Gaussian 09 GINC-KIMIK2080 CBGUSER 000022327 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.2032999999999 0 1 AuxInfo=1/0/N:19,18,17,16,15,14,13,12,11,10,9,7,8,5,6,4,2,3,1/E:(14,15)(17,18)/rA:57CCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6795.inp" -scrdir="/scratch/" chk=000022327.chk nprocshared=4 mem=3GB #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 000022327 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 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 1 1 1 1 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 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 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 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 20 5 21 22 6 23 24 8 25 26 7 27 28 7 29 30 31 32 9 33 34 10 35 36 11 37 38 12 39 40 13 41 42 14 43 44 15 45 46 16 47 48 17 49 50 18 51 52 19 53 54 55 56 57 1.5346 1.5346 1.5275 1.0989 1.527 1.0966 1.0977 1.527 1.0975 1.0947 1.5292 1.0969 1.0974 1.5254 1.097 1.0959 1.5256 1.0959 1.097 1.0969 1.0958 1.5315 1.0972 1.0949 1.5312 1.097 1.0972 1.5311 1.0964 1.0965 1.5314 1.0971 1.0972 1.5304 1.0972 1.0972 1.5314 1.0966 1.0966 1.5303 1.0968 1.0966 1.5313 1.097 1.0972 1.5304 1.0973 1.097 1.5295 1.0968 1.0965 1.5202 1.0962 1.0962 1.0946 1.0948 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 5 5 21 1 1 1 6 6 23 1 1 1 8 8 25 2 2 2 7 7 27 3 3 3 7 7 29 5 5 5 6 6 31 4 4 4 9 9 33 8 8 8 10 10 35 9 9 9 11 11 37 10 10 10 12 12 39 11 11 11 13 13 41 12 12 12 14 14 43 13 13 13 15 15 45 14 14 14 16 16 47 15 15 15 17 17 49 16 16 16 18 18 51 17 17 17 19 19 53 18 18 18 55 55 56 1 1 1 1 1 1 2 2 2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 20 4 20 20 5 21 22 21 22 22 6 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 7 29 30 29 30 30 6 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 15 45 46 45 46 46 16 47 48 47 48 48 17 49 50 49 50 50 18 51 52 51 52 52 19 53 54 53 54 54 55 56 57 56 57 57 110.8608 110.6809 107.3315 110.6759 108.3736 108.807 111.6602 110.0474 109.8417 109.0903 109.2317 106.8442 111.6636 109.9613 111.0287 109.0365 108.17 106.8329 111.3601 110.5632 109.8176 110.201 108.102 106.6544 111.6572 109.4205 109.6311 109.4561 109.6372 106.9213 111.6578 109.6452 109.4265 109.6137 109.4502 106.9304 111.573 109.4266 109.6817 109.4181 109.6758 106.953 113.4546 109.2202 110.4311 108.9871 107.821 106.6941 113.4339 109.0714 108.8971 109.2569 109.1987 106.7671 111.1165 109.6416 109.58 109.6567 109.5428 107.2201 113.4334 109.2809 109.1982 109.0194 108.9316 106.7612 113.4501 109.0416 108.9153 109.1577 109.3047 106.7542 111.2101 109.3783 109.5774 109.6615 109.7214 107.2044 111.2026 109.6388 109.744 109.4108 109.5595 107.1974 113.4277 109.3957 109.0671 109.0446 108.941 106.7478 113.4265 108.8086 109.1645 109.0901 109.3901 106.7431 111.2053 109.4301 109.5709 109.5198 109.8615 107.164 111.4965 109.8261 109.9015 109.2471 109.0367 107.231 110.9893 111.0084 110.2632 108.311 108.088 108.0749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 20 20 20 2 2 2 4 4 4 20 20 20 2 2 2 3 3 3 20 20 20 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 13 13 13 45 45 45 46 46 46 14 14 14 47 47 47 48 48 48 15 15 15 49 49 49 50 50 50 16 16 16 51 51 51 52 52 52 17 17 17 53 53 53 54 54 54 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 7 29 30 7 29 30 7 29 30 9 33 34 9 33 34 9 33 34 6 31 32 6 31 32 6 31 32 5 31 32 5 31 32 5 31 32 10 35 36 10 35 36 10 35 36 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 13 41 42 13 41 42 13 41 42 14 43 44 14 43 44 14 43 44 15 45 46 15 45 46 15 45 46 16 47 48 16 47 48 16 47 48 17 49 50 17 49 50 17 49 50 18 51 52 18 51 52 18 51 52 19 53 54 19 53 54 19 53 54 55 56 57 55 56 57 55 56 57 54.6157 175.916 -66.7225 177.827 -60.8727 56.4888 -63.5674 57.7328 175.0944 -54.6092 66.5663 -175.4185 -177.8234 -56.6478 61.3673 62.9391 -175.8854 -57.8703 161.7386 -75.3916 42.0316 -74.9432 47.9266 165.3498 44.0326 166.9023 -75.6744 -54.7902 66.542 -176.4948 -176.6441 -55.3118 61.6513 66.901 -171.7668 -54.8036 54.7733 176.4583 -66.5559 -66.9378 54.7472 171.733 177.2352 -61.0798 55.906 177.0372 -61.1696 55.864 53.96 175.7532 -67.2132 -62.2436 59.5496 176.5832 54.4641 -66.7693 176.1964 -66.8474 171.9191 54.8848 176.1652 54.9318 -62.1025 -54.456 66.7824 -176.1916 -176.1592 -54.9208 62.1052 66.8594 -171.9022 -54.8762 178.9587 -59.0237 57.1422 57.0355 179.0531 -64.781 -58.4138 63.6038 179.7697 -178.7707 59.8493 -57.5747 59.315 -62.065 -179.489 -57.1227 -178.5026 64.0734 179.53 -58.6055 57.8383 -59.0989 62.7656 179.2094 58.3122 -179.8233 -63.3795 -178.9803 -57.1009 59.0432 59.0095 -179.1111 -62.967 -57.1398 64.7396 -179.1162 -179.0852 -57.8144 59.4355 59.1001 -179.6291 -62.3792 -57.3258 63.945 -178.8051 178.4383 57.3126 -60.1786 57.3334 -63.7923 178.7165 -60.1664 178.7079 61.2166 -179.0752 58.9482 -57.47 -57.8159 -179.7925 63.7892 59.4339 -62.5427 -178.9609 176.955 55.3461 -60.7935 -60.873 177.518 61.3785 55.2794 -66.3295 177.5309 -177.0391 -55.9144 61.3129 -55.5878 65.537 -177.2357 60.8347 -178.0406 -60.8133 178.4306 -60.3308 57.4061 57.3585 178.5971 -63.666 -60.091 61.1477 178.8846 60.156 -60.3612 179.8994 -61.4192 178.0636 58.3242 -178.3163 61.1665 -58.5729 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 342 342 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= 18145 NPrTT= 88084 LenC2= 12162 LenP2D= 37283. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.01D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 342 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00202 0.00344 0.00351 0.00351 0.00356 0.00362 0.00364 0.00375 0.00376 0.00388 0.00495 0.00534 0.00568 0.00634 0.00674 0.01881 0.01956 0.03402 0.03416 0.03427 0.03439 0.03453 0.03463 0.03467 0.03475 0.03483 0.03521 0.03551 0.03600 0.03692 0.03898 0.04194 0.04346 0.04674 0.04748 0.04796 0.04798 0.04803 0.04807 0.04809 0.04811 0.04814 0.04824 0.04834 0.04853 0.04867 0.04894 0.04951 0.05319 0.05542 0.05553 0.05617 0.05657 0.06038 0.06640 0.08081 0.08148 0.08191 0.08262 0.08308 0.08368 0.08393 0.08421 0.08439 0.08449 0.08459 0.08460 0.08486 0.08506 0.08512 0.08526 0.08547 0.08704 0.08892 0.12058 0.12184 0.12244 0.12261 0.12266 0.12281 0.12284 0.12293 0.12299 0.12314 0.12327 0.12348 0.12368 0.12462 0.14597 0.15999 0.16003 0.16010 0.16212 0.17784 0.20664 0.20851 0.21593 0.21899 0.21904 0.21907 0.21911 0.21914 0.21917 0.21947 0.22155 0.25551 0.27728 0.27831 0.28257 0.29130 0.29246 0.29275 0.29299 0.29315 0.29345 0.29386 0.29391 0.29403 0.29489 0.29506 0.29511 0.29625 0.30058 0.30293 0.30875 0.33199 0.33603 0.33839 0.33945 0.33976 0.33984 0.33989 0.33991 0.33994 0.33996 0.33998 0.34006 0.34009 0.34012 0.34016 0.34020 0.34021 0.34024 0.34034 0.34043 0.34045 0.34053 0.34059 0.34063 0.34068 0.34069 0.34081 0.34098 0.34105 0.34112 0.34135 0.34147 0.34155 0.34248 0.34272 0.34276 0.34295 0.34652 0.38240 RFO step: Lambda=-1.04286720D-08. 1 2 3 0.00221729 0.00000341 0.00000000 0.00000278 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 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 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 2.93290 2.93202 2.93158 2.10496 2.92490 2.09509 2.10014 2.92553 2.10044 2.09195 2.92166 2.10032 2.09911 2.92291 2.09788 2.09345 2.92295 2.09344 2.09809 2.09776 2.09312 2.92102 2.09856 2.09500 2.92061 2.09837 2.09796 2.92013 2.09871 2.09815 2.92076 2.09817 2.09795 2.92005 2.09820 2.09858 2.92075 2.09815 2.09803 2.92013 2.09845 2.09821 2.92087 2.09811 2.09815 2.92025 2.09843 2.09828 2.92159 2.09819 2.09829 2.91802 2.09634 2.09635 2.09106 2.09104 2.08954 1.91820 1.93666 1.87887 1.96032 1.88052 1.88629 1.96231 1.91397 1.89729 1.92139 1.90493 1.86099 1.96005 1.89342 1.92645 1.90579 1.91241 1.86297 2.00227 1.89947 1.89973 1.90680 1.89679 1.85299 1.94234 1.90565 1.92168 1.90386 1.92496 1.86349 1.94448 1.92084 1.90522 1.92521 1.90330 1.86278 1.93576 1.90460 1.92543 1.90465 1.92614 1.86570 1.98008 1.90553 1.91784 1.90825 1.89311 1.85484 1.97028 1.90439 1.91284 1.90684 1.91170 1.85415 1.98764 1.90230 1.90690 1.90206 1.90776 1.85232 1.97187 1.90581 1.91137 1.90687 1.90985 1.85435 1.98552 1.90655 1.90357 1.90683 1.90391 1.85279 1.97401 1.90660 1.90954 1.90691 1.90872 1.85423 1.98313 1.90477 1.90654 1.90520 1.90659 1.85311 1.97614 1.90833 1.90681 1.90772 1.90692 1.85393 1.98126 1.90576 1.90662 1.90601 1.90651 1.85334 1.97762 1.90803 1.90880 1.90580 1.90577 1.85371 1.97306 1.90460 1.90483 1.91174 1.91175 1.85406 1.93677 1.93672 1.94722 1.87762 1.88134 1.88137 0.94996 3.09367 -1.16112 3.12875 -1.01072 1.01768 -1.09366 1.05005 3.07845 -0.94866 1.15942 -3.08827 -3.11377 -1.00569 1.02981 1.09392 -3.08118 -1.04568 2.97122 -1.17010 0.84220 -1.15714 0.98472 2.99701 0.91496 3.05682 -1.21407 -0.96940 1.13321 -3.10941 -3.10893 -1.00633 1.03424 1.13729 -3.04329 -1.00272 0.96949 3.11071 -1.13349 -1.13145 1.00977 3.04875 3.11701 -1.02496 1.01402 3.12665 -1.02362 1.00424 0.98875 3.12166 -1.13366 -1.02590 1.10701 3.13487 0.96100 -1.13776 3.10062 -1.14266 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0.00001 -0.00001 0.00001 0.00000 0.00007 0.00007 0.00008 0.00005 0.00005 0.00006 0.00011 0.00011 0.00012 -0.00018 -0.00022 -0.00023 -0.00026 -0.00030 -0.00031 -0.00018 -0.00022 -0.00023 0.00030 0.00022 0.00025 0.00031 0.00023 0.00026 0.00021 0.00013 0.00017 0.00005 0.00005 0.00006 0.00001 0.00000 0.00002 0.00004 0.00004 0.00005 0.00011 0.00009 0.00012 0.00018 0.00015 0.00018 0.00012 0.00010 0.00013 0.00022 0.00029 0.00023 0.00026 0.00032 0.00027 0.00024 0.00031 0.00025 -0.00006 -0.00006 -0.00003 -0.00005 -0.00004 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00081 0.00080 0.00083 0.00077 0.00077 0.00079 0.00075 0.00075 0.00077 0.00021 0.00019 0.00022 0.00020 0.00018 0.00021 0.00023 0.00021 0.00024 -0.00078 -0.00070 -0.00073 -0.00078 -0.00069 -0.00072 -0.00080 -0.00072 -0.00075 -0.00077 -0.00082 -0.00083 -0.00082 -0.00088 -0.00089 -0.00082 -0.00087 -0.00088 -0.00178 -0.00168 -0.00172 -0.00173 -0.00163 -0.00167 -0.00169 -0.00159 -0.00163 -0.00089 -0.00097 -0.00094 -0.00096 -0.00104 -0.00101 -0.00095 -0.00103 -0.00100 -0.00170 -0.00166 -0.00166 -0.00159 -0.00155 -0.00154 -0.00165 -0.00160 -0.00160 -0.00044 -0.00048 -0.00046 -0.00049 -0.00053 -0.00051 -0.00048 -0.00053 -0.00051 -0.00063 -0.00061 -0.00064 -0.00055 -0.00053 -0.00056 -0.00058 -0.00056 -0.00059 -0.00015 -0.00010 -0.00014 -0.00017 -0.00013 -0.00017 -0.00016 -0.00012 -0.00015 -0.00046 -0.00044 -0.00044 -0.00048 -0.00047 -0.00047 -0.00045 -0.00044 -0.00044 2.93286 2.93207 2.93158 2.10497 2.92491 2.09509 2.10014 2.92551 2.10045 2.09193 2.92169 2.10032 2.09911 2.92291 2.09787 2.09344 2.92294 2.09343 2.09808 2.09775 2.09312 2.92098 2.09855 2.09500 2.92061 2.09837 2.09796 2.92013 2.09871 2.09815 2.92074 2.09817 2.09795 2.92005 2.09820 2.09857 2.92073 2.09815 2.09804 2.92012 2.09845 2.09821 2.92086 2.09812 2.09814 2.92025 2.09843 2.09828 2.92158 2.09819 2.09829 2.91801 2.09635 2.09636 2.09105 2.09103 2.08953 1.91818 1.93677 1.87890 1.96026 1.88048 1.88627 1.96227 1.91403 1.89730 1.92138 1.90494 1.86097 1.96001 1.89339 1.92644 1.90579 1.91248 1.86298 2.00220 1.89950 1.89975 1.90676 1.89685 1.85300 1.94237 1.90563 1.92170 1.90385 1.92493 1.86350 1.94443 1.92089 1.90523 1.92520 1.90331 