Gaussian 09 GINC-KIMIK2070 CBGUSER 000110913 EM64L-G09RevD.01 9-Aug-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 246.19869999999986 0 1 AuxInfo=1/0/N:20,15,12,19,10,16,18,6,13,9,8,14,4,11,17,7,5,3,2,1/CRV:1.3,4.3,6.3,7.3,12.3,14.3,15.3,16.3/rA:45ONCCCCC3CCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s3;s7s8;s4;s2;s7;s10;s11;s1s14;s16s17;s13;s19;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s15;s15;s15;s16;s18;s19;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16077.inp" -scrdir="/scratch/" chk=000110913.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 000110913 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 19 19 20 20 17 43 5 9 13 4 6 7 10 5 12 21 8 22 9 23 24 11 14 11 25 26 27 28 15 29 30 16 31 32 33 19 34 35 17 36 37 38 39 18 40 18 41 20 42 44 45 1.3614 0.9727 1.477 1.4637 1.4595 1.564 1.5511 1.5444 1.5453 1.5459 1.5383 1.0994 1.5425 1.099 1.535 1.0979 1.0981 1.4131 1.4075 1.5104 1.0993 1.0949 1.097 1.0962 1.5099 1.0957 1.0965 1.4061 1.096 1.0936 1.0936 1.4978 1.0963 1.0973 1.3968 1.0858 1.0925 1.0935 1.0965 1.3912 1.0877 1.3885 1.0864 1.3379 1.0873 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 5 5 9 4 4 4 6 6 7 3 3 3 5 5 12 2 2 2 4 4 8 3 3 3 9 9 23 3 3 11 5 5 5 11 11 25 2 2 2 6 6 27 3 3 3 15 15 29 7 7 8 4 4 4 31 31 32 2 2 2 19 19 34 7 7 17 10 10 10 37 37 38 11 11 18 1 1 14 16 16 17 13 13 20 19 19 44 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 43 9 13 13 6 7 10 7 10 10 5 12 21 12 21 21 4 8 22 8 22 22 9 23 24 23 24 24 11 14 14 11 25 26 25 26 26 6 27 28 27 28 28 15 29 30 29 30 30 8 16 16 31 32 33 32 33 33 19 34 35 34 35 35 17 36 36 37 38 39 38 39 39 18 40 40 14 18 18 17 41 41 20 42 42 44 45 45 108.9342 114.204 113.3608 111.2824 109.2824 109.0052 109.8332 107.826 108.9806 111.8619 107.9515 115.4627 109.783 110.6109 106.6976 105.9982 110.1308 116.4227 106.916 108.4043 107.8066 106.8015 113.1649 109.7568 110.5723 108.5229 108.7211 105.8189 120.2851 121.6833 117.9522 115.3264 107.5386 111.1413 106.6172 109.685 105.991 112.0705 111.1705 111.2198 110.0661 105.8451 106.1792 110.7498 111.5955 111.0063 109.696 109.2188 104.3751 122.2422 120.0493 117.699 110.262 112.6748 111.6555 107.4275 106.5479 107.9924 111.613 111.4874 109.6905 110.0112 106.9803 106.8446 121.3805 121.1434 117.469 114.0885 112.6193 108.9466 108.2458 106.5153 105.941 120.8193 120.1216 119.0586 119.9142 119.9521 120.1334 119.6301 119.4217 120.9469 123.9828 117.5329 118.4799 120.405 121.5832 118.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 43 9 9 9 13 13 13 5 5 5 13 13 13 5 5 5 9 9 9 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 6 6 10 10 4 4 4 6 6 6 7 7 7 3 3 3 12 12 12 21 21 21 3 3 3 5 5 5 21 21 21 2 2 2 4 4 4 22 22 22 3 3 3 23 23 23 24 24 24 3 3 14 14 3 3 11 11 5 5 25 25 26 26 3 3 3 29 29 29 30 30 30 7 7 8 8 2 2 34 34 35 35 7 7 36 36 11 11 40 40 1 1 14 14 13 13 42 42 1 1 2 2 2 2 2 2 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 17 17 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 14 18 4 8 22 4 8 22 6 27 28 6 27 28 19 34 35 19 34 35 5 12 21 5 12 21 5 12 21 9 23 24 9 23 24 9 23 24 11 14 11 14 11 14 15 29 30 15 29 30 15 29 30 2 8 22 2 8 22 2 8 22 31 32 33 31 32 33 31 32 33 11 25 26 11 25 26 11 25 26 2 27 28 2 27 28 2 27 28 8 16 8 16 17 36 17 36 7 16 7 16 7 16 37 38 39 37 38 39 37 38 39 18 40 18 40 20 42 20 42 20 42 1 18 1 18 17 41 17 