 1.90548 1.91981 1.86417 1.95700 1.91876 1.89730 1.91963 1.90703 1.86148 1.81253 1.95910 1.93061 1.95484 1.94002 1.86821 2.02289 1.98726 1.79576 1.82468 1.90245 1.93155 1.95231 1.90711 1.91445 1.91915 1.91410 1.85413 1.85267 1.94355 1.95968 1.91533 1.93422 1.85934 1.99466 1.91443 1.92540 1.89240 1.89575 1.83403 1.95746 1.96052 1.91628 1.86704 1.87056 1.88828 1.93640 1.93280 1.96311 1.86752 1.87793 1.88226 1.96872 1.91432 1.89471 1.91980 1.92309 1.83855 2.17509 2.06102 2.04708 2.11049 2.10713 2.06555 2.12791 2.09536 2.05990 1.94679 1.92708 1.90750 1.86667 1.91522 1.89979 1.23758 -0.88022 -2.97135 3.12369 -0.89591 1.12233 0.98228 -3.03732 -1.01907 -1.08876 1.17483 -3.09011 1.00971 -3.11111 -1.01019 3.13901 -0.98180 1.11912 -1.06520 1.09717 -3.08510 -0.94603 -3.08725 1.16429 -3.05840 1.08356 -0.94809 1.13753 -1.00369 -3.03534 -0.97731 -3.01222 1.16872 3.05300 1.01810 -1.08415 1.02243 -1.01248 -3.11472 0.89303 -1.24195 3.01196 -3.13587 1.01234 -1.01694 -1.11432 3.03389 1.00461 -1.06406 3.10861 1.08652 2.91826 0.80774 -1.21435 0.96022 -1.15031 3.11079 -2.83378 1.33435 -0.75103 -0.59358 -2.70864 1.48916 1.35284 -0.76222 -2.84760 0.98692 -1.11142 3.12613 2.91485 0.81651 -1.22913 -1.19475 2.99010 0.94446 -2.91058 -0.70796 1.35785 1.35783 -2.72273 -0.65692 -0.82960 1.37302 -2.84436 -1.06679 1.03685 3.13878 1.05941 -3.12013 -1.01821 -2.98833 -0.88469 1.21723 0.96514 -3.11306 -1.07568 3.02442 -1.05378 0.98361 -1.19127 1.01371 3.05110 2.80336 0.67424 -1.33793 0.75871 -1.37041 2.90061 -1.33893 2.81514 0.80297 0.99891 3.07008 -1.10559 3.11510 -1.09692 1.01060 -1.11318 0.95798 3.06550 -0.94127 1.15403 -3.08894 1.20366 -2.98422 -0.94400 -3.06909 -0.97379 1.06643 -0.96905 -3.09830 1.15888 3.09687 0.96762 -1.05838 1.05757 -1.07168 -3.09768 0.81388 -1.33250 2.95031 3.03322 0.88685 -1.11353 -1.20995 2.92686 0.92649 0.94732 3.06965 -1.18081 3.08805 -1.07281 0.95992 -1.15736 0.96496 2.99768 0.13958 2.22339 -1.97642 2.25750 -1.94188 0.14149 -1.93672 0.14708 2.23046 2.58520 0.48302 -1.56569 0.36052 -1.74167 2.49281 -1.68537 2.49563 0.44692 -0.25747 2.88555 1.88367 -1.25650 -2.41539 0.72762 -0.26283 2.88396 1.88049 -1.25591 -2.38327 0.76352 -0.01672 3.11979 3.12346 -0.02321 3.12881 -0.01814 -0.00771 3.12852 -2.25740 1.95275 -0.13648 0.88946 -1.18359 3.01037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000015 0.009585 0.001237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.730873e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 22 23 23 23 13 52 22 4 5 11 24 7 8 25 6 12 26 10 13 17 9 16 18 10 27 28 14 19 29 30 31 14 32 33 15 34 35 15 36 37 38 39 40 20 41 42 43 44 45 46 47 48 21 49 50 21 51 22 23 53 54 55 1.468 0.991 1.2688 1.566 1.5419 1.5479 1.111 1.5759 1.557 1.1173 1.5586 1.5526 1.1161 1.5449 1.5621 1.5511 1.5704 1.5604 1.5534 1.5535 1.1071 1.1067 1.5458 1.5486 1.1139 1.1107 1.1075 1.5428 1.1074 1.1116 1.5661 1.104 1.107 1.5676 1.1056 1.1089 1.1093 1.1078 1.1036 1.5082 1.1137 1.109 1.1024 1.1064 1.1061 1.1046 1.1046 1.1039 1.5208 1.1115 1.1085 1.3683 1.0997 1.5053 1.527 1.1057 1.1074 1.1008 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 13 4 4 4 5 5 11 3 3 3 7 7 8 3 3 3 6 6 12 5 5 5 10 10 13 4 4 4 9 9 16 4 4 4 10 10 27 7 7 7 14 14 19 6 6 6 8 8 30 3 3 3 14 14 32 5 5 5 15 15 34 1 1 1 6 6 15 9 9 9 11 11 37 12 12 12 13 13 39 7 7 7 20 20 41 6 6 6 43 43 44 7 7 7 46 46 47 9 9 9 21 21 49 16 16 21 19 19 20 2 2 21 22 22 22 53 53 54 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 52 5 11 24 11 24 24 7 8 25 8 25 25 6 12 26 12 26 26 10 13 17 13 17 17 9 16 18 16 18 18 10 27 28 27 28 28 14 19 29 19 29 29 8 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 6 15 36 15 36 36 11 37 38 37 38 38 13 39 40 39 40 40 20 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 21 49 50 49 50 50 21 51 51 20 22 22 21 23 23 53 54 55 54 55 55 108.5158 108.7369 110.4151 109.213 111.5536 108.8488 108.0328 112.5293 112.362 105.4824 113.5591 105.6224 106.5077 113.6974 119.5407 106.1101 104.2528 105.6796 106.6105 108.1079 99.5939 113.5969 115.4689 110.6376 109.1158 108.174 109.4514 112.1409 107.2882 111.1877 108.475 113.3209 110.0361 109.4993 109.0062 108.5942 106.1219 112.609 112.3855 105.9009 111.0788 107.2549 107.1876 111.0179 108.8818 110.84 109.182 109.9997 106.8072 112.123 109.9344 108.7126 109.9915 109.2641 106.6527 103.8416 112.2531 110.6131 112.004 111.1614 107.0403 115.8973 113.8612 102.8696 104.5526 109.0166 110.6765 111.85 109.2722 109.6924 109.9598 109.6764 106.2315 106.166 111.3745 112.2604 109.7417 110.8152 106.5266 114.2944 109.6935 110.3054 108.4322 108.6203 105.0711 112.1594 112.327 109.8079 106.9576 107.178 108.1873 110.9454 110.7411 112.478 107.003 107.5956 107.8478 112.7983 109.6825 108.56 109.9981 110.1832 105.3407 124.6264 118.0751 117.2985 120.92 120.7248 118.3546 121.9204 120.0589 118.02 111.5459 110.4317 109.2874 106.95 109.7215 108.8471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 52 52 52 5 5 5 11 11 11 24 24 24 4 4 4 11 11 11 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 8 8 8 25 25 25 3 3 3 7 