Gaussian 09 GINC-KIMIK2028 CBGUSER 000203441 EM64L-G09RevD.01 6-Nov-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 312.2335999999998 0 1 AuxInfo=1/0/N:23,25,19,17,21,11,12,18,10,14,13,22,15,20,24,6,7,4,16,8,5,9,2,3,1/CRV:12.3,14.3,15.3,19.3,23.1,24.1/rA:57OO1O1CCCCCCCCCCCCC3CCCC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s1s5;s5;s7s10;s4;s6;s9s12;s13;s8s15;s5;s8;s8;s2s9;s18;s16;s15;s3s21s22;s20;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s19;s19;s19;s21;s21;s1;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18210.inp" -scrdir="/scratch/" chk=000203441.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 000203441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 16 16 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 15.9949146 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 21 21 21 22 22 23 23 23 25 25 25 9 50 20 24 5 6 12 26 9 10 17 7 13 27 8 11 28 16 18 19 14 20 11 29 30 31 32 14 33 34 15 35 36 37 38 16 23 39 22 40 41 42 21 43 44 45 46 47 25 24 48 49 24 51 52 53 54 55 56 57 1.4371 0.9799 1.2099 1.2135 1.5625 1.5348 1.5384 1.1215 1.57 1.5351 1.534 1.5541 1.5341 1.117 1.5646 1.5454 1.1202 1.535 1.5551 1.5391 1.5496 1.5467 1.5386 1.1072 1.1057 1.1079 1.1071 1.5444 1.1008 1.1035 1.5398 1.1065 1.1067 1.1084 1.1022 1.5179 1.5318 1.1253 1.3421 1.0985 1.0953 1.0968 1.5253 1.1095 1.1071 1.0957 1.0957 1.0965 1.493 1.515 1.1088 1.1089 1.4767 1.0924 1.0968 1.096 1.097 1.1055 1.0983 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 9 5 5 5 6 6 12 4 4 4 9 9 10 4 4 4 7 7 13 6 6 6 8 8 11 7 7 7 16 16 18 1 1 1 5 5 14 5 5 5 11 11 29 7 7 7 10 10 31 4 4 4 14 14 33 6 6 6 15 15 35 9 9 9 12 12 37 13 13 13 16 16 23 8 8 15 5 5 5 40 40 41 8 8 8 21 21 43 8 8 8 45 45 46 2 2 9 18 18 18 24 24 48 16 16 24 15 15 15 52 52 53 3 3 21 20 20 20 55 55 56 1 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 50 6 12 26 12 26 26 9 10 17 10 17 17 7 13 27 13 27 27 8 11 28 11 28 28 16 18 19 18 19 19 5 14 20 14 20 20 11 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 16 23 39 23 39 39 15 22 22 40 41 42 41 42 42 21 43 44 43 44 44 45 46 47 46 47 47 9 25 25 24 48 49 48 49 49 24 51 51 52 53 54 53 54 54 21 22 22 55 56 57 56 57 57 110.3974 110.7789 103.9779 107.9856 119.4812 107.1081 107.0113 100.4975 107.6106 113.5099 115.9332 108.4811 110.5749 107.6671 111.3688 109.4833 109.6815 109.4333 109.1775 111.6454 111.5165 107.2102 111.8276 106.7708 107.5549 110.1495 107.1849 112.115 110.483 107.1728 109.763 111.0934 110.4942 103.4155 104.8425 113.93 113.2196 110.2466 110.169 110.7193 110.7169 109.7256 105.1591 113.8225 109.6778 109.5819 109.0289 108.636 105.7767 104.4433 112.0067 111.429 111.7163 110.9636 106.3941 110.7772 110.0287 110.7099 109.6412 109.9171 105.6403 107.2745 110.2774 110.4583 111.0461 112.0433 105.7811 110.677 109.5723 108.4662 114.3707 106.0501 107.449 115.7909 121.971 122.0856 112.0879 111.7787 111.4624 106.9955 106.9627 107.2549 113.4208 109.384 109.669 108.8417 109.4202 105.8218 111.7958 111.5373 111.2785 107.2473 107.5858 107.1513 120.4881 123.4505 116.0594 110.4962 110.8188 111.2955 110.0045 108.8362 105.2506 124.4074 122.5497 113.0394 111.9217 111.1736 111.6334 107.3144 107.4953 107.0466 121.5516 122.5044 115.9187 110.7324 111.5563 111.8144 106.1973 108.2649 108.0455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 50 50 50 6 6 6 12 12 12 26 26 26 5 5 5 12 12 12 26 26 26 5 5 5 6 6 6 26 26 26 4 4 4 10 10 10 17 17 17 4 4 4 9 9 9 17 17 17 4 4 4 9 9 9 10 10 10 4 4 4 13 13 13 27 27 27 4 4 4 7 7 7 27 27 27 6 6 6 11 11 11 28 28 28 6 6 6 8 8 8 28 28 28 7 7 18 18 19 19 7 7 7 16 16 16 19 19 19 7 7 7 16 16 16 18 18 18 1 1 1 5 5 5 20 20 20 1 1 5 5 14 14 5 5 5 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 13 13 23 23 39 39 13 13 13 16 16 16 39 39 39 8 8 15 15 8 8 8 43 43 43 44 44 44 2 2 2 9 9 9 18 18 48 48 49 49 16 16 51 51 1 1 1 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 22 22 22 22 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 24 5 14 20 9 10 17 9 10 17 9 10 17 7 13 27 7 13 27 7 13 27 14 33 34 14 33 34 14 33 34 1 14 20 1 14 20 1 14 20 11 29 30 11 29 30 11 29 30 40 41 42 40 41 42 40 41 42 8 11 28 8 11 28 8 11 28 15 35 36 15 35 36 15 35 36 16 18 19 16 18 19 16 18 19 10 31 32 10 31 32 10 31 32 15 22 15 22 15 22 21 43 44 21 43 44 21 43 44 45 46 47 45 46 47 45 46 47 12 37 38 12 37 38 12 37 38 2 25 2 25 2 25 7 31 32 7 31 32 7 31 32 9 37 38 9 37 38 9 37 38 16 23 39 16 23 39 16 23 39 8 22 8 22 8 22 52 53 54 52 53 54 52 53 54 24 51 24 51 24 48 49 24 48 49 24 48 49 55 56 57 55 56 57 3 22 3 22 3 22 3 21 3 21 -67.4215 48.5096 169.9662 173.2457 -65.0556 57.6399 43.6855 165.3842 -71.9203 -69.7544 51.9443 174.6398 62.7163 -177.0069 -56.1699 -176.5336 -56.2568 64.5802 -54.8219 65.4548 -173.7081 -34.9362 -156.0145 84.93 -159.0398 79.8819 -39.1737 79.2005 -41.8778 -160.9333 83.6497 -35.7193 -160.0398 -31.9611 -151.3301 84.3494 -157.0301 83.6008 -40.7197 57.9224 -64.5684 179.5327 169.4477 46.9569 -68.9419 -66.5626 170.9466 55.0477 68.2991 -171.5795 -51.5595 -42.4872 77.6341 -162.3459 -170.656 -50.5346 69.4854 179.314 -54.781 62.7045 57.9778 -176.1173 -58.6317 -61.7678 64.1372 -178.3773 -179.1131 59.4903 -56.907 -60.031 178.5724 62.1751 59.8708 -61.5258 -177.923 -51.4482 -171.6892 67.7993 -177.1819 62.5771 -57.9343 65.4277 -54.8133 -175.3247 51.7352 -70.7044 173.5935 177.5397 55.1 -60.6021 -65.542 172.0183 56.3162 49.3919 -135.0096 167.6226 -16.7789 -72.8242 102.7743 165.6821 43.9797 -71.6593 45.6539 -76.0485 168.3125 -72.3234 165.9743 50.3352 -53.2139 66.8598 -173.5412 67.7671 -172.1592 -52.5601 -172.2187 -52.145 67.4541 -104.5177 134.4298 17.8606 15.2524 -105.8002 137.6306 140.0232 18.9707 -97.5985 -145.1278 35.3623 94.1667 -85.3432 -25.525 154.9651 -53.3682 69.4276 -175.7485 68.7999 -168.4043 -53.5804 -175.5665 -52.7707 62.0532 11.9977 132.5642 -109.3895 133.2687 -106.1648 11.8815 -108.1807 12.3857 130.432 56.3201 -176.6466 -59.63 177.9447 -55.0219 61.9947 -66.3478 60.6856 177.7022 -52.0226 132.3844 -176.3594 8.0476 65.4201 -110.1729 -63.8691 56.1255 175.5855 61.0538 -178.9516 -59.4917 178.4765 -61.5289 57.9311 -1.5123 179.2089 173.8096 -5.4692 -56.1472 -178.3462 64.8938 65.8576 -56.3414 -173.1014 -178.9432 58.8578 -57.9022 130.9047 -111.0467 10.0765 -49.6015 68.4471 -170.4296 -145.0338 36.7517 -22.358 159.4275 92.4743 -85.7402 173.0067 -8.7975 -7.654 170.5419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 115102 LenC2= 20197 LenP2D= 63289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.75D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00166 0.00253 0.00290 0.00344 0.00419 0.00437 0.00480 0.00530 0.00557 0.00678 0.00897 0.01081 0.01142 0.01202 0.01435 0.01638 0.02007 0.02087 0.02371 0.02667 0.02811 0.02927 0.03099 0.03269 0.03371 0.03508 0.03743 0.03956 0.04281 0.04386 0.04438 0.04587 0.04681 0.04705 0.04783 0.04811 0.04831 0.04867 