1.86278 1.93579 1.90460 1.92539 1.90463 1.92618 1.86569 1.98012 1.90552 1.91777 1.90829 1.89311 1.85483 1.97029 1.90440 1.91287 1.90683 1.91167 1.85415 1.98764 1.90230 1.90691 1.90207 1.90776 1.85229 1.97190 1.90581 1.91134 1.90692 1.90981 1.85434 1.98552 1.90653 1.90363 1.90680 1.90393 1.85276 1.97403 1.90660 1.90951 1.90697 1.90867 1.85421 1.98318 1.90483 1.90650 1.90520 1.90656 1.85308 1.97613 1.90831 1.90684 1.90771 1.90695 1.85392 1.98129 1.90581 1.90657 1.90600 1.90650 1.85332 1.97763 1.90805 1.90878 1.90581 1.90578 1.85369 1.97307 1.90459 1.90484 1.91176 1.91174 1.85403 1.93677 1.93672 1.94723 1.87761 1.88134 1.88137 0.95002 3.09374 -1.16104 3.12880 -1.01066 1.01774 -1.09356 1.05016 3.07856 -0.94884 1.15920 -3.08850 -3.11403 -1.00599 1.02950 1.09375 -3.08140 -1.04591 2.97152 -1.16988 0.84245 -1.15683 0.98495 2.99728 0.91517 3.05696 -1.21390 -0.96934 1.13326 -3.10935 -3.10892 -1.00632 1.03426 1.13733 -3.04325 -1.00267 0.96960 3.11080 -1.13337 -1.13128 1.00992 3.04894 3.11713 -1.02486 1.01416 3.12687 -1.02333 1.00448 0.98900 3.12199 -1.13339 -1.02567 1.10732 3.13512 0.96094 -1.13782 3.10060 -1.14271 3.04172 0.99695 3.09909 1.00033 -1.04444 -0.96221 1.13653 -3.10142 -3.10093 -1.00219 1.04305 1.14189 -3.04256 -0.99732 -3.13308 -1.00941 1.01418 1.01867 -3.14086 -1.11726 -0.99696 1.12670 -3.13289 3.08105 0.95330 -1.06360 0.95876 -1.16899 3.09729 -1.06554 3.08990 1.07300 -3.12871 -1.00284 1.02093 -1.00084 1.12503 -3.13438 1.01641 -3.14091 -1.11714 3.10977 -1.03788 0.98010 0.98453 3.12006 -1.14514 -1.03901 1.09652 3.11451 -3.13075 -1.00281 1.02022 1.01706 -3.13819 -1.11516 -1.00124 1.12669 -3.13346 3.12654 0.99594 -1.02307 0.99881 -1.13178 3.13238 -1.02396 3.12863 1.10961 -3.13572 1.01593 -1.00622 -1.00533 -3.13687 1.12417 1.01393 -1.11761 -3.13976 3.13429 1.00325 -1.01665 -1.01702 3.13512 1.11522 1.00485 -1.12619 3.13710 -3.14049 -1.01055 1.01226 -1.00954 1.12039 -3.13998 1.01041 3.14035 -1.12002 3.13884 -1.01238 1.00672 1.00765 3.13962 -1.12446 -1.01224 1.11973 3.13883 1.04266 -1.04393 3.14096 -1.08529 3.11131 1.01301 -3.11228 1.08432 -1.01398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.012639 0.002217 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.897254e-08 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 2 3 4 20 5 21 22 6 23 24 8 25 26 7 27 28 7 29 30 31 32 9 33 34 10 35 36 11 37 38 12 39 40 13 41 42 14 43 44 15 45 46 16 47 48 17 49 50 18 51 52 19 53 54 55 56 57 1.552 1.5516 1.5513 1.1139 1.5478 1.1087 1.1113 1.5481 1.1115 1.107 1.5461 1.1114 1.1108 1.5467 1.1101 1.1078 1.5468 1.1078 1.1103 1.1101 1.1076 1.5457 1.1105 1.1086 1.5455 1.1104 1.1102 1.5453 1.1106 1.1103 1.5456 1.1103 1.1102 1.5452 1.1103 1.1105 1.5456 1.1103 1.1102 1.5453 1.1105 1.1103 1.5457 1.1103 1.1103 1.5453 1.1104 1.1104 1.546 1.1103 1.1104 1.5442 1.1093 1.1093 1.1065 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 21 1 1 1 6 6 23 1 1 1 8 8 25 2 2 2 7 7 27 3 3 3 7 7 29 5 5 5 6 6 31 4 4 4 9 9 33 8 8 8 10 10 35 9 9 9 11 11 37 10 10 10 12 12 39 11 11 11 13 13 41 12 12 12 14 14 43 13 13 13 15 15 45 14 14 14 16 16 47 15 15 15 17 17 49 16 16 16 18 18 51 17 17 17 19 19 53 18 18 18 55 55 56 1 1 1 1 1 1 2 2 2 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 20 4 20 20 5 21 22 21 22 22 6 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 7 29 30 29 30 30 6 31 32 31 32 32 9 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 12 39 40 39 40 40 13 41 42 41 42 42 14 43 44 43 44 44 15 45 46 45 46 46 16 47 48 47 48 48 17 49 50 49 50 50 18 51 52 51 52 52 19 53 54 53 54 54 55 56 57 56 57 57 109.905 110.9625 107.6514 112.3182 107.746 108.0765 112.4319 109.6626 108.7068 110.0876 109.1446 106.6269 112.3024 108.4852 110.3774 109.1937 109.5731 106.7404 114.7216 108.8315 108.8467 109.2515 108.678 106.1687 111.2878 109.1859 110.1041 109.0831 110.292 106.77 111.4106 110.0563 109.1613 110.3067 109.0509 106.7296 110.9109 109.1253 110.3192 109.1285 110.3599 106.8968 113.4504 109.1789 109.8843 109.3346 108.4671 106.2742 112.8886 109.1135 109.5975 109.2541 109.5324 106.2351 113.8834 108.9939 109.2574 108.9798 109.3068 106.1302 112.9799 109.195 109.5137 109.2557 109.4265 106.2465 113.7621 109.237 109.0666 109.2536 109.086 106.1568 113.1024 109.24 109.4086 109.2578 109.3615 106.2395 113.6252 109.1353 109.237 109.1598 109.2397 106.1756 113.2244 109.3392 109.2524 109.3044 109.2586 106.2222 113.5179 109.1921 109.2411 109.2061 109.2348 106.1885 113.3094 109.3223 109.3663 109.1946 109.1926 106.2098 113.0478 109.1253 109.139 109.5344 109.5353 106.2297 110.9688 110.9658 111.5675 107.5798 107.7926 107.7948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 20 20 20 2 2 2 4 4 4 20 20 20 2 2 2 3 3 3 20 20 20 1 1 1 21 21 21 22 22 22 1 1 1 23 23 23 24 24 24 1 1 1 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 4 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 10 10 10 39 39 39 40 40 40 11 11 11 41 41 41 42 42 42 12 12 12 43 43 43 44 44 44 13 13 13 45 45 45 46 46 46 14 14 14 47 47 47 48 48 48 15 15 15 49 49 49 50 50 50 16 16 16 51 51 51 52 52 52 17 17 17 53 53 53 54 54 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 7 29 30 7 29 30 7 29 30 9 33 34 9 33 34 9 33 34 6 31 32 6 31 32 6 31 32 5 31 32 5 31 32 5 31 32 10 35 36 10 35 36 10 35 36 11 37 38 11 37 38 11 37 38 12 39 40 12 39 40 12 39 40 13 41 42 13 41 42 13 41 42 14 43 44 14 43 44 14 43 44 15 45 46 15 45 46 15 45 46 16 47 48 16 47 48 16 47 48 17 49 50 17 49 50 17 49 50 18 51 52 18 51 52 18 51 52 19 53 54 19 53 54 19 53 54 55 56 57 55 56 57 55 56 54.4286 177.2543 -66.5272 179.2643 -57.9099 58.3086 -62.6622 60.1636 176.3821 -54.3544 66.4296 -176.9447 -178.4059 -57.6219 59.0037 62.6772 -176.5387 -59.9131 170.2386 -67.0417 48.2542 -66.2993 56.4203 171.7162 52.4234 175.1431 -69.561 -55.5423 64.9282 -178.1558 -178.1288 -57.6583 59.2577 65.162 -174.3676 -57.4515 55.5476 178.2304 -64.9444 -64.8274 57.8555 174.6807 178.5913 -58.7258 58.0994 179.1441 -58.6489 57.539 56.651 178.8581 -64.9541 -58.78 63.4271 179.6149 55.0614 -65.1891 177.6527 -65.4696 174.2799 57.1216 177.5667 57.3162 -59.8421 -55.1304 65.1182 -177.698 -177.6695 -57.4209 59.7629 65.4264 -174.325 -57.1412 -179.5583 -57.8813 58.0611 58.3212 -180.0018 -64.0595 -57.1645 64.5125 -179.5451 176.519 54.6091 -60.9528 54.9215 -66.9885 177.4496 -61.0639 177.0261 61.4643 -179.217 -57.4187 58.5365 -57.2992 64.4991 -179.5457 58.282 -179.9197 -63.9645 178.2209 -59.4193 56.2034 56.4568 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2032999999999 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0.21644 0.04933 -0.05691 0.02808 -0.03410 -0.21390 0.15398 -0.03410 1.98688 0.22056 0.15477 -0.13405 0.04347 -0.12968 -0.96338 -0.13453 -0.44944 0.09548 -0.31797 0.41317 -0.28987 -0.40845 -0.86016 -0.14314 -0.10119 -1.04130 -0.04038 -0.38548 0.22411 0.00348 0.00880 0.00981 0.10664 0.09554 -0.03638 0.03360 0.02688 0.00713 0.04824 -0.05799 -0.01454 -0.02842 -0.05621 0.03367 0.02531 0.02473 0.02557 0.01525 -0.03547 -0.04871 -0.06378 0.06833 -0.03052 -0.00288 0.00698 0.00337 0.01592 0.00992 -0.01113 0.00037 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 57 H 1S 2S 1 -0.0632 0.0477 -0.0932 0.1223 -128.6413 -124.2357 -122.7937 0.2246 -0.5753 1.6019 -3.4177 0.9879 2.4299 0.2246 -0.5753 1.6019 -70.4110 -1.2979 -0.8817 -8.3538 3.3200 -9.0735 -15.2993 -0.2702 -1.5827 5.5907 -30516.2918 -635.5465 -322.4065 61.9881 -142.3168 -1.1212 15.5558 -9.1489 6.7355 -5033.9024 -4938.4137 -170.0836 38.3771 -3.3911 -0.7981 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.2032999999999 AuxInfo=1/0/N:19,18,17,16,15,14,13,12,11,10,9,7,8,5,6,4,2,3,1/E:(14,15)(17,18)/rA:57CCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1287910 0.0469313 0.0463634 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= 239 239 240 240 240 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 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= 18145 NPrTT= 88084 LenC2= 12033 LenP2D= 36858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.04D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 236 237 237 238 238 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -745.143604405932 -745.341188205404 -0.197583799472 -745.752416701392 -0.411228495987 -745.752917730867 -0.000501029475 -745.755471865328 -0.002554134462 -745.755487218799 -0.000015353471 -745.755590622634 -0.000103403834 -745.755592073570 -0.000001450936 -745.755592092395 -0.000000018825 -745.755592309205 -0.000000216810 -745.755592309544 -0.000000000339 -745.755592309591 -0.000000000046 -745.755592309632 -0.000000000041 -745.755592310 13 7.425505559744e+02 -4.375778601162e+03 1.563714585977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234124 IEndB= 234124 NGot= 402653184 MDV= 402506723 LenX= 402506723 LenY= 402435526 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. -2.48532175e-02 1.87723949e-02 -3.66561690e-02 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 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 1 1 1 1 -0.001755870 -0.004998382 0.009360798 -0.002097531 0.001596744 -0.002374897 -0.002529929 0.003141645 -0.004291295 0.005632586 0.001725275 -0.008512088 -0.004179556 -0.003303960 0.001142158 -0.001606107 0.003820968 0.002222386 -0.004034863 0.002153286 -0.001381025 0.007292128 -0.002131829 0.004748562 -0.003021050 0.002600372 -0.004069059 0.000315971 -0.006191035 0.005247242 0.002759204 0.003899724 -0.003733937 -0.003287809 -0.004005573 0.003132192 -0.003180182 0.007780019 -0.006288991 0.003064666 -0.007665994 0.006355670 0.003138684 0.003840087 -0.003489313 -0.003270323 -0.003730951 0.003566056 -0.003726395 0.007165196 -0.006375328 0.000599266 -0.004769468 0.003745476 0.006511141 0.001974167 -0.001203570 0.001399480 0.002014383 -0.008281873 0.003261097 -0.006664444 -0.002898444 0.000577963 -0.001699345 0.008142719 0.000347007 -0.003144705 0.007852025 0.007813705 0.003356928 -0.000574840 -0.000832031 0.000589319 0.007876951 -0.000052492 -0.008337419 -0.001470206 0.000240671 0.001297673 -0.008132636 -0.006436213 -0.005070622 -0.000048288 -0.001463368 0.007508768 0.002754654 0.000405516 0.002077431 -0.007891821 -0.001105116 -0.001345578 0.008083383 -0.007375042 0.003109193 -0.001509511 -0.000697215 -0.000298067 -0.007981741 -0.001855435 0.008654568 0.000963927 0.000403369 -0.000008721 0.008222200 0.001185105 -0.008325055 -0.000654858 -0.000376117 0.008309352 0.000803509 -0.000178378 0.000195720 -0.008290514 -0.000328410 -0.000150966 0.008210284 -0.000286759 -0.008132878 -0.000840043 0.000073583 0.000265878 -0.008213888 0.000382907 0.008130641 0.000936773 0.000646929 -0.000255650 0.008133463 0.000570578 -0.007975178 -0.001041119 -0.000717561 0.007885334 0.000980616 -0.000501067 0.000189127 -0.008086179 -0.000131721 -0.008259257 -0.000889750 -0.000317135 -0.000161996 0.008155279 -0.000140258 0.008220312 0.000797066 0.000578317 0.000073132 -0.008245266 0.000012497 -0.000130040 0.008112944 0.001495798 -0.008010940 -0.000890401 -0.000953587 0.000411443 -0.007997251 -0.002568865 0.007640054 0.000388868 0.001832360 -0.007176272 -0.000618285 0.000513888 -0.000008902 0.007275403 0.007951970 0.002326491 -0.000934188 0.009360798 0.004610129 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -745.765801086103 -745.765832584166 -0.000031498063 -745.765832599424 -0.000000015259 -745.765832603694 -0.000000004270 -745.765832605519 -0.000000001824 -745.765832605516 0.000000000003 -745.765832606 6 7.413666198633e+02 -4.338631389911e+03 1.545839025406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234124 IEndB= 234124 NGot= 402653184 MDV= 402506723 LenX= 402506723 LenY= 402435526 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -9.887349 -9.883823 -9.881182 -9.881148 -9.880969 -9.880915 -9.880864 -9.880854 -9.880806 -9.880765 -9.880729 -9.880695 -9.880658 -9.880605 -9.879961 -9.879127 -9.879119 -9.878581 -9.875871 -0.745417 -0.727092 -0.718084 -0.704491 -0.687834 -0.668953 -0.655816 -0.646105 -0.618936 -0.589646 -0.559558 -0.537636 -0.530175 -0.511983 -0.508859 -0.504223 -0.501192 -0.498121 -0.481597 -0.425135 -0.417307 -0.412378 -0.404552 -0.389962 -0.380344 -0.377063 -0.376069 -0.375378 -0.367550 -0.360443 -0.357837 -0.350375 -0.340464 -0.332995 -0.330047 -0.320829 -0.319579 -0.312474 -0.306179 -0.301721 -0.295555 -0.289514 -0.286737 -0.283479 -0.279213 -0.275762 -0.275449 -0.273109 -0.270627 -0.270195 -0.267268 -0.266567 -0.266178 -0.260138 -0.250770 -0.242986 -0.235797 0.087050 0.088550 0.090176 0.092016 0.094889 0.098101 0.102514 0.108657 0.111855 0.115117 0.118259 0.120879 0.124433 0.136387 0.138452 0.139508 0.144340 0.148745 0.150842 0.156024 0.158566 0.161102 0.164334 0.167296 0.167853 0.175971 0.177862 0.182174 0.184036 0.186497 0.188021 0.193466 0.195795 0.197298 0.199757 0.200906 0.202152 0.203017 0.205830 0.208183 0.208224 0.213346 0.217218 0.219789 0.228198 0.230852 0.233748 0.236345 0.239208 0.241835 0.247496 0.254644 0.257062 0.258222 0.265503 0.269202 0.277661 0.282484 0.286463 0.294073 0.302574 0.307374 0.310721 0.311917 0.313014 0.314844 0.319821 0.321210 0.324124 0.337987 0.344068 0.347693 0.352769 0.360478 0.367883 0.369549 0.376071 0.380122 0.385048 0.386866 0.393587 0.402068 0.403438 0.416147 0.424299 0.432328 0.439130 0.455251 0.460487 0.468260 0.478185 0.481337 0.486839 0.492758 0.502123 0.507098 0.513854 0.517079 0.522801 0.529226 0.539929 0.546528 0.549863 0.559802 0.568303 0.575611 0.583785 0.613993 0.616674 0.682385 0.711078 0.737773 0.766397 0.782542 0.838700 0.845632 0.864412 0.884032 0.892922 0.923521 0.933852 0.949638 0.956347 0.965333 0.968217 0.970479 0.979350 0.987337 0.997597 1.000789 1.006212 1.017525 1.024439 1.029110 1.036135 1.047532 1.054240 1.073901 1.086924 1.088384 1.103848 1.110401 1.119140 1.129843 1.134702 1.139793 1.140480 1.159491 1.161928 1.172193 1.178601 1.179853 1.181603 1.184664 1.188567 1.197258 1.206418 1.213134 1.222654 1.236222 1.263235 1.289255 1.316541 1.354179 1.369614 1.408072 1.432065 1.446412 1.485935 1.552368 1.597597 22.470980 22.501930 22.541204 22.567936 22.587573 22.603614 22.613948 22.622699 22.640543 22.657281 22.671632 22.680339 22.684413 22.694093 22.697177 22.698413 22.700408 22.702936 22.713691 15.958986 15.958938 15.958643 15.958504 15.959318 15.958236 15.958231 15.957840 15.958533 15.958562 15.958138 15.957932 15.957368 15.957318 15.957850 15.957290 15.957900 15.957807 15.957733 1.286197 1.310017 1.318432 1.332307 1.352418 1.377581 1.394061 1.403007 1.425864 1.445449 1.455020 1.362120 1.441082 1.407606 1.113645 1.176025 1.293282 1.298100 1.070358 0.802487 0.827467 0.917544 0.860557 0.904356 0.999874 1.044352 0.993408 1.003902 1.056990 0.996097 1.150468 1.089819 1.050287 1.192250 1.184584 1.133234 1.123220 1.138335 1.287463 1.211128 1.160761 1.191052 1.121964 1.146356 1.183673 1.169126 1.342447 1.165136 1.164712 1.108446 1.043745 1.007624 1.021688 1.075911 1.484987 1.341783 1.518383 0.928390 1.016302 0.979176 0.983859 0.949528 1.101491 1.003256 0.994730 1.013295 1.015909 1.034405 1.061503 1.093753 1.019615 1.023639 1.135736 1.003114 1.264982 0.913798 1.212054 0.913488 1.171736 1.306916 1.267314 0.917399 1.254227 1.375164 0.864555 1.053890 1.235535 1.113618 1.299713 1.110513 1.157586 1.207270 1.153470 1.253657 1.188817 1.262728 1.298151 1.232735 1.337274 1.100986 1.176804 1.206870 1.413670 1.298339 1.431998 1.571112 1.203118 1.527499 1.487434 1.284386 1.460727 1.546837 1.437665 1.466800 1.263579 1.467396 1.851758 1.149140 1.287293 1.137058 1.030038 1.034111 1.252286 1.492761 1.492949 1.710703 1.691725 1.432595 1.559377 1.665717 1.453158 1.693399 1.411576 1.451137 1.514818 1.709047 1.598369 1.704507 1.534315 1.772118 2.001640 1.964617 2.316711 2.328733 1.921261 1.966765 2.152300 2.330275 2.155929 2.293307 2.413148 2.235647 2.164343 2.660932 2.372775 2.794152 2.540199 2.034622 1.873169 2.195975 1.270252 1.259612 2.122778 1.550732 1.682186 1.867457 2.052860 1.568276 1.626562 2.001672 1.999398 3.085434 3.037897 3.077948 2.088341 3.104216 3.074695 2.953075 3.099324 3.134667 3.009874 2.881982 2.739527 3.127316 3.087363 2.882387 2.803321 3.013670 3.089721 3.046068 3.060596 2.861688 2.758836 2.694852 2.844587 2.591770 2.631522 2.594398 2.652332 2.645617 2.575156 2.608779 2.698047 2.606189 2.618004 2.638104 2.558142 2.558084 2.559880 2.630931 2.578991 2.590858 2.577454 2.671472 2.634726 2.629847 2.792815 2.644436 2.741242 2.675278 2.775451 2.792520 2.762600 2.840813 2.857073 2.817298 2.859774 2.896657 57.419640 57.418755 57.418715 57.418018 57.416382 57.413654 57.412007 57.410317 57.404719 57.397347 57.389369 57.364151 57.385804 57.384179 57.379921 57.369077 57.376289 57.382094 57.378329 7.413666198633D+02 PT3993.700S 2017-04-30T14:27:45.