Gaussian 09 GINC-KIMIK2021 CBGUSER 000029518 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.2273999999999 0 1 AuxInfo=1/0/N:18,16,22,17,13,11,12,20,9,15,8,19,14,21,5,3,6,10,7,4,1,2/CRV:4.3,13.3/rA:56NNCCCCCCCCCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s10s11;s5;s7;s7;s4;s13s14;s7;s14;s15;s2s19s20;s2;s3;s5;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s1;s1;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14926.inp" -scrdir="/scratch/" chk=000029518.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000029518 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 22 22 22 10 51 52 21 22 53 4 5 11 23 8 10 16 6 13 24 7 9 25 14 15 18 9 26 27 28 29 12 30 12 31 32 33 34 17 35 36 17 19 20 37 38 39 40 41 42 43 44 45 21 46 47 21 48 49 50 54 55 56 1.4543 1.0187 1.019 1.4631 1.4543 1.0195 1.5415 1.5318 1.5283 1.1034 1.5345 1.5479 1.5509 1.5568 1.5359 1.096 1.5816 1.554 1.1024 1.535 1.5574 1.5477 1.5386 1.0976 1.0965 1.0936 1.0958 1.5443 1.0988 1.542 1.0948 1.0957 1.0965 1.0957 1.495 1.0967 1.0971 1.3445 1.5144 1.5308 1.0987 1.0966 1.0931 1.0943 1.0962 1.0875 1.0952 1.0948 1.0947 1.5315 1.0961 1.0975 1.53 1.0972 1.0974 1.0991 1.0952 1.094 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 51 21 21 22 4 4 4 5 5 11 3 3 3 8 8 10 3 3 3 6 6 13 5 5 5 7 7 9 6 6 6 14 14 15 4 4 4 9 9 26 6 6 6 8 8 28 1 1 1 4 4 12 3 3 3 12 12 31 10 10 10 11 11 33 5 5 5 17 17 35 7 7 17 7 7 7 20 20 37 4 4 4 39 39 40 13 13 14 7 7 7 43 43 44 14 14 14 21 21 46 15 15 15 21 21 48 2 2 2 19 19 20 2 2 2 54 54 55 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 51 52 52 22 53 53 5 11 23 11 23 23 8 10 16 10 16 16 6 13 24 13 24 24 7 9 25 9 25 25 14 15 18 15 18 18 9 26 27 26 27 27 8 28 29 28 29 29 4 12 30 12 30 30 12 31 32 31 32 32 11 33 34 33 34 34 17 35 36 35 36 36 17 19 19 20 37 38 37 38 38 39 40 41 40 41 41 14 42 42 43 44 45 44 45 45 21 46 47 46 47 47 21 48 49 48 49 49 19 20 50 20 50 50 54 55 56 55 56 56 110.2479 109.6407 106.1673 110.7072 110.377 109.608 113.2445 103.8745 108.0345 118.8802 106.3682 105.8485 107.771 98.8129 113.8515 115.0177 109.866 111.1835 109.5279 110.7038 109.2599 110.1266 109.5339 107.6563 111.4384 112.8068 105.7282 114.0886 106.8278 105.1964 110.8253 108.2303 111.2905 109.1007 108.0159 109.3488 111.3988 110.143 110.6778 108.582 109.5251 106.3658 113.9435 110.6001 109.6676 108.2491 107.8934 106.1602 116.696 113.1528 106.5741 103.6376 108.8625 107.5887 104.3608 111.7795 111.5306 111.2533 110.3369 107.6168 105.8497 112.2063 110.7711 109.5177 111.3888 107.1641 113.6194 109.0332 110.6495 108.7053 107.8359 106.7552 122.891 117.2105 119.8982 114.473 109.5269 110.34 107.7956 108.0856 106.2702 112.7615 112.6332 110.5885 106.6242 106.7266 107.1469 124.7622 115.5773 119.6602 112.3766 111.8047 111.6991 106.6979 106.025 107.8928 111.5263 108.76 108.8795 110.6549 110.5761 106.2797 110.9105 109.7924 108.8693 110.7284 109.9591 106.4657 110.5267 109.6219 108.8688 110.8645 109.2875 107.6009 108.5363 112.6844 112.2928 106.4441 106.8131 109.7224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 51 51 51 52 52 52 22 22 22 53 53 53 21 21 21 53 53 53 5 5 5 11 11 11 23 23 23 4 4 4 11 11 11 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 10 10 10 16 16 16 3 3 3 8 8 8 16 16 16 3 3 3 8 8 8 10 10 10 3 3 3 13 13 13 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 9 9 9 25 25 25 5 5 5 7 7 7 25 25 25 6 6 15 15 18 18 6 6 6 14 14 14 18 18 18 6 6 6 14 14 14 15 15 15 4 4 4 26 26 26 27 27 27 1 1 1 4 4 4 30 30 30 3 3 3 31 31 31 32 32 32 5 5 35 35 36 36 7 7 19 19 7 7 7 17 17 17 7 7 7 37 37 37 38 38 38 14 14 14 46 46 46 47 47 47 15 15 15 48 48 48 49 49 49 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 10 10 10 10 10 10 21 21 21 21 21 21 22 22 22 22 22 22 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 4 12 30 4 12 30 19 20 50 19 20 50 54 55 56 54 55 56 8 10 16 8 10 16 8 10 16 6 13 24 6 13 24 6 13 24 12 31 32 12 31 32 12 31 32 9 26 27 9 26 27 9 26 27 1 12 30 1 12 30 1 12 30 39 40 41 39 40 41 39 40 41 7 9 25 7 9 25 7 9 25 17 35 36 17 35 36 17 35 36 14 15 18 14 15 18 14 15 18 8 28 29 8 28 29 8 28 29 17 19 17 19 17 19 20 37 38 20 37 38 20 37 38 43 44 45 43 44 45 43 44 45 6 28 29 6 28 29 6 28 29 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 14 42 14 42 14 42 13 42 13 42 21 46 47 21 46 47 21 48 49 21 48 49 21 48 49 2 20 50 2 20 50 2 20 50 2 19 50 2 19 50 2 19 50 64.2655 -55.8712 -173.9165 -52.2708 -172.4075 69.5472 -60.4283 177.0761 59.6177 61.1133 -61.3824 -178.8407 -166.8556 75.5148 -49.0037 71.1511 -46.4785 -170.997 -62.4269 177.6337 59.7054 167.217 47.2775 -70.6508 55.115 -64.8245 177.2472 57.8118 179.4362 -62.1702 -179.8469 -58.2225 60.1711 -60.6992 60.9252 179.3188 -32.6817 -153.0292 86.4403 -159.5871 80.0653 -40.4651 80.9976 -39.35 -159.8805 57.573 -62.977 179.6855 166.6669 46.1169 -71.2205 -66.9894 172.4605 55.1231 -168.8002 -43.7098 70.5884 76.7942 -158.1153 -43.8171 -48.8706 76.2199 -169.4819 -58.6167 62.1189 -178.0241 62.3527 -176.9117 -57.0547 -169.1651 -48.4295 71.4276 -178.4844 -48.6332 65.8133 59.5448 -170.6041 -56.1576 -58.6701 71.181 -174.3725 -164.3746 74.2179 -42.905 -43.1033 -164.5107 78.3664 76.2612 -45.1462 -162.2691 -44.318 -163.9143 75.9048 -173.4951 66.9086 -53.2723 70.707 -48.8892 -169.0702 47.4686 -74.7362 168.5137 175.9546 53.7498 -63.0004 -67.2991 170.4961 53.746 14.3793 -165.4014 133.4524 -46.3283 -107.7757 72.4436 168.7142 47.5359 -69.1118 48.0387 -73.1396 170.2127 -69.898 168.9237 52.2761 -174.2494 -54.2911 66.7297 -52.3809 67.5774 -171.4018 66.2329 -173.8088 -52.7881 -52.2721 71.217 -174.3003 69.1908 -167.3202 -52.8375 -175.0482 -51.5592 62.9236 152.1107 32.7029 -87.0158 24.7713 -94.6365 145.6447 -90.4366 150.1555 30.4368 4.6696 125.8321 -115.8024 125.369 -113.4685 4.897 -115.2586 5.9039 124.2693 13.4574 -166.3668 135.0478 -44.7764 -109.5692 70.6066 1.4257 -178.7568 -178.7993 1.0182 50.825 173.1305 -71.4629 -128.9626 -6.6571 108.7495 -55.2973 67.3984 -176.4121 66.8295 -170.4747 -54.2853 -178.6913 -55.9955 60.194 -175.9549 -54.1888 64.2508 62.8362 -175.3977 -56.9581 -54.6483 67.1177 -174.4427 179.2356 56.9411 -62.5156 57.0837 -65.2108 175.3326 -60.2942 177.4113 57.9546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 20100 NPrTT= 99354 LenC2= 17744 LenP2D= 55802. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.56D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00235 0.00278 0.00311 0.00410 0.00479 0.00536 0.00561 0.00608 0.00774 0.00860 0.00970 0.00998 0.01195 0.01499 0.01641 0.01692 0.01978 0.02265 0.02339 0.02414 0.02548 0.02687 0.03102 0.03346 0.03580 0.03728 0.03815 0.03931 0.04018 0.04076 0.04368 0.04464 0.04588 0.04680 0.04755 0.04795 0.04837 0.04894 0.04952 0.05043 0.05183 0.05244 0.05321 0.05379 0.05388 0.05409 0.05447 0.05504 0.05526 0.05608 0.05636 0.05821 0.05905 0.06059 0.06152 0.06847 0.06933 0.07061 0.07244 0.07474 0.07557 0.07663 0.07984 0.08102 0.08118 0.08187 0.08600 0.08753 0.09116 0.09429 0.09508 0.10041 0.10350 0.10829 0.11334 0.11917 0.12291 0.12890 0.13712 0.13862 0.14585 0.14921 0.15776 0.15904 0.15941 0.15983 0.16000 0.16000 0.16000 0.16002 0.16011 0.16036 0.16089 0.16164 0.16274 0.17170 0.17858 0.18712 0.19438 0.19785 0.21805 0.22190 0.22732 0.24900 0.25526 0.26096 0.26448 0.26683 0.27011 0.27396 0.27570 0.27644 0.28025 0.28261 0.28434 0.28539 0.28693 0.28952 0.29154 0.29558 0.29849 0.30737 0.31919 0.33270 0.33489 0.33761 0.33812 0.33831 0.33900 0.33963 0.33979 0.33985 0.34002 0.34042 0.34060 0.34069 0.34081 0.34116 0.34123 0.34146 0.34155 0.34164 0.34188 0.34224 0.34235 0.34251 0.34261 0.34303 0.34342 0.34350 0.34725 0.34977 0.35104 0.35404 0.37027 0.37830 0.39598 0.44495 0.44553 0.44938 0.53638 RFO step: Lambda=-2.77588034D-07. 1 2 3 0.00135315 0.00000129 0.00000000 0.00000156 0.00000108 0.00000108 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 2.77344 1.93600 1.93513 2.79555 2.78676 1.94542 2.93744 2.91320 2.93485 2.11013 2.91919 2.98165 2.92833 2.95477 2.92212 2.09809 2.98171 2.94521 2.10749 2.91609 2.96517 2.95014 2.93360 2.09982 2.09756 2.08966 2.09197 2.95991 2.09918 2.95997 2.08722 2.09240 2.09213 2.08538 2.85854 2.09561 2.10474 2.57346 2.88050 2.91887 2.09811 2.09186 2.08457 2.08935 2.09143 2.08066 2.08573 2.08837 2.08892 2.95446 2.09044 2.10208 2.91384 2.09881 2.08981 2.09886 2.08858 2.11000 2.09020 1.99993 2.01303 1.96632 2.03719 1.94363 1.96192 1.99572 1.81811 1.84134 2.08309 1.84839 1.86007 1.87839 1.73922 1.98011 2.01125 1.93536 1.91313 1.91498 1.93585 1.90770 1.91386 1.90615 1.88486 1.95873 1.96874 1.83946 1.97042 1.85064 1.86393 1.92375 1.89388 1.94601 1.88706 1.89983 1.91240 1.93657 1.90054 1.94117 1.91097 1.90693 1.86617 1.98803 1.91568 1.90822 1.89403 1.90030 1.85266 2.08412 1.94778 1.86397 1.80487 1.85940 1.89629 1.81673 1.95664 1.92965 1.95758 1.93929 1.86552 1.85833 1.91187 1.92932 1.94142 1.96522 1.85826 1.96855 1.91849 1.90662 1.91324 1.91237 1.84015 2.14352 2.03761 2.10205 2.00408 1.88802 1.90614 1.89054 1.90645 1.86346 1.95989 1.95328 1.92083 1.87190 1.87482 1.87942 2.17977 2.03573 2.06768 1.94596 1.93720 1.94386 1.87130 1.87172 1.89063 1.97064 1.90981 1.92653 1.92581 1.86567 1.86198 1.94555 1.92550 1.92299 1.90390 1.90126 1.86257 2.00220 1.91865 1.86569 1.90030 1.88457 1.88899 1.90974 2.01588 1.90355 1.88039 1.87447 1.87475 1.15906 -0.94640 -3.01645 -1.16700 3.01073 0.94068 -1.15778 2.97725 0.93078 1.12748 -1.02068 -3.06715 -3.05478 1.10361 -1.00902 0.95170 -1.17310 2.99746 -1.06438 3.11540 1.08351 2.91494 0.81154 -1.22035 0.95939 -1.14402 3.10728 0.97650 3.09360 -1.11326 -3.13819 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0.00010 0.00016 -0.00009 -0.00009 0.00014 -0.00014 0.00001 0.00000 0.00002 -0.00003 -0.00012 0.00005 0.00008 0.00000 -0.00008 0.00018 -0.00019 0.00003 0.00005 -0.00001 0.00009 0.00001 0.00002 -0.00012 0.00001 0.00007 0.00003 -0.00009 0.00002 0.00012 0.00009 -0.00015 -0.00016 0.00007 -0.00012 0.00002 0.00010 0.00004 -0.00011 0.00006 -0.00005 -0.00007 0.00011 -0.00021 0.00012 0.00008 0.00007 -0.00011 0.00005 0.00000 -0.00009 -0.00024 0.00010 0.00023 0.00001 0.00003 -0.00006 -0.00002 -0.00002 0.00002 0.00004 -0.00005 -0.00030 -0.00026 0.00034 0.00013 0.00015 -0.00023 0.00005 -0.00002 0.00018 0.00002 0.00001 -0.00180 -0.00204 -0.00195 0.00149 0.00124 0.00133 0.00007 -0.00011 0.00001 -0.00076 -0.00094 -0.00082 -0.00267 -0.00275 -0.00278 -0.00170 -0.00178 -0.00181 -0.00024 -0.00038 -0.00048 -0.00053 -0.00066 -0.00076 -0.00057 -0.00071 -0.00081 -0.00038 -0.00044 -0.00043 0.00011 0.00004 0.00005 -0.00017 -0.00024 -0.00022 0.00090 0.00103 0.00094 0.00056 0.00070 0.00061 0.00095 0.00108 0.00099 0.00047 0.00053 0.00038 0.00067 0.00073 0.00057 0.00053 0.00059 0.00044 0.00010 0.00021 0.00022 -0.00001 0.00011 0.00012 0.00024 0.00035 0.00037 -0.00008 -0.00009 0.00007 -0.00020 -0.00021 -0.00005 -0.00027 -0.00029 -0.00013 0.00052 0.00047 0.00071 0.00053 0.00048 0.00072 0.00047 0.00042 0.00066 0.00043 0.00035 0.00027 0.00036 0.00028 0.00020 0.00047 0.00038 0.00031 -0.00115 -0.00137 -0.00157 -0.00127 -0.00150 -0.00169 -0.00121 -0.00143 -0.00163 -0.00013 -0.00016 -0.00029 -0.00021 -0.00024 -0.00037 -0.00039 -0.00042 -0.00055 0.00110 0.00022 0.00127 0.00040 0.00139 0.00051 -0.00054 -0.00046 -0.00067 -0.00041 -0.00032 -0.00053 -0.00037 -0.00029 -0.00050 -0.00142 -0.00140 -0.00119 -0.00192 -0.00189 -0.00169 -0.00168 -0.00166 -0.00145 -0.00024 -0.00010 -0.00001 -0.00031 -0.00017 -0.00008 -0.00019 -0.00005 0.00004 0.00059 0.00085 0.00073 0.00034 0.00061 0.00048 0.00043 0.00070 0.00057 -0.00074 -0.00094 -0.00099 -0.00079 -0.00098 -0.00103 -0.00073 -0.00093 -0.00097 -0.00045 -0.00037 -0.00033 -0.00025 -0.00037 -0.00029 -0.00034 -0.00042 0.00057 0.00049 -0.00043 -0.00037 -0.00056 -0.00129 -0.00123 -0.00141 0.00050 0.00045 0.00046 0.00057 0.00052 0.00052 0.00049 0.00044 0.00044 0.00037 0.00020 0.00064 0.00042 0.00025 0.00069 0.00023 0.00006 0.00050 -0.00022 -0.00019 -0.00061 -0.00016 -0.00012 -0.00055 -0.00021 -0.00018 -0.00060 2.77384 1.93621 1.93536 2.79591 2.78684 1.94558 2.93744 2.91334 2.93491 2.11011 2.91903 2.98147 2.92844 2.95470 2.92213 2.09809 2.98164 2.94527 2.10758 2.91611 2.96509 2.95014 2.93366 2.09985 2.09760 2.08967 2.09195 2.95984 2.09922 2.96021 2.08724 2.09239 2.09215 2.08534 2.85870 2.09563 2.10476 2.57342 2.88071 2.91895 2.09814 2.09186 2.08458 2.08933 2.09149 2.08067 2.08576 2.08837 2.08893 2.95398 2.09045 2.10214 2.91379 2.09884 2.08977 2.09892 2.08856 2.11005 2.09025 1.99899 2.01213 1.96547 2.03695 1.94322 1.96179 1.99576 1.81840 1.84129 2.08310 1.84812 1.86002 1.87838 1.73936 1.98017 2.01132 1.93514 1.91312 1.91492 1.93590 1.90764 1.91381 1.90625 1.88487 1.95858 1.96898 1.83954 1.97033 1.85051 1.86398 1.92343 1.89405 1.94603 1.88732 1.89966 1.91245 1.93636 1.90057 1.94124 1.91102 1.90692 1.86625 1.98796 1.91584 1.90809 1.89400 1.90028 1.85275 2.08428 1.94769 1.86388 1.80501 1.85926 1.89629 1.81673 