7 7 25 25 25 3 3 3 12 12 12 26 26 26 3 3 3 6 6 6 26 26 26 5 5 5 13 13 13 17 17 17 5 5 5 10 10 10 17 17 17 5 5 5 10 10 10 13 13 13 4 4 4 16 16 16 18 18 18 4 4 4 9 9 9 18 18 18 4 4 4 9 9 9 16 16 16 4 4 4 27 27 27 28 28 28 7 7 7 19 19 19 29 29 29 7 7 7 14 14 14 29 29 29 3 3 3 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 1 1 1 6 6 6 36 36 36 7 7 41 41 42 42 9 9 49 49 50 50 16 16 51 51 19 19 20 20 2 2 2 21 21 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 6 15 36 7 8 25 7 8 25 7 8 25 6 12 26 6 12 26 6 12 26 14 32 33 14 32 33 14 32 33 9 16 18 9 16 18 9 16 18 10 27 28 10 27 28 10 27 28 10 13 17 10 13 17 10 13 17 15 34 35 15 34 35 15 34 35 8 30 31 8 30 31 8 30 31 1 15 36 1 15 36 1 15 36 43 44 45 43 44 45 43 44 45 14 19 29 14 19 29 14 19 29 20 41 42 20 41 42 20 41 42 46 47 48 46 47 48 46 47 48 6 30 31 6 30 31 6 30 31 11 37 38 11 37 38 11 37 38 21 49 50 21 49 50 21 49 50 9 37 38 9 37 38 9 37 38 13 39 40 13 39 40 13 39 40 12 39 40 12 39 40 12 39 40 21 51 21 51 21 51 20 22 20 22 20 22 19 22 19 22 2 23 2 23 53 54 55 53 54 70.593 -50.7514 -170.5597 178.9709 -51.3447 64.2989 56.2752 -174.0405 -58.3969 -62.3775 67.3068 -177.0496 57.8415 -178.2559 -57.8788 179.8479 -56.2495 64.1275 -61.0389 62.8637 -176.7593 -54.2171 -176.9015 66.6948 -175.2504 62.0653 -54.3384 65.1527 -57.5316 -173.9354 -55.9747 -172.5678 66.9994 174.959 58.3659 -62.0669 58.6124 -57.9808 -178.4136 51.2072 -71.1169 172.6074 -179.6415 58.0345 -58.2412 -63.8156 173.8604 57.5847 -60.9624 178.0991 62.2333 167.199 46.2604 -69.6054 55.011 -65.9276 178.2067 -162.3999 76.4188 -43.0658 -34.0411 -155.2224 85.293 77.4749 -43.7064 -163.191 56.5733 -63.6532 179.1412 167.0593 46.8327 -70.3728 -68.4001 171.3734 54.1679 -166.6905 -40.4892 77.8913 77.8638 -155.9349 -37.5545 -47.4646 78.7367 -162.8828 -60.8357 59.6753 180.1101 60.9634 -178.5255 -58.0908 -170.9494 -50.4384 69.9963 55.2903 -178.3491 -61.629 173.2759 -60.3635 56.3566 -68.2611 58.0996 174.8197 160.5931 38.5863 -76.6853 43.4411 -78.5658 166.1626 -76.7631 161.2301 45.9585 57.2044 175.8743 -63.3711 178.4609 -62.8693 57.8853 -63.7931 54.8768 175.6314 -53.9808 66.0673 -177.0339 68.914 -171.0379 -54.1392 -175.8879 -55.8398 61.059 -55.5281 -177.5213 66.3974 177.4127 55.4195 -60.6618 60.5832 -61.41 -177.4913 46.6411 -76.3387 169.0478 173.8226 50.8427 -63.7707 -69.3067 167.7134 53.1 54.2908 175.8887 -67.6439 176.9427 -61.4594 55.0081 -66.3022 55.2957 171.7632 8.0758 127.4899 -113.1516 129.424 -111.1619 8.1966 -110.8831 8.531 127.8895 148.0239 27.5468 -89.8247 20.5618 -99.9153 142.7132 -96.6828 142.8401 25.4685 -14.7232 165.3588 107.9718 -71.9462 -138.3555 41.7264 -15.0711 165.2267 107.7327 -71.9695 -136.5626 43.7352 -0.9657 178.7434 178.9529 -1.338 179.2473 -1.0396 -0.4624 179.2507 -129.2468 111.9653 -7.7437 51.0346 -67.7533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.22349999999983 AuxInfo=1/0/N:23,18,17,14,11,12,15,20,8,16,10,19,22,21,9,3,5,4,13,7,6,2,1/CRV:8.3,13.3,14.3,22.1/rA:55OO1CCCCCCCCCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s7;s6s8;s3;s5;s1s6;s9s11;s12s13;s7;s6;s7;s9;s16;s19s20;s2s21;s22;s3;s4;s5;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s1;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7735739 0.1188600 0.1096863 -9.90493 -9.90188 -9.90077 -9.90053 -9.89874 -9.89748 -9.89714 -9.89409 -9.89341 -9.88947 -9.88903 -9.88740 -9.88709 -9.88704 -9.88648 -9.88510 -9.88509 -9.87965 -0.96469 -0.93387 -0.79464 -0.77565 -0.73854 -0.71874 -0.70214 -0.68776 -0.67468 -0.65724 -0.64473 -0.62356 -0.61646 -0.61059 -0.57486 -0.55278 -0.54717 -0.52591 -0.50889 -0.50609 -0.48466 -0.47502 -0.45073 -0.44166 -0.43441 -0.42937 -0.41676 -0.41341 -0.40731 -0.40383 -0.39781 -0.38396 -0.38145 -0.37769 -0.36984 -0.36471 -0.36367 -0.35535 -0.35114 -0.34911 -0.34788 -0.34353 -0.33877 -0.33157 -0.32616 -0.32152 -0.31553 -0.30808 -0.30667 -0.30347 -0.30023 -0.29401 -0.28954 -0.28864 -0.27753 -0.27307 -0.26735 -0.26626 -0.25816 -0.23826 -0.23318 -0.21945 -0.20301 -0.19024 -0.07475 0.03147 0.04318 0.06427 0.07330 0.07655 0.07763 0.08644 0.08700 0.09796 0.09806 0.10251 0.11093 0.11516 0.11776 0.12292 0.12414 0.12851 0.12908 0.13577 0.13785 0.14269 0.14380 0.14687 0.14924 0.15551 0.15648 0.16314 0.16653 0.17132 0.17280 0.17500 0.17783 0.18457 0.19318 0.19506 0.20126 0.20290 0.20496 0.20760 0.21093 0.22000 0.22134 0.22616 0.22985 0.23257 0.23607 0.24234 0.24580 0.24695 0.25671 0.25945 0.26111 0.26644 0.27753 0.28088 0.28384 0.29081 0.29772 0.30279 0.30467 0.31166 0.31552 0.32604 0.32887 0.33383 0.34181 0.34851 0.35365 0.36169 0.36960 0.37203 0.37516 0.37910 0.38221 0.39295 0.39857 0.40284 0.40744 0.41468 0.41852 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 -1.5570 -3.1533 -1.5469 3.8419 -180.1453 -142.0891 -136.4209 -6.4328 -0.0184 -1.3422 -27.2602 10.7960 16.4642 -6.4328 -0.0184 -1.3422 -39.6469 8.6645 29.3094 16.5704 -145.4421 -67.6380 -10.7661 2.2213 9.3411 1.6114 -12800.4512 -1592.3523 -628.5503 -276.7887 80.4665 17.3579 -3.7964 61.5789 8.8136 -2198.4362 -1786.6745 -363.3818 -71.3171 36.2036 -14.4053 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:23,18,17,14,11,12,15,20,8,16,10,19,22,21,9,3,5,4,13,7,6,2,1/CRV:8.3,13.3,14.3,22.1/rA:55OO1CCCCCCCCCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s7;s6s8;s3;s5;s1s6;s9s11;s12s13;s7;s6;s7;s9;s16;s19s20;s2s21;s22;s3;s4;s5;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s1;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7553827 0.1156218 0.1064154 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= 275 275 275 276 276 MxSgAt= 55 MxSgA2= 55. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F 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= 20503 NPrTT= 102054 LenC2= 17839 LenP2D= 56108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.53D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 275 276 278 279 279 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -967.994308671403 -968.105558605918 -0.111249934515 -968.464523012006 -0.358964406088 -968.488277370650 -0.023754358645 -968.550246224267 -0.061968853616 -968.551939991001 -0.001693766734 -968.552084780460 -0.000144789459 -968.552179394209 -0.000094613749 -968.552183188951 -0.000003794742 -968.552493530802 -0.000310341850 -968.552504820419 -0.000011289617 -968.552504173028 0.000000647392 -968.552504942959 -0.000000769931 -968.552504973016 -0.000000030057 -968.552504974333 -0.000000001316 -968.552504974538 -0.000000000206 -968.552504974552 -0.000000000014 -968.552504975 17 9.643370280789e+02 -6.445112144699e+03 2.416032792556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281496 IEndB= 281496 NGot= 939524096 MDV= 939345971 LenX= 939345971 LenY= 939259094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.12576013e-01 -1.24059765e+00 -6.08597653e-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 8 8 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 -0.022521191 0.023484188 0.000362972 0.044341821 0.058934113 0.024119261 -0.002263655 -0.002416606 0.008305247 0.001060887 -0.000379697 -0.004765065 -0.000344006 0.003162974 -0.005975559 -0.000601870 -0.001757583 0.018037162 0.001217259 0.003405240 0.011521875 0.002622802 0.006767704 -0.000346792 0.003474943 -0.004014488 -0.002463104 -0.004095222 0.005959689 -0.001516519 -0.002352957 -0.004856541 -0.005371438 0.003254936 -0.007515427 0.001395052 0.006548227 -0.002432556 0.002801552 0.000733739 -0.004173851 0.003954723 -0.002505426 -0.007010000 0.005433211 -0.008420738 0.001201789 -0.002136929 0.002899382 -0.001923611 -0.000356693 0.001807329 -0.002343908 -0.002500981 -0.005091381 -0.003702704 0.000637048 -0.007853914 0.019679578 0.005447237 0.011141024 -0.013608209 -0.003276344 -0.033559448 -0.039592963 -0.018027241 0.011914834 -0.009599981 -0.005176377 -0.000711305 -0.001613518 0.004914185 0.000232625 -0.001418992 -0.002380725 -0.000961099 0.002197982 -0.004547840 -0.001378922 0.000792904 0.003154414 0.000330724 0.000406372 0.000141778 -0.000729130 0.000479896 -0.003975937 0.000187251 -0.002749203 0.002540822 -0.000107573 0.001808981 -0.001159144 -0.001062188 -0.000832718 -0.000862840 0.000367589 0.002121175 0.002730969 0.000876275 -0.002518449 0.000989325 0.001172150 0.000075891 -0.003502327 0.006448997 -0.003998372 -0.001804954 0.001983893 -0.000979853 0.000837958 -0.000015279 0.000364188 -0.000880853 -0.002316701 0.001280979 -0.002467948 -0.001011654 -0.000443189 0.001769365 -0.001174288 0.000195545 0.000687770 0.001267017 0.000162801 0.000742295 0.001270840 0.000397482 -0.002881208 -0.003679987 -0.006372124 -0.003903251 -0.002617652 0.005480605 -0.001187640 -0.000668636 0.004170667 -0.001893174 0.005399425 0.001086783 -0.001750052 -0.001669864 -0.003507145 -0.003878144 -0.001063017 -0.002400642 -0.000457953 -0.000598689 -0.000068351 -0.000873320 0.005778909 -0.002045817 -0.000233571 0.000139640 -0.005139461 -0.009549524 -0.004692777 -0.002349266 -0.004473346 -0.002909553 -0.005029384 0.002676536 0.000505603 0.003177084 0.001376037 0.058934113 0.008900957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -968.566512040562 -968.566537613381 -0.000025572819 -968.566536726663 0.000000886718 -968.566537821923 -0.000001095260 -968.566537875064 -0.000000053140 -968.566537882321 -0.000000007258 -968.566537883120 -0.000000000798 -968.566537883240 -0.000000000121 -968.566537883246 -0.000000000006 -968.566537883 9 9.634151244622e+02 -6.396371759220e+03 2.392210177204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281496 IEndB= 281496 NGot= 939524096 MDV= 939345971 LenX= 939345971 LenY= 939259094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.753603 -18.740864 -9.980222 -9.941997 -9.914534 -9.911359 -9.910331 -9.904247 -9.903196 -9.902942 -9.902301 -9.900443 -9.897943 -9.896768 -9.895326 -9.894373 -9.893413 -9.893165 -9.891694 -9.889922 -9.888121 -9.886369 -9.882857 -0.934849 -0.921732 -0.790169 -0.773274 -0.735215 -0.715580 -0.699261 -0.686762 -0.670520 -0.654086 -0.642544 -0.621106 -0.615456 -0.609090 -0.576005 -0.552372 -0.546452 -0.524231 -0.508815 -0.505946 -0.482959 -0.473573 -0.447313 -0.438800 -0.430417 -0.426178 -0.413809 -0.410440 -0.404101 -0.402669 -0.391687 -0.384657 -0.381349 -0.375651 -0.367601 -0.363752 -0.362001 -0.354787 -0.351435 -0.348702 -0.344738 -0.342301 -0.336404 -0.328667 -0.324281 -0.323194 -0.309388 -0.307892 -0.306759 -0.303527 -0.299475 -0.294472 -0.290293 -0.287464 -0.278526 -0.271927 -0.269378 -0.266003 -0.261988 -0.244362 -0.237371 -0.218947 -0.207272 -0.191577 -0.084127 0.023688 0.039352 0.064384 0.071034 0.073179 0.075507 0.084504 0.085612 0.095074 0.098220 0.102223 0.109618 0.112030 0.115931 0.119246 0.122353 0.127963 0.128436 0.132230 0.134648 0.137274 0.141145 0.144007 0.147227 0.150336 0.153365 0.157537 0.163706 0.166485 0.169566 0.170632 0.175520 0.180370 0.186455 0.189712 0.195638 0.198896 0.201147 0.203621 0.208046 0.210647 0.215424 0.220305 0.223081 0.227172 0.230706 0.235171 0.236989 0.242847 0.246584 0.253133 0.256289 0.262813 0.267380 0.273060 0.279672 0.288356 0.290026 0.294627 0.299324 0.308533 0.312480 0.313415 0.319993 0.324389 0.336351 0.340392 0.343342 0.354818 0.361340 0.364346 0.367708 0.369080 0.373891 0.381283 0.386396 0.393643 0.398536 0.403756 0.410312 0.420579 0.423341 0.428992 0.435040 0.443979 0.446752 0.449146 0.455334 0.462510 0.469876 0.481736 0.488654 0.495387 0.502581 0.504838 0.513809 0.523425 0.527073 0.536893 0.542561 0.553737 0.560613 0.570399 0.574249 0.580366 0.586525 0.590692 0.597372 0.609650 0.613641 0.640271 0.651550 0.664925 0.694511 0.705250 0.733853 0.762399 0.773466 0.784636 0.791080 0.805773 0.818812 0.827515 0.846030 0.860668 0.866798 0.871777 0.891765 0.898031 0.902524 0.915852 0.929926 0.939251 0.964818 0.968038 0.974277 0.991683 0.997759 1.006242 1.008522 1.023660 1.037555 1.039246 1.051167 1.054472 1.072732 1.081436 1.088861 1.095664 1.100862 1.108150 1.113309 1.119103 1.121368 1.135622 1.148408 1.159601 1.168772 1.179593 1.184623 1.194968 1.208689 1.232772 1.235236 1.243157 1.249376 1.273984 1.285339 1.302476 1.324743 1.329609 1.347375 1.375808 1.412884 1.457327 1.471373 1.477932 1.551372 1.590330 1.650685 1.674706 1.678393 1.798179 22.380940 22.475855 22.538392 22.573003 22.599478 22.602675 22.612431 22.622729 22.635573 22.638810 22.660932 22.673714 22.680608 22.702191 22.706320 22.717997 22.728014 22.750050 22.750562 22.772559 22.788570 41.553301 41.557537 29.117846 29.117301 15.956939 15.959358 15.959192 15.953839 15.955067 15.957849 15.957853 15.955573 15.955648 15.957787 15.956970 15.956374 15.957395 15.954651 15.957397 15.956933 15.956857 15.956840 15.956937 15.955860 15.955468 2.617235 2.518059 1.290131 1.359981 1.450043 1.339245 1.429739 1.478835 1.439323 1.452584 1.454271 1.429544 1.400871 1.433056 1.472040 1.345019 1.401761 1.438327 1.383086 1.515760 1.085026 1.311213 1.139180 1.142347 1.203088 1.077799 1.198061 1.074293 1.150021 1.081559 1.062954 1.162953 1.164407 1.138670 1.220873 1.435967 1.042375 1.202325 1.207746 1.197258 1.092276 1.633792 1.121224 1.209075 1.215662 1.363674 1.370328 1.252567 1.545707 1.303792 1.431295 1.394756 1.225498 1.382219 1.261639 1.321763 1.489888 1.213085 1.589672 1.633720 1.516045 1.404542 2.138720 2.323667 1.730193 1.707535 1.354244 1.103960 1.252527 1.107882 1.129222 1.128560 1.077963 1.152508 1.101705 1.118708 1.075243 1.151836 1.183434 1.303082 1.143794 1.055733 1.101116 1.316111 1.107954 1.246552 1.133360 1.252453 1.288143 1.357077 1.155235 1.313112 1.294514 1.344230 1.420527 1.239373 1.279967 1.446975 1.393075 1.377613 1.231416 1.294325 1.364757 1.436144 1.480191 1.281933 1.379866 1.539786 1.494010 1.295463 1.463090 1.617949 1.543172 1.395281 1.541668 1.388905 1.376025 1.561876 1.416063 1.572203 1.768176 1.582465 1.496468 1.739235 1.511722 1.390263 1.401914 1.672814 1.730333 1.922236 1.501056 1.690835 1.950875 1.840998 1.919664 1.960371 1.800673 1.834253 1.981080 1.855660 2.057262 2.330772 2.075719 2.075518 2.042187 1.978935 2.244586 2.468610 1.840373 2.480664 2.068498 2.419256 2.328552 2.026220 1.777713 2.146053 1.869599 2.125866 2.259087 1.974064 2.169677 2.159240 2.447030 2.142883 2.015970 2.084051 1.968052 2.058768 1.934369 2.215508 1.960559 2.171493 2.142155 1.961604 2.382984 2.126769 2.351312 2.136120 2.141002 2.244909 2.136446 2.171603 2.377823 2.288378 2.406888 2.364348 2.348357 2.380333 2.432010 2.730168 2.894026 2.576367 2.779789 2.987016 2.891614 2.668451 2.891115 2.759173 3.007136 3.016136 2.870268 2.973052 2.936119 2.968080 3.061842 2.986701 2.862879 2.752126 2.712936 2.810095 2.918205 2.840695 2.988167 2.831919 2.737611 2.789426 2.746590 2.714737 2.763184 2.694629 2.887481 2.737355 2.693485 2.773306 2.720345 2.784478 2.767576 2.781600 2.749492 2.774553 2.776241 2.809065 2.774593 2.733524 2.880951 2.795007 2.834738 2.942734 2.875488 3.077152 3.024471 3.156104 3.159551 3.183700 3.491614 3.881249 4.365825 4.907338 57.417251 57.419892 57.416121 57.409034 57.412800 57.407220 57.411491 57.393764 57.406113 57.397372 57.407094 57.395296 57.400609 57.379257 57.374363 57.390462 57.383580 57.396245 57.398371 57.394352 57.399460 105.844996 105.845065 9.634151244622D+02 PT8679.600S 2017-12-15T23:01:48.