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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|57 H 1S|2S 1.17429 0.81409 0.72451 0.53288 0.87308 0.86478 0.89808 -0.02422 -0.02238 0.09368 1.17426 0.81417 0.72336 0.62263 0.87122 0.89303 0.91286 0.07989 0.17148 0.22446 1.17425 0.81419 0.72431 0.61220 0.89080 0.88902 0.89973 0.13110 0.13866 0.19707 1.17426 0.81412 0.72347 0.64342 0.87335 0.89933 0.90570 0.06614 0.17591 0.20849 1.17425 0.81422 0.72409 0.60695 0.89008 0.88417 0.90380 0.12926 0.10068 0.18756 1.17425 0.81422 0.72370 0.61031 0.86675 0.89699 0.91421 0.06076 0.15351 0.20510 1.17426 0.81426 0.72536 0.60129 0.89591 0.87340 0.90813 0.13762 0.07436 0.18609 1.17426 0.81416 0.72425 0.60464 0.86950 0.90439 0.90228 0.05175 0.18508 0.18415 1.17427 0.81418 0.72462 0.60469 0.86902 0.90017 0.90357 0.04641 0.17313 0.18624 1.17427 0.81419 0.72497 0.60342 0.86849 0.90018 0.90491 0.05199 0.17512 0.18726 1.17427 0.81418 0.72490 0.60286 0.86821 0.89997 0.90430 0.04819 0.17538 0.18546 1.17427 0.81418 0.72475 0.60328 0.86861 0.89934 0.90484 0.04904 0.17646 0.18760 1.17427 0.81419 0.72512 0.60277 0.86858 0.89907 0.90548 0.05019 0.17462 0.18667 1.17427 0.81419 0.72521 0.60248 0.86866 0.89932 0.90507 0.04999 0.17397 0.18667 1.17427 0.81418 0.72493 0.60259 0.86879 0.89961 0.90441 0.04832 0.17576 0.18395 1.17427 0.81419 0.72525 0.60179 0.86913 0.90025 0.90351 0.04478 0.17146 0.18126 1.17427 0.81421 0.72649 0.59616 0.86897 0.89886 0.90438 0.04314 0.16511 0.17410 1.17426 0.81426 0.72626 0.58782 0.86513 0.90222 0.90709 0.04675 0.16946 0.17416 1.17422 0.81433 0.72674 0.66866 0.89238 0.91672 0.91335 0.16548 0.21913 0.21327 0.52203 0.27867 0.52056 0.27756 0.51888 0.28047 0.51870 0.28425 0.52215 0.26907 0.51924 0.27242 0.51972 0.27868 0.51920 0.28414 0.52048 0.27978 0.52045 0.28015 0.51905 0.28435 0.51882 0.28841 0.52058 0.27807 0.51972 0.28082 0.52189 0.26839 0.51972 0.27943 0.51967 0.28388 0.51955 0.27948 0.51951 0.28001 0.51968 0.28027 0.51957 0.28156 0.51971 0.28027 0.51970 0.28040 0.51955 0.27979 0.51958 0.27744 0.51947 0.28035 0.51956 0.27788 0.51969 0.28023 0.51949 0.28434 0.51930 0.28838 0.51953 0.28234 0.51898 0.28904 0.51912 0.28482 0.51961 0.27913 0.51960 0.28012 0.51579 0.27231 0.51574 0.27272 0.51641 0.26688 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 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 H H H H 0.071208 -0.487345 -0.471328 -0.484183 -0.415073 -0.419803 -0.390684 -0.414462 -0.396301 -0.404799 -0.397718 -0.402372 -0.400945 -0.399827 -0.396805 -0.385892 -0.365697 -0.367397 -0.704262 0.199304 0.201883 0.200654 0.197046 0.208773 0.208344 0.201603 0.196665 0.199735 0.199403 0.196594 0.192770 0.201355 0.199458 0.209720 0.200858 0.196445 0.200967 0.200484 0.200053 0.198870 0.200021 0.199900 0.200663 0.202982 0.200178 0.202560 0.200082 0.196161 0.192311 0.198128 0.191980 0.196058 0.201256 0.200281 0.211902 0.211537 0.216704 0.00000 -9.88092 -9.88086 -9.88085 -9.88081 -9.88077 -9.88073 -9.88070 -9.88066 -9.88060 -9.87996 -9.87913 -9.87912 -9.87858 -9.87587 -0.74542 -0.72709 -0.71808 -0.70449 -0.68783 -0.66895 -0.65582 -0.64611 -0.61894 -0.58965 -0.55956 -0.53764 -0.53018 -0.51198 -0.50886 -0.50422 -0.50119 -0.49812 -0.48160 -0.42513 -0.41731 -0.41238 -0.40455 -0.38996 -0.38034 -0.37706 -0.37607 -0.37538 -0.36755 -0.36044 -0.35784 -0.35038 -0.34046 -0.33299 -0.33005 -0.32083 -0.31958 -0.31247 -0.30618 -0.30172 -0.29556 -0.28951 -0.28674 -0.28348 -0.27921 -0.27576 -0.27545 -0.27311 -0.27063 -0.27019 -0.26727 -0.26657 -0.26618 -0.26014 -0.25077 -0.24299 -0.23580 0.08705 0.08855 0.09018 0.09202 0.09489 0.09810 0.10251 0.10866 0.11185 0.11512 0.11826 0.12088 0.12443 0.13639 0.13845 0.13951 0.14434 0.14875 0.15084 0.15602 0.15857 0.16110 0.16433 0.16730 0.16785 0.17597 0.17786 0.18217 0.18404 0.18650 0.18802 0.19347 0.19580 0.19730 0.19976 0.20091 0.20215 0.20302 0.20583 0.20818 0.20822 0.21335 0.21722 0.21979 0.22820 0.23085 0.23375 0.23634 0.23921 0.24184 0.24750 0.25464 0.25706 0.25822 0.26550 0.26920 0.27766 0.28248 0.28646 0.29407 0.30257 0.30737 0.31072 0.31192 0.31301 0.31484 0.31982 0.32121 0.32412 0.33799 0.34407 0.34769 0.35277 0.36048 0.36788 0.36955 0.37607 0.38012 0.38505 0.38687 0.39359 0.40207 0.40344 0.41615 0.42430 0.43233 0.43913 0.45525 0.46049 0.46826 0.47819 0.48134 0.48684 0.49276 0.50212 0.50710 0.51385 0.51708 0.52280 0.52923 0.53993 0.54653 0.54986 0.55980 0.56830 0.57561 0.58378 0.61399 0.61667 0.68238 0.71108 0.73777 0.76640 0.78254 0.83870 0.84563 0.86441 0.88403 0.89292 0.92352 0.93385 0.94964 0.95635 0.96533 0.96822 0.97048 0.97935 0.98734 0.99760 1.00079 1.00621 1.01752 1.02444 1.02911 1.03614 1.04753 1.05424 1.07390 1.08692 1.08838 1.10385 1.11040 1.11914 1.12984 1.13470 1.13979 1.14048 1.15949 1.16193 1.17219 1.17860 1.17985 1.18160 1.18466 1.18857 1.19726 1.20642 1.21313 1.22265 1.23622 1.26324 1.28926 1.31654 1.35418 1.36961 1.40807 1.43206 1.44641 1.48594 1.55237 1.59760 22.47098 22.50193 22.54120 22.56794 22.58757 22.60361 22.61395 22.62270 22.64054 22.65728 22.67163 22.68034 22.68441 22.69409 22.69718 22.69841 22.70041 22.70294 22.71369 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.88735 -9.88382 -9.88118 -9.88115 -9.88097 -9.88092 -9.88086 -9.88085 -9.88081 -9.88077 -9.88073 -9.88070 -9.88066 -9.88060 -9.87996 -9.87913 -9.87912 -9.87858 -9.87587 -0.74542 -0.72709 -0.71808 -0.70449 -0.68783 -0.66895 -0.65582 -0.64611 -0.61894 -0.58965 -0.55956 -0.53764 -0.53018 -0.51198 -0.50886 -0.50422 -0.50119 -0.49812 -0.48160 -0.42513 -0.41731 -0.41238 -0.40455 -0.38996 -0.38034 -0.37706 -0.37607 -0.37538 -0.36755 -0.36044 -0.35784 -0.35038 -0.34046 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-0.000000094 -0.000015276 -0.000008374 -0.000001236 0.000002685 -0.000018978 0.000002329 0.000015914 0.000001637 -0.000001273 -0.000003232 0.000008259 -0.000000097 -0.000015557 -0.000006019 -0.000003892 -0.000002372 -0.000014159 0.000000495 -0.000002057 0.000009878 0.000003057 0.000014447 0.000001598 -0.000002191 -0.000002947 -0.000010851 0.000001782 -0.000014790 -0.000006190 0.000001218 -0.000005803 0.000013151 -0.000000460 0.000010872 0.000005430 0.000001202 -0.000018132 -0.000001515 -0.000002462 -0.000005927 -0.000008757 -0.000000531 0.000011073 0.000006654 0.000000906 -0.000004937 0.000015893 -0.000001408 -0.000005396 -0.000006433 0.000001534 -0.000019590 -0.000000761 -0.000000872 -0.000009389 0.000007659 228.2032999999999 AuxInfo=1/0/N:19,18,17,16,15,14,13,12,11,10,9,7,8,5,6,4,2,3,1/E:(14,15)(17,18)/rA:57CCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000022327 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C19H38)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.2032999999999 0 1 AuxInfo=1/0/N:19,18,17,16,15,14,13,12,11,10,9,7,8,5,6,4,2,3,1/E:(14,15)(17,18)/rA:57CCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24190.inp" -scrdir="/scratch/" chk=000022327-Freq.chk nprocshared=8 mem=21GB #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 000022327 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 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 1 1 1 1 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 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 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 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| 0.000092 0.000017 0.075797 0.022879 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.448711e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1305.6599281008 266 608 266 76 76 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 C19H38 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 0 228.2032999999999 AuxInfo=1/0/N:19,18,17,16,15,14,13,12,11,10,9,7,8,5,6,4,2,3,1/E:(14,15)(17,18)/rA:57CCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.1287911 0.0469313 0.0463634 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= 18145 NPrTT= 88084 LenC2= 12033 LenP2D= 36858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.04D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 236 237 237 237 237 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -745.200020481379 -745.379463944823 -0.179443463443 -745.762511951582 -0.383048006760 -745.762770637446 -0.000258685864 -745.765227559229 -0.002456921783 -745.765243589804 -0.000016030575 -745.765896231820 -0.000652642016 -745.765896865824 -0.000000634004 -745.765897008829 -0.000000143005 -745.765897114040 -0.000000105211 -745.765897114407 -0.000000000367 -745.765897114599 -0.000000000191 -745.765897114574 0.000000000025 -745.765897115 13 7.413663543577e+02 -4.338631108146e+03 1.545838928573e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640285376. IVT= 235112 IEndB= 235112 NGot= 2818572288 MDV= 2187803861 LenX= 2187803861 LenY= 2187732664 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= 35511 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= 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= 2818571448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640066846. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 1.69D+02 2.72D+00. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 5.71D+00 2.91D-01. 171 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 1.91D-02 8.29D-03. 170 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 2.70D-06 1.03D-04. 55 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 5.74D-11 4.65D-07. 3 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 2.56D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 741 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.593 -0.568 179.513 0.850 -1.897 167.769 309.539 -0.403 301.084 -0.169 0.446 302.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2848.400S 2017-04-30T14:33:54.000+02:00 -9.88736 -9.88382 -9.88119 -9.88115 -9.88097 -9.88092 -9.88087 -9.88086 -9.88081 -9.88077 -9.88073 -9.88070 -9.88066 -9.88060 -9.87996 -9.87913 -9.87912 -9.87859 -9.87587 -0.74542 -0.72709 -0.71808 -0.70449 -0.68784 -0.66895 -0.65582 -0.64611 -0.61894 -0.58965 -0.55956 -0.53764 -0.53018 -0.51198 -0.50886 -0.50422 -0.50119 -0.49812 -0.48160 -0.42514 -0.41731 -0.41239 -0.40455 -0.38996 -0.38035 -0.37707 -0.37607 -0.37538 -0.36755 -0.36044 -0.35784 -0.35038 -0.34046 -0.33300 -0.33005 -0.32083 -0.31958 -0.31247 -0.30618 -0.30172 -0.29556 -0.28951 -0.28674 -0.28348 -0.27921 -0.27576 -0.27545 -0.27311 -0.27063 -0.27019 -0.26727 -0.26657 -0.26618 -0.26014 -0.25077 -0.24299 -0.23580 0.08705 0.08855 0.09018 0.09202 0.09489 0.09810 0.10251 0.10866 0.11185 0.11512 0.11826 0.12088 0.12443 0.13639 0.13845 0.13951 0.14434 0.14874 0.15084 0.15602 0.15856 0.16110 0.16433 0.16730 0.16785 0.17597 0.17786 0.18217 0.18404 0.18650 0.18802 0.19347 0.19579 0.19730 0.19976 0.20091 0.20215 0.20302 0.20583 0.20818 0.20822 0.21335 0.21722 0.21979 0.22820 0.23085 0.23375 0.23634 0.23921 0.24183 0.24750 0.25464 0.25706 0.25822 0.26550 0.26920 0.27766 0.28248 0.28646 0.29407 0.30257 0.30737 0.31072 0.31192 0.31301 0.31484 0.31982 0.32121 0.32412 0.33798 0.34407 0.34769 0.35277 0.36047 0.36788 0.36954 0.37606 0.38012 0.38504 0.38686 0.39358 0.40207 0.40344 0.41615 0.42430 0.43233 0.43913 0.45525 0.46048 0.46826 0.47818 0.48133 0.48684 0.49276 0.50212 0.50710 0.51385 0.51708 0.52280 0.52922 0.53993 0.54652 0.54986 0.55980 0.56830 0.57561 0.58378 0.61399 0.61667 0.68237 0.71107 0.73777 0.76638 0.78253 0.83870 0.84563 