Gaussian 09 GINC-KIMIK2073 CBGUSER 000029226 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 232.19529999999992 0 1 AuxInfo=1/0/N:19,16,8,17,9,13,14,5,15,6,18,12,7,10,3,11,4,2,1/CRV:2.3,4.3,7.3,9.3,14.3,16.3/rA:45NNCCCCCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s7;s1s10;s1;s12;s10;s11;s14;s15s16;s2s13;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s18;s18;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19493.inp" -scrdir="/scratch/" chk=000029226.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 000029226 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 14 14 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 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 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 1 1 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 (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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 19 4 11 12 18 19 42 4 5 7 20 6 21 8 22 23 9 24 25 10 26 27 9 28 29 30 31 11 14 15 13 32 33 18 34 35 16 36 17 37 17 40 41 38 39 43 44 45 1.4689 1.3932 1.4584 1.4578 1.4563 1.0196 1.5364 1.5364 1.5328 1.0997 1.5364 1.0924 1.5287 1.0965 1.0979 1.5271 1.0964 1.097 1.5079 1.0974 1.0955 1.5257 1.0959 1.0962 1.0971 1.0959 1.4133 1.4069 1.4099 1.5298 1.0973 1.0951 1.5302 1.0973 1.0965 1.3898 1.0875 1.3986 1.0861 1.3872 1.0855 1.0863 1.0949 1.098 1.0949 1.0944 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 11 18 18 19 4 4 4 5 5 7 1 1 1 3 3 6 3 3 3 8 8 22 4 4 4 9 9 24 3 3 3 10 10 26 5 5 5 9 9 28 6 6 6 8 8 30 7 7 11 1 1 10 1 1 1 13 13 32 12 12 12 18 18 34 10 10 16 11 11 17 14 14 17 15 15 16 2 2 2 13 13 38 2 2 2 43 43 44 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 12 12 19 42 42 5 7 20 7 20 20 3 6 21 6 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 8 30 31 30 31 31 11 14 14 10 15 15 13 32 33 32 33 33 18 34 35 34 35 35 16 36 36 17 37 37 17 40 40 16 41 41 13 38 39 38 39 39 43 44 45 44 45 45 120.9599 117.7451 120.9674 110.8952 109.6738 109.4969 110.7611 110.9542 108.1246 111.6279 107.7394 107.4578 111.4883 110.5947 109.6293 112.4164 106.5838 105.8663 113.2454 110.2026 108.5919 109.5809 108.5183 106.4564 111.2187 110.3779 110.7152 108.8434 109.5542 105.9801 111.4641 108.6715 111.7681 109.7623 107.8108 107.2683 112.029 109.9947 109.355 109.492 109.4136 106.3953 112.1804 109.2325 109.6447 109.229 109.6205 106.7837 121.0116 118.0259 120.9239 121.0455 122.1964 116.7549 110.1884 109.9466 112.7639 108.9722 111.1488 103.5834 112.9643 108.7534 110.3642 109.4701 108.6027 106.4799 120.7015 120.2037 119.0948 122.0658 121.9859 115.9452 119.4361 120.2628 120.3011 120.1033 119.864 120.0327 111.9776 111.4662 109.0784 110.5669 107.3957 106.0879 111.5772 109.4139 111.2179 107.907 109.1489 107.4328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 4 4 12 12 4 4 4 11 11 11 19 19 19 42 42 42 18 18 18 42 42 42 5 5 5 7 7 7 20 20 20 4 4 4 7 7 7 20 20 20 4 4 4 5 5 5 20 20 20 1 1 1 3 3 3 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 3 3 26 26 27 27 5 5 5 28 28 28 29 29 29 7 7 14 14 7 7 11 11 1 1 10 10 1 1 1 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 10 10 36 36 11 11 37 37 14 14 40 40 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 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 15 15 15 15 16 16 16 16 4 4 4 4 4 4 11 11 11 11 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 3 6 21 3 6 21 10 15 10 15 13 32 33 13 32 33 13 38 39 13 38 39 43 44 45 43 44 45 1 6 21 1 6 21 1 6 21 8 22 23 8 22 23 8 22 23 10 26 27 10 26 27 10 26 27 9 24 25 9 24 25 9 24 25 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 11 14 11 14 11 14 6 30 31 6 30 31 6 30 31 1 15 1 15 16 36 16 36 17 37 17 37 18 34 35 18 34 35 18 34 35 2 38 39 2 38 39 2 38 39 17 40 17 40 16 41 16 41 15 41 15 41 -32.8394 93.0152 -150.619 153.6708 -80.4745 35.8913 6.4751 -174.1984 179.7546 -0.9189 -98.2559 21.8725 136.9119 88.2549 -151.6167 -36.5773 179.1239 -56.4209 60.3918 58.0667 -177.478 -60.6654 -61.2247 179.4381 60.9112 59.9368 -59.4005 -177.9273 178.1211 53.2785 -62.2794 53.562 -71.2806 173.1615 -64.0428 171.1146 55.5567 -51.9649 -175.1072 68.6448 72.2103 -50.932 -167.1799 -170.0359 66.8218 -49.4261 -48.6099 -169.6988 72.1149 -172.6766 66.2345 -51.9518 69.4005 -51.6884 -169.8747 179.7795 58.8608 -58.1691 -54.8886 -175.8072 67.1629 61.1017 -59.8169 -176.8468 52.162 -69.8615 173.64 175.6465 53.6231 -62.8755 -68.4895 169.4871 52.9885 54.2859 -66.974 176.3296 176.1014 54.8415 -61.8549 -68.4366 170.3035 53.6071 23.4766 -158.7609 143.927 -38.3105 -99.539 78.2235 -52.9762 68.2858 -175.0336 69.3342 -169.4039 -52.7233 -174.4204 -53.1585 63.5221 -1.4968 179.1415 -179.1943 1.4439 -179.0056 1.104 -1.241 178.8686 179.8158 -0.8602 -0.8304 178.4937 60.6878 -177.5653 -61.1048 -60.027 61.72 178.1805 -173.5601 -51.8132 64.6473 60.7752 -64.1789 -179.5017 -60.5672 174.4787 59.1559 -176.4458 58.6 -56.7227 0.3431 -179.6654 -179.7653 0.2262 -0.0187 179.9698 -179.3811 0.6074 0.2789 -179.7096 -179.7126 0.2989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12849 LenP2D= 41456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.54D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00387 0.00433 0.00523 0.00581 0.00761 0.00809 0.00923 0.00943 0.01109 0.01423 0.01539 0.01870 0.01911 0.02018 0.02066 0.02111 0.02180 0.02196 0.02199 0.02242 0.02447 0.03317 0.03560 0.03665 0.03988 0.04096 0.04127 0.04257 0.04504 0.04516 0.04716 0.04861 0.04883 0.05022 0.05345 0.05458 0.05509 0.05619 0.05633 0.05855 0.06501 0.06902 0.07011 0.07404 0.07590 0.08076 0.08124 0.08126 0.08402 0.08551 0.09001 0.09291 0.09395 0.09650 0.10819 0.11757 0.12056 0.12175 0.12424 0.12909 0.13032 0.13940 0.15685 0.15940 0.16000 0.16001 0.16018 0.16043 0.16172 0.16913 0.19071 0.20054 0.21152 0.22142 0.22282 0.22625 0.23089 0.23856 0.24381 0.24685 0.25547 0.26507 0.27551 0.27750 0.28359 0.29101 0.29302 0.29444 0.29903 0.30615 0.31424 0.33673 0.33793 0.33865 0.33935 0.33979 0.33996 0.34022 0.34028 0.34080 0.34090 0.34106 0.34112 0.34134 0.34149 0.34164 0.34217 0.34249 0.34260 0.34329 0.34539 0.34737 0.35077 0.35238 0.35317 0.35407 0.35842 0.36994 0.37294 0.38366 0.39345 0.41143 0.43730 0.44445 0.45514 0.45749 0.46982 0.47517 RFO step: Lambda=-1.28026394D-07. 