1.95666 1.92962 1.95746 1.93934 1.86560 1.85834 1.91180 1.92950 1.94123 1.96525 1.85832 1.96854 1.91858 1.90663 1.91326 1.91225 1.84017 2.14358 2.03764 2.10196 2.00410 1.88814 1.90624 1.89039 1.90628 1.86353 1.95977 1.95330 1.92093 1.87193 1.87471 1.87948 2.17972 2.03566 2.06779 1.94576 1.93733 1.94394 1.87137 1.87160 1.89068 1.97064 1.90972 1.92629 1.92590 1.86590 1.86199 1.94558 1.92544 1.92297 1.90388 1.90129 1.86261 2.00214 1.91835 1.86543 1.90065 1.88470 1.88915 1.90951 2.01593 1.90353 1.88057 1.87449 1.87476 1.15726 -0.94844 -3.01840 -1.16551 3.01197 0.94201 -1.15771 2.97714 0.93079 1.12671 -1.02162 -3.06797 -3.05745 1.10085 -1.01180 0.95000 -1.17488 2.99565 -1.06462 3.11503 1.08304 2.91441 0.81087 -1.22111 0.95882 -1.14473 3.10647 0.97613 3.09316 -1.11369 -3.13809 -1.02105 1.05529 -1.04334 1.07369 -3.13315 -0.57163 -2.69118 1.51222 -2.82406 1.33957 -0.74021 1.37041 -0.74914 -2.82892 1.00425 -1.10018 3.13074 2.92660 0.82217 -1.23010 -1.17077 3.00798 0.95571 -2.90980 -0.73380 1.26354 1.36942 -2.73776 -0.74043 -0.82774 1.34826 -2.93759 -1.05463 1.05184 3.14110 1.06148 -3.11524 -1.02598 -2.98167 -0.87521 1.21405 -3.08456 -0.83520 1.19238 1.06836 -2.96547 -0.93789 -0.99391 1.25545 -3.00015 -2.87762 1.26463 -0.74663 -0.75994 -2.90087 1.37105 1.31556 -0.82537 -2.83663 -0.78897 -2.85255 1.32264 -3.03763 1.18198 -0.92601 1.21059 -0.85299 -2.96098 0.85046 -1.27710 2.98040 3.09373 0.96617 -1.05952 -1.16250 2.99313 0.96744 0.24559 -2.89377 2.31330 -0.82607 -1.89353 1.25029 2.95104 0.83771 -1.18443 0.86471 -1.24862 3.01243 -1.20351 2.96634 0.94420 -2.97519 -0.89013 1.21818 -0.84975 1.23531 -2.93957 1.21080 -2.98732 -0.87901 -0.94233 1.19726 -3.07656 1.15590 -2.98770 -0.97833 -3.08875 -0.94916 1.06020 2.66106 0.56026 -1.48223 0.39893 -1.70186 2.53883 -1.57162 2.61077 0.56828 0.09869 2.18040 -2.01854 2.21770 -1.98377 0.10047 -1.97854 0.10317 2.18741 0.23614 -2.89944 2.38004 -0.75553 -1.89169 1.25592 0.03266 -3.11505 -3.11124 0.02424 0.90581 3.05803 -1.18132 -2.23361 -0.08139 1.96244 -0.99355 1.12448 -3.10662 1.11856 -3.04660 -0.99451 -3.14124 -1.02321 1.02888 -3.09443 -0.93663 1.11101 1.04553 -3.07985 -1.03221 -0.97281 1.18499 -3.05056 -3.09801 0.97831 -1.06650 1.05466 -1.15221 3.08616 -0.97233 3.10398 1.05917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000017 0.006857 0.001353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.342409e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 22 22 22 10 51 52 21 22 53 4 5 11 23 8 10 16 6 13 24 7 9 25 14 15 18 9 26 27 28 29 12 30 12 31 32 33 34 17 35 36 17 19 20 37 38 39 40 41 42 43 44 45 21 46 47 21 48 49 50 54 55 56 1.4676 1.0245 1.024 1.4793 1.4747 1.0295 1.5544 1.5416 1.5531 1.1166 1.5448 1.5778 1.5496 1.5636 1.5463 1.1103 1.5779 1.5585 1.1152 1.5431 1.5691 1.5611 1.5524 1.1112 1.11 1.1058 1.107 1.5663 1.1108 1.5663 1.1045 1.1073 1.1071 1.1035 1.5127 1.109 1.1138 1.3618 1.5243 1.5446 1.1103 1.107 1.1031 1.1056 1.1067 1.101 1.1037 1.1051 1.1054 1.5634 1.1062 1.1124 1.5419 1.1106 1.1059 1.1107 1.1052 1.1166 1.1061 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 10 51 21 21 22 4 4 4 5 5 11 3 3 3 8 8 10 3 3 3 6 6 13 5 5 5 7 7 9 6 6 6 14 14 15 4 4 4 9 9 26 6 6 6 8 8 28 1 1 1 4 4 12 3 3 3 12 12 31 10 10 10 11 11 33 5 5 5 17 17 35 7 7 17 7 7 7 20 20 37 4 4 4 39 39 40 13 13 14 7 7 7 43 43 44 14 14 14 21 21 46 15 15 15 21 21 48 2 2 2 19 19 20 2 2 2 54 54 55 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 51 52 52 22 53 53 5 11 23 11 23 23 8 10 16 10 16 16 6 13 24 13 24 24 7 9 25 9 25 25 14 15 18 15 18 18 9 26 27 26 27 27 8 28 29 28 29 29 4 12 30 12 30 30 12 31 32 31 32 32 11 33 34 33 34 34 17 35 36 35 36 36 17 19 19 20 37 38 37 38 38 39 40 41 40 41 41 14 42 42 43 44 45 44 45 45 21 46 47 46 47 47 21 48 49 48 49 49 19 20 50 20 50 50 54 55 56 55 56 56 114.5873 115.3381 112.6621 116.7226 111.3616 112.4098 114.3464 104.17 105.5009 119.3522 105.9048 106.5741 107.6236 99.6501 113.4517 115.2361 110.888 109.6141 109.7201 110.916 109.3029 109.6561 109.2144 107.9943 112.2268 112.8007 105.3935 112.897 106.0341 106.7951 110.2226 108.5114 111.498 108.1207 108.8523 109.5725 110.9575 108.8931 111.2206 109.4907 109.2588 106.9238 113.9056 109.7603 109.3331 108.52 108.879 106.1493 119.4112 111.5993 106.7977 103.4113 106.5358 108.6491 104.091 112.1072 110.5607 112.161 111.113 106.8862 106.4747 109.5423 110.5416 111.2353 112.599 106.4706 112.7898 109.9214 109.2412 109.6206 109.5708 105.4329 122.8144 116.7466 120.4387 114.8251 108.1753 109.2141 108.3198 109.2313 106.7684 112.2932 111.9147 110.0556 107.2517 107.4193 107.6828 124.8915 116.6386 118.4691 111.4956 110.9935 111.3751 107.2176 107.2414 108.3252 112.9092 109.4241 110.3819 110.3405 106.8947 106.6837 111.4717 110.3229 110.1795 109.0853 108.9345 106.7172 114.7174 109.9306 106.8961 108.8794 107.9781 108.2314 109.4201 115.5015 109.0653 107.7385 107.3992 107.4154 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 51 51 51 52 52 52 22 22 22 53 53 53 21 21 21 53 53 53 5 5 5 11 11 11 23 23 23 4 4 4 11 11 11 23 23 23 4 4 4 5 5 5 23 23 23 3 3 3 10 10 10 16 16 16 3 3 3 8 8 8 16 16 16 3 3 3 8 8 8 10 10 10 3 3 3 13 13 13 24 24 24 3 3 3 6 6 6 24 24 24 5 5 5 9 9 9 25 25 25 5 5 5 7 7 7 25 25 25 6 6 15 15 18 18 6 6 6 14 14 14 18 18 18 6 6 6 14 14 14 15 15 15 4 4 4 26 26 26 27 27 27 1 1 1 4 4 4 30 30 30 3 3 3 31 31 31 32 32 32 5 5 35 35 36 36 7 7 19 19 7 7 7 17 17 17 7 7 7 37 37 37 38 38 38 14 14 14 46 46 46 47 47 47 15 15 15 48 48 48 49 49 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 10 10 10 10 10 10 21 21 21 21 21 21 22 22 22 22 22 22 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 4 12 30 4 12 30 19 20 50 19 20 50 54 55 56 54 55 56 8 10 16 8 10 16 8 10 16 6 13 24 6 13 24 6 13 24 12 31 32 12 31 32 12 31 32 9 26 27 9 26 27 9 26 27 1 12 30 1 12 30 1 12 30 39 40 41 39 40 41 39 40 41 7 9 25 7 9 25 7 9 25 17 35 36 17 35 36 17 35 36 14 15 18 14 15 18 14 15 18 8 28 29 8 28 29 8 28 29 17 19 17 19 17 19 20 37 38 20 37 38 20 37 38 43 44 45 43 44 45 43 44 45 6 28 29 6 28 29 6 28 29 11 33 34 11 33 34 11 33 34 10 33 34 10 33 34 10 33 34 14 42 14 42 14 42 13 42 13 42 21 46 47 21 46 47 21 48 49 21 48 49 21 48 49 2 20 50 2 20 50 2 20 50 2 19 50 2 19 50 2 19 66.4092 -54.2248 -172.8297 -66.8641 172.5019 53.897 -66.3356 170.5839 53.3297 64.5997 -58.4808 -175.735 -175.0261 63.2321 -57.8124 54.5284 -67.2135 171.7421 -60.9844 178.4994 62.0808 167.0139 46.4977 -69.9209 54.9688 -65.5474 178.0341 55.9495 