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13226 0.85952 0.94217 0.89054 1.18478 1.25822 1.02913 0.41998 0.47686 0.23189 1.13244 0.85924 0.97278 0.83988 1.26995 1.13411 1.00181 0.35802 0.28363 0.33718 1.17429 0.81391 0.71805 0.58885 0.87118 0.86372 0.89503 0.01188 0.03710 0.09953 1.17434 0.81392 0.71643 0.62022 0.86283 0.86268 0.88456 0.01964 0.04666 0.16972 1.17432 0.81391 0.71465 0.63965 0.87652 0.85463 0.88782 0.04750 0.03875 0.12404 1.17434 0.81388 0.72086 0.49918 0.86488 0.87170 0.84960 -0.07166 -0.01927 -0.14552 1.17434 0.81384 0.71451 0.56804 0.86466 0.85775 0.85508 -0.00896 -0.06052 -0.20559 1.17424 0.81409 0.71667 0.66134 0.87367 0.88777 0.91070 0.09740 0.18820 0.22155 1.17432 0.81399 0.71741 0.58922 0.85854 0.86683 0.89197 -0.01321 0.01652 0.18248 1.17427 0.81410 0.71969 0.66235 0.86737 0.89710 0.90482 0.10616 0.16780 0.23219 1.17426 0.81411 0.71913 0.65952 0.87628 0.89208 0.90305 0.09365 0.17930 0.21514 1.17426 0.81416 0.72009 0.64336 0.85485 0.90044 0.91831 0.08440 0.17622 0.28260 1.17446 0.81394 0.73924 0.58517 0.80413 0.85267 0.88646 0.06425 0.09706 0.22319 1.17426 0.81412 0.71862 0.65395 0.87624 0.88972 0.90458 0.09804 0.17234 0.19670 1.17428 0.81414 0.72280 0.61849 0.88527 0.86135 0.92149 0.13701 0.09981 0.24086 1.17424 0.81406 0.72050 0.68716 0.87887 0.90386 0.90649 0.05234 0.16901 0.23413 1.17418 0.81423 0.71912 0.73940 0.92913 0.92549 0.88116 0.30702 0.25283 0.15712 1.17418 0.81417 0.71888 0.74549 0.93079 0.92651 0.87833 0.26443 0.25264 0.16180 1.17422 0.81403 0.71664 0.70759 0.88651 0.89260 0.91279 0.11368 0.15836 0.22805 1.17442 0.81389 0.74974 0.59791 0.91985 0.95151 0.71935 0.12528 0.12828 0.20483 1.17435 0.81387 0.75084 0.39671 0.90016 0.91438 0.79702 -0.11188 -0.17280 0.19868 1.17456 0.81380 0.79307 0.33584 0.92623 0.85824 0.71170 0.11659 0.08452 0.14529 1.17417 0.81421 0.72825 0.70687 0.93170 0.90724 0.91535 0.23382 0.18239 0.20220 0.51781 0.23527 0.51394 0.26914 0.51366 0.26546 0.51761 0.27135 0.51845 0.25317 0.51367 0.25034 0.51589 0.27418 0.51488 0.26564 0.51757 0.26494 0.51571 0.27461 0.51853 0.26221 0.51817 0.25843 0.51882 0.22787 0.51586 0.28393 0.51591 0.28283 0.51487 0.26943 0.51656 0.25770 0.50817 0.25852 0.51182 0.25997 0.51615 0.23726 0.51721 0.25153 0.51351 0.25264 0.51628 0.26026 0.51558 0.24171 0.51764 0.26085 0.51200 0.26491 0.51315 0.27154 0.51164 0.23009 0.49526 0.16989 0.50969 0.25535 0.50860 0.25591 0.50673 0.23599 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O 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 -0.425349 -0.189040 -0.073540 -0.170991 -0.171792 0.442023 0.426839 -0.545650 -0.098063 -0.545862 -0.526530 -0.568683 -0.240559 -0.498570 -0.475517 -0.540673 -0.899679 -0.867217 -0.604465 -0.385035 0.338663 0.040148 -0.796192 0.246917 0.216920 0.220883 0.211037 0.228374 0.235990 0.209927 0.219480 0.217495 0.209684 0.219269 0.223394 0.253306 0.200212 0.201263 0.215702 0.225745 0.233309 0.228211 0.246585 0.231258 0.233852 0.223462 0.242709 0.221506 0.223084 0.215311 0.258266 0.334843 0.234963 0.235492 0.257284 0.00000 -9.91136 -9.91033 -9.90425 -9.90320 -9.90294 -9.90230 -9.90044 -9.89794 -9.89677 -9.89533 -9.89437 -9.89341 -9.89317 -9.89169 -9.88992 -9.88812 -9.88637 -9.88286 -0.93485 -0.92173 -0.79017 -0.77327 -0.73522 -0.71558 -0.69926 -0.68676 -0.67052 -0.65409 -0.64254 -0.62111 -0.61546 -0.60909 -0.57600 -0.55237 -0.54645 -0.52423 -0.50882 -0.50595 -0.48296 -0.47357 -0.44731 -0.43880 -0.43042 -0.42618 -0.41381 -0.41044 -0.40410 -0.40267 -0.39169 -0.38466 -0.38135 -0.37565 -0.36760 -0.36375 -0.36200 -0.35479 -0.35144 -0.34870 -0.34474 -0.34230 -0.33640 -0.32867 -0.32428 -0.32319 -0.30939 -0.30789 -0.30676 -0.30353 -0.29947 -0.29447 -0.29029 -0.28746 -0.27853 -0.27193 -0.26938 -0.26600 -0.26199 -0.24436 -0.23737 -0.21895 -0.20727 -0.19158 -0.08413 0.02369 0.03935 0.06438 0.07103 0.07318 0.07551 0.08450 0.08561 0.09507 0.09822 0.10222 0.10962 0.11203 0.11593 0.11925 0.12235 0.12796 0.12844 0.13223 0.13465 0.13727 0.14115 0.14401 0.14723 0.15034 0.15337 0.15754 0.16371 0.16648 0.16957 0.17063 0.17552 0.18037 0.18645 0.18971 0.19564 0.19890 0.20115 0.20362 0.20805 0.21065 0.21542 0.22030 0.22308 0.22717 0.23071 0.23517 0.23699 0.24285 0.24658 0.25313 0.25629 0.26281 0.26738 0.27306 0.27967 0.28836 0.29003 0.29463 0.29932 0.30853 0.31248 0.31342 0.31999 0.32439 0.33635 0.34039 0.34334 0.35482 0.36134 0.36435 0.36771 0.36908 0.37389 0.38128 0.38640 0.39364 0.39854 0.40376 0.41031 0.42058 0.42334 0.42899 0.43504 0.44398 0.44675 0.44915 0.45533 0.46251 0.46988 0.48174 0.48865 0.49539 0.50258 0.50484 0.51381 0.52343 0.52707 0.53689 0.54256 0.55374 0.56061 0.57040 0.57425 0.58037 0.58652 0.59069 0.59737 0.60965 0.61364 0.64027 0.65155 0.66492 0.69451 0.70525 0.73385 0.76240 0.77347 0.78464 0.79108 0.80577 0.81881 0.82751 0.84603 0.86067 0.86680 0.87178 0.89177 0.89803 0.90252 0.91585 0.92993 0.93925 0.96482 0.96804 0.97428 0.99168 0.99776 1.00624 1.00852 1.02366 1.03755 1.03925 1.05117 1.05447 1.07273 1.08144 1.08886 1.09566 