1 2 0.00155108 0.00000083 0.00000044 0.00000018 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 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 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 2.80778 2.65386 2.78108 2.79920 2.78993 1.94646 2.93011 2.93271 2.92133 2.09781 2.93709 2.09696 2.92736 2.09481 2.09834 2.92578 2.09310 2.09275 2.87728 2.09224 2.09583 2.92327 2.09423 2.09272 2.09846 2.09224 2.71800 2.66567 2.70439 2.93499 2.08617 2.09531 2.91324 2.10008 2.09013 2.67129 2.07552 2.66275 2.06679 2.66982 2.06907 2.07232 2.09359 2.11478 2.11173 2.08732 2.09092 2.11800 2.03773 2.12414 1.99468 1.93637 1.94827 1.92399 1.92412 1.87236 1.97226 1.89202 1.87545 1.93458 1.95975 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2.06195 2.08727 2.11606 2.09858 2.06853 2.06541 2.10696 2.11080 2.10680 2.07889 2.09748 1.95109 1.88281 1.96304 1.90114 1.90378 1.85872 1.99430 1.91706 1.90902 1.88823 1.87286 1.87860 -0.58759 1.60868 -2.63031 2.63844 -1.44847 0.59572 0.10228 -3.04585 -3.12797 0.00709 -1.84193 0.24533 2.27910 1.38443 -2.81151 -0.77773 -3.08156 -0.99178 1.05288 0.97970 3.06948 -1.16904 -0.97187 -3.09729 1.12771 1.24402 -0.88140 -2.93960 -3.13048 0.95178 -1.10598 0.96353 -1.23740 2.98803 -1.07361 3.00864 0.95089 -0.93228 -3.08304 1.17360 1.22917 -0.92159 -2.94814 -2.97710 1.15532 -0.87122 -0.87792 -3.00468 1.25421 -3.03940 1.11703 -0.90727 1.15736 -0.96940 -2.99370 3.10523 0.98160 -1.05044 -0.99078 -3.11441 1.13673 1.07285 -1.05078 -3.08283 0.94059 -1.17463 3.07125 3.08476 0.96955 -1.06776 -1.16734 3.00063 0.96333 0.98405 -1.11825 3.12519 3.09600 0.99370 -1.04605 -1.13871 3.04218 1.00244 0.41339 -2.73022 2.53889 -0.60472 -1.71705 1.42253 -0.95500 1.14663 -3.09374 1.16815 -3.01342 -0.97060 -3.07960 -0.97798 1.06484 -0.00782 3.14009 3.13577 0.00049 -3.13062 0.01158 0.00898 -3.13200 3.13780 0.00233 -0.01016 3.13756 1.05708 -3.09533 -1.06199 -1.02558 1.10519 3.13853 -3.05287 -0.92210 1.11124 1.03327 -1.04569 -3.06790 -1.08367 3.12056 1.09834 -3.11472 1.08950 -0.93271 -0.00866 3.14005 3.13231 -0.00216 0.01066 -3.13599 -3.13696 -0.00042 -0.00121 -3.13769 3.13325 -0.00324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.006989 0.001551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.244814e-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 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 18 18 19 19 19 4 11 12 18 19 42 4 5 7 20 6 21 8 22 23 9 24 25 10 26 27 9 28 29 30 31 11 14 15 13 32 33 18 34 35 16 36 17 37 17 40 41 38 39 43 44 45 1.4858 1.4044 1.4717 1.4813 1.4764 1.03 1.5505 1.5519 1.5459 1.1101 1.5542 1.1097 1.5491 1.1085 1.1104 1.5483 1.1076 1.1074 1.5226 1.1072 1.1091 1.5469 1.1082 1.1074 1.1105 1.1072 1.4383 1.4106 1.4311 1.5531 1.104 1.1088 1.5416 1.1113 1.106 1.4136 1.0983 1.4091 1.0937 1.4128 1.0949 1.0966 1.1079 1.1191 1.1175 1.1046 1.1065 -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 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 4 4 11 18 18 19 4 4 4 5 5 7 1 1 1 3 3 6 3 3 3 8 8 22 4 4 4 9 9 24 3 3 3 10 10 26 5 5 5 9 9 28 6 6 6 8 8 30 7 7 11 1 1 10 1 1 1 13 13 32 12 12 12 18 18 34 10 10 16 11 11 17 14 14 17 15 15 16 2 2 2 13 13 38 2 2 2 43 43 44 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 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106.8484 122.268 118.1427 119.5892 121.2414 120.2304 118.5274 118.3427 120.7165 120.9395 120.7073 119.1139 120.1782 111.7803 107.8865 112.4683 108.914 109.0901 106.5042 114.2651 109.84 109.3736 108.1912 107.3077 107.6359 -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 = 0.0001|-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 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 11 11 11 12 12 12 4 4 12 12 4 4 4 11 11 11 19 19 19 42 42 42 18 18 18 42 42 42 5 5 5 7 7 7 20 20 20 4 4 4 7 7 7 20 20 20 4 4 4 5 5 5 20 20 20 1 1 1 3 3 3 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 3 3 26 26 27 27 5 5 5 28 28 28 29 29 29 7 7 14 14 7 7 11 11 1 1 10 10 1 1 1 32 32 32 33 33 33 12 12 12 34 34 34 35 35 35 10 10 36 36 11 11 37 37 14 14 40 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 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 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 15 15 15 15 16 16 16 4 4 4 4 4 4 11 11 11 11 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 3 6 21 3 6 21 10 15 10 15 13 32 33 13 32 33 13 38 39 13 38 39 43 44 45 43 44 45 1 6 21 1 6 21 1 6 21 8 22 23 8 22 23 8 22 23 10 26 27 10 26 27 10 26 27 9 24 25 9 24 25 9 24 25 9 28 29 9 28 29 9 28 29 8 30 31 8 30 31 8 30 31 11 14 11 14 11 14 6 30 31 6 30 31 6 30 31 1 15 1 15 16 36 16 36 17 37 17 37 18 34 35 18 34 35 18 34 35 2 38 39 2 38 39 2 38 39 