0.04973 0.05017 0.05152 0.05254 0.05309 0.05334 0.05361 0.05446 0.05482 0.05535 0.05572 0.05622 0.05696 0.05839 0.06174 0.06349 0.06527 0.06829 0.06860 0.06955 0.07056 0.07385 0.07513 0.07596 0.08036 0.08167 0.08212 0.08455 0.08494 0.08571 0.08763 0.09194 0.09351 0.10014 0.11065 0.11546 0.11864 0.12541 0.13463 0.13984 0.14493 0.14963 0.15320 0.15891 0.15976 0.15994 0.16000 0.16000 0.16000 0.16005 0.16018 0.16027 0.16055 0.16136 0.16244 0.16506 0.16580 0.16888 0.18394 0.18906 0.19719 0.19924 0.20973 0.21942 0.22511 0.24250 0.24841 0.24986 0.25113 0.25709 0.26177 0.26333 0.26538 0.26924 0.27561 0.27656 0.27788 0.28242 0.28340 0.28629 0.28765 0.28861 0.29049 0.29269 0.29425 0.29773 0.30203 0.30833 0.31116 0.31456 0.31590 0.32023 0.32655 0.32715 0.32745 0.32787 0.32853 0.32909 0.32927 0.32933 0.32972 0.32984 0.33018 0.33080 0.33288 0.33396 0.33452 0.33604 0.33694 0.33870 0.33892 0.33946 0.34037 0.34067 0.34098 0.34151 0.34171 0.34182 0.34376 0.34485 0.34871 0.39890 0.51400 0.54485 0.82990 0.98237 RFO step: Lambda=-1.17208146D-07. 1 2 0.00101157 0.00000064 0.00000044 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 2.80041 1.87140 2.38289 2.39963 2.95703 2.91805 2.92564 2.11441 3.01661 2.92131 2.93417 2.94908 2.91402 2.09855 2.99385 2.94014 2.10846 2.92138 2.95274 2.95307 2.95606 2.91689 2.93510 2.09303 2.09398 2.09086 2.08873 2.95985 2.08645 2.09039 2.93726 2.09185 2.09929 2.08423 2.08781 2.88971 2.91436 2.10517 2.59464 2.08299 2.08737 2.08388 2.91260 2.09620 2.08917 2.08640 2.08683 2.08735 2.86535 2.88238 2.08667 2.09633 2.79107 2.06967 2.08987 2.08858 2.08728 2.08874 2.08672 2.08073 1.89273 1.98278 1.81484 1.86050 2.08916 1.83025 1.87349 1.73587 1.89541 1.96093 2.02646 1.91151 1.92721 1.89709 1.94590 1.89921 1.92451 1.91247 1.88438 1.97940 1.95141 1.84137 1.97372 1.83976 1.86543 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-0.00046 -0.00018 -0.00004 -0.00014 -0.00022 -0.00007 -0.00017 -0.00010 0.00005 -0.00005 0.00010 0.00010 0.00010 0.00014 0.00014 0.00014 -0.00011 -0.00010 -0.00011 0.00125 0.00105 0.00121 0.00124 0.00105 0.00120 0.00141 0.00121 0.00137 -0.00032 -0.00017 -0.00035 -0.00028 -0.00014 -0.00031 -0.00014 0.00001 -0.00017 0.00018 0.00013 0.00019 0.00014 0.00009 0.00015 -0.00002 -0.00006 -0.00001 0.00006 0.00006 0.00005 0.00009 0.00008 0.00007 0.00007 0.00006 0.00005 0.00069 0.00076 0.00068 0.00077 0.00084 0.00076 0.00084 0.00091 0.00083 0.00031 0.00029 0.00032 0.00029 0.00027 0.00024 -0.00022 -0.00021 -0.00018 -0.00019 -0.00018 -0.00015 -0.00015 -0.00014 -0.00011 0.00080 0.00080 0.00078 0.00078 0.00079 0.00076 0.00076 0.00077 0.00074 -0.00015 -0.00008 -0.00014 -0.00028 -0.00021 -0.00027 -0.00018 -0.00011 -0.00017 -0.00195 -0.00212 -0.00193 -0.00211 -0.00199 -0.00216 -0.00063 -0.00064 -0.00066 -0.00052 -0.00052 -0.00055 -0.00057 -0.00057 -0.00060 0.00049 0.00066 0.00051 0.00046 0.00063 0.00048 0.00039 0.00056 0.00042 0.00025 0.00011 0.00012 0.00022 0.00008 0.00009 0.00019 0.00006 0.00006 -0.00049 -0.00046 -0.00035 -0.00033 -0.00036 -0.00034 0.00066 0.00067 0.00071 0.00050 0.00052 0.00055 0.00058 0.00059 0.00063 0.00002 -0.00009 -0.00001 -0.00012 -0.00022 -0.00019 -0.00005 -0.00014 -0.00011 0.00003 -0.00028 -0.00025 -0.00011 0.00029 0.00032 0.00019 0.00047 0.00049 0.00037 0.00067 0.00056 0.00061 0.00050 0.00070 0.00058 -0.00060 -0.00049 -0.00049 -0.00038 2.80048 1.87133 2.38275 2.39953 2.95716 2.91817 2.92562 2.11441 3.01642 2.92125 2.93427 2.94910 2.91406 2.09849 2.99393 2.94020 2.10845 2.92129 2.95278 2.95309 2.95607 2.91666 2.93506 2.09302 2.09397 2.09085 2.08872 2.95978 2.08644 2.09039 2.93730 2.09184 2.09924 2.08427 2.08777 2.88959 2.91433 2.10520 2.59460 2.08298 2.08734 2.08381 2.91269 2.09620 2.08917 2.08635 2.08676 2.08730 2.86529 2.88232 2.08666 2.09631 2.79101 2.06965 2.08984 2.08854 2.08728 2.08870 2.08673 2.08072 1.89287 1.98290 1.81459 1.86053 2.08930 1.83021 1.87348 1.73591 1.89543 1.96105 2.02640 1.91132 1.92728 1.89705 1.94587 1.89942 1.92454 1.91237 1.88430 1.97945 1.95125 1.84134 1.97389 1.83978 1.86537 1.90266 1.88381 1.95022 1.92193 1.89270 1.91264 1.94175 1.94077 1.82581 1.80053 1.97941 1.97949 1.93567 1.90890 1.93500 1.91797 1.90043 1.86454 1.97834 1.91608 1.91630 1.90360 1.88711 1.85836 1.81629 1.96097 1.92628 1.95624 1.93592 1.86936 1.95798 1.92150 1.91379 1.89726 1.90360 1.86736 1.86969 1.90669 1.90060 1.95071 1.96279 1.87263 1.92870 1.93513 1.85269 2.01225 1.85214 1.87316 2.03596 2.12919 2.11736 1.96523 1.92837 1.94329 1.86335 1.88490 1.87455 1.99326 1.89192 1.91055 1.89201 1.90598 1.86581 1.95739 1.93350 1.93278 1.88119 1.87555 1.88043 2.09939 2.12764 2.05608 1.93634 1.94822 1.93075 1.90106 1.88320 1.86156 2.17209 2.11045 1.99913 1.94465 1.91524 1.95634 1.87948 1.88672 1.87858 2.13432 2.12230 2.02544 1.90734 1.93751 1.91632 1.84356 1.92162 1.93622 -1.09496 0.90150 3.04463 3.11693 -1.04071 1.09647 0.81720 2.94275 -1.20325 -1.15932 0.96624 3.10341 1.01105 3.13601 -1.07068 -3.11571 -0.99075 1.08575 -1.01380 1.11117 -3.09552 -0.60227 -2.72241 1.47565 -2.83816 1.32489 -0.76024 1.36492 -0.75522 -2.84034 1.36914 -0.71306 -2.86145 -0.65919 -2.74140 1.39340 -2.85599 1.34499 -0.80340 0.96674 -1.15135 3.08023 2.90369 0.78560 -1.26601 -1.19078 2.97431 0.92270 1.13859 -3.06286 -0.98134 -0.77307 1.30866 -2.89300 -3.02552 -0.94379 1.13774 3.10155 -0.92468 1.09661 0.96363 -3.06260 -1.04131 -1.10803 1.14893 -3.11297 -3.09606 1.07187 -0.97813 -0.98709 -3.10235 1.13084 1.10164 -1.01362 -3.06361 -0.87898 -2.96638 1.21271 -3.12438 1.07140 -1.03269 1.12688 -0.96052 -3.06461 0.92554 -1.20793 3.03791 -3.09778 1.05194 -0.98540 -1.08106 3.06867 1.03132 0.86879 -2.31208 2.93239 -0.24848 -1.25813 1.84419 2.85488 0.74386 -1.28540 0.77971 -1.33131 2.92262 -1.30083 2.87133 0.84208 -0.94573 1.15700 -3.04078 1.15181 -3.02865 -0.94324 -3.03291 -0.93018 1.15523 -1.71899 2.44820 0.40805 0.36390 -1.75210 2.49094 2.51224 0.39624 -1.64390 -2.68717 0.46702 1.47708 -1.65192 -0.56939 2.58479 -0.94796 1.19243 -3.07670 1.16480 -2.97800 -0.96394 -3.08170 -0.94131 1.07274 0.13804 2.22601 -1.94952 2.26133 -1.93389 0.17376 -1.93329 0.15467 2.26232 0.94952 -3.08024 -1.05134 3.07865 -0.95110 1.07779 -1.17426 1.07917 3.10807 -0.91399 2.26660 -3.12518 0.05540 1.08722 -2.01538 -1.12300 0.95696 3.04323 1.08492 -3.11830 -1.03203 -3.13921 -1.05925 1.02702 -0.10112 3.10295 2.99938 -0.07973 -0.96657 -3.09037 1.12283 1.14440 -0.97940 -3.04938 -3.11196 1.04742 -1.02256 1.97118 -2.28549 -0.13819 -1.18323 0.84329 2.99059 -2.59530 0.59660 -0.44411 2.74779 1.57030 -1.52099 3.11075 -0.08077 -0.08977 3.00189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000106 0.000013 0.006720 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.271910e-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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20 21 21 21 22 22 23 23 23 25 25 25 9 50 20 24 