1.10086 1.10815 1.11331 1.11910 1.12137 1.13562 1.14841 1.15960 1.16877 1.17959 1.18462 1.19497 1.20869 1.23277 1.23524 1.24316 1.24938 1.27398 1.28534 1.30248 1.32474 1.32961 1.34738 1.37581 1.41288 1.45733 1.47137 1.47793 1.55137 1.59033 1.65068 1.67471 1.67839 1.79818 22.38094 22.47585 22.53839 22.57300 22.59948 22.60268 22.61243 22.62273 22.63557 22.63881 22.66093 22.67371 22.68061 22.70219 22.70632 22.71800 22.72801 22.75005 22.75056 22.77256 22.78857 41.55330 41.55754 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75360 -18.74086 -9.98022 -9.94200 -9.91453 -9.91136 -9.91033 -9.90425 -9.90320 -9.90294 -9.90230 -9.90044 -9.89794 -9.89677 -9.89533 -9.89437 -9.89341 -9.89317 -9.89169 -9.88992 -9.88812 -9.88637 -9.88286 -0.93485 -0.92173 -0.79017 -0.77327 -0.73522 -0.71558 -0.69926 -0.68676 -0.67052 -0.65409 -0.64254 -0.62111 -0.61546 -0.60909 -0.57600 -0.55237 -0.54645 -0.52423 -0.50882 -0.50595 -0.48296 -0.47357 -0.44731 -0.43880 -0.43042 -0.42618 -0.41381 -0.41044 -0.40410 -0.40267 -0.39169 -0.38466 -0.38135 -0.37565 -0.36760 -0.36375 -0.36200 -0.35479 -0.35144 -0.34870 -0.34474 -0.34230 -0.33640 -0.32867 -0.32428 -0.32319 -0.30939 -0.30789 -0.30676 -0.30353 -0.29947 -0.29447 -0.29029 -0.28746 -0.27853 -0.27193 -0.26938 -0.26600 -0.26199 -0.24436 -0.23737 -0.21895 -0.20727 -0.19158 -0.08413 0.02369 0.03935 0.06438 0.07103 0.07318 0.07551 0.08450 0.08561 0.09507 0.09822 0.10222 0.10962 0.11203 0.11593 0.11925 0.12235 0.12796 0.12844 0.13223 0.13465 0.13727 0.14115 0.14401 0.14723 0.15034 0.15337 0.15754 0.16371 0.16648 0.16957 0.17063 0.17552 0.18037 0.18645 0.18971 0.19564 0.19890 0.20115 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0.87983 0.88753 0.91343 0.11700 0.16054 0.23030 1.17446 0.81390 0.75173 0.61102 0.91546 0.94241 0.70788 0.11545 0.12432 0.20734 1.17440 0.81392 0.74911 0.42986 0.88835 0.90501 0.79066 -0.12105 -0.17116 0.20593 1.17467 0.81384 0.79092 0.38034 0.91200 0.86659 0.66816 0.11020 0.06055 0.17674 1.17421 0.81425 0.72678 0.71706 0.92879 0.89231 0.91336 0.22854 0.18108 0.20650 0.51822 0.24477 0.51405 0.30028 0.51558 0.27138 0.51730 0.26660 0.51787 0.25967 0.51561 0.26079 0.51363 0.29046 0.51369 0.26326 0.51646 0.26763 0.51360 0.28638 0.51679 0.26711 0.51583 0.25961 0.52005 0.23582 0.51432 0.29031 0.51463 0.28474 0.51342 0.27836 0.51512 0.25981 0.50715 0.26193 0.51091 0.26032 0.51389 0.24699 0.51308 0.26252 0.50974 0.25881 0.51268 0.26627 0.51208 0.24781 0.51389 0.26632 0.51111 0.26440 0.51293 0.27083 0.50881 0.23276 0.49039 0.18007 0.50689 0.25899 0.50432 0.25974 0.50617 0.23772 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O 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 -0.432975 -0.227195 -0.109821 -0.120220 -0.154163 0.431887 0.396278 -0.539347 -0.084033 -0.527361 -0.502176 -0.545530 -0.234904 -0.485106 -0.474047 -0.534444 -0.869109 -0.848115 -0.611088 -0.363981 0.334971 0.046002 -0.782867 0.237005 0.185670 0.213040 0.216106 0.222468 0.223602 0.195901 0.223047 0.215913 0.200018 0.216092 0.224557 0.244134 0.195366 0.200630 0.208213 0.225075 0.230927 0.228772 0.239117 0.224402 0.231456 0.221042 0.240110 0.219789 0.224494 0.216244 0.258432 0.329538 0.234122 0.235947 0.256113 0.00000 -8.09664493e-01 -1.41761969e+00 -5.16070796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0580 -3.6032 -1.3117 4.3519 -178.3546 -142.9520 -138.0988 -7.7965 5.0610 -1.8632 -25.2195 10.1831 15.0364 -7.7965 5.0610 -1.8632 -90.8063 3.1853 34.8407 12.2808 -162.3983 -64.4571 -2.5343 -0.7827 9.0910 10.5817 -12943.5996 -1641.3763 -626.8774 -381.4961 346.3965 11.3278 -6.1014 81.0087 11.2131 -2307.4126 -1894.0678 -371.1897 -96.1892 55.5547 -5.0117 0 -968.5665379 3.414E-9 3.384E-5 -18.7500909,7.570921,11.1791699,-5.7965048,3.7627182,-1.3852405 C01 [X(C21H32O2)] -0.8096645 -1.4176197 -0.5160708 @ 0.000024201 0.000078018 0.000011074 0.000073269 0.000056120 0.000036120 -0.000001342 0.000027626 0.000080354 -0.000005457 -0.000019471 -0.000076923 0.000006758 0.000033870 -0.000076757 0.000039865 -0.000012401 -0.000033962 0.000002888 0.000002900 0.000038416 0.000037988 -0.000006174 0.000059725 0.000043513 0.000025712 -0.000023770 -0.000039982 0.000048228 -0.000013007 -0.000007555 -0.000022308 -0.000003350 0.000005977 0.000000671 0.000074138 0.000047242 -0.000012418 -0.000002968 -0.000009017 0.000011215 -0.000002599 -0.000048838 -0.000014406 -0.000053567 -0.000004257 -0.000003301 -0.000028427 -0.000055071 -0.000070166 -0.000029688 0.000016786 -0.000027348 -0.000024982 -0.000021530 0.000030206 -0.000013429 -0.000080262 0.000040473 0.000006851 0.000053442 -0.000060979 -0.000006448 -0.000157857 -0.000117559 -0.000035390 0.000109910 -0.000008200 -0.000006826 -0.000024296 -0.000002538 -0.000032816 -0.000016872 -0.000004885 0.000033625 -0.000002458 -0.000006827 0.000058270 0.000000216 0.000005674 0.000017590 -0.000011794 -0.000009433 -0.000013830 -0.000004422 0.000005903 0.000024067 0.000021657 0.000009511 -0.000008408 0.000015232 -0.000028977 0.000001399 0.000015267 0.000015313 -0.000005325 -0.000013566 