17 40 17 40 16 41 16 41 15 41 15 -33.7363 92.111 -150.7669 151.1954 -82.9573 34.1648 5.9528 -174.4387 -179.224 0.3845 -105.6599 13.9162 130.462 79.2904 -161.1335 -44.5877 -176.5677 -56.8484 60.3135 56.1535 175.8728 -66.9653 -55.7676 -177.5502 64.5263 71.1599 -50.6228 -168.5463 -179.3641 54.5222 -63.3773 55.1951 -70.9186 171.1818 -61.5195 172.3668 54.4673 -53.3962 -176.6348 67.2517 70.4624 -52.7761 -168.8896 -170.5444 66.2171 -49.8965 -50.2347 -172.1008 71.9335 -174.0892 64.0447 -51.9211 66.3696 -55.4965 -171.4623 177.9039 56.2294 -60.2026 -56.7748 -178.4494 65.1187 61.4596 -60.2149 -176.6469 53.8907 -67.2945 175.9749 176.7545 55.5693 -61.1613 -66.8786 171.9361 55.2055 56.4051 -64.0357 179.0941 177.4084 56.9676 -59.9026 -65.2181 174.341 57.4708 23.6363 -156.4902 145.4222 -34.7043 -98.4373 81.4362 -54.7395 65.663 -177.2958 66.9011 -172.6964 -55.6552 -176.476 -56.0735 60.9677 -0.4759 179.9029 179.6496 0.0285 -179.3628 0.6712 0.5119 -179.4541 179.8019 0.1543 -0.5795 179.7729 60.5764 -177.3485 -60.8417 -58.747 63.3281 179.8349 -174.913 -52.8379 63.6689 59.2496 -59.8635 -175.7356 -62.0242 178.8628 62.9906 -178.4057 62.4813 -53.3908 -0.4941 179.9113 179.4714 -0.1232 0.6079 -179.6817 -179.7387 -0.0282 -0.0687 -179.776 179.525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.19529999999992 AuxInfo=1/0/N:19,16,8,17,9,13,14,5,15,6,18,12,7,10,3,11,4,2,1/CRV:2.3,4.3,7.3,9.3,14.3,16.3/rA:45NNCCCCCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s7;s1s10;s1;s12;s10;s11;s14;s15s16;s2s13;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s18;s18;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.588182 0.000000 2.484260 4.433969 0.000000 1.468900 3.472957 1.536389 0.000000 3.836227 5.031910 1.536391 2.528725 0.000000 2.471023 4.378946 2.553700 1.536417 2.958615 0.000000 2.910507 5.729234 1.532754 2.528667 2.538850 3.145222 0.000000 4.326409 5.674912 2.559595 2.959047 1.528747 2.533547 3.177350 0.000000 3.823890 4.961632 2.978835 2.528011 2.532686 1.527067 3.747913 1.525704 0.000000 2.443207 5.768484 2.512839 2.881501 3.874452 3.616261 1.507855 4.470955 4.670334 0.000000 1.393188 4.847253 2.855660 2.490821 4.344941 3.332854 2.543011 4.892407 4.672049 1.413295 0.000000 1.458417 3.015803 3.790118 2.505846 5.000467 3.216677 4.368301 5.391999 4.573358 3.782795 2.481719 0.000000 2.450949 2.477161 4.374332 3.378985 5.588968 4.449978 5.115643 6.289488 5.631761 4.511003 3.269796 1.529788 0.000000 3.729873 7.073729 3.785641 4.286527 5.022834 4.905591 2.499292 5.587952 5.918358 1.406875 2.453631 4.935190 5.576770 0.000000 2.454018 5.569300 4.248404 3.796210 5.750909 4.526759 3.806425 6.273962 5.957940 2.404052 1.409950 2.895506 3.475588 2.771675 0.000000 4.236087 7.566433 4.918990 5.145168 6.271536 5.770238 3.789539 6.820104 6.962779 2.430500 2.842911 5.143740 5.688320 1.389776 2.413827 0.000000 3.737550 6.906094 5.101672 4.946017 6.574834 5.611560 4.296419 7.110928 6.978413 2.789812 2.457225 4.293946 4.775226 2.398038 1.398628 1.387163 0.000000 2.981254 1.457810 4.038277 3.291144 4.988438 4.541437 5.131363 5.875826 5.381763 4.923277 3.976839 2.551140 1.530182 6.106473 4.556486 6.484475 5.808318 0.000000 4.645501 1.456310 4.792840 4.186964 5.034376 5.107375 6.242893 5.795351 5.309531 6.551021 5.856446 4.360359 3.771889 7.863115 6.719502 8.504297 7.995868 2.400092 0.000000 2.747683 4.192186 1.099714 2.149668 2.144636 3.480818 2.137773 3.477494 3.926641 2.804154 3.056901 3.922200 4.111465 3.965525 4.319259 5.002423 5.143396 3.570127 4.421540 0.000000 2.104534 2.550877 2.124113 1.092389 2.736081 2.114616 3.444297 3.267838 2.717768 3.854010 3.338240 2.626248 3.164909 5.256996 4.534706 6.071885 5.770498 2.682400 3.137351 2.397500 0.000000 4.645790 5.941611 2.173996 3.481161 1.096467 3.946409 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4.186717 2.239134 5.922740 4.847457 2.455347 3.664730 5.807541 5.133176 5.683037 6.031407 3.995511 4.805339 0.000000 2.132081 4.012024 4.606549 3.321395 5.858533 3.763335 4.926149 6.129966 5.221467 4.129216 2.738880 1.108791 2.188449 5.086506 2.706288 5.081518 4.043181 3.528651 5.420640 4.795827 3.553494 6.754497 6.054665 3.307376 3.976304 5.922308 5.250178 6.373350 7.131911 5.386634 5.795459 1.779145 0.000000 3.466007 2.779707 5.539041 4.424469 6.695036 5.337235 6.273947 7.328867 6.511453 5.599383 4.245508 2.176267 1.111313 6.569566 4.156211 6.524441 5.420638 2.184749 4.176158 5.278227 4.077142 7.554417 6.521986 4.931846 5.893827 7.093812 6.888444 7.844942 8.201247 6.299357 7.273294 2.500928 2.457708 0.000000 2.815884 3.440020 4.768967 4.033348 6.145479 5.219510 5.224807 6.987408 6.487820 4.340697 3.089457 2.193727 1.106048 5.125364 2.858769 5.009956 3.984070 2.162201 4.639209 4.354315 4.002086 6.828390 6.161088 5.140573 5.566965 5.905450 5.995558 7.350723 7.946883 6.493162 7.349041 3.086654 2.550648 1.780697 0.000000 4.624645 7.848472 4.162498 4.945550 5.207590 5.490792 2.716497 5.764693 6.341052 2.158160 3.446625 5.940718 6.575591 1.098319 3.901884 2.176642 3.425295 6.935669 8.484742 4.341080 5.925576 5.074128 6.140157 6.287842 4.843862 2.477337 3.035189 5.196328 6.695405 7.157781 6.942414 6.695437 6.115333 7.583446 6.130361 0.000000 2.723715 5.240335 4.940212 4.202182 6.441442 4.942000 4.758980 6.965160 6.444823 3.459088 2.195517 2.575323 2.889471 3.897051 1.093696 3.430877 2.157226 4.199585 6.521930 4.918507 4.711238 7.088981 6.826906 4.864310 4.824677 5.538103 5.267407 6.994134 8.046589 6.807139 