177.2502 -63.7849 -179.8051 -58.5044 60.4605 -59.7692 61.5315 -179.5036 -32.8037 -154.2526 86.5897 -161.8393 76.7119 -42.4459 78.4644 -42.9845 -162.1423 57.5122 -63.0663 179.3565 167.6436 47.0651 -70.5121 -67.1111 172.3104 54.7332 -166.7247 -42.0554 72.3828 78.4624 -156.8682 -42.4301 -47.44 77.2294 -168.3325 -60.4214 60.2711 179.9676 60.8297 -178.4778 -58.7813 -170.8216 -50.1291 69.5674 -176.7622 -47.8805 68.2774 61.1823 -169.936 -53.7781 -56.9738 71.9079 -171.9342 -164.9004 72.438 -42.7946 -43.5619 -166.2236 78.5438 75.3496 -47.312 -162.5446 -45.1391 -163.3602 75.8716 -173.9705 67.8084 -52.9598 69.4307 -48.7904 -169.5587 48.735 -73.1635 170.7809 177.2693 55.3708 -60.6848 -66.584 171.5175 55.4619 14.0083 -165.8139 132.4691 -47.353 -108.5707 71.6071 169.1134 48.0235 -67.8245 49.5675 -71.5225 172.6296 -68.9348 169.9752 54.1273 -170.3842 -50.9206 69.8652 -48.5772 70.8864 -168.3278 69.4704 -171.066 -50.2802 -53.9778 68.6032 -176.2737 66.2462 -171.1728 -56.0497 -176.9613 -54.3803 60.7428 152.4339 32.0518 -84.9672 22.8379 -97.5442 145.4368 -90.0718 149.5462 32.5272 5.697 124.9818 -115.5975 127.1101 -113.6051 5.8155 -113.3203 5.9644 125.3851 13.5555 -166.1044 136.3852 -43.2746 -108.3646 71.9755 1.891 -178.4549 -178.2932 1.3609 51.9238 175.2334 -67.6527 -127.9028 -4.5932 112.5207 -56.9547 64.402 -178.0224 64.0561 -174.5872 -57.0115 -180.0076 -58.6509 58.9248 -177.3191 -53.6763 63.6196 59.8806 -176.4766 -59.1807 -55.7512 67.8916 -174.8125 -177.4898 56.0638 -61.071 60.4363 -66.0101 176.8551 -55.6984 177.8552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2273999999999 AuxInfo=1/0/N:18,16,22,17,13,11,12,20,9,15,8,19,14,21,5,3,6,10,7,4,1,2/CRV:4.3,13.3/rA:56NNCCCCCCCCCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s10s11;s5;s7;s7;s4;s13s14;s7;s14;s15;s2s19s20;s2;s3;s5;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s1;s1;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7899596 0.1364890 0.1251040 -9.89733 -9.89093 -9.88945 -9.88738 -9.88513 -9.88184 -9.88167 -9.88085 -9.88045 -9.88017 -9.87948 -9.87793 -9.87787 -9.87763 -9.87749 -9.87637 -9.87472 -0.82968 -0.81691 -0.77827 -0.75584 -0.71568 -0.71182 -0.68694 -0.67360 -0.65091 -0.63625 -0.61253 -0.61192 -0.59790 -0.58541 -0.55629 -0.54251 -0.53636 -0.50591 -0.50202 -0.49001 -0.47680 -0.44391 -0.43790 -0.43116 -0.42374 -0.41530 -0.40899 -0.40456 -0.39918 -0.39239 -0.38522 -0.37809 -0.37335 -0.36901 -0.35990 -0.35561 -0.35230 -0.34453 -0.34158 -0.33522 -0.33293 -0.32941 -0.32523 -0.32299 -0.30717 -0.30591 -0.29810 -0.29617 -0.29318 -0.28966 -0.28709 -0.27811 -0.27407 -0.26797 -0.26415 -0.26057 -0.25748 -0.23665 -0.23244 -0.19709 -0.16968 -0.15606 0.00042 0.05853 0.07172 0.07823 0.08498 0.08848 0.09044 0.10001 0.10401 0.10722 0.10928 0.11128 0.11987 0.12258 0.12707 0.12852 0.13147 0.13363 0.13739 0.14265 0.14960 0.15192 0.15473 0.15782 0.15962 0.16520 0.16738 0.17095 0.17555 0.17822 0.18145 0.18313 0.18837 0.19081 0.19715 0.20025 0.20393 0.20729 0.21061 0.21587 0.22037 0.22432 0.22935 0.23172 0.23285 0.23741 0.24113 0.24530 0.24966 0.25691 0.25862 0.26336 0.26795 0.27424 0.27596 0.28434 0.28785 0.29138 0.30024 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-0.05371 -0.07936 0.03984 -0.01926 0.03276 -0.11159 -0.11837 0.03073 -0.03051 -0.01955 -0.01752 -0.02458 -0.02709 0.01398 0.00787 -0.01279 -0.01255 0.01078 0.00698 0.00118 -0.00039 -0.01168 -0.02413 0.00820 0.03634 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 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 56 H 1S 2S 1 0.7657 0.1014 1.5868 1.7648 -157.7526 -133.5582 -135.3073 6.9541 -1.0203 -2.3718 -15.5466 8.6479 6.8987 6.9541 -1.0203 -2.3718 98.4906 1.8453 -13.9184 -14.7629 31.3427 83.4275 -0.1523 2.5110 -5.4703 -3.9768 -11128.3586 -1548.4963 -633.4482 230.4466 -79.9575 15.4668 8.4929 15.1274 11.5326 -1837.0393 -1710.1256 -368.0124 -83.3679 6.6595 -19.6718 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.2273999999999 AuxInfo=1/0/N:18,16,22,17,13,11,12,20,9,15,8,19,14,21,5,3,6,10,7,4,1,2/CRV:4.3,13.3/rA:56NNCCCCCCCCCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s10s11;s5;s7;s7;s4;s13s14;s7;s14;s15;s2s19s20;s2;s3;s5;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s1;s1;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7846667 0.1316370 0.1211487 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= 276 276 276 276 276 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 20100 NPrTT= 99354 LenC2= 17642 LenP2D= 55333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.25D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 275 275 275 275 275 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -890.213237418910 -890.373010445622 -0.159773026713 -890.743932610635 -0.370922165013 -890.742731067292 0.001201543343 -890.750475822029 -0.007744754737 -890.751604481332 -0.001128659303 -890.751644224474 -0.000039743142 -890.751917493696 -0.000273269221 -890.751918236540 -0.000000742845 -890.751918381841 -0.000000145301 -890.751918530542 -0.000000148701 -890.751918536431 -0.000000005889 -890.751918537521 -0.000000001090 -890.751918537645 -0.000000000124 -890.751918537647 -0.000000000002 -890.751918538 15 8.870769642203e+02 -6.050033671963e+03 2.281287849106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306126. IVT= 270950 IEndB= 270950 NGot= 939524096 MDV= 73286611 LenX= 73286611 LenY= 73203226 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.01238027e-01 3.99046282e-02 6.24281977e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009097521 -0.004721588 0.002167519 0.003133996 -0.003581496 -0.017317522 0.009184380 -0.000727812 0.009333154 0.008906584 -0.001903605 -0.003127900 0.001760182 -0.000228657 -0.008267060 0.001394452 0.000677960 0.006188407 -0.006042632 -0.002921512 -0.002446964 0.000511671 0.002037219 0.000277740 0.002098210 0.001635967 0.001920462 -0.002452529 0.002129417 0.001796611 0.001012186 0.008281439 0.000629821 -0.005389324 0.005007120 -0.002247134 -0.000293517 -0.001906304 0.003732545 0.003674972 -0.006800571 -0.000567365 0.000910157 -0.000336886 0.001185905 -0.000662234 0.002311884 -0.004599427 -0.006351761 0.005109800 -0.000229626 0.000111411 -0.002153961 0.002140862 -0.019024858 0.003472724 -0.003540636 -0.004605225 0.000279487 -0.002657535 0.000666705 -0.013342980 0.010949430 0.022604611 0.001906057 0.002649035 0.000509544 -0.004226072 -0.007225998 -0.000106848 -0.000791670 0.008445814 