5 6 12 26 9 10 17 7 13 27 8 11 28 16 18 19 14 20 11 29 30 31 32 14 33 34 15 35 36 37 38 16 23 39 22 40 41 42 21 43 44 45 46 47 25 24 48 49 24 51 52 53 54 55 56 57 1.4819 0.9903 1.261 1.2698 1.5648 1.5442 1.5482 1.1189 1.5963 1.5459 1.5527 1.5606 1.542 1.1105 1.5843 1.5559 1.1157 1.5459 1.5625 1.5627 1.5643 1.5435 1.5532 1.1076 1.1081 1.1064 1.1053 1.5663 1.1041 1.1062 1.5543 1.107 1.1109 1.1029 1.1048 1.5292 1.5422 1.114 1.373 1.1023 1.1046 1.1027 1.5413 1.1093 1.1055 1.1041 1.1043 1.1046 1.5163 1.5253 1.1042 1.1093 1.477 1.0952 1.1059 1.1052 1.1045 1.1053 1.1042 1.1011 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 9 5 5 5 6 6 12 4 4 4 9 9 10 4 4 4 7 7 13 6 6 6 8 8 11 7 7 7 16 16 18 1 1 1 5 5 14 5 5 5 11 11 29 7 7 7 10 10 31 4 4 4 14 14 33 6 6 6 15 15 35 9 9 9 12 12 37 13 13 13 16 16 23 8 8 15 5 5 5 40 40 41 8 8 8 21 21 43 8 8 8 45 45 46 2 2 9 18 18 18 24 24 48 16 16 24 15 15 15 52 52 53 3 3 21 20 20 20 55 55 56 1 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 50 6 12 26 12 26 26 9 10 17 10 17 17 7 13 27 13 27 27 8 11 28 11 28 28 16 18 19 18 19 19 5 14 20 14 20 20 11 29 30 29 30 30 10 31 32 31 32 32 14 33 34 33 34 34 15 35 36 35 36 36 12 37 38 37 38 38 16 23 39 23 39 39 15 22 22 40 41 42 41 42 42 21 43 44 43 44 44 45 46 47 46 47 47 9 25 25 24 48 49 48 49 49 24 51 51 52 53 54 53 54 54 21 22 22 55 56 57 56 57 57 108.4457 113.6047 103.9829 106.5987 119.6999 104.8658 107.3428 99.4578 108.5987 112.3531 116.1074 109.5215 110.4212 108.6951 111.4916 108.8164 110.2662 109.5765 107.9669 113.4113 111.8077 105.5025 113.0857 105.4106 106.8814 109.0163 107.9335 111.7352 110.118 108.4451 109.5879 111.2575 111.2028 104.6089 103.1642 113.4087 113.4126 110.9135 109.362 110.8691 109.893 108.8813 106.8345 113.3572 109.7787 109.7918 109.0706 108.1229 106.4765 104.0645 112.3558 110.3641 112.0876 110.9199 107.1077 112.1863 110.0964 109.6482 108.7006 109.0684 106.9954 107.1269 109.2323 108.8978 111.776 112.4578 107.2965 110.5104 110.8764 106.146 115.296 106.1144 107.326 116.6573 121.989 121.3146 112.6054 110.4909 111.3346 106.7657 107.9962 107.3993 114.2086 108.3924 109.4633 108.4067 109.203 106.9091 112.151 110.779 110.7383 107.7845 107.4611 107.7439 120.2864 121.9046 117.8048 110.9496 111.6261 110.6295 108.9199 107.8858 106.6627 124.4541 120.9176 114.541 111.4173 109.7296 112.0898 107.6897 108.1054 107.6361 122.2907 121.5936 116.0508 109.2707 111.0072 109.7996 105.6348 110.1013 110.9436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 50 50 50 6 6 6 12 12 12 26 26 26 5 5 5 12 12 12 26 26 26 5 5 5 6 6 6 26 26 26 4 4 4 10 10 10 17 17 17 4 4 4 9 9 9 17 17 17 4 4 4 9 9 9 10 10 10 4 4 4 13 13 13 27 27 27 4 4 4 7 7 7 27 27 27 6 6 6 11 11 11 28 28 28 6 6 6 8 8 8 28 28 28 7 7 18 18 19 19 7 7 7 16 16 16 19 19 19 7 7 7 16 16 16 18 18 18 1 1 1 5 5 5 20 20 20 1 1 5 5 14 14 5 5 5 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 13 13 23 23 39 39 13 13 13 16 16 16 39 39 39 8 8 15 15 8 8 8 43 43 43 44 44 44 2 2 2 9 9 9 18 18 48 48 49 49 16 16 51 1 1 1 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 7 7 7 7 7 7 7 7 7 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 22 22 22 22 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 5 14 20 9 10 17 9 10 17 9 10 17 7 13 27 7 13 27 7 13 27 14 33 34 14 33 34 14 33 34 1 14 20 1 14 20 1 14 20 11 29 30 11 29 30 11 29 30 40 41 42 40 41 42 40 41 42 8 11 28 8 11 28 8 11 28 15 35 36 15 35 36 15 35 36 16 18 19 16 18 19 16 18 19 10 31 32 10 31 32 10 31 32 15 22 15 22 15 22 21 43 44 21 43 44 21 43 44 45 46 47 45 46 47 45 46 47 12 37 38 12 37 38 12 37 38 2 25 2 25 2 25 7 31 32 7 31 32 7 31 32 9 37 38 9 37 38 9 37 38 16 23 39 16 23 39 16 23 39 8 22 8 22 8 22 52 53 54 52 53 54 52 53 54 24 51 24 51 24 48 49 24 48 49 24 48 49 55 56 57 55 56 57 3 22 3 22 3 22 3 21 3 -62.7473 51.648 174.4374 178.5668 -59.6464 62.7947 46.8059 168.5927 -68.9661 -66.446 55.3408 177.782 57.9452 179.6968 -61.33 -178.4936 -56.7421 62.2312 -58.0656 63.686 -177.3407 -34.4835 -155.9621 84.57 -162.5876 75.9339 -43.534 78.233 -43.2455 -162.7134 78.4568 -40.8534 -163.9414 -37.7561 -157.0663 79.8457 -163.6302 77.0596 -46.0284 55.3848 -65.9732 176.4786 166.3613 45.0033 -72.5449 -68.2205 170.4215 52.8733 65.165 -175.549 -56.2956 -44.365 74.921 -165.8255 -173.4303 -54.1443 65.1091 177.7237 -52.9701 62.8513 55.2277 -175.4662 -59.6448 -63.4778 65.8284 -178.3502 -177.4014 61.4059 -56.0534 -56.5641 -177.7568 64.7839 63.1205 -58.0722 -175.5315 -50.3653 -169.9645 69.4806 -179.0189 61.3819 -59.173 64.5619 -55.0372 -175.5922 52.99 -69.2526 174.0209 -177.5335 60.2238 -56.5027 -61.9881 175.7692 59.0428 49.76 -132.489 167.9954 -14.2535 -72.1007 105.6503 163.5854 42.6322 -73.6374 44.6855 -76.2677 167.4627 -74.5238 164.5231 48.2535 -54.2318 66.245 -174.2685 65.9494 -173.5737 -54.0872 -173.8161 -53.3393 66.1472 -98.4824 140.2763 23.3876 20.8656 -100.3757 142.7356 143.951 22.7097 -94.179 -153.8518 26.8797 84.7411 -94.5274 -32.5097 148.2218 -54.2775 68.358 -176.244 66.7679 -170.5966 -55.1986 -176.536 -53.9004 61.4976 7.8816 127.5034 -111.7286 129.5385 -110.8397 9.9282 -110.7921 8.8297 129.5976 54.3893 -176.4909 -60.2442 176.3812 -54.499 61.7477 -67.291 61.8289 178.0756 -52.3396 129.8931 -179.0396 3.1931 62.3138 -115.4535 -64.381 54.7909 174.3233 62.1328 -178.6953 -59.1628 -179.8963 -60.7244 58.8081 -5.7951 177.7913 171.8522 -4.5614 -55.3677 -177.0543 64.3365 65.5775 -56.1091 -174.7183 -178.2864 60.027 -58.5822 112.9233 -130.9673 -7.9287 -67.8207 48.2886 171.3272 -148.7379 34.151 -25.4804 157.4086 89.9315 -87.1796 178.267 -4.6001 -5.1151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2335999999998 AuxInfo=1/0/N:23,25,19,17,21,11,12,18,10,14,13,22,15,20,24,6,7,4,16,8,5,9,2,3,1/CRV:12.3,14.3,15.3,19.3,23.1,24.1/rA:57OO1O1CCCCCCCCCCCCC3CCCC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s1s5;s5;s7s10;s4;s6;s9s12;s13;s8s15;s5;s8;s8;s2s9;s18;s16;s15;s3s21s22;s20;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s19;s19;s19;s21;s21;s1;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5225033 0.1187365 0.1071214 -9.95902 -9.92624 -9.92566 -9.91748 -9.91681 -9.91077 -9.90913 -9.90735 -9.90094 -9.90043 -9.89762 -9.89695 -9.89595 -9.89548 -9.89543 -9.89383 -9.89376 -9.88777 -9.88704 -9.88561 -0.98503 -0.96498 -0.95325 -0.80796 -0.78555 -0.74296 -0.73584 -0.71063 -0.69166 -0.68341 -0.67223 -0.66423 -0.64039 -0.62228 -0.61106 -0.60799 -0.57570 -0.55585 -0.54473 -0.54085 -0.51364 -0.50164 -0.49185 -0.47439 -0.46027 -0.45335 -0.44092 -0.43226 -0.43059 -0.42621 -0.41559 -0.41059 -0.40421 -0.39462 -0.39073 -0.38770 -0.37828 -0.37491 -0.37310 -0.36882 -0.36549 -0.36219 -0.35695 -0.35509 -0.34894 -0.34157 -0.33989 -0.33427 -0.33161 -0.33091 -0.32185 -0.31982 -0.31498 -0.31080 -0.30697 -0.30552 -0.30013 -0.29668 -0.29566 -0.29003 -0.28356 -0.27932 -0.27538 -0.25751 -0.24965 -0.23311 -0.22525 -0.19934 -0.18727 -0.07732 -0.05784 0.02294 0.02566 0.05644 0.06485 0.07002 0.07740 0.08254 0.08521 0.08765 0.09424 0.09838 0.10281 0.10601 0.11280 0.11636 0.11973 0.12155 0.12253 0.12802 0.13337 0.13662 0.14011 0.14341 0.14908 0.15152 0.15264 0.15628 0.16121 0.16336 0.16490 0.16746 0.17427 0.17732 0.17980 0.18346 0.18561 0.19123 0.19409 0.19936 0.20365 0.20728 0.21063 0.21529 0.21777 0.22167 0.22374 0.23076 0.23305 0.23744 0.23903 0.24635 0.25334 0.25651 0.26006 0.26750 0.26884 0.27588 0.28229 0.28734 0.28970 0.29084 0.29526 0.30641 0.31132 0.31618 0.32453 0.32745 0.33607 0.34286 0.34452 0.35020 0.35402 0.35856 0.36473 0.37062 0.38018 0.38225 0.39350 0.39475 0.40040 0.40234 0.41575 0.41902 0.42709 0.43290 0.43662 0.43999 0.44588 0.44766 0.45028 0.46421 0.46823 0.47872 0.48460 0.48901 0.49558 0.50293 0.50703 0.51089 0.51529 0.52731 0.54039 0.54485 0.55890 0.56615 0.57056 0.57279 0.58053 0.58445 0.59648 0.60178 0.60496 0.60908 0.62430 0.63272 0.65047 0.65928 0.66683 0.67339 0.69390 0.70041 0.72126 0.74552 0.77460 0.79162 0.79478 0.80934 0.83288 0.83548 0.84626 0.85786 0.86430 0.86539 0.89113 0.89178 0.89610 0.90333 0.91795 0.93116 0.93993 0.94571 0.96027 0.98066 0.98333 0.99041 0.99486 1.00752 1.02066 1.02537 1.03937 1.04565 1.05340 1.06372 1.07823 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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 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 56 H 1S 2S 57 H 1S 2S 1 1.4146 -0.4554 0.4636 1.5567 -211.8829 -143.2124 -151.7332 5.9121 -17.7708 3.5678 -42.9401 25.7304 17.2096 5.9121 -17.7708 3.5678 113.0022 8.4193 -24.2448 -4.2497 -6.5026 24.8934 -9.8285 -4.8324 -2.1396 2.2296 -13091.8728 -2190.5907 -837.1615 302.2450 -673.5334 -57.6653 -6.9012 -33.7562 3.7995 -1976.7227 -2019.3909 -507.7536 85.8562 5.0904 -36.3217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2335999999998 AuxInfo=1/0/N:23,25,19,17,21,11,12,18,10,14,13,22,15,20,24,6,7,4,16,8,5,9,2,3,1/CRV:12.3,14.3,15.3,19.3,23.1,24.1/rA:57OO1O1CCCCCCCCCCCCC3CCCC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s1s5;s5;s7s10;s4;s6;s9s12;s13;s8s15;s5;s8;s8;s2s9;s18;s16;s15;s3s21s22;s20;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s19;s19;s19;s21;s21;s1;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5026306 0.1158912 0.1053588 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= 290 293 295 295 295 MxSgAt= 57 MxSgA2= 57. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 115102 LenC2= 20108 LenP2D= 62837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.90D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 295 296 297 297 299 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1081.15208196384 -1081.36851948326 -0.216437519421 -1081.61508044114 -0.246560957881 -1078.92702936881 2.688051072329 -1081.36137472985 -2.434345361038 -1081.71595430413 -0.354579574284 -1081.74528760856 -0.029333304423 -1081.74966698652 -0.004379377966 -1081.74995704832 -0.000290061793 -1081.74995954730 -0.000002498982 -1081.75073810152 -0.000778554226 -1081.75075167805 -0.000013576529 -1081.75074785293 0.000003825124 -1081.75075258549 -0.000004732560 -1081.75075268747 -0.000000101978 -1081.75075269474 -0.000000007274 -1081.75075269534 -0.000000000600 -1081.75075269538 -0.000000000039 -1081.75075269543 -0.000000000047 -1081.75075270 19 1.077310238541e+03 -7.358070133207e+03 2.779022299864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.56546240e-01 -1.79172157e-01 1.82384994e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 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 0.005329210 0.011539646 -0.024166555 0.038991576 -0.033844944 0.054083121 -0.073935491 -0.001994661 -0.034318455 0.002445781 0.000445032 0.006360803 0.001260338 0.000287262 -0.004921678 0.001410325 -0.001501620 -0.009555917 0.000589697 -0.001990137 0.003387491 -0.002748283 0.005425642 -0.009527943 0.004115548 -0.003531517 0.004689156 0.003629173 0.004873403 -0.002964433 -0.001821923 0.007765227 0.001101826 -0.005035361 -0.006684036 0.000989798 0.004817018 -0.001395028 0.006757206 0.008723742 -0.007383698 0.008855735 -0.002913767 -0.007801015 0.002991756 0.022292632 -0.001030778 0.009103431 -0.003739531 -0.007435903 0.005916657 0.004035404 0.004437971 0.001152416 0.001090965 0.002024016 0.006719271 -0.036454664 0.022559655 -0.043308378 -0.001074604 0.011640277 0.001801572 -0.023932385 0.000266698 -0.010985477 -0.005330891 -0.001239874 0.003059082 0.060240415 0.003259253 0.029012236 0.011584707 0.014895952 -0.010877537 -0.000423830 0.001789533 0.003234632 -0.000763264 -0.002602845 -0.006500317 0.000522692 -0.001504515 0.003905859 -0.001075538 -0.001684239 0.000001076 -0.000557428 0.001830873 0.001687683 0.000465148 -0.000502331 -0.001235515 0.001307920 -0.000620238 -0.000091353 -0.001245674 -0.002170358 -0.001340985 -0.001091309 0.000886957 0.002389417 -0.000696462 -0.000546573 0.001952571 -0.001015614 0.002357445 -0.002197225 -0.001446807 0.002222509 -0.001593522 0.000892593 0.002130799 -0.002767245 0.002040445 -0.000546485 -0.007229254 0.002174477 -0.002641302 0.001257032 0.003235197 0.005534422 0.000356464 -0.002221511 0.001692254 0.003433224 -0.000225719 -0.001879615 -0.000038339 -0.000555813 -0.001060481 0.000755091 0.001748519 -0.003769298 0.003470704 0.001997235 0.005093041 0.001257144 -0.004730473 -0.000711512 0.001761591 -0.000989826 -0.003662618 -0.000487190 0.000911107 -0.001813894 0.000835709 -0.005694350 -0.004153277 -0.004336585 0.000389775 -0.002972096 -0.000008008 -0.000279658 0.000960717 -0.005995595 0.004307267 -0.003835493 0.002241434 -0.004950173 -0.000861825 0.002346058 -0.002465492 -0.000986500 0.001958131 -0.005103724 0.002101416 0.001199218 0.001970662 -0.001661295 0.004422911 0.073935491 0.012054318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1081.76880720725 -1081.76883390466 -0.000026697405 -1081.76883377887 0.000000125790 -1081.76883405122 -0.000000272352 -1081.76883418324 -0.000000132015 -1081.76883419332 -0.000000010080 -1081.76883419388 -0.000000000566 -1081.76883419401 -0.000000000129 -1081.76883419399 0.000000000019 -1081.76883419 9 1.076170850939e+03 -7.301819574331e+03 2.751552387942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318220 IEndB= 318220 NGot= 939524096 MDV= 939321427 LenX= 939321427 LenY= 939222390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.771451 -18.759040 -18.740376 -9.990930 -9.975961 -9.968702 -9.933555 -9.933286 -9.925409 -9.921847 -9.915274 -9.914436 -9.912751 -9.905686 -9.905125 -9.903241 -9.902413 -9.901681 -9.901456 -9.900408 -9.900319 -9.899252 -9.894092 -9.893622 -9.888064 -0.957809 -0.939121 -0.932048 -0.803384 -0.782027 -0.740925 -0.733505 -0.707880 -0.690628 -0.681041 -0.670720 -0.661782 -0.640441 -0.621468 -0.611071 -0.608444 -0.576141 -0.555900 -0.545067 -0.541891 -0.514687 -0.502063 -0.491509 -0.469819 -0.457488 -0.451364 -0.438969 -0.430081 -0.427808 -0.423044 -0.414539 -0.408364 -0.403362 -0.393953 -0.387372 -0.386042 -0.376859 -0.373990 -0.371908 -0.368474 -0.364017 -0.358034 -0.356173 -0.351512 -0.346965 -0.341733 -0.338068 -0.336698 -0.332041 -0.329432 -0.322726 -0.317066 -0.314290 -0.313103 -0.308773 -0.303121 -0.301203 -0.297129 -0.294722 -0.290657 -0.283011 -0.280906 -0.277534 -0.262642 -0.254489 -0.230776 -0.227457 -0.202162 -0.187606 -0.086862 -0.069958 0.015937 0.020709 0.056200 0.063437 0.066478 0.073602 0.078100 0.082899 0.084398 0.091384 0.098761 0.099584 0.103376 0.109213 0.111081 0.115619 0.118257 0.120976 0.124874 0.128127 0.132482 0.136697 0.138953 0.141287 0.143556 0.146101 0.152505 0.156116 0.159011 0.161277 0.165303 0.167973 0.170363 0.175302 0.178324 0.183271 0.185516 0.191527 0.193912 0.196233 0.203496 0.206479 0.208823 0.211778 0.213424 0.217821 0.224568 0.227439 0.228669 0.232567 0.236759 0.243889 0.244474 0.257694 0.260534 0.267666 0.268164 0.272007 0.276260 0.283928 0.287836 0.288963 0.294621 0.304269 0.306584 0.318687 0.322371 0.328384 0.336194 0.337030 0.339551 0.348297 0.349014 0.354044 0.361145 0.368337 0.370139 0.376532 0.385412 0.388636 0.391954 0.404153 0.408882 0.415062 0.416161 0.423893 0.431645 0.435576 0.441901 0.443069 0.451051 0.460774 0.465844 0.468369 0.480187 0.484777 0.488080 0.494117 0.502627 0.508392 0.520638 0.524248 0.532290 0.539514 0.550851 0.555569 0.560331 0.566864 0.571158 0.583100 0.593036 0.593583 0.601430 0.619903 0.626680 0.640517 0.647223 0.657672 0.659264 0.684335 0.697525 0.718080 0.743634 0.767134 0.786859 0.795973 0.807721 0.821353 0.830327 0.841571 0.849952 0.859798 0.867237 0.884728 0.887608 0.889345 0.895163 0.916847 0.929995 0.939338 0.947998 0.954884 0.967470 0.976562 0.982948 0.992682 0.999992 1.011659 1.018687 1.026776 1.039743 1.043302 1.061200 1.066159 1.075930 1.092368 1.098840 1.103554 1.105289 1.110897 1.117734 1.127988 1.143017 1.145199 1.149981 1.170665 1.172501 1.187002 1.193133 1.197686 1.212567 1.220966 1.245497 1.252364 1.272330 1.273886 1.288900 1.319582 1.337416 1.352407 1.354844 1.381650 1.393407 1.429190 1.457295 1.473133 1.496673 1.554227 1.632997 1.652174 1.711270 1.733612 1.824055 22.378965 22.451254 22.527298 22.558515 22.588068 22.598543 22.602686 22.611869 22.624208 22.628911 22.639116 22.645169 22.663184 22.680644 22.682941 22.694581 22.706042 22.723055 22.737505 22.754113 22.769398 22.788802 41.560128 41.567345 41.575038 29.117065 29.116637 29.117277 15.955206 15.956157 15.958753 15.958482 15.954649 15.958162 15.957278 15.957771 15.956279 15.956401 15.956328 15.956808 15.957236 15.952332 15.956614 15.955152 15.956368 15.956537 15.955678 15.956299 15.954260 15.955348 2.559145 2.563293 2.620538 1.314927 1.404959 1.358261 1.437110 1.397352 1.553696 1.508826 1.508755 1.427707 1.453019 1.403210 1.430800 1.460931 1.360231 1.448939 1.441319 1.381988 1.367862 1.235790 1.311150 1.926727 1.163483 1.128024 1.032509 1.102975 1.259281 1.141635 1.147845 1.213967 1.104007 1.269404 1.118423 1.088206 1.216509 1.170393 1.219100 1.256104 1.294413 1.823338 1.213426 1.389582 1.335952 1.153311 1.341428 1.305947 1.353524 1.291231 1.245062 1.412021 1.446176 1.311758 1.410557 1.457560 1.552810 1.292884 1.508349 1.497891 1.371521 1.371400 1.430817 1.577217 1.513133 1.660236 1.986122 2.313470 2.326809 1.817907 2.066819 1.639897 1.404624 1.233304 1.260244 1.174548 1.182509 1.138291 1.223762 1.188287 1.101653 1.171103 1.134373 1.172138 1.238324 1.108183 1.259786 1.363641 1.318021 1.117463 1.170490 1.098345 1.198338 1.160432 1.430843 1.167239 1.506519 1.217990 1.300961 1.151267 1.301441 1.130359 1.444906 1.276663 1.340651 1.312168 1.441295 1.295220 1.345296 1.382607 1.407312 1.541583 1.266318 1.334943 1.459176 1.687863 1.457917 1.398331 1.495477 1.501022 1.452143 1.504623 1.552039 1.786290 1.494312 1.631227 1.529842 1.816512 1.477468 1.720714 1.482286 1.574805 1.490724 1.739094 1.683875 1.499071 1.711380 1.795078 1.699164 1.663979 1.817587 1.794739 1.915091 1.630889 2.048470 1.742938 2.204850 2.122500 2.139242 1.978221 2.398042 2.051970 2.298043 2.141052 2.298026 2.105706 1.985631 2.279158 2.395698 2.115594 2.114250 2.218516 2.259952 2.165781 1.969039 2.219106 1.979819 2.119787 2.067617 2.061634 2.148367 2.101936 2.482080 2.293956 2.587582 2.051985 2.070470 2.429017 2.377657 2.269233 2.047403 1.938956 2.142553 2.131491 1.962449 2.142219 2.246076 2.040824 2.075370 2.112153 2.217459 2.221626 2.001271 2.185130 2.214247 2.543020 2.616873 2.638941 2.334288 2.445832 2.626036 2.537013 2.593923 2.686888 2.694085 2.641577 2.818823 2.673349 2.975312 2.907309 2.851188 2.882500 2.963778 2.903257 2.913183 2.794953 3.021526 2.910445 2.877580 2.950874 3.011122 2.851254 2.872946 2.839817 2.917834 2.808749 2.815009 2.686668 2.757291 2.661458 2.728471 2.796749 2.744416 2.790762 2.753733 2.783069 2.790082 2.866794 2.944658 2.758111 2.879206 2.862761 2.705198 2.715930 2.785677 2.755439 2.811179 2.795388 2.788102 2.974488 2.888076 2.914510 2.895679 2.929820 2.876406 3.163671 3.231551 3.093577 3.151810 3.514302 3.351490 5.067856 5.144775 5.171903 57.418220 57.417765 57.415622 57.412054 57.404167 57.408584 57.409904 57.403355 57.397345 57.391191 57.395300 57.401918 57.401866 57.393828 57.392009 57.385607 57.379041 57.396523 57.395994 57.396115 57.394226 57.407149 105.842180 105.842986 105.843500 1.076170850939D+03 PT15172.500S Mon Nov 6 14:24:53 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|56 H 1S|2S|57 H 1S|2S 1.13227 0.85945 0.93752 0.92440 1.22109 1.25446 0.99228 0.43421 0.46332 0.24731 1.13245 0.85919 0.97277 0.85199 1.13821 1.23580 1.03223 0.32716 0.36300 0.26365 1.13244 0.85922 0.97331 0.84198 1.06954 1.35297 0.98249 0.22330 0.43682 0.31861 1.17433 0.81385 0.71630 0.61341 0.87874 0.85673 0.87998 0.05907 0.04299 0.12528 1.17435 0.81379 0.71923 0.53238 0.84013 0.87611 0.86610 -0.05188 -0.00943 -0.11860 1.17428 0.81387 0.71584 0.61457 0.86970 0.86690 0.89550 0.04652 0.04317 0.09159 1.17435 0.81391 0.71789 0.61004 0.85399 0.86583 0.88880 -0.00925 0.04089 0.16912 1.17431 0.81372 0.71454 0.61677 0.87112 0.86200 0.85951 0.02223 -0.07290 -0.10032 1.17445 0.81370 0.73878 0.55591 0.91175 0.88747 0.72424 0.04098 0.00000 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0.32237 0.32838 0.33619 0.33703 0.33955 0.34830 0.34901 0.35404 0.36115 0.36834 0.37014 0.37653 0.38541 0.38864 0.39195 0.40415 0.40888 0.41506 0.41616 0.42389 0.43164 0.43558 0.44190 0.44307 0.45105 0.46077 0.46584 0.46837 0.48019 0.48478 0.48808 0.49412 0.50263 0.50839 0.52064 0.52425 0.53229 0.53951 0.55085 0.55557 0.56033 0.56686 0.57116 0.58310 0.59304 0.59358 0.60143 0.61990 0.62668 0.64052 0.64722 0.65767 0.65926 0.68434 0.69753 0.71808 0.74363 0.76713 0.78686 0.79597 0.80772 0.82135 0.83033 0.84157 0.84995 0.85980 0.86724 0.88473 0.88761 0.88935 0.89516 0.91685 0.93000 