7.097469 3.632680 2.112005 3.400550 2.331889 4.995328 0.000000 2.753716 2.104669 3.355709 3.016192 4.376389 4.493923 4.399556 5.496087 5.279030 4.257009 3.515286 2.818866 2.170540 5.370139 4.215165 5.864085 5.351222 1.107881 2.696238 2.659738 2.559554 5.008199 4.094954 4.732019 5.145643 4.916745 5.274911 6.107554 6.272632 5.065841 6.319253 3.146165 3.841486 3.093452 2.498732 6.110550 4.228910 0.000000 4.079997 2.171078 5.131998 4.603313 6.109822 5.956483 6.115407 7.177225 6.790925 5.753857 4.792058 3.537554 2.181156 6.728379 5.064260 6.937483 6.170577 1.119093 2.798778 4.427102 4.019703 6.747675 5.705733 5.948509 6.645217 6.627995 6.987321 7.834458 7.910289 6.438300 7.776950 3.826405 4.354808 2.534853 2.446890 7.557164 4.733548 1.784433 0.000000 5.372036 8.594865 5.952184 6.274718 7.279739 6.880843 4.728837 7.842499 8.072838 3.461933 3.967677 6.271881 6.688748 2.185903 3.448125 1.094904 2.187570 7.436482 9.490017 5.970649 7.196043 7.335811 8.094785 7.378844 6.224146 4.784905 5.100410 7.350356 8.868482 8.830787 8.644396 7.246920 6.097798 7.503589 5.949419 2.515215 4.335675 6.863982 7.878293 0.000000 4.635694 7.491541 6.213460 5.960122 7.729881 6.633148 5.456879 8.287102 8.079490 3.934423 3.459480 4.952969 5.177478 3.427750 2.166031 2.180888 1.096623 6.286683 8.636926 6.161993 6.691816 8.105799 8.334029 6.779385 6.185048 5.916842 5.921097 8.037865 9.385355 8.653404 8.673793 6.010552 4.502522 5.725151 4.351328 4.341369 2.464953 6.075265 6.646074 2.527016 0.000000 4.251370 1.030023 5.415353 4.372073 6.049946 5.225172 6.649613 6.676785 5.852957 6.550157 5.469600 3.316033 2.702669 7.787289 5.966109 8.148471 7.318045 2.084700 2.088441 5.135955 3.471022 6.958099 5.484647 4.865473 6.145140 7.405127 7.223307 7.491768 7.280341 5.234216 6.658745 2.828504 4.104800 2.547175 3.702580 8.636995 5.509097 2.975770 2.530184 9.200982 7.860619 0.000000 5.462063 2.187336 5.637011 5.252553 5.968359 6.411466 7.017642 6.988386 6.671056 7.206037 6.494639 5.094371 4.246691 8.380004 7.180033 8.926747 8.368412 2.790978 1.117482 4.992495 4.279461 6.584009 5.145773 6.449039 7.357229 7.443467 7.779119 7.907708 7.386987 5.963648 7.643017 4.837481 6.093089 4.490939 4.888431 9.034548 6.987761 3.064632 2.642163 9.914822 9.009122 2.585545 0.000000 5.371984 2.122888 5.448673 4.834580 5.489927 5.628341 6.944367 6.173191 5.635654 7.335384 6.629728 4.985517 4.625416 8.655624 7.491236 9.332778 8.794332 3.429240 1.104564 5.130757 3.731999 6.270554 4.580465 5.546448 6.688616 7.507516 7.487506 7.186375 6.446069 4.747520 6.479793 4.367912 5.967646 4.814186 5.528917 9.293597 7.308825 3.712431 3.790621 10.385914 9.515947 2.389750 1.799865 0.000000 4.480132 2.118425 4.092084 3.885353 4.219303 5.004676 5.568822 5.246243 5.079483 6.033018 5.548636 4.521962 4.165894 7.290715 6.523811 8.061081 7.706347 2.777730 1.106469 3.567421 2.915631 4.853832 3.357930 5.245708 5.954095 5.981876 6.252066 6.185517 5.619110 4.416755 6.094555 4.210773 5.617534 4.739092 4.849577 7.836161 6.557656 2.524796 3.211951 9.073072 8.511508 2.984535 1.791296 1.784625 0.000000 0.4279821 0.3261661 0.2189449 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= 237 237 238 239 239 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 13861 NPrTT= 69112 LenC2= 12814 LenP2D= 41176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.95D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 238 238 238 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -771.420901226068 -771.544607209060 -0.123705982993 -771.812832765520 -0.268225556460 -771.812536815310 0.000295950210 -771.826105309467 -0.013568494157 -771.827154175868 -0.001048866401 -771.827190895687 -0.000036719819 -771.827195980939 -0.000005085251 -771.826875065779 0.000320915160 -771.826878683036 -0.000003617258 -771.826877253598 0.000001429438 -771.826879346172 -0.000002092574 -771.826879377702 -0.000000031530 -771.826879378131 -0.000000000429 -771.826879378223 -0.000000000091 -771.826879378270 -0.000000000047 -771.826879378287 -0.000000000017 -771.826879378 17 7.687748079509e+02 -4.861355639932e+03 1.786535055942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197236 IEndB= 197236 NGot= 402653184 MDV= 402531395 LenX= 402531395 LenY= 402472390 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. 1.30965950e+00 -3.40319314e-01 -1.00295676e-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 7 7 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 -0.000674071 -0.000357319 0.003088380 -0.002397850 0.013616531 0.004650823 -0.003684032 0.006301207 0.000538138 -0.002238820 0.005749295 0.004950612 0.003344770 -0.002080031 -0.000393822 -0.000943210 0.004880765 0.002596221 0.001262397 -0.005733326 -0.001464134 0.000266977 0.003773591 -0.000333152 0.002374432 0.002384769 0.002749748 -0.007626617 0.017738395 -0.008433723 0.003111169 -0.001817431 0.000022274 0.004564208 0.001474296 -0.001378085 0.000875918 -0.003398337 0.001005353 0.009464789 0.000380669 0.000070002 -0.004682256 -0.016534268 0.005453944 -0.021138056 0.003992724 -0.004653018 0.003595140 -0.008567642 0.004907115 -0.008168800 -0.013648797 0.002597722 0.010628449 0.003713842 0.005660227 -0.000414491 -0.005347545 -0.004328679 0.007542450 -0.009233431 -0.000469042 -0.003250453 0.003005586 -0.006307856 0.007693899 -0.002405215 -0.002516982 0.001531840 -0.006475440 0.003967365 -0.007379616 0.001402023 0.000233631 -0.002808659 0.003900493 -0.003896218 0.002948394 0.007986514 0.004018556 -0.006757477 0.003744681 0.001830508 0.004320347 0.006097992 -0.001468396 0.007898000 -0.002984058 -0.001189701 0.001600734 0.003911897 0.006459344 0.006554465 0.004759416 -0.001535462 -0.008972282 -0.001969001 0.001871143 0.003695857 -0.008262445 0.003566068 -0.005964067 -0.000808285 -0.002746928 0.000829150 0.006361553 -0.003382315 0.005542598 -0.003566599 0.002679202 -0.000601506 0.007705265 -0.000473311 -0.001597590 -0.009727322 -0.012540376 -0.007012932 0.000657985 -0.001555000 -0.003042210 -0.005677812 0.002041609 0.001539710 -0.005517466 0.008951534 0.004526780 -0.006200734 -0.013752589 0.006922642 0.002469266 0.002095225 -0.003280121 0.004303744 -0.003185954 0.021138056 0.005751101 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -771.840771755218 -771.840784015858 -0.000012260640 -771.840783938409 0.000000077449 -771.840784114422 -0.000000176013 -771.840784120344 -0.000000005922 -771.840784123528 -0.000000003184 -771.840784123657 -0.000000000129 -771.840784123658 -0.000000000001 -771.840784124 8 7.676594511188e+02 -4.819397128749e+03 1.766238507017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197236 IEndB= 197236 NGot= 402653184 MDV= 402531395 LenX= 402531395 LenY= 402472390 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.997249 -13.982841 -9.925145 -9.919812 -9.917782 -9.916237 -9.913600 -9.894716 -9.892479 -9.887861 -9.887402 -9.886741 -9.886324 -9.885559 -9.882764 -9.882008 -9.880391 -9.877800 -9.873858 -0.852184 -0.818601 -0.749477 -0.748633 -0.699361 -0.689583 -0.666016 -0.655493 -0.641605 -0.618017 -0.588183 -0.575674 -0.550293 -0.540939 -0.531310 -0.511811 -0.498043 -0.460933 -0.449463 -0.433454 -0.428152 -0.421717 -0.411478 -0.405026 -0.390310 -0.387985 -0.379169 -0.373644 -0.367969 -0.364078 -0.358773 -0.348140 -0.346331 -0.335746 -0.332502 -0.328816 -0.317230 -0.313743 -0.305496 -0.302676 -0.296767 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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 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 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 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 1.15908 0.83113 0.80105 0.76000 0.95473 0.97012 1.17083 0.04660 0.13370 0.35762 1.15937 0.83106 0.83392 0.75155 0.90957 1.11951 1.00909 0.11553 0.33628 0.25386 1.17430 0.81405 0.71753 0.60562 0.85905 0.87854 0.88352 0.01708 0.04755 0.09538 1.17436 0.81403 0.72617 0.62129 0.87950 0.82482 0.88283 0.12828 0.05042 0.01203 1.17430 0.81419 0.72109 0.65764 0.89612 0.87269 0.88456 0.17018 0.11064 0.14190 1.17430 0.81415 0.72225 0.63737 0.89984 0.87610 0.88186 0.18224 0.10418 0.14769 1.17424 0.81410 0.71906 0.67865 0.87179 0.88947 0.92141 0.13019 0.16074 0.26380 1.17430 0.81427 0.72263 0.62507 0.91368 0.88537 0.85554 0.21413 0.15414 0.05942 1.17430 0.81425 0.72250 0.63028 0.88878 0.87504 0.88889 0.16025 0.10340 0.12818 1.17431 0.81396 0.74719 0.38375 0.91194 0.86910 0.82322 -0.12039 -0.10232 0.12303 1.17437 0.81387 0.75955 0.36736 0.83558 0.92302 0.81906 0.00047 -0.03603 0.15249 1.17430 0.81423 0.73130 0.64847 0.93292 0.82368 0.88206 0.17691 0.07417 0.14489 1.17431 0.81415 0.72561 0.62941 0.90054 0.87869 0.87640 0.18913 0.13199 0.10006 1.17439 0.81403 0.75016 0.56389 0.91234 0.90106 0.80123 0.06183 0.19167 0.25148 1.17430 0.81409 0.74456 0.52533 0.90954 0.89835 0.83221 0.02440 0.17968 0.26684 1.17436 0.81420 0.74762 0.52157 0.92110 0.88395 0.81663 0.15779 0.02705 0.21699 1.17441 0.81411 0.75246 0.54128 0.91341 0.89991 0.79061 0.06821 0.10597 0.19867 1.17435 0.81425 0.73126 0.62592 0.80453 0.92865 0.88738 0.04250 0.22815 0.13001 1.17429 0.81443 0.73387 0.68043 0.87735 0.92318 0.87225 0.16372 0.21582 0.16303 0.51690 0.26451 0.51532 0.22695 0.51427 0.29169 0.51394 0.28860 0.51534 0.28347 0.51457 0.26318 0.51388 0.26427 0.51303 0.26167 0.51530 0.27788 0.51499 0.28544 0.51326 0.29565 0.51481 0.28432 0.51456 0.25726 0.51559 0.27405 0.51231 0.29687 0.51298 0.25405 0.51765 0.26031 0.51965 0.25404 0.51482 0.26093 0.51331 0.29101 0.51689 0.26301 0.51755 0.26690 0.50624 0.24016 0.51059 0.29393 0.51302 0.26571 0.51289 0.26457 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 N N 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 -0.184869 -0.319743 -0.092637 -0.113732 -0.443302 -0.439980 -0.623450 -0.418541 -0.385878 0.376207 0.190271 -0.402931 -0.420287 -0.422083 -0.369283 -0.281230 -0.259042 -0.367006 -0.618381 0.218587 0.257728 0.194046 0.197459 0.201190 0.222249 0.221852 0.225297 0.206815 0.199577 0.191089 0.200870 0.228185 0.210359 0.190818 0.232966 0.222036 0.226311 0.224245 0.195678 0.220106 0.215548 0.253599 0.195481 0.221273 0.222532 0.00000 1.32305471e+00 -2.84328074e-01 -2.87093641e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3629 -0.7227 -0.0730 3.4404 -114.3735 -107.0870 -117.4000 -4.8360 0.2608 -3.5708 -1.4200 5.8665 -4.4465 -4.8360 0.2608 -3.5708 -12.7356 -18.8215 5.4239 -3.1812 -18.8971 -8.8082 -2.6722 1.6415 8.1750 6.7563 -3620.8365 -2783.8932 -767.3074 -48.9742 40.8282 -44.1508 -63.5773 7.8706 -44.5418 -1033.8270 -791.6404 -588.1499 -44.0646 5.5176 -17.7905 0 -771.8407841 9.645E-9 2.569E-5 -1.0557485,4.3616216,-3.305873,-3.595422,0.1938821,-2.6548047 C01 [X(C17H26N2)] 1.3230547 -0.2843281 -0.0287094 @ 0.000022586 0.000032788 0.000091254 -0.000056350 0.000009264 -0.000034256 0.000020882 -0.000017998 0.000013981 -0.000018191 -0.000011277 -0.000073400 0.000014566 -0.000013136 -0.000003450 0.000009327 0.000064426 