0.003044097 0.003206168 -0.007247848 -0.001786340 0.003099642 -0.008223796 -0.003293621 -0.008447427 0.001889428 0.001216575 -0.001689245 0.007847868 0.004875297 -0.004867571 -0.003043882 0.004206069 -0.001639432 -0.006485700 0.002433573 0.006103391 -0.001240157 0.002736956 0.002297690 0.006393336 -0.006506861 -0.002748920 0.003509411 -0.004612584 0.001853285 -0.002754397 -0.004048773 0.007056151 0.002035956 -0.005566109 0.002614627 -0.008917219 -0.002653526 0.003340555 -0.006408439 -0.005122141 -0.005383154 0.001667073 0.005887343 -0.000582345 0.001202037 -0.003888469 0.006318973 0.002345392 -0.003505109 -0.006244752 0.000060840 0.006263474 0.006752728 0.000041494 0.006163980 0.001520779 0.001058573 -0.004341167 0.004382820 0.002820135 -0.003011741 -0.006794236 -0.000410376 0.000963187 0.005003732 -0.001064983 0.005745754 -0.005754972 0.007154579 0.003142964 -0.000739093 0.007836387 0.004999519 -0.001864460 -0.003266154 0.000854200 0.003170933 -0.005411984 -0.007360304 0.004529046 0.010235086 -0.002335720 -0.011610069 -0.007854339 0.001516414 -0.007340243 0.007743316 0.008636619 0.001347332 -0.001175197 -0.002854006 0.013661706 0.004757250 -0.004252159 0.000240399 -0.004283829 0.022604611 0.005455557 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -890.768766742279 -890.768777968597 -0.000011226318 -890.768777789166 0.000000179431 -890.768778097255 -0.000000308090 -890.768778100091 -0.000000002836 -890.768778100436 -0.000000000345 -890.768778100471 -0.000000000035 -890.768778100446 0.000000000025 -890.768778100 8 8.858758210187e+02 -6.002326904733e+03 2.258342554371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306126. IVT= 270950 IEndB= 270950 NGot= 939524096 MDV= 73286611 LenX= 73286611 LenY= 73203226 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.970416 -13.963905 -9.916725 -9.914810 -9.907090 -9.904935 -9.891283 -9.891055 -9.890610 -9.888553 -9.885505 -9.885065 -9.884694 -9.883360 -9.883192 -9.882402 -9.882067 -9.881856 -9.881341 -9.881224 -9.877183 -9.875595 -0.812958 -0.800961 -0.771488 -0.747234 -0.708961 -0.703796 -0.679663 -0.668557 -0.644036 -0.629697 -0.609000 -0.605990 -0.591723 -0.581709 -0.553198 -0.537225 -0.530970 -0.502745 -0.496225 -0.488019 -0.468402 -0.441170 -0.434913 -0.425386 -0.419134 -0.410318 -0.405356 -0.400273 -0.394264 -0.388785 -0.379371 -0.372174 -0.367846 -0.365438 -0.357525 -0.351745 -0.346929 -0.341152 -0.336594 -0.331381 -0.328572 -0.326044 -0.322852 -0.319652 -0.305980 -0.303413 -0.296601 -0.293297 -0.290703 -0.288196 -0.284174 -0.273435 -0.272296 -0.266820 -0.262426 -0.258011 -0.254936 -0.237635 -0.230233 -0.195659 -0.164003 -0.155474 -0.003658 0.059671 0.070360 0.076834 0.085040 0.088070 0.089534 0.099895 0.103376 0.107205 0.107946 0.111582 0.117620 0.123019 0.124606 0.127265 0.130423 0.134171 0.135911 0.141347 0.147155 0.149060 0.152051 0.155594 0.156721 0.161920 0.164845 0.166955 0.169613 0.174529 0.178755 0.180747 0.182967 0.188305 0.192065 0.195661 0.201362 0.204244 0.206105 0.208570 0.213385 0.217161 0.222467 0.225816 0.228153 0.230492 0.238493 0.240176 0.243660 0.251682 0.253947 0.260225 0.262876 0.268125 0.270683 0.280165 0.281412 0.285055 0.296435 0.299773 0.309424 0.314943 0.320833 0.325370 0.329146 0.332547 0.340570 0.349967 0.355673 0.360358 0.365009 0.370250 0.378271 0.383111 0.383965 0.392245 0.392591 0.397627 0.411101 0.417326 0.427704 0.433534 0.435095 0.441253 0.450383 0.452181 0.456388 0.462367 0.466306 0.474368 0.478847 0.487584 0.497018 0.507442 0.515550 0.521538 0.524418 0.531850 0.535795 0.547210 0.557666 0.566075 0.571571 0.582819 0.591310 0.598362 0.605488 0.610634 0.626762 0.632917 0.643824 0.659637 0.669250 0.694265 0.697434 0.729482 0.736490 0.753024 0.773133 0.784174 0.800698 0.825936 0.832681 0.845920 0.880975 0.884505 0.905707 0.906423 0.930854 0.940294 0.941552 0.947561 0.965521 0.977093 0.984286 0.991318 1.003989 1.016644 1.017792 1.025421 1.034605 1.037413 1.044323 1.050905 1.074734 1.077086 1.085441 1.091273 1.106255 1.107933 1.117229 1.121942 1.128626 1.138634 1.149454 1.158933 1.174296 1.178886 1.192372 1.196894 1.203738 1.223281 1.236642 1.243021 1.251461 1.257702 1.292419 1.306519 1.322775 1.346223 1.356669 1.366626 1.416278 1.447829 1.457466 1.475197 1.512261 1.535082 1.600990 1.602967 1.649591 1.669645 22.420903 22.520585 22.548827 22.589786 22.612657 22.616922 22.623768 22.644083 22.653705 22.669223 22.672872 22.688392 22.704908 22.717078 22.726033 22.732022 22.759643 22.767693 22.792041 22.810079 31.534144 31.538968 22.048993 22.048651 15.959878 15.959625 15.958521 15.958633 15.954928 15.957831 15.957946 15.956982 15.956392 15.956427 15.956896 15.955586 15.957057 15.954981 15.956667 15.956731 15.958138 15.957066 15.955700 15.955911 1.707342 1.592211 1.384707 1.452758 1.408628 1.373195 1.424692 1.472560 1.440494 1.447210 1.436177 1.371158 1.401835 1.507597 1.440348 1.326475 1.385375 1.309472 1.358111 1.313896 1.100408 1.124403 1.253613 1.109841 1.137510 1.006802 1.113278 1.132706 1.093272 1.177610 1.033139 1.055710 1.207394 1.017562 1.090887 1.195610 1.057994 1.118769 1.097685 1.208690 1.087418 1.186200 1.184167 1.180927 1.284007 1.296967 1.339940 1.271682 1.258424 1.280895 1.215013 1.239555 1.291575 1.329183 1.240236 1.312174 1.196503 1.543458 1.470313 1.236214 1.674795 1.691602 1.413594 1.142372 1.142591 1.166277 1.095994 1.111135 1.097353 1.110044 1.157579 1.115100 1.127345 1.107568 1.179384 1.095395 1.103218 1.102896 1.114548 1.135597 0.990275 1.101262 1.192840 1.214245 1.180673 1.195727 1.203987 1.226276 1.325685 1.435728 1.194514 1.431837 1.230679 1.195389 1.219893 1.252783 1.363127 1.369370 1.404328 1.370090 1.252304 1.308398 1.397380 1.341686 1.357945 1.282693 1.457642 1.438995 1.432993 1.330646 1.451920 1.593588 1.535275 1.385372 1.400288 1.579940 1.590958 1.441140 1.830433 1.461925 1.418320 1.369392 1.679952 1.490896 1.589294 1.736502 1.850503 1.473971 1.747241 1.784583 1.732701 2.048611 1.698326 1.809428 1.687000 2.014036 1.871595 2.045315 2.067631 1.973026 2.115155 2.208936 2.366870 1.969439 2.270916 1.938940 1.949530 2.458250 1.912478 2.100520 2.134749 2.147426 1.953452 2.319134 2.407002 2.261981 1.848797 2.180289 2.219633 1.900150 2.355461 2.238263 2.368700 1.928746 1.853786 2.010349 2.035816 2.151496 1.902266 1.965588 2.041141 2.158147 2.072980 2.272061 2.132039 1.901423 2.113932 2.229403 2.021803 2.104387 2.065000 2.222967 2.361781 2.185933 2.522481 2.188714 