0.93934 0.94800 0.95488 0.96747 0.97656 0.98295 0.99268 0.99999 1.01166 1.01869 1.02678 1.03974 1.04330 1.06120 1.06616 1.07593 1.09237 1.09884 1.10355 1.10529 1.11090 1.11773 1.12799 1.14302 1.14520 1.14998 1.17067 1.17250 1.18700 1.19313 1.19769 1.21257 1.22097 1.24550 1.25236 1.27233 1.27389 1.28890 1.31958 1.33742 1.35241 1.35484 1.38165 1.39341 1.42919 1.45729 1.47313 1.49667 1.55423 1.63300 1.65217 1.71127 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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 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1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13234 0.85939 0.94166 0.93705 1.18568 1.25501 0.99760 0.40160 0.46524 0.28813 1.13254 0.85913 0.97497 0.87893 1.13105 1.21247 1.02326 0.34594 0.39185 0.26742 1.13255 0.85914 0.97651 0.86897 1.03653 1.34276 0.98114 0.25140 0.45282 0.33209 1.17435 0.81385 0.71695 0.61475 0.87324 0.85479 0.87997 0.04779 0.04432 0.09737 1.17441 0.81381 0.71869 0.55232 0.82786 0.87149 0.85756 -0.03784 -0.02219 -0.09928 1.17430 0.81388 0.71553 0.62349 0.86319 0.86307 0.89866 0.04720 0.03529 0.13255 1.17437 0.81393 0.71732 0.62702 0.84512 0.86102 0.89222 -0.01482 0.04015 0.13658 1.17437 0.81374 0.71331 0.63794 0.86076 0.85652 0.85204 0.02138 -0.07137 -0.08152 1.17453 0.81370 0.73778 0.57503 0.89795 0.88812 0.70497 0.03733 0.02382 -0.01718 1.17428 0.81408 0.71768 0.66529 0.86393 0.88075 0.91682 0.11948 0.12858 0.23642 1.17426 0.81409 0.71652 0.67757 0.86111 0.89189 0.91213 0.09448 0.18902 0.19770 1.17428 0.81417 0.71899 0.64861 0.84756 0.89244 0.92169 0.10220 0.16931 0.27176 1.17430 0.81408 0.72053 0.66795 0.85750 0.89871 0.90192 0.07744 0.18969 0.20870 1.17428 0.81414 0.71903 0.65326 0.88729 0.83508 0.94050 0.14358 0.09191 0.29043 1.17429 0.81400 0.71966 0.59523 0.86922 0.86067 0.90226 0.08372 0.00441 0.16654 1.17454 0.81370 0.75779 0.44881 0.89281 0.89798 0.72974 -0.11001 -0.15425 0.10438 1.17420 0.81422 0.71950 0.73937 0.92886 0.93065 0.86180 0.22984 0.27310 0.15536 1.17428 0.81415 0.71986 0.66244 0.86320 0.88599 0.91168 0.07326 0.16460 0.22533 1.17424 0.81419 0.72105 0.73593 0.92698 0.92451 0.85660 0.25648 0.25252 0.14988 1.17469 0.81368 0.79622 0.36534 0.80765 0.84810 0.77847 0.11917 0.07953 0.07485 1.17424 0.81411 0.72185 0.66717 0.87291 0.89566 0.92001 0.09454 0.17962 0.22034 1.17436 0.81389 0.74353 0.64363 0.90172 0.91944 0.80761 0.14534 0.16227 0.24526 1.17423 0.81427 0.72210 0.72167 0.91230 0.88181 0.91781 0.20816 0.19042 0.22468 1.17464 0.81383 0.79106 0.35753 0.82354 0.92351 0.71172 0.05790 0.04791 0.13510 1.17419 0.81424 0.72641 0.71795 0.92969 0.87743 0.93393 0.21856 0.16583 0.21178 0.51725 0.30846 0.51755 0.24781 0.51414 0.28320 0.51198 0.26548 0.51513 0.27916 0.51720 0.26013 0.51737 0.25631 0.51656 0.26189 0.51539 0.24756 0.51621 0.26189 0.51257 0.27369 0.50912 0.21728 0.51169 0.25432 0.51221 0.26234 0.51159 0.23565 0.51106 0.25752 0.51482 0.26159 0.51367 0.26803 0.51582 0.26860 0.51317 0.26740 0.51208 0.25826 0.51142 0.25388 0.50871 0.24573 0.50801 0.26036 0.48827 0.17547 0.51323 0.21406 0.50987 0.26914 0.51103 0.26826 0.51085 0.25902 0.49942 0.23432 0.50554 0.24272 0.50632 0.25213 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O 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 -0.463708 -0.217559 -0.233921 -0.117384 0.343173 -0.167163 -0.092899 0.222835 0.163937 -0.517304 -0.528775 -0.561019 -0.510807 -0.549510 -0.190005 0.444520 -0.826914 -0.494797 -0.812380 0.142294 -0.560448 -0.557042 -0.767459 0.163269 -0.770017 0.174282 0.234643 0.202659 0.222539 0.205707 0.222665 0.226322 0.221548 0.237050 0.221897 0.213742 0.273602 0.233994 0.225448 0.252757 0.231422 0.223591 0.218302 0.215573 0.219426 0.229650 0.234708 0.245554 0.231632 0.336262 0.272715 0.220993 0.220715 0.230131 0.266258 0.251745 0.241551 0.00000 6.20954593e-01 -3.22942117e-01 3.69047711e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5783 -0.8208 0.9380 2.0112 -214.0305 -142.4441 -153.9513 5.1036 -20.1244 3.0138 -43.8885 27.6979 16.1906 5.1036 -20.1244 3.0138 132.4942 3.3328 -11.8483 -4.1616 -17.4723 35.1710 -6.7415 -8.0797 -1.2627 -5.3285 -13436.1605 -2201.4649 -938.9668 266.0106 -828.7826 -67.9260 -7.6895 -38.5316 8.7839 -2007.6690 -2109.4196 -523.8978 72.5421 -3.3893 -36.2900 0 -1081.7688342 4.639E-9 2.455E-5 -32.6300497,20.592704,12.0373457,3.7944324,-14.962009,2.2407174 C01 [X(C22H32O3)] 0.6209546 -0.3229421 0.3690477 @ -0.000041509 -0.000021652 -0.000031647 -0.000052155 0.000029947 -0.000078079 0.000093680 0.000020405 0.000050957 -0.000005332 -0.000021519 -0.000059249 0.000013980 -0.000028789 -0.000004172 -0.000006096 -0.000001944 0.000052783 -0.000001602 -0.000001891 -0.000033947 -0.000033325 -0.000040337 0.000022424 0.000061303 0.000032186 0.000081977 0.000007807 -0.000002273 -0.000015227 0.000016093 -0.000001397 0.000004630 0.000027756 0.000033610 0.000030023 -0.000003678 -0.000005201 -0.000031391 -0.000014644 0.000007210 -0.000047280 -0.000021324 0.000037654 0.000011711 -0.000001418 0.000009310 -0.000013883 -0.000000604 0.000022251 0.000029191 0.000027032 -0.000000749 0.000002034 -0.000001117 0.000009425 0.000001149 -0.000020595 -0.000028466 0.000086438 -0.000044236 -0.000032624 0.000010162 0.000006272 -0.000005227 0.000014452 0.000022749 0.000013199 0.000007628 -0.000070132 -0.000010815 -0.000082630 0.000005149 -0.000082578 0.000018037 -0.000009251 -0.000004063 0.000002574 -0.000027023 0.000003599 -0.000021624 0.000004343 0.000003634 0.000003007 -0.000002038 0.000013451 0.000009685 0.000004520 -0.000004937 -0.000008469 0.000006252 0.000007220 -0.000005095 0.000004805 -0.000000168 0.000007329 -0.000003063 0.000002512 -0.000000476 0.000002260 -0.000014476 -0.000000883 0.000005385 0.000003226 -0.000009157 -0.000003021 -0.000006412 0.000016604 -0.000004707 -0.000028249 0.000014104 0.000001048 0.000002403 0.000020915 -0.000005553 -0.000006159 0.000004862 0.000006313 -0.000008074 -0.000005439 0.000002719 -0.000010460 -0.000005448 0.000030962 -0.000013991 -0.000004064 -0.000001020 0.000017910 0.000001016 0.000008092 0.000007040 -0.000010548 -0.000005394 0.000015821 -0.000005483 -0.000013258 -0.000015055 0.000001345 0.000016447 0.000005335 -0.000000918 0.000000216 0.000007088 0.000006968 0.000014281 0.000027880 -0.000002615 0.000026412 0.000024816 0.000003450 -0.000000491 0.000015467 -0.000001835 -0.000005285 -0.000005313 0.000006481 -0.000019217 0.000007197 -0.000008749 -0.000005776 0.000002938 -0.000010412 -0.000002605 0.000018761 -0.000004061 0.000009376 0.000004778 -0.000014094 0.000000219 -0.000003454 -0.000005059 312.2335999999998 AuxInfo=1/0/N:23,25,19,17,21,11,12,18,10,14,13,22,15,20,24,6,7,4,16,8,5,9,2,3,1/CRV:12.3,14.3,15.3,19.3,23.1,24.1/rA:57OO1O1CCCCCCCCCCCCC3CCCC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s1s5;s5;s7s10;s4;s6;s9s12;s13;s8s15;s5;s8;s8;s2s9;s18;s16;s15;s3s21s22;s20;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s19;s19;s19;s21;s21;s1;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000203441 