0.000011414 -0.000002487 0.000036993 0.000001615 -0.000037236 -0.000007910 -0.000004969 0.000026446 -0.000016295 -0.000037789 -0.000057470 0.000007951 0.000001493 -0.000025249 -0.000020353 -0.000021454 0.000051995 -0.000028236 -0.000067680 0.000047497 0.000070800 0.000071343 0.000037493 -0.000033834 0.000026026 0.000004059 -0.000039458 0.000023884 -0.000033844 -0.000029826 0.000012519 0.000011329 0.000036635 0.000004171 -0.000002103 -0.000054532 0.000042623 0.000053133 0.000008394 -0.000023582 -0.000008825 -0.000010781 -0.000017255 0.000028845 -0.000013439 -0.000009166 -0.000024287 -0.000002600 -0.000020148 -0.000011056 -0.000011319 -0.000015156 0.000015688 0.000000293 0.000005995 -0.000002071 -0.000000606 -0.000013999 -0.000025995 -0.000018805 0.000007449 0.000011435 -0.000005797 0.000002454 -0.000010083 0.000009779 -0.000012786 0.000006796 0.000009503 -0.000026021 -0.000007749 0.000013009 -0.000014499 -0.000015406 0.000016845 0.000000584 -0.000009609 0.000024562 0.000011398 -0.000009090 -0.000009140 0.000026588 0.000012971 -0.000003591 -0.000002651 -0.000013042 0.000000297 0.000000087 -0.000002581 -0.000002401 0.000002756 -0.000008125 0.000007641 -0.000001498 0.000010909 0.000030306 -0.000016396 -0.000005371 -0.000016893 -0.000001202 0.000001814 -0.000015139 0.000027239 0.000001133 -0.000015345 0.000027563 0.000023958 0.000006491 0.000032707 -0.000011277 0.000003811 -0.000015182 0.000001582 0.000000422 -0.000000651 -0.000016944 0.000008499 -0.000011953 232.19529999999992 AuxInfo=1/0/N:19,16,8,17,9,13,14,5,15,6,18,12,7,10,3,11,4,2,1/CRV:2.3,4.3,7.3,9.3,14.3,16.3/rA:45NNCCCCCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s7;s1s10;s1;s12;s10;s11;s14;s15s16;s2s13;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s18;s18;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000029226 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.19529999999992 0 1 AuxInfo=1/0/N:19,16,8,17,9,13,14,5,15,6,18,12,7,10,3,11,4,2,1/CRV:2.3,4.3,7.3,9.3,14.3,16.3/rA:45NNCCCCCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s7;s1s10;s1;s12;s10;s11;s14;s15s16;s2s13;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s18;s18;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6221.inp" -scrdir="/scratch/" chk=000029226-Freq.chk nprocshared=4 mem=3GB #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 000029226 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 14 14 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 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 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 1 1 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 (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| 0.000244 0.000053 0.035067 0.012052 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.249243e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1513.6583826539 242 560 242 71 71 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.19529999999992 AuxInfo=1/0/N:19,16,8,17,9,13,14,5,15,6,18,12,7,10,3,11,4,2,1/CRV:2.3,4.3,7.3,9.3,14.3,16.3/rA:45NNCCCCCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s7;s1s10;s1;s12;s10;s11;s14;s15s16;s2s13;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s18;s18;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.650700 0.000000 2.500262 4.505311 0.000000 1.485812 3.626545 1.550547 0.000000 3.864673 5.132416 1.551923 2.545066 0.000000 2.524830 4.659934 2.571068 1.554243 2.977317 0.000000 2.926846 5.793039 1.545900 2.540242 2.583270 3.147747 0.000000 4.383929 5.893064 2.587607 2.990831 1.549092 2.553149 3.215474 0.000000 3.883429 5.241650 3.011962 2.554449 2.553928 1.548255 3.788821 1.546926 0.000000 2.470275 5.802249 2.540762 2.914402 3.929670 3.655657 1.522592 4.537434 4.743936 0.000000 1.404362 4.857194 2.882825 2.520158 4.395111 3.392155 2.569455 4.969756 4.753627 1.438303 0.000000 1.471686 3.037673 3.801862 2.518361 5.013613 3.290403 4.397073 5.448249 4.632164 3.830527 2.512052 0.000000 2.537113 2.503075 4.512639 3.531905 5.740673 4.632417 5.226217 6.477148 5.819560 4.585765 3.299032 1.553128 0.000000 3.747995 7.061735 3.824773 4.324180 5.101891 4.960162 2.543159 5.685088 6.018197 1.410614 2.460262 4.972201 5.596538 0.000000 2.471791 5.522405 4.294807 3.837552 5.820567 4.606863 3.864828 6.377045 6.060983 2.459536 1.431101 2.921861 3.411868 2.803635 0.000000 4.277156 7.540082 4.982949 5.208484 6.371808 5.858501 3.859610 6.945819 7.092430 2.473295 2.872796 5.202259 5.677658 1.413584 2.452480 0.000000 3.760930 6.846285 5.153924 4.993426 6.657339 5.692872 4.360284 7.224709 7.092768 2.837879 2.474920 4.330893 4.709307 2.427035 1.409067 1.412810 0.000000 3.090930 1.481274 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2.535990 2.518543 5.350592 3.959273 2.495771 2.543770 1.779695 0.000000 2.088286 2.665083 3.976550 2.503791 4.908751 2.977283 4.813510 5.165571 4.133199 4.544546 3.372838 1.103955 2.164900 5.796982 3.963353 6.164947 5.366927 2.795963 3.989208 4.186717 2.239134 5.922740 4.847457 2.455346 3.664730 5.807541 5.133176 5.683037 6.031407 3.995511 4.805339 0.000000 2.132081 4.012024 4.606549 3.321395 5.858533 3.763335 4.926149 6.129965 5.221467 4.129215 2.738880 1.108791 2.188449 5.086506 2.706288 5.081518 4.043181 3.528651 5.420640 4.795826 3.553493 6.754496 6.054665 3.307376 3.976304 5.922308 5.250178 6.373350 7.131910 5.386633 5.795458 1.779144 0.000000 3.466006 2.779707 5.539041 4.424469 6.695036 5.337234 6.273946 7.328867 6.511453 