2.861586 2.920333 2.831076 2.690036 2.981034 2.971205 2.825327 2.983093 2.911982 2.986272 2.775440 2.904007 3.006760 2.974292 2.865536 2.975536 2.889437 2.867558 2.893101 2.893319 2.712751 2.635799 2.784295 2.842039 2.779696 2.844096 2.809241 2.724125 2.805401 2.730873 2.803054 2.789182 2.746908 2.627364 2.817871 2.764910 2.710350 2.724379 2.768660 2.843111 2.724985 2.741614 2.786790 2.806439 2.834679 2.862687 2.964412 2.917312 2.950649 3.183179 3.422458 2.971124 3.054534 3.262933 3.418784 3.332956 3.345332 3.325369 57.416729 57.414823 57.398959 57.410523 57.412912 57.409276 57.404549 57.399058 57.405008 57.405979 57.397076 57.389912 57.385744 57.377348 57.395630 57.389292 57.396447 57.395937 57.393553 57.404992 80.071896 80.072003 8.858758210187D+02 PT5444.800S Wed May 3 05:33:51 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|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|56 H 1S|2S 1.15940 0.83088 0.84611 0.79621 1.09061 0.95401 1.02107 0.40477 0.17830 0.25191 1.15935 0.83091 0.83755 0.76283 0.96634 1.03315 1.05570 0.17944 0.21807 0.20822 1.17428 0.81390 0.71710 0.61159 0.88008 0.86219 0.89696 0.03828 0.04306 0.12437 1.17433 0.81385 0.71981 0.49857 0.87656 0.87023 0.84481 -0.07793 -0.02819 -0.15624 1.17427 0.81391 0.71784 0.59568 0.87239 0.86157 0.90445 0.05432 0.04702 0.14577 1.17434 0.81395 0.71657 0.62642 0.85528 0.86042 0.89483 0.01087 0.04522 0.09859 1.17434 0.81373 0.71449 0.63114 0.86441 0.86434 0.85144 -0.02993 -0.06944 -0.09695 1.17426 0.81407 0.72052 0.65524 0.87127 0.89946 0.90520 0.12525 0.16473 0.21940 1.17423 0.81409 0.71795 0.65979 0.86715 0.88966 0.92316 0.09728 0.18476 0.23112 1.17435 0.81396 0.72728 0.59038 0.82732 0.84878 0.92200 0.07003 0.07112 0.24782 1.17423 0.81415 0.72089 0.62165 0.85913 0.90605 0.92009 0.07649 0.17621 0.28374 1.17426 0.81416 0.72271 0.60638 0.88477 0.86935 0.91915 0.13590 0.12774 0.23486 1.17421 0.81410 0.72364 0.65415 0.88471 0.90148 0.91591 0.05592 0.16143 0.21208 1.17440 0.81381 0.74788 0.39587 0.89265 0.91410 0.77065 -0.15270 -0.23842 0.17362 1.17427 0.81408 0.72107 0.65204 0.87071 0.90186 0.89944 0.08201 0.20693 0.21362 1.17420 0.81422 0.72037 0.72788 0.92718 0.92008 0.88107 0.28918 0.25191 0.17002 1.17437 0.81394 0.74205 0.58342 0.90256 0.93481 0.78004 0.16480 0.14191 0.27829 1.17421 0.81416 0.72222 0.73278 0.92736 0.92011 0.87742 0.26662 0.24841 0.17193 1.17421 0.81402 0.71970 0.68521 0.87940 0.92522 0.89786 0.15782 0.24788 0.21014 1.17424 0.81411 0.72151 0.63622 0.87649 0.88294 0.92206 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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 H 1S 2S 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 56 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|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|56 H 1S|2S 1.15927 0.83113 0.82944 0.77280 1.07301 0.99080 1.02209 0.40009 0.24902 0.26519 1.15933 0.83102 0.83032 0.76067 0.93199 1.05100 1.06528 0.15216 0.27114 0.24510 1.17433 0.81392 0.71604 0.62770 0.87121 0.85437 0.88999 0.03826 0.03998 0.11021 1.17437 0.81385 0.71919 0.51568 0.86492 0.86164 0.84454 -0.08050 -0.04010 -0.12913 1.17430 0.81393 0.71676 0.60678 0.86596 0.85722 0.89832 0.04903 0.04115 0.15113 1.17436 0.81396 0.71595 0.63197 0.85461 0.85815 0.88894 0.00639 0.03844 0.10396 1.17437 0.81373 0.71367 0.63993 0.86264 0.85885 0.84660 -0.03262 -0.06204 -0.08708 1.17430 0.81409 0.71935 0.66777 0.86439 0.89498 0.89515 0.12872 0.16904 0.20857 1.17426 0.81410 0.71687 0.67245 0.86393 0.88352 0.91525 0.10320 0.18378 0.21502 1.17443 0.81400 0.72603 0.59822 0.81491 0.83632 0.91206 0.04916 0.07115 0.22732 1.17429 0.81418 0.71950 0.64542 0.84801 0.89712 0.91206 0.08773 0.18006 0.25889 1.17432 0.81417 0.72233 0.62437 0.87579 0.85942 0.91096 0.14013 0.12880 0.22091 1.17425 0.81413 0.72163 0.67312 0.87486 0.89520 0.90754 0.06762 0.16253 0.20403 1.17444 0.81386 0.74872 0.40813 0.88459 0.90813 0.76675 -0.14864 -0.24602 0.17680 1.17431 0.81409 0.72023 0.66422 0.86312 0.89726 0.89179 0.08327 0.20288 0.20195 1.17423 0.81424 0.71962 0.73585 0.91963 0.91466 0.87865 0.27888 0.25154 0.16964 1.17441 0.81398 0.74159 0.60148 0.89339 0.92526 0.77563 0.15157 0.13345 0.28215 1.17424 0.81418 0.72098 0.74176 0.92253 0.91251 0.87093 0.26556 0.24127 0.17231 1.17427 0.81405 0.71884 0.70163 0.86940 0.91547 0.88881 0.14317 0.24629 0.20558 1.17428 0.81412 0.72068 0.64972 0.87019 0.87622 0.91537 0.11514 0.13423 0.19795 1.17441 0.81411 0.73128 0.54858 0.78348 0.88154 0.90689 -0.02122 0.02942 0.21255 1.17428 0.81443 0.73277 0.68724 0.89975 0.84428 0.93229 0.18811 0.14047 0.22845 0.51559 0.28666 0.51829 0.23911 0.51460 0.29322 0.51362 0.28961 0.51460 0.28882 0.51839 0.25688 0.51716 0.27010 0.51884 0.25547 0.51728 0.27321 0.51618 0.25882 0.51500 0.27790 0.51572 0.26091 0.51365 0.26810 0.51037 0.27852 0.51384 0.28207 0.51662 0.27264 0.51421 0.25263 0.51318 0.25931 0.51066 0.27813 0.51648 0.27661 0.51430 0.26391 0.51233 0.26214 0.51295 0.26501 0.51574 0.25795 0.51165 0.29452 0.51444 0.29784 0.51243 0.26125 0.51693 0.27002 0.50262 0.23282 0.50343 0.23425 0.50643 0.25145 0.51296 0.26534 0.51284 0.29408 0.51294 0.26344 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.592837 -0.298006 -0.136022 0.455529 -0.174567 -0.086727 0.271944 -0.536368 -0.542389 -0.223603 -0.537246 -0.471191 -0.494908 0.513240 -0.513126 -0.856930 -0.492920 -0.836290 -0.677507 -0.467920 -0.061026 -0.642081 0.197756 0.242598 0.192176 0.196766 0.196581 0.224727 0.212742 0.225682 0.209507 0.225002 0.207092 0.223368 0.218244 0.211113 0.204087 0.210738 0.233160 0.227504 0.211208 0.206901 0.221789 0.225538 0.222040 0.226312 0.193824 0.187719 0.226315 0.213049 0.264558 0.262320 0.242116 0.221705 0.193084 0.223627 0.00000 1.74063924e-01 -1.03461134e-01 4.69745016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4424 -0.2630 1.1940 1.3002 -147.5013 -134.2130 -136.3307 7.8393 -0.1296 -1.8747 -8.1529 5.1353 3.0176 7.8393 -0.1296 -1.8747 84.1333 0.0675 -18.6095 -17.9070 8.4212 69.2850 -1.9166 0.7797 -7.3665 -9.0921 -10811.1110 -1549.8365 -653.3004 305.4286 -50.5265 13.8868 12.2409 28.0161 12.3934 -1886.1599 -1776.0749 -374.4938 -64.1923 22.4602 -19.1273 0 -890.7687781 4.335E-9 3.956E-5 -6.0615089,3.8179966,2.2435122,5.828315,-0.0963644,-1.3937925 C01 [X(C20H34N2)] 0.1740639 -0.1034611 0.469745 @ -0.000216428 0.000048577 -0.000085704 0.000071140 -0.000037573 -0.000057005 -0.000042812 -0.000023980 0.000062790 0.000032648 -0.000020718 -0.000097809 0.000047807 -0.000019466 -0.000010922 -0.000032241 0.000037376 0.000004801 0.000004232 -0.000059882 -0.000022543 -0.000032461 0.000013206 0.000005646 0.000014773 -0.000011625 0.000020761 0.000154122 0.000025908 0.000081026 0.000022048 0.000043475 0.000000341 -0.000046949 -0.000008526 -0.000082511 -0.000007946 -0.000009512 0.000018543 -0.000065975 0.000011873 -0.000030624 -0.000004568 -0.000011817 0.000024521 -0.000015388 -0.000006992 0.000029076 0.000039009 -0.000003028 0.000010808 -0.000026915 0.000011627 0.000048510 0.000089458 -0.000016434 -0.000076834 0.000026856 -0.000034617 -0.000046782 -0.000182005 0.000090938 0.000096191 0.000052555 0.000036141 0.000043155 0.000007501 -0.000014930 -0.000014991 -0.000007827 0.000001140 0.000008799 0.000027251 0.000015422 -0.000020063 -0.000000966 0.000011960 -0.000005677 0.000007003 -0.000011515 0.000009799 -0.000011374 0.000009489 0.000030255 0.000000553 0.000008479 0.000007286 0.000007373 -0.000030223 -0.000009712 -0.000006788 -0.000004886 -0.000014246 0.000003971 -0.000004562 -0.000004602 -0.000001888 -0.000018720 0.000015307 -0.000002700 -0.000008722 0.000016042 -0.000002392 0.000013570 -0.000012021 -0.000011194 0.000003176 -0.000017885 0.000011927 0.000006729 -0.000009086 0.000014168 0.000001283 0.000012746 0.000028371 -0.000008272 0.000000451 0.000008828 -0.000002472 -0.000011194 0.000003868 -0.000012296 0.000008673 0.000000955 0.000003037 -0.000010344 0.000010010 0.000007099 -0.000018929 0.000002633 0.000007162 -0.000003438 0.000004172 0.000006908 0.000002898 0.000006437 0.000013985 -0.000000854 -0.000000761 0.000005640 0.000024702 0.000003103 0.000006713 0.000025939 -0.000001771 0.000012239 0.000015868 0.000029119 0.000023446 -0.000029189 0.000037058 -0.000013573 0.000071504 0.000045022 -0.000069660 0.000006247 0.000011103 -0.000021252 0.000046745 -0.000038280 -0.000024759 0.000004562 -0.000048171 0.000029679 -0.000022729 -0.000017272 0.000003733 -0.000038302 268.2273999999999 AuxInfo=1/0/N:18,16,22,17,13,11,12,20,9,15,8,19,14,21,5,3,6,10,7,4,1,2/CRV:4.3,13.3/rA:56NNCCCCCCCCCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s10s11;s5;s7;s7;s4;s13s14;s7;s14;s15;s2s19s20;s2;s3;s5;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s1;s1;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000029518 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C20H34N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:18,16,22,17,13,11,12,20,9,15,8,19,14,21,5,3,6,10,7,4,1,2/CRV:4.3,13.3/rA:56NNCCCCCCCCCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s10s11;s5;s7;s7;s4;s13s14;s7;s14;s15;s2s19s20;s2;s3;s5;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s1;s1;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8400.inp" -scrdir="/scratch/" chk=000029518-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 000029518 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000222 0.000056 0.051808 0.015830 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.456913e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1967.3397622699 288 664 288 84 84 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 56 56 56 1.00e+00 60 F C20H34N2 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 0 268.2273999999999 AuxInfo=1/0/N:18,16,22,17,13,11,12,20,9,15,8,19,14,21,5,3,6,10,7,4,1,2/CRV:4.3,13.3/rA:56NNCCCCCCCCCCCC3CCC3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s6;s4;s6s8;s1s4;s3;s10s11;s5;s7;s7;s4;s13s14;s7;s14;s15;s2s19s20;s2;s3;s5;s6;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s16;s17;s18;s18;s18;s19;s19;s20;s20;s21;s1;s1;s2;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7846667 0.1316370 0.1211487 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= 20100 NPrTT= 99354 LenC2= 17642 LenP2D= 55333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.25D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 275 275 275 275 275 MxSgAt= 56 MxSgA2= 56. 1 Closed 1 0 1 -890.261153226116 -890.407872428071 -0.146719201955 -890.761090233742 -0.353217805671 -890.758968230598 0.002122003144 -890.767344377992 -0.008376147395 -890.768410626237 -0.001066248245 -890.768450525348 -0.000039899111 -890.768731916873 -0.000281391525 -890.768732496513 -0.000000579640 -890.768732697680 -0.000000201167 -890.768732833500 -0.000000135820 -890.768732849957 -0.000000016457 -890.768732851624 -0.000000001666 -890.768732851685 -0.000000000061 -890.768732851675 0.000000000010 -890.768732852 15 8.858760569297e+02 -6.002327231056e+03 2.258342679005e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306614. IVT= 271438 IEndB= 271438 NGot= 939524096 MDV= 73286123 LenX= 73286123 LenY= 73202738 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523244 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878051329. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 2.31D+02 6.42D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 2.17D+01 1.86D+00. 168 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 4.58D-02 2.17D-02. 168 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 9.95D-06 1.74D-04. 69 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 7.44D-10 2.28D-06. 3 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 4.04D-14 9.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 744 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.233 -4.441 210.077 1.645 -1.589 170.971 370.757 -20.197 371.482 5.312 -9.446 323.353 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7791.300S Wed May 3 06:06:33 2017 -13.97042 -13.96390 -9.91672 -9.91481 -9.90709 -9.90493 -9.89128 -9.89105 -9.89062 -9.88855 -9.88550 -9.88506 -9.88469 -9.88336 -9.88319 -9.88240 -9.88206 -9.88186 -9.88134 -9.88122 -9.87718 -9.87559 -0.81296 -0.80096 -0.77149 -0.74723 -0.70896 -0.70380 -0.67966 -0.66855 -0.64404 -0.62970 -0.60900 -0.60599 -0.59172 -0.58171 -0.55320 -0.53722 -0.53097 -0.50274 -0.49622 -0.48802 -0.46840 -0.44117 -0.43491 -0.42538 -0.41913 -0.41032 -0.40536 -0.40027 -0.39426 -0.38879 -0.37937 -0.37217 -0.36785 -0.36544 -0.35753 -0.35174 -0.34693 -0.34115 -0.33659 -0.33138 -0.32857 -0.32604 -0.32285 -0.31965 -0.30598 -0.30341 -0.29660 -0.29330 -0.29070 -0.28820 -0.28417 -0.27343 -0.27230 -0.26682 -0.26243 -0.25801 -0.25494 -0.23763 -0.23023 -0.19566 -0.16400 -0.15548 -0.00366 0.05967 0.07036 0.07683 0.08504 0.08807 0.08953 0.09990 0.10338 0.10721 0.10795 0.11158 0.11762 0.12302 0.12461 0.12726 0.13043 0.13417 