0.86441 0.88403 0.89292 0.92352 0.93384 0.94964 0.95634 0.96533 0.96821 0.97048 0.97935 0.98733 0.99760 1.00079 1.00621 1.01752 1.02444 1.02911 1.03614 1.04753 1.05424 1.07389 1.08692 1.08838 1.10385 1.11040 1.11914 1.12984 1.13470 1.13979 1.14048 1.15949 1.16193 1.17219 1.17860 1.17985 1.18160 1.18466 1.18856 1.19726 1.20642 1.21313 1.22265 1.23622 1.26323 1.28925 1.31654 1.35418 1.36961 1.40807 1.43207 1.44641 1.48594 1.55237 1.59760 22.47098 22.50193 22.54120 22.56793 22.58757 22.60361 22.61395 22.62270 22.64054 22.65728 22.67163 22.68034 22.68441 22.69409 22.69718 22.69841 22.70041 22.70293 22.71369 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 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 H H H H 0.042376 -0.453683 -0.450298 -0.449641 -0.402081 -0.403852 -0.381997 -0.392440 -0.389200 -0.383589 -0.390760 -0.382789 -0.388733 -0.382556 -0.383625 -0.371642 -0.354051 -0.356416 -0.696923 0.186522 0.196078 0.189442 0.185484 0.204119 0.193523 0.192271 0.190817 0.194356 0.194831 0.189324 0.186626 0.196894 0.191954 0.201879 0.192221 0.194723 0.190259 0.194791 0.192580 0.195324 0.194198 0.191463 0.192718 0.194446 0.191702 0.193145 0.192365 0.191445 0.188716 0.189313 0.187436 0.187723 0.194678 0.194591 0.209624 0.209615 0.214702 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 C C C C C C C C C C C C C C C C C C C 0.228898 -0.068162 -0.060695 -0.063847 -0.016908 -0.019698 0.001523 0.001393 -0.002256 0.001461 -0.002856 0.002872 -0.001569 0.002291 0.000184 0.006388 0.021108 0.032854 -0.062982 0.00000 -1.78397512e-02 1.19289926e-02 -3.07833893e-02 2.71592730e+02 -5.68459025e-01 1.79512720e+02 8.49610787e-01 -1.89699558e+00 1.67769440e+02 -4.9861 -0.0024 0.0007 0.0012 4.8488 15.0657 17.8611 23.1855 32.2943 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 16.3208 22.8058 30.8238 37.4411 44.1763 52.7933 64.2187 76.9889 90.3153 99.5862 110.2114 124.8002 128.0347 134.5185 145.9355 156.6487 160.0447 186.5811 223.1466 232.8026 236.3401 261.1975 309.2443 320.8704 365.2475 386.3083 419.0264 436.3725 450.7038 462.4167 490.3381 505.1900 556.5484 716.3452 719.2784 721.3271 726.8570 740.0605 761.5519 778.7297 783.5706 804.9249 839.3680 844.1125 871.7138 888.2864 891.4687 901.6662 913.1301 945.8030 955.2635 978.8768 984.0104 987.8174 1006.2881 1021.8880 1025.2341 1036.6705 1043.4111 1051.2498 1057.5871 1061.5473 1067.1062 1076.1582 1079.2175 1081.5875 1081.9279 1094.5914 1101.9012 1117.6667 1123.0903 1157.9206 1180.0994 1184.1324 1196.7806 1203.2203 1218.0991 1226.7077 1238.1074 1247.1319 1252.0872 1257.3332 1259.3453 1270.7226 1271.7924 1275.9417 1281.8447 1282.4185 1288.7923 1289.3740 1292.4570 1297.0408 1298.8212 1305.3336 1312.9634 1322.4828 1334.2683 1336.2212 1340.1242 1341.6735 1343.3176 1351.6655 1352.6299 1354.8833 1357.3366 1357.5532 1360.9885 1389.6020 1453.6732 1458.0198 1458.6722 1459.7060 1461.1462 1461.5141 1462.8607 1463.6373 1463.8928 1465.8476 1468.7164 1470.5339 1474.6769 1476.8584 1477.6362 1479.9150 1483.7915 1486.9239 1488.5964 2929.0787 2941.6826 2947.5387 2947.9376 2948.9039 2949.3886 2949.8877 2950.5538 2951.4324 2954.2941 2956.8240 2958.1701 2961.5689 2961.9775 2962.0966 2964.3425 2964.5510 2967.4159 2971.1889 2980.2936 2982.0967 2984.9538 2987.9056 2991.5781 2998.1443 3005.1827 3012.7236 3015.3495 3022.4588 3023.1062 3023.8025 3027.1482 3032.1938 3038.0843 3038.8634 3043.2045 3067.9576 3069.5918 3.6856 3.3385 1.8903 3.6542 1.6844 2.9779 3.4443 1.7594 2.5128 3.1123 1.9081 2.8536 3.1485 2.1710 2.1021 2.1168 2.2257 2.8067 1.7727 1.1484 3.0887 3.7825 2.9120 1.8001 3.3397 2.9452 2.2892 2.8356 2.4238 2.8926 2.6160 2.9512 1.9479 1.0690 1.0652 1.0758 1.1049 1.1578 1.3120 1.6357 1.6188 1.2655 1.2952 2.0892 1.4858 1.9057 1.5582 1.3316 1.8141 1.2543 2.5730 4.5915 3.9945 1.2570 3.8908 1.3313 2.5856 2.0607 1.5412 1.8091 1.2562 2.3362 2.1377 2.2538 2.0079 2.2251 2.1658 1.6940 2.2991 2.5246 2.7368 2.0784 1.8711 1.5224 1.6105 1.3823 1.4595 1.3420 1.3675 1.2838 1.2753 1.2823 1.2836 1.2804 1.2531 1.0213 1.0382 1.2069 1.2347 1.0910 1.1395 1.1196 1.1155 1.3030 1.2639 1.3369 1.3943 1.4067 1.5361 1.5533 1.4798 1.5530 1.6952 1.6109 1.6074 1.5956 1.5389 1.2180 1.0802 1.0769 1.0749 1.0808 1.0755 1.0778 1.0806 1.0692 1.0835 1.0847 1.0824 1.0858 1.0888 1.0926 1.0432 1.0892 1.0923 1.0945 1.0949 1.0801 1.0594 1.0585 1.0584 1.0587 1.0590 1.0620 1.0593 1.0593 1.0596 1.0629 1.0599 1.0596 1.0600 1.0616 1.0647 1.0607 1.0584 1.0366 1.0958 1.0962 1.0968 1.0980 1.1003 1.1019 1.1032 1.1000 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5.4275 5.4448 5.4336 5.4369 5.4490 5.4752 5.4646 5.4757 5.4791 5.4881 5.5126 5.4923 5.4912 5.3917 5.7344 5.7437 5.7579 5.7753 5.8016 5.8356 5.8703 5.8827 5.9038 5.9070 5.9166 5.9497 5.9353 5.9835 6.0008 6.0089 6.0258 6.1039 6.1026 0.0018 0.0030 0.0012 0.0005 0.0017 0.0002 0.0014 0.0043 0.0041 0.0060 0.0018 0.0009 0.0094 0.0023 0.0079 0.0061 0.0022 0.0449 0.0922 0.0007 0.0041 0.1989 0.0714 0.0804 0.0696 0.0247 0.1131 0.0715 0.4041 0.2366 0.1979 0.0858 0.5513 12.5986 9.2584 6.3509 0.6852 1.5620 0.4530 0.0734 0.0694 0.8490 1.0307 6.0313 0.1264 4.5255 11.0800 2.9901 1.0095 0.8725 4.6846 0.7477 0.3647 1.2661 0.9057 0.4216 0.7429 0.3683 0.1628 0.2832 0.2508 0.0545 0.5444 0.3481 0.2970 0.0081 0.4225 6.3499 0.5291 0.4496 12.9248 4.6753 0.9751 5.8231 2.0005 13.7951 0.2445 0.6843 0.0172 2.2021 0.1496 1.6443 1.2097 0.2770 0.5313 0.3889 0.5036 0.3044 0.2511 0.3199 0.5751 0.0951 0.0428 0.0633 0.5771 0.1641 0.1254 0.4439 0.7432 1.1425 0.1582 0.3076 0.0816 1.1892 0.2412 0.2653 1.1013 11.2176 0.8397 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