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H32O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.2335999999998 0 1 AuxInfo=1/0/N:23,25,19,17,21,11,12,18,10,14,13,22,15,20,24,6,7,4,16,8,5,9,2,3,1/CRV:12.3,14.3,15.3,19.3,23.1,24.1/rA:57OO1O1CCCCCCCCCCCCC3CCCC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s1s5;s5;s7s10;s4;s6;s9s12;s13;s8s15;s5;s8;s8;s2s9;s18;s16;s15;s3s21s22;s20;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s19;s19;s19;s21;s21;s1;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14944.inp" -scrdir="/scratch/" chk=000203441-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 000203441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 16 16 16 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 15.9949146 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 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 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 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| 0.000331 0.000047 0.014584 0.004079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.464900e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2392.3275080878 314 728 314 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 57 57 57 1.00e+00 60 F C22H32O3 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 0 312.2335999999998 AuxInfo=1/0/N:23,25,19,17,21,11,12,18,10,14,13,22,15,20,24,6,7,4,16,8,5,9,2,3,1/CRV:12.3,14.3,15.3,19.3,23.1,24.1/rA:57OO1O1CCCCCCCCCCCCC3CCCC3CC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s6;s7;s1s5;s5;s7s10;s4;s6;s9s12;s13;s8s15;s5;s8;s8;s2s9;s18;s16;s15;s3s21s22;s20;s4;s6;s7;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;s17;s17;s18;s18;s19;s19;s19;s21;s21;s1;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5026306 0.1158912 0.1053588 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23005 NPrTT= 115102 LenC2= 20108 LenP2D= 62837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.90D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 295 296 297 297 299 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1081.18495896993 -1081.38775266552 -0.202793695590 -1081.54972805658 -0.161975391065 -1078.61661356033 2.933114496251 -1081.33515591924 -2.718542358913 -1081.66276600301 -0.327610083767 -1081.65213399345 0.010632009562 -1081.75173410881 -0.099600115368 -1081.76743742948 -0.015703320666 -1081.76797169171 -0.000534262232 -1081.76806539548 -0.000093703765 -1081.76807845774 -0.000013062262 -1081.76883331156 -0.000754853819 -1081.76884549188 -0.000012180320 -1081.76884366331 0.000001828564 -1081.76884585233 -0.000002189020 -1081.76884594087 -0.000000088532 -1081.76884594486 -0.000000003997 -1081.76884594579 -0.000000000922 -1081.76884594598 -0.000000000191 -1081.76884594591 0.000000000064 -1081.76884594603 -0.000000000117 -1081.76884595 22 1.076170791312e+03 -7.301819517204e+03 2.751552371859e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318748 IEndB= 318748 NGot= 939524096 MDV= 939320899 LenX= 939320899 LenY= 939221862 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523208 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= 174 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 4.05D+02 1.11D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 1.67D+02 3.21D+00. 171 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 2.89D-01 4.28D-02. 171 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 9.61D-05 5.57D-04. 82 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 6.32D-09 3.69D-06. 4 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 4.40D-13 5.25D-08. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 2.52D-15 3.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 773 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.975 -4.451 223.946 -16.823 3.144 187.485 475.116 -25.370 369.282 -66.553 21.465 379.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT14085.500S Mon Nov 6 15:24:03 2017 -18.77145 -18.75904 -18.74038 -9.99093 -9.97596 -9.96870 -9.93356 -9.93329 -9.92541 -9.92185 -9.91528 -9.91444 -9.91275 -9.90569 -9.90513 -9.90324 -9.90241 -9.90168 -9.90146 -9.90041 -9.90032 -9.89925 -9.89409 -9.89362 -9.88806 -0.95781 -0.93912 -0.93205 -0.80338 -0.78203 -0.74093 -0.73351 -0.70788 -0.69063 -0.68104 -0.67072 -0.66178 -0.64044 -0.62147 -0.61107 -0.60844 -0.57614 -0.55590 -0.54507 -0.54189 -0.51469 -0.50206 -0.49151 -0.46982 -0.45749 -0.45136 -0.43897 -0.43008 -0.42781 -0.42305 -0.41454 -0.40836 -0.40336 -0.39395 -0.38737 -0.38604 -0.37686 -0.37399 -0.37191 -0.36847 -0.36402 -0.35803 -0.35617 -0.35151 -0.34697 -0.34173 -0.33807 -0.33670 -0.33204 -0.32943 -0.32273 -0.31707 -0.31429 -0.31310 -0.30877 -0.30312 -0.30120 -0.29713 -0.29472 -0.29066 -0.28301 -0.28091 -0.27753 -0.26264 -0.25449 -0.23078 -0.22746 -0.20216 -0.18761 -0.08686 -0.06996 0.01594 0.02071 0.05620 0.06343 0.06648 0.07360 0.07810 0.08290 0.08440 0.09138 0.09876 0.09958 0.10338 0.10921 0.11108 0.11562 0.11826 0.12097 0.12487 0.12813 0.13248 0.13670 0.13895 0.14129 0.14356 0.14610 0.15250 0.15612 0.15901 0.16128 0.16530 0.16797 0.17036 0.17530 0.17832 0.18327 0.18552 0.19153 0.19391 0.19623 0.20350 0.20648 0.20882 0.21178 0.21342 0.21782 0.22457 0.22744 0.22867 0.23257 0.23676 0.24389 0.24447 0.25769 0.26053 0.26767 0.26816 0.27201 0.27626 0.28393 0.28784 0.28896 0.29462 0.30427 0.30658 0.31869 0.32237 0.32838 0.33619 0.33703 0.33955 0.34829 0.34901 0.35405 0.36115 0.36834 0.37014 0.37653 0.38541 0.38863 0.39195 0.40415 0.40888 0.41506 0.41616 0.42389 0.43164 0.43557 0.44190 0.44307 0.45105 0.46077 0.46584 0.46837 0.48019 0.48478 0.48807 0.49411 0.50262 0.50839 0.52064 0.52425 0.53229 0.53951 0.55085 0.55557 0.56033 0.56686 0.57116 0.58309 0.59303 0.59358 0.60143 0.61990 0.62668 0.64051 0.64722 0.65767 0.65926 0.68433 0.69752 0.71808 0.74363 0.76713 0.78686 0.79597 0.80772 0.82135 0.83033 0.84157 0.84995 0.85980 0.86724 0.88473 0.88761 0.88935 0.89516 0.91685 0.92999 0.93934 0.94799 0.95488 0.96747 0.97656 0.98295 0.99268 0.99999 1.01166 1.01869 1.02678 1.03974 1.04330 1.06120 1.06616 1.07593 1.09237 1.09885 1.10356 1.10529 1.11089 1.11773 1.12799 1.14301 1.14520 1.14998 1.17067 1.17250 1.18701 1.19313 1.19768 1.21257 1.22097 1.24550 1.25237 1.27233 1.27389 1.28890 1.31958 1.33741 1.35241 1.35485 1.38165 1.39341 1.42919 1.45730 1.47313 1.49667 1.55423 1.63300 1.65217 1.71127 1.73361 1.82405 22.37896 22.45125 22.52730 22.55852 22.58807 22.59854 22.60269 22.61187 22.62421 22.62891 22.63912 22.64517 22.66318 22.68064 22.68294 22.69458 22.70604 22.72305 22.73751 22.75411 22.76940 22.78880 41.56013 41.56734 41.57504 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O 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 -0.463683 -0.217561 -0.233924 -0.117361 0.343193 -0.167167 -0.092960 0.222775 0.163812 -0.517249 -0.528756 -0.561000 -0.510791 -0.549507 -0.189992 0.444462 -0.826920 -0.494805 -0.812376 0.142364 -0.560421 -0.557032 -0.767458 0.163253 -0.770028 0.174291 0.234649 0.202679 0.222523 0.205688 0.222664 0.226325 0.221546 0.237043 0.221898 0.213743 0.273601 0.233989 0.225458 0.252759 0.231420 0.223593 0.218307 0.215583 0.219435 0.229663 0.234712 0.245551 0.231628 0.336262 0.272715 0.220993 0.220718 0.230132 0.266261 0.251752 0.241553 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 O O O C C C C C C C C C C C C C C C C C C C C C C -0.127421 -0.217561 -0.233924 0.056930 0.343193 0.067481 0.109719 0.222775 0.163812 -0.089038 -0.079766 -0.102411 -0.075150 -0.041917 0.035466 0.444462 -0.119148 -0.060914 -0.128567 0.142364 -0.083243 -0.284317 -0.095616 0.163253 -0.010462 0.00000 -6.16720434e-01 3.32796691e-01 3.67252603e-01 3.03975339e+02 -4.45061479e+00 2.23945619e+02 -1.68226923e+01 3.14428077e+00 1.87484737e+02 -9.4815 -0.0004 -0.0003 0.0004 5.2661 13.7767 32.5182 40.2170 60.8364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4309 39.9252 60.8135 69.5952 83.9874 114.4978 131.5803 145.9490 147.5781 157.0990 172.3820 188.2279 203.5797 218.5709 228.9188 233.9054 239.8816 255.6542 264.6176 274.2386 277.5985 287.2001 296.6868 318.9322 338.6486 345.9588 369.6396 372.1027 374.3108 397.3145 407.0982 420.7427 440.3702 458.2459 482.1508 504.6180 505.9934 525.3752 538.1568 547.8900 577.4470 587.7136 610.6438 631.1152 647.7884 675.5699 687.1065 739.5677 781.3181 791.5352 810.9584 815.8041 845.0507 855.3654 881.7128 888.8486 904.3435 911.2002 921.3456 925.6067 940.9747 948.2750 953.0524 964.7378 982.2701 988.8159 994.8380 1012.4410 1013.9773 1030.7683 1033.2338 1044.2980 1060.7700 1062.5126 1071.0339 1089.0628 1106.5881 1114.3838 1119.6354 1126.3903 1128.7767 1141.0200 1146.9470 1163.4230 1171.3421 1183.3146 1187.5553 1196.0576 1201.2263 1218.7709 1225.9770 1236.9107 1250.2766 1265.8675 1267.4443 1275.6132 1281.8203 1290.1499 1293.5010 1296.0781 1300.7852 1309.6915 1321.4238 1323.4175 1328.3484 1334.0011 1338.9566 1354.3614 1356.8729 1358.7492 1366.9458 1370.4580 1390.5786 1394.6044 1405.5964 1435.9470 1437.2130 1443.5001 1459.3561 1463.1194 1467.8892 1468.7292 1472.3313 1477.6674 1482.7498 1483.1260 1486.6483 1488.3612 1491.9657 1493.7198 1583.6857 1619.9794 1621.7379 2870.3727 2915.1116 2925.7768 2955.6500 2970.0883 2972.7023 2975.6239 2980.0184 2982.6124 2987.3257 2993.8502 2995.0665 2997.3835 2999.6337 3017.6109 3029.7590 3031.2835 3045.2358 3053.8692 3055.9706 3063.5809 3073.8576 3079.6411 3079.7141 3080.0121 3081.4593 3083.0427 3083.0975 3100.0929 3126.6646 3148.6870 3561.5172 6.1749 3.9730 4.2224 3.7182 3.5685 3.1057 1.0753 2.7432 3.2006 3.0559 2.4170 3.1894 2.6500 2.2188 1.3460 1.5682 1.2322 2.1436 2.3413 2.0795 2.7253 2.3648 1.4167 2.7353 3.0296 3.0761 3.7123 2.9702 3.1336 2.9162 3.5691 3.1093 3.3386 3.4890 2.9851 3.5299 2.6249 2.8007 3.4152 3.2515 3.5883 3.1328 3.0401 3.4222 3.6172 2.9868 2.8322 2.9844 2.0808 1.9926 2.2081 2.2444 2.6754 2.1371 1.7048 1.8134 2.0059 2.0010 1.8661 1.6667 1.9713 1.9645 1.9499 2.2350 2.1722 2.0170 2.3543 1.6906 2.0479 1.9902 1.8950 1.7511 2.4236 2.6685 2.1766 2.8089 1.8370 1.8384 2.1760 2.3318 2.0049 1.8073 1.8810 1.9258 2.2747 1.7661 1.8353 2.3316 1.9914 1.2685 1.8957 1.5425 1.3741 1.5822 1.3538 1.5678 1.6521 1.4339 1.4437 1.4544 1.5366 1.3875 1.3989 1.4198 1.3671 1.7861 1.7246 1.8313 1.3976 1.5791 1.2523 1.3750 1.2010 1.2117 1.1881 1.0614 1.0797 1.0779 1.0692 1.0880 1.0793 1.0788 1.0834 1.0756 1.0532 1.0501 1.0510 1.0543 1.0755 1.0629 10.1973 7.4340 8.1357 1.0795 1.0808 1.0792 1.0657 1.0780 1.0601 1.0649 1.0362 1.0625 1.0370 1.0526 1.0355 1.0573 1.0493 1.0631 1.0992 1.0988 1.0983 1.1004 1.1009 1.0961 1.0993 1.0970 1.0969 1.0990 1.0994 1.0988 1.1017 1.0983 1.1029 1.0901 1.0657 0.0038 0.0037 0.0092 0.0106 0.0148 0.0240 0.0110 0.0344 0.0411 0.0444 0.0423 0.0666 0.0647 0.0625 0.0416 0.0505 0.0418 0.0825 0.0966 0.0921 0.1237 0.1149 0.0735 0.1639 0.2047 0.2169 0.2988 0.2423 0.2587 0.2712 0.3485 0.3243 0.3815 0.4317 0.4089 0.5296 0.3960 0.4555 0.5828 0.5751 0.7050 0.6375 0.6679 0.8031 0.8943 0.8031 0.7878 0.9618 0.7484 0.7356 0.8556 0.8801 1.1257 0.9212 0.7809 0.8441 0.9666 0.9789 0.9333 0.8413 1.0284 1.0408 1.0435 1.2256 1.2348 1.1620 1.3728 1.0210 1.2405 1.2458 1.1920 1.1252 1.6067 1.7749 1.4711 1.9629 1.3254 1.3451 1.6072 1.7431 1.5051 1.3863 1.4579 1.5358 1.8389 1.4570 1.5250 1.9652 1.6930 1.1102 1.6788 1.3905 1.2656 1.4938 1.2814 1.5031 1.5993 1.4062 1.4232 1.4394 1.5319 1.4022 1.4392 1.4651 1.4212 1.8727 1.8216 1.9792 1.5161 1.7177 1.3787 1.5216 1.3683 1.3885 1.3830 1.2894 1.3140 1.3233 1.3416 1.3722 1.3702 1.3711 1.3837 1.3838 1.3642 1.3609 1.3686 1.3760 1.4105 1.3973 15.0687 11.4945 12.6068 5.2403 5.4115 5.4428 5.4850 5.6028 5.5197 5.5553 5.4218 5.5689 5.4524 5.5585 5.4728 5.5967 5.5625 5.7036 5.9451 5.9489 6.0011 6.0466 6.0574 6.0610 6.1200 6.1298 6.1296 6.1427 6.1507 6.1537 6.1698 6.2190 6.3528 6.3674 7.9642 3.6213 2.2948 1.2276 2.7940 1.4670 0.8843 0.1590 0.2787 1.5638 0.9384 0.8675 0.5360 0.8993 0.7840 2.8433 0.2794 130.7651 16.8231 1.3625 1.5688 13.1112 2.7833 0.4480 1.6047 1.7178 4.1007 1.8238 0.8354 0.7620 1.8196 5.4286 0.1606 2.6210 3.8614 1.0613 4.0980 0.4067 0.3641 3.6167 5.7107 9.5350 4.9786 1.8793 1.4621 0.8001 4.5682 9.2210 2.1013 4.3539 1.1697 6.0051 0.1357 6.3622 1.8891 23.8842 3.3112 7.7169 8.7749 9.5022 2.5210 12.2288 13.2225 45.4159 4.3975 2.6162 2.6408 1.0040 9.1279 7.9711 1.1372 3.2743 0.0358 8.2611 3.7317 1.6151 14.4790 19.6953 14.6427 1.9183 25.1281 4.3301 3.9881 1.5824 95.8708 7.8426 7.7764 17.3203 2.1559 22.8467 9.2090 5.5364 24.5190 5.2486 11.8136 6.2450 24.8523 25.3444 10.5341 3.1617 4.3240 9.2173 3.6561 2.1527 4.3135 3.0455 13.4587 15.7593 5.4851 0.5716 7.3163 68.2709 4.6847 17.6801 15.6047 29.2811 17.9527 19.6549 20.7544 4.7382 2.8282 10.4296 6.2888 7.8786 10.3298 11.0974 6.7336 18.4253 3.3221 9.7917 9.1651 141.9764 260.3591 53.0225 29.5340 14.7416 9.7976 19.7213 24.9984 38.1535 24.6074 28.5241 25.7416 17.6080 7.1428 2.1429 32.4187 36.7644 20.3250 36.8683 20.5545 46.1893 34.5127 24.4199 21.9492 31.6278 7.8325 10.2115 64.9423 16.2811 28.8894 28.9166 19.7916 17.4449 6.2090 2.4959 8 8 8 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 -0.12 0.08 0.03 0.05 -0.06 0.15 0.16 0.00 0.32 -0.02 0.01 -0.05 0.00 -0.01 -0.04 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.02 0.00 -0.07 -0.04 0.02 0.05 -0.01 0.01 -0.13 0.00 -0.02 -0.17 -0.01 0.00 0.03 -0.01 -0.01 -0.11 -0.04 0.01 0.11 -0.01 0.01 -0.10 0.00 0.00 -0.04 0.08 -0.07 -0.03 0.01 0.01 -0.06 -0.06 0.00 -0.07 -0.01 0.00 0.09 0.00 -0.02 0.06 0.06 -0.01 0.07 -0.01 0.00 -0.13 0.08 -0.01 0.16 -0.06 0.04 0.05 -0.06 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