0.13591 0.14135 0.14716 0.14906 0.15205 0.15560 0.15672 0.16192 0.16485 0.16695 0.16961 0.17453 0.17876 0.18075 0.18297 0.18831 0.19206 0.19566 0.20136 0.20424 0.20611 0.20857 0.21339 0.21716 0.22247 0.22582 0.22815 0.23050 0.23849 0.24018 0.24366 0.25168 0.25395 0.26022 0.26288 0.26813 0.27068 0.28017 0.28141 0.28505 0.29644 0.29977 0.30942 0.31494 0.32083 0.32537 0.32915 0.33255 0.34057 0.34997 0.35567 0.36036 0.36501 0.37025 0.37827 0.38311 0.38396 0.39224 0.39260 0.39762 0.41110 0.41733 0.42771 0.43353 0.43509 0.44126 0.45039 0.45218 0.45639 0.46236 0.46631 0.47437 0.47885 0.48759 0.49702 0.50745 0.51555 0.52154 0.52443 0.53185 0.53580 0.54721 0.55768 0.56608 0.57157 0.58283 0.59131 0.59837 0.60550 0.61063 0.62677 0.63293 0.64385 0.65964 0.66926 0.69426 0.69744 0.72949 0.73653 0.75302 0.77314 0.78418 0.80070 0.82594 0.83268 0.84592 0.88098 0.88451 0.90571 0.90643 0.93086 0.94030 0.94155 0.94756 0.96553 0.97709 0.98428 0.99132 1.00399 1.01664 1.01779 1.02542 1.03461 1.03742 1.04432 1.05091 1.07474 1.07709 1.08544 1.09128 1.10626 1.10793 1.11723 1.12195 1.12863 1.13863 1.14946 1.15894 1.17430 1.17888 1.19237 1.19690 1.20374 1.22328 1.23665 1.24302 1.25146 1.25770 1.29242 1.30652 1.32278 1.34621 1.35667 1.36663 1.41627 1.44783 1.45747 1.47520 1.51226 1.53508 1.60099 1.60297 1.64959 1.66965 22.42090 22.52059 22.54883 22.58979 22.61266 22.61692 22.62377 22.64408 22.65371 22.66923 22.67288 22.68839 22.70491 22.71708 22.72603 22.73202 22.75965 22.76770 22.79205 22.81008 31.53415 31.53897 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.592832 -0.297986 -0.135863 0.455669 -0.174269 -0.087018 0.271941 -0.536245 -0.542439 -0.223707 -0.537294 -0.471215 -0.494888 0.513194 -0.513134 -0.857043 -0.492883 -0.836259 -0.677494 -0.467928 -0.061011 -0.642100 0.197738 0.242478 0.192231 0.196743 0.196557 0.224758 0.212759 0.225710 0.209491 0.224998 0.207098 0.223371 0.218237 0.211105 0.204104 0.210763 0.233148 0.227505 0.211215 0.206907 0.221762 0.225522 0.222033 0.226306 0.193804 0.187707 0.226317 0.213034 0.264553 0.262313 0.242109 0.221705 0.193087 0.223633 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 N N C C C C C C C C C C C C C C C C C C C C -0.065965 -0.055876 0.061875 0.455669 0.068209 0.105213 0.271941 -0.142945 -0.104922 0.002003 -0.102805 -0.040746 -0.065546 0.513194 -0.098266 -0.185174 -0.285976 -0.166942 -0.257385 -0.053904 0.152023 -0.003675 0.00000 1.70532266e-01 -1.16141274e-01 4.68135844e-01 2.79233304e+02 -4.44126640e+00 2.10076757e+02 1.64506805e+00 -1.58901733e+00 1.70970627e+02 -14.9341 -9.7137 -1.5036 -0.0007 -0.0005 -0.0005 29.8398 47.5572 70.9276 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2410 46.9283 70.8143 88.6536 102.8706 114.4560 129.2965 164.4811 173.5221 187.1282 201.5180 207.4095 218.1085 229.2425 249.3116 251.0230 260.3432 275.9519 284.5053 298.7473 309.3242 312.2535 356.9342 375.8682 392.6425 397.6993 414.5195 440.9511 447.9400 462.2868 466.9218 489.3149 514.4808 534.3798 548.4024 578.0079 586.9082 616.1028 620.6242 639.1373 686.4154 711.0845 731.4628 793.6559 808.2176 819.4344 827.8991 835.3176 836.3969 876.3495 881.4790 905.6192 915.5871 927.0240 943.5973 958.0128 977.3404 984.6010 989.9770 997.7707 1006.3284 1014.6210 1018.5182 1026.6988 1032.8691 1065.7538 1073.4695 1078.1958 1097.1652 1102.8499 1111.4867 1116.1897 1118.4387 1131.9765 1135.6644 1137.4454 1142.4285 1157.3177 1159.0342 1170.2883 1185.6914 1189.7989 1196.5056 1208.0723 1219.8022 1231.1387 1244.3433 1246.2314 1248.3531 1259.5471 1269.9641 1275.9765 1279.2992 1285.7654 1290.9420 1300.6604 1309.2235 1320.0522 1322.1574 1325.5786 1330.3743 1336.4292 1342.4865 1348.6246 1351.0464 1356.8654 1366.3683 1375.2758 1383.7720 1386.5760 1430.8977 1449.3839 1455.8359 1456.5120 1457.6256 1461.2992 1463.1687 1467.1890 1469.4344 1473.3121 1475.7712 1480.9285 1487.9151 1490.0471 1495.8265 1496.6518 1632.9037 1678.2633 2883.6419 2899.6665 2919.9335 2924.6594 2933.7896 2944.1381 2957.6768 2958.9454 2961.5694 2964.9187 2974.2126 2977.2529 2981.1300 2981.9944 2986.9614 2995.1592 2999.7111 3003.3740 3009.7271 3028.2781 3029.5210 3041.9980 3043.2952 3044.7354 3059.4986 3067.2657 3070.8777 3071.6590 3078.4518 3079.4305 3083.5338 3436.2089 3454.3928 3586.3708 3.8626 3.0248 3.4986 2.2906 3.0862 2.5485 1.7431 2.1851 1.4258 1.5368 1.3664 3.3201 2.0410 2.9667 2.0799 1.9461 1.1202 2.2550 2.2476 2.4543 2.4787 2.5124 2.2338 2.5153 3.5337 2.5381 3.2932 2.9870 2.3972 2.8292 3.0732 2.3264 1.5971 2.5853 3.3282 2.8059 3.3794 2.7404 2.4016 1.6259 2.8486 2.6261 2.6445 1.7111 1.8378 1.6995 1.6215 1.8328 2.5071 1.8237 1.8366 2.0101 1.8839 1.7977 1.7074 1.8398 2.0645 2.0831 2.0975 2.1934 2.0090 1.8382 2.0927 1.8122 1.7008 2.1428 1.9153 2.1178 2.4530 1.8584 2.1430 1.7038 1.6566 2.2022 1.5064 1.8441 1.5079 2.6813 2.2984 2.1949 2.2983 2.4422 1.5911 1.6949 1.5801 1.4518 1.4639 1.4026 1.4951 1.4017 1.5852 1.3980 1.4398 1.3728 1.3373 1.4947 1.3572 1.5073 1.3141 1.3785 1.5428 1.3935 1.4073 1.5598 1.4763 1.5000 1.4739 1.3150 1.2397 1.2467 1.1316 1.1782 1.0897 1.1096 1.0768 1.0855 1.0813 1.0771 1.0790 1.0883 1.0762 1.0643 1.0759 1.0544 1.0614 1.0433 1.0995 7.7181 1.0545 1.0800 1.0807 1.0669 1.0669 1.0600 1.0841 1.0703 1.0630 1.0807 1.0760 1.0382 1.0390 1.0623 1.0659 1.0897 1.0726 1.0888 1.0758 1.0968 1.0935 1.1001 1.0980 1.0996 1.0976 1.0999 1.1007 1.0990 1.0958 1.0912 1.0958 1.0740 1.0442 1.0981 0.0019 0.0039 0.0103 0.0106 0.0192 0.0197 0.0172 0.0348 0.0253 0.0317 0.0327 0.0842 0.0572 0.0919 0.0762 0.0722 0.0447 0.1012 0.1072 0.1291 0.1397 0.1443 0.1677 0.2094 0.3210 0.2365 0.3334 0.3422 0.2834 0.3562 0.3948 0.3282 0.2491 0.4350 0.5897 0.5523 0.6859 0.6129 0.5450 0.3913 0.7908 0.7823 0.8336 0.6350 0.7073 0.6724 0.6548 0.7535 1.0334 0.8252 0.8408 0.9713 0.9305 0.9102 0.8957 0.9949 1.1618 1.1898 1.2111 1.2865 1.1987 1.1149 1.2791 1.1255 1.0690 1.4340 1.3003 1.4505 1.7398 1.3317 1.5598 1.2507 1.2210 1.6625 1.1447 1.4057 1.1596 2.1159 1.8192 1.7712 1.9037 2.0370 1.3421 1.4574 1.3852 1.2965 1.3355 1.2835 1.3727 1.3102 1.5064 1.3411 1.3884 1.3371 1.3131 1.4898 1.3706 1.5475 1.3535 1.4272 1.6089 1.4663 1.4944 1.6715 1.5877 1.6271 1.6212 1.4654 1.3986 1.4123 1.3651 1.4583 1.3608 1.3869 1.3480 1.3658 1.3639 1.3660 1.3727 1.3918 1.3810 1.3752 1.4034 1.3793 1.3992 1.3769 1.7272 12.8081 5.1664 5.3502 5.4289 5.3770 5.4105 5.4133 5.5874 5.5212 5.4934 5.5975 5.6079 5.4222 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