0.000009726 -0.000008084 -0.000014967 0.000046434 -0.000038913 -0.000012219 0.000015030 -0.000017659 0.000018101 -0.000014931 0.000028599 -0.000013731 0.000007921 0.000004260 -0.000008788 -0.000003209 0.000001433 0.000029650 0.000005171 0.000009968 -0.000015629 0.000033303 0.000012221 0.000010399 -0.000020416 0.000002723 0.000030894 -0.000017870 0.000009193 -0.000000913 0.000031872 0.000019617 0.000023114 0.000060488 0.000023061 0.000001823 0.000008492 -0.000002431 0.000023113 -0.000018622 0.000004531 -0.000005253 -0.000010307 -0.000002871 0.000020601 0.000014266 0.000014349 -0.000002375 -0.000013912 0.000007605 -0.000001111 -0.000017473 0.000007932 0.000040733 -0.000034564 -0.000006409 -0.000037220 -0.000028315 -0.000036730 -0.000024708 -0.000004323 0.000019189 -0.000016988 0.000004392 -0.000010292 -0.000054164 -0.000017204 0.000009548 284.22349999999983 AuxInfo=1/0/N:23,18,17,14,11,12,15,20,8,16,10,19,22,21,9,3,5,4,13,7,6,2,1/CRV:8.3,13.3,14.3,22.1/rA:55OO1CCCCCCCCCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s7;s6s8;s3;s5;s1s6;s9s11;s12s13;s7;s6;s7;s9;s16;s19s20;s2s21;s22;s3;s4;s5;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s1;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000236665 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H32O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:23,18,17,14,11,12,15,20,8,16,10,19,22,21,9,3,5,4,13,7,6,2,1/CRV:8.3,13.3,14.3,22.1/rA:55OO1CCCCCCCCCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s7;s6s8;s3;s5;s1s6;s9s11;s12s13;s7;s6;s7;s9;s16;s19s20;s2s21;s22;s3;s4;s5;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s1;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16569.inp" -scrdir="/scratch/" chk=000236665-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000236665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 16 16 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 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000039 0.021598 0.005664 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.799326e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2072.1799088820 294 680 294 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C21H32O2 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 0 284.22349999999983 AuxInfo=1/0/N:23,18,17,14,11,12,15,20,8,16,10,19,22,21,9,3,5,4,13,7,6,2,1/CRV:8.3,13.3,14.3,22.1/rA:55OO1CCCCCCCCCCCCCCCCCC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s4;s7;s6s8;s3;s5;s1s6;s9s11;s12s13;s7;s6;s7;s9;s16;s19s20;s2s21;s22;s3;s4;s5;s8;s8;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s1;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7553827 0.1156218 0.1064154 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= 20503 NPrTT= 102054 LenC2= 17839 LenP2D= 56108. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.53D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 274 274 274 274 274 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -968.029897928600 -968.106045973106 -0.076148044506 -968.431120730413 -0.325074757307 -965.219383409562 3.211737320851 -968.165284103951 -2.945900694389 -968.547996065189 -0.382711961238 -968.562502755031 -0.014506689842 -968.565937342059 -0.003434587028 -968.566527815437 -0.000590473378 -968.566535653781 -0.000007838344 -968.566536565116 -0.000000911335 -968.566547150989 -0.000010585873 -968.566546767690 0.000000383298 -968.566547235654 -0.000000467964 -968.566547279354 -0.000000043699 -968.566547281649 -0.000000002296 -968.566547281758 -0.000000000109 -968.566547281793 -0.000000000035 -968.566547281827 -0.000000000034 -968.566547282 19 9.634150988727e+02 -6.396371762975e+03 2.392210207939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281992 IEndB= 281992 NGot= 939524096 MDV= 939345475 LenX= 939345475 LenY= 939258598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523248 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 3.03D+02 1.05D+01. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 8.78D+01 2.75D+00. 165 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 9.67D-02 3.75D-02. 165 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 3.82D-05 3.60D-04. 74 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 2.88D-09 6.31D-06. 3 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 2.31D-13 3.98D-08. 1 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 4.13D-16 1.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 738 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.901 6.028 210.980 0.511 3.341 166.727 402.691 17.419 381.807 2.257 15.596 319.