5.599382 4.245507 2.176266 1.111313 6.569566 4.156210 6.524440 5.420638 2.184748 4.176158 5.278226 4.077142 7.554416 6.521986 4.931846 5.893826 7.093812 6.888444 7.844942 8.201247 6.299357 7.273294 2.500928 2.457708 0.000000 2.815884 3.440019 4.768966 4.033348 6.145479 5.219509 5.224806 6.987407 6.487819 4.340696 3.089457 2.193727 1.106048 5.125364 2.858769 5.009956 3.984071 2.162201 4.639209 4.354314 4.002085 6.828389 6.161088 5.140573 5.566964 5.905450 5.995558 7.350723 7.946883 6.493161 7.349040 3.086653 2.550648 1.780696 0.000000 4.624645 7.848472 4.162497 4.945550 5.207589 5.490792 2.716497 5.764692 6.341052 2.158160 3.446625 5.940718 6.575591 1.098319 3.901884 2.176642 3.425295 6.935669 8.484742 4.341080 5.925576 5.074127 6.140157 6.287842 4.843861 2.477336 3.035189 5.196328 6.695404 7.157781 6.942414 6.695436 6.115333 7.583445 6.130361 0.000000 2.723715 5.240335 4.940211 4.202182 6.441442 4.942000 4.758980 6.965159 6.444823 3.459087 2.195517 2.575324 2.889472 3.897051 1.093695 3.430877 2.157226 4.199586 6.521930 4.918506 4.711238 7.088980 6.826906 4.864310 4.824676 5.538103 5.267407 6.994134 8.046589 6.807139 7.097469 3.632680 2.112006 3.400550 2.331889 4.995328 0.000000 2.753716 2.104669 3.355710 3.016192 4.376390 4.493923 4.399555 5.496087 5.279030 4.257008 3.515286 2.818866 2.170539 5.370138 4.215165 5.864085 5.351222 1.107882 2.696238 2.659738 2.559553 5.008198 4.094954 4.732019 5.145642 4.916745 5.274911 6.107554 6.272631 5.065841 6.319252 3.146165 3.841486 3.093452 2.498731 6.110550 4.228910 0.000000 4.079996 2.171078 5.131998 4.603313 6.109822 5.956483 6.115406 7.177224 6.790925 5.753856 4.792058 3.537554 2.181156 6.728379 5.064260 6.937483 6.170577 1.119093 2.798777 4.427101 4.019703 6.747674 5.705733 5.948509 6.645216 6.627995 6.987320 7.834458 7.910288 6.438300 7.776950 3.826405 4.354808 2.534853 2.446889 7.557164 4.733548 1.784433 0.000000 5.372037 8.594865 5.952184 6.274718 7.279739 6.880843 4.728838 7.842499 8.072838 3.461934 3.967677 6.271882 6.688749 2.185904 3.448125 1.094904 2.187569 7.436483 9.490017 5.970649 7.196043 7.335811 8.094785 7.378844 6.224145 4.784906 5.100410 7.350356 8.868483 8.830787 8.644396 7.246920 6.097799 7.503589 5.949419 2.515216 4.335674 6.863982 7.878293 0.000000 4.635694 7.491541 6.213460 5.960123 7.729881 6.633149 5.456879 8.287102 8.079491 3.934423 3.459481 4.952969 5.177478 3.427750 2.166031 2.180888 1.096623 6.286683 8.636926 6.161993 6.691816 8.105799 8.334029 6.779385 6.185048 5.916843 5.921097 8.037865 9.385356 8.653404 8.673794 6.010552 4.502523 5.725151 4.351328 4.341369 2.464953 6.075265 6.646074 2.527016 0.000000 4.251370 1.030022 5.415354 4.372074 6.049946 5.225172 6.649613 6.676786 5.852958 6.550157 5.469600 3.316034 2.702669 7.787289 5.966110 8.148472 7.318046 2.084700 2.088441 5.135955 3.471022 6.958099 5.484647 4.865473 6.145140 7.405128 7.223307 7.491769 7.280341 5.234217 6.658745 2.828505 4.104800 2.547175 3.702580 8.636995 5.509097 2.975770 2.530185 9.200982 7.860619 0.000000 5.462063 2.187336 5.637011 5.252553 5.968359 6.411466 7.017642 6.988386 6.671056 7.206037 6.494639 5.094371 4.246690 8.380004 7.180034 8.926747 8.368413 2.790978 1.117481 4.992495 4.279461 6.584009 5.145773 6.449039 7.357229 7.443468 7.779120 7.907708 7.386986 5.963648 7.643016 4.837481 6.093089 4.490940 4.888431 9.034548 6.987761 3.064633 2.642164 9.914823 9.009123 2.585545 0.000000 5.371984 2.122888 5.448673 4.834580 5.489927 5.628341 6.944367 6.173191 5.635655 7.335383 6.629728 4.985517 4.625416 8.655624 7.491237 9.332778 8.794332 3.429240 1.104564 5.130757 3.731999 6.270554 4.580464 5.546448 6.688616 7.507517 7.487507 7.186375 6.446068 4.747520 6.479792 4.367913 5.967646 4.814186 5.528917 9.293597 7.308825 3.712431 3.790621 10.385914 9.515948 2.389750 1.799865 0.000000 4.480132 2.118425 4.092084 3.885353 4.219303 5.004676 5.568822 5.246243 5.079484 6.033017 5.548636 4.521962 4.165893 7.290715 6.523811 8.061081 7.706347 2.777730 1.106469 3.567421 2.915631 4.853832 3.357930 5.245708 5.954095 5.981876 6.252066 6.185517 5.619109 4.416755 6.094555 4.210773 5.617533 4.739092 4.849577 7.836160 6.557656 2.524796 3.211951 9.073072 8.511508 2.984535 1.791295 1.784625 0.000000 C17H26N2 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 0 232.19529999999992 AuxInfo=1/0/N:19,16,8,17,9,13,14,5,15,6,18,12,7,10,3,11,4,2,1/CRV:2.3,4.3,7.3,9.3,14.3,16.3/rA:45NNCCCCCCCC3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;s4;s3;s5;s6s8;s7;s1s10;s1;s12;s10;s11;s14;s15s16;s2s13;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s18;s18;s16;s17;s2;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4279821 0.3261660 0.2189449 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= 13861 NPrTT= 69112 LenC2= 12814 LenP2D= 41176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.95D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 238 238 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -771.467108942294 -771.577095604975 -0.109986662681 -771.822495266913 -0.245399661938 -771.820682106503 0.001813160411 -771.839751326633 -0.019069220130 -771.840873150869 -0.001121824237 -771.840914415705 -0.000041264836 -771.840921163442 -0.000006747737 -771.840922472828 -0.000001309387 -771.840925859838 -0.000003387009 -771.840924477658 0.000001382180 -771.840926922726 -0.000002445068 -771.840926961323 -0.000000038597 -771.840926962400 -0.000000001078 -771.840926962638 -0.000000000237 -771.840926962633 0.000000000005 -771.840926962655 -0.000000000022 -771.840926963 17 7.676588613029e+02 -4.819396597136e+03 1.766238426216e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197644 IEndB= 197644 NGot= 402653184 MDV= 402530987 LenX= 402530987 LenY= 402471982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652488 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.21D-14 1.00D-09 XBig12= 3.77D+02 1.31D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 8.96D+01 2.15D+00. 135 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 3.07D-01 5.65D-02. 135 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 6.17D-05 7.28D-04. 60 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 7.51D-09 8.17D-06. 3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 6.29D-13 7.56D-08. 1 vectors produced by pass 6 Test12= 1.21D-14 1.00D-09 XBig12= 4.98D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 604 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.146 13.652 197.075 12.310 -15.573 146.732 402.692 16.554 331.225 37.745 -45.253 256.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6819.900S Wed May 3 10:01:18 2017 -13.99725 -13.98285 -9.92514 -9.91982 -9.91778 -9.91624 -9.91360 -9.89473 -9.89248 -9.88787 -9.88740 -9.88675 -9.88633 -9.88556 -9.88276 -9.88202 -9.88039 -9.87780 -9.87386 -0.85219 -0.81860 -0.74949 -0.74864 -0.69936 -0.68958 -0.66601 -0.65549 -0.64160 -0.61802 -0.58818 -0.57568 -0.55029 -0.54094 -0.53131 -0.51181 -0.49804 -0.46093 -0.44947 -0.43347 -0.42815 -0.42172 -0.41148 -0.40503 -0.39031 -0.38798 -0.37917 -0.37364 -0.36797 -0.36408 -0.35877 -0.34814 -0.34633 -0.33574 -0.33250 -0.32882 -0.31723 -0.31374 -0.30550 -0.30267 -0.29676 -0.29416 -0.28824 -0.28195 -0.27808 -0.26089 -0.25626 -0.25241 -0.23082 -0.19627 -0.16998 -0.14140 -0.01454 0.00217 0.05671 0.07435 0.08403 0.09443 0.09500 0.09976 0.10987 0.11284 0.11588 0.11880 0.12419 0.12590 0.13282 0.13534 0.14324 0.14826 0.14989 0.15488 0.15594 0.16383 0.16489 0.17163 0.17583 0.17653 0.18158 0.18738 0.19095 0.19662 0.19904 0.20028 0.20589 0.20727 0.21282 0.21434 0.21936 0.22738 0.23318 0.23858 0.24331 0.25264 0.25556 0.26241 0.26587 0.27180 0.27556 0.28654 0.29237 0.30269 0.30673 0.31047 0.31734 0.32104 0.32841 0.33057 0.33436 0.34879 0.35268 0.36382 0.37028 0.37485 0.38150 0.38731 0.39605 0.39829 0.40251 0.41251 0.41431 0.42197 0.42301 0.43367 0.43561 0.43933 0.44144 0.45092 0.46066 0.46868 0.48107 0.48408 0.49864 0.50603 0.51867 0.52007 0.53044 0.53978 0.54465 0.56516 0.56792 0.57307 0.59986 0.61401 0.62841 0.65087 0.65900 0.66879 0.68489 0.68912 0.72417 0.73573 0.74643 0.76563 0.78830 0.81822 0.82755 0.85479 0.86299 0.87968 0.91888 0.92698 0.93734 0.94929 0.96179 0.97289 0.98472 0.98662 1.00223 1.01599 1.02773 1.03137 1.05062 1.05214 1.06514 1.07527 1.09086 1.10663 1.11381 1.12447 1.13281 1.14872 1.15370 1.16634 1.17771 1.18515 1.19782 1.20590 1.21405 1.22032 1.23943 1.26129 1.27514 1.30689 1.33144 1.34435 1.38842 1.41103 1.46131 1.48859 1.49593 1.52514 1.52904 1.64049 22.35123 22.49489 22.50679 22.55918 22.58065 22.60500 22.61843 22.62321 22.62568 22.66753 22.68191 22.69218 22.70045 22.71509 22.72987 22.73662 22.81391 31.49106 31.61523 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 N N 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 -0.185005 -0.319801 -0.092837 -0.113978 -0.443158 -0.440131 -0.623196 -0.418768 -0.385529 0.376152 0.190443 -0.403017 -0.420203 -0.422095 -0.369391 -0.281213 -0.259011 -0.367039 -0.618277 0.218614 0.257798 0.194019 0.197463 0.201225 0.222284 0.221845 0.225286 0.206858 0.199591 0.191053 0.200854 0.228205 0.210394 0.190816 0.232955 0.222046 0.226342 0.224243 0.195670 0.220102 0.215541 0.253612 0.195470 0.221250 0.222521 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 N N C C C C C C C C C C C C C C C C C -0.185005 -0.066189 0.125777 0.143820 -0.051675 -0.016623 -0.176065 -0.012320 0.006378 0.376152 0.190443 0.035581 0.003568 -0.200049 -0.143048 -0.061111 -0.043469 0.052873 0.020964 0.00000 1.33366686e+00 -2.31485884e-01 -1.12468811e-02 2.36145652e+02 1.36515642e+01 1.97074613e+02 1.23101996e+01 -1.55728307e+01 1.46731539e+02 -15.4744 -10.9179 -0.0003 0.0006 0.0008 14.6474 24.3047 33.2874 49.3496 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6085 30.5276 49.3160 72.9279 89.2931 112.4092 136.6350 159.3861 167.0116 202.2430 242.8656 249.5932 251.0696 279.4072 309.3699 329.5397 343.5937 354.4238 395.6025 429.9325 445.5090 453.2023 477.8023 499.5076 531.4708 534.1156 583.1143 606.9819 630.3027 678.0397 716.7033 720.1400 744.8305 772.6562 794.5756 815.2436 825.4056 833.5977 847.6613 855.9997 879.6919 900.3738 915.5919 920.5090 934.5041 958.7045 975.4096 988.4097 1001.4238 1033.8264 1037.2547 1049.2317 1053.1709 1066.6439 1073.3564 1093.2456 1106.8422 1109.4463 1123.0359 1132.2419 1141.5888 1154.8918 1168.3117 1174.8814 1188.3851 1206.0343 1215.8878 1233.0926 1241.6364 1245.6505 1252.2059 1258.7553 1283.5439 1293.1442 1306.2680 1311.6375 1333.5050 1334.2023 1334.9133 1344.7007 1344.8670 1356.5477 1362.5879 1368.2625 1370.8588 1383.6821 1401.9459 1434.2336 1437.7116 1448.6623 1455.0230 1458.1075 1460.2585 1466.1057 1467.3335 1470.6509 1480.9137 1486.3452 1487.7243 1495.9973 1508.7407 1577.7502 1616.7285 2865.8714 2880.6785 2952.5206 2959.6530 2960.6233 2962.2502 2965.6137 2975.9142 2977.3589 2978.7225 2980.9343 3004.1973 3009.0194 3015.4056 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