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11059.900S 2017-12-15T23:48:46.000+01:00 -18.75361 -18.74086 -9.98022 -9.94200 -9.91453 -9.91136 -9.91033 -9.90425 -9.90320 -9.90294 -9.90230 -9.90044 -9.89794 -9.89677 -9.89532 -9.89437 -9.89341 -9.89317 -9.89169 -9.88992 -9.88812 -9.88637 -9.88285 -0.93485 -0.92173 -0.79017 -0.77327 -0.73521 -0.71558 -0.69926 -0.68676 -0.67052 -0.65409 -0.64254 -0.62111 -0.61546 -0.60909 -0.57600 -0.55237 -0.54645 -0.52423 -0.50882 -0.50595 -0.48296 -0.47357 -0.44731 -0.43880 -0.43042 -0.42618 -0.41381 -0.41044 -0.40410 -0.40267 -0.39169 -0.38466 -0.38135 -0.37565 -0.36760 -0.36375 -0.36200 -0.35479 -0.35144 -0.34870 -0.34474 -0.34230 -0.33640 -0.32867 -0.32428 -0.32319 -0.30939 -0.30789 -0.30676 -0.30353 -0.29947 -0.29447 -0.29029 -0.28746 -0.27853 -0.27193 -0.26938 -0.26600 -0.26199 -0.24436 -0.23737 -0.21895 -0.20727 -0.19158 -0.08413 0.02369 0.03935 0.06438 0.07103 0.07318 0.07551 0.08450 0.08561 0.09507 0.09822 0.10222 0.10962 0.11203 0.11593 0.11925 0.12236 0.12796 0.12844 0.13223 0.13465 0.13727 0.14115 0.14401 0.14723 0.15034 0.15337 0.15754 0.16371 0.16649 0.16956 0.17063 0.17552 0.18037 0.18646 0.18971 0.19564 0.19890 0.20115 0.20362 0.20805 0.21065 0.21542 0.22031 0.22308 0.22717 0.23071 0.23517 0.23699 0.24285 0.24658 0.25313 0.25629 0.26281 0.26738 0.27306 0.27967 0.28836 0.29003 0.29463 0.29933 0.30853 0.31248 0.31341 0.31999 0.32439 0.33635 0.34039 0.34334 0.35482 0.36134 0.36435 0.36771 0.36908 0.37389 0.38128 0.38639 0.39364 0.39854 0.40376 0.41031 0.42058 0.42334 0.42899 0.43504 0.44398 0.44675 0.44915 0.45533 0.46251 0.46987 0.48173 0.48866 0.49539 0.50258 0.50484 0.51381 0.52342 0.52707 0.53689 0.54256 0.55374 0.56062 0.57040 0.57425 0.58037 0.58653 0.59069 0.59737 0.60965 0.61364 0.64027 0.65155 0.66492 0.69451 0.70525 0.73385 0.76240 0.77346 0.78463 0.79108 0.80578 0.81881 0.82752 0.84603 0.86067 0.86680 0.87178 0.89177 0.89803 0.90253 0.91585 0.92993 0.93925 0.96482 0.96804 0.97428 0.99168 0.99776 1.00624 1.00852 1.02366 1.03756 1.03925 1.05116 1.05447 1.07273 1.08144 1.08886 1.09566 1.10086 1.10815 1.11331 1.11910 1.12137 1.13562 1.14841 1.15960 1.16877 1.17959 1.18462 1.19497 1.20869 1.23277 1.23524 1.24316 1.24938 1.27398 1.28534 1.30248 1.32474 1.32961 1.34738 1.37581 1.41288 1.45733 1.47138 1.47793 1.55137 1.59033 1.65068 1.67470 1.67839 1.79818 22.38094 22.47586 22.53839 22.57300 22.59948 22.60268 22.61243 22.62273 22.63557 22.63881 22.66093 22.67371 22.68061 22.70219 22.70632 22.71800 22.72801 22.75005 22.75056 22.77256 22.78857 41.55330 41.55754 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 O O 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 -0.432974 -0.227199 -0.109750 -0.120294 -0.154224 0.431888 0.396390 -0.539319 -0.084096 -0.527363 -0.502211 -0.545507 -0.234912 -0.485085 -0.474032 -0.534488 -0.869105 -0.848124 -0.611139 -0.363960 0.334974 0.046000 -0.782868 0.237022 0.185683 0.213045 0.216090 0.222462 0.223627 0.195895 0.223038 0.215915 0.200020 0.216092 0.224554 0.244129 0.195366 0.200635 0.208207 0.225071 0.230927 0.228773 0.239125 0.224409 0.231455 0.221033 0.240118 0.219794 0.224511 0.216258 0.258420 0.329540 0.234119 0.235949 0.256116 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C C C C C C C C C C C C C -0.103434 -0.227199 0.127272 0.065389 0.058821 0.431888 0.396390 -0.100767 0.139531 -0.108430 -0.086276 -0.104861 0.009217 -0.089085 -0.040753 -0.074789 -0.174116 -0.167180 -0.170369 -0.105540 0.334974 0.046000 -0.056684 0.00000 -7.97603354e-01 1.41515256e+00 5.40927771e-01 2.87900776e+02 6.02768634e+00 2.10979530e+02 5.11185969e-01 3.34066065e+00 1.66727490e+02 -14.7964 -9.3277 0.0002 0.0006 0.0011 8.4304 31.7075 43.2182 65.6398 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.5831 43.1813 65.5624 75.7922 95.3065 112.7171 138.6930 144.6025 157.1306 162.7987 186.1180 192.3239 211.9984 222.3722 229.0085 250.6330 263.0672 281.8460 295.8351 303.1867 309.5867 332.9119 355.3563 365.0864 380.5441 389.3437 396.8905 408.2280 438.8349 450.4440 464.7097 485.1208 516.0972 535.2308 540.2063 552.8122 567.3778 589.2358 597.6971 626.5126 662.8049 709.9856 725.4226 803.3325 805.2686 818.3142 826.4674 827.2509 848.5126 889.5531 900.1687 906.7605 909.6822 929.2645 941.2488 943.9889 962.0716 966.6930 984.1979 996.1371 1002.2336 1008.9539 1021.5390 1023.6536 1027.7932 1032.9576 1034.6453 1051.7080 1070.0952 1072.3537 1089.2575 1089.9030 1109.3064 1119.6951 1130.0783 1134.3790 1144.2485 1149.4359 1160.9197 1175.7047 1189.6822 1204.5319 1207.0414 1212.2148 1233.6746 1237.5790 1243.1223 1248.2320 1254.3510 1266.4258 1274.1454 1282.5186 1284.1907 1296.2438 1299.4003 1303.6911 1318.5389 1321.3492 1325.3347 1332.8987 1334.5713 1341.7833 1345.6473 1348.9471 1356.1334 1360.8932 1363.5012 1368.8821 1383.1104 1390.3278 1391.9933 1439.1663 1439.7080 1451.7341 1459.1872 1460.2261 1464.2864 1464.6459 1467.8229 1473.0294 1479.3227 1481.8367 1490.2759 1491.6219 1497.6537 1570.3781 1657.2600 2895.7475 2904.5212 2926.3593 2930.2486 2944.8945 2947.1641 2956.7877 2962.4715 2963.9376 2976.7517 2979.0412 2981.2830 2983.5840 2988.4915 2994.4803 2999.2958 3001.0835 3013.7471 3021.5618 3024.6015 3025.2442 3037.0872 3047.9341 3060.7711 3062.2609 3073.3214 3074.0368 3081.0589 3082.2654 3107.6773 3121.2545 3553.7893 4.8300 3.7513 3.4192 4.0825 4.6866 2.4021 2.0986 1.0401 1.2742 3.0705 1.9535 3.3254 2.2228 2.3763 2.1572 2.6012 2.4054 2.7449 2.6683 2.5000 2.4780 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