41 16 41 16 41 44 45 44 45 179.9232 0.1315 -59.8642 64.0278 -176.7306 171.26 -64.8481 54.3935 52.4841 -71.1617 170.7447 -177.601 58.7533 -59.3403 -169.6459 66.8815 -51.2593 59.9984 -63.4742 178.385 -57.4578 66.8832 -173.4023 60.1566 -175.5024 -55.7879 -176.9621 -52.621 67.0934 52.1598 -69.2284 174.4006 -66.1935 172.4183 56.0473 172.1892 50.801 -65.57 -27.9396 155.3661 90.5914 -86.1029 -149.5973 33.7083 -59.8425 177.6383 61.6609 -179.5311 57.9497 -58.0277 61.3374 -61.1818 -177.1592 61.2347 -67.188 177.5449 -65.9708 165.6065 50.3393 179.1799 50.7572 -64.5099 -175.3311 -55.316 66.4245 -52.3883 67.6269 -170.6327 62.8996 -177.0853 -55.3448 -84.143 157.0815 41.4883 40.6326 -78.1429 166.2639 156.5535 37.7779 -77.8152 -48.6945 75.5683 -170.0986 73.3861 -162.351 -48.0179 -171.9627 -47.6998 66.6333 2.1122 -179.0324 178.9279 -2.2168 178.6851 -0.3216 1.9165 -177.0902 -8.5076 172.6115 110.778 -68.103 -134.8848 46.2342 -54.7635 69.1415 -173.6256 68.855 -167.24 -50.0071 -177.3134 -53.4083 63.8246 1.2178 -179.0473 -179.8756 -0.1408 -120.8041 59.9641 3.5012 -175.7306 119.2014 -60.0304 179.6365 -0.5722 -1.3217 178.4697 0.1727 179.7674 -179.5649 0.0298 179.2907 -0.2976 -0.5005 179.9111 -179.6428 0.476 -0.4178 179.701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 14535 NPrTT= 72885 LenC2= 13389 LenP2D= 43506. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.64D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00223 0.00511 0.00534 0.00668 0.00698 0.00758 0.00973 0.01219 0.01247 0.01495 0.01557 0.01694 0.02058 0.02077 0.02105 0.02154 0.02189 0.02190 0.02202 0.02228 0.02887 0.02965 0.03013 0.03543 0.03718 0.03988 0.04316 0.04504 0.04620 0.04797 0.04889 0.05068 0.05135 0.05259 0.05306 0.05490 0.05564 0.05620 0.05730 0.05841 0.06369 0.06635 0.06734 0.06891 0.08307 0.08478 0.08887 0.09049 0.09460 0.09693 0.10004 0.10592 0.11026 0.12824 0.13194 0.13317 0.14544 0.15461 0.15688 0.15920 0.15957 0.16000 0.16000 0.16000 0.16003 0.16005 0.16016 0.16061 0.16129 0.16222 0.16499 0.17625 0.18545 0.21465 0.21906 0.22226 0.22884 0.23021 0.23579 0.24742 0.25156 0.25311 0.26018 0.26750 0.27864 0.28067 0.28756 0.29235 0.30095 0.31622 0.32038 0.32759 0.33314 0.33778 0.33808 0.33825 0.33915 0.33961 0.34018 0.34048 0.34100 0.34138 0.34187 0.34197 0.34231 0.34306 0.34393 0.34478 0.34517 0.34612 0.34882 0.35028 0.35079 0.35225 0.35433 0.35471 0.35673 0.37082 0.37911 0.39386 0.41688 0.44123 0.45684 0.46782 0.47479 0.50974 0.53177 0.58613 RFO step: Lambda=-3.83893372D-08. 1 2 0.00060282 0.00000046 0.00000032 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 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 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 2.66650 1.86917 2.81460 2.80175 2.79744 2.97120 2.96417 2.92764 2.94670 2.93257 2.91787 2.09763 2.94103 2.09575 2.90930 2.09167 2.09252 2.69925 2.67739 2.88396 2.09833 2.09486 2.11291 2.08982 2.91707 2.09285 2.09203 2.67610 2.09158 2.08445 2.08672 2.86736 2.11608 2.09773 2.66282 2.06646 2.08725 2.08896 2.08931 2.66244 2.07376 2.67163 2.07464 2.56293 2.07903 2.07076 2.07441 1.93007 1.99511 1.99729 1.97590 1.89292 1.90197 1.94005 1.87872 1.88686 1.96112 1.89193 2.01069 1.87763 1.93463 1.85943 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2.80184 2.79752 2.97129 2.96431 2.92756 2.94669 2.93246 2.91781 2.09765 2.94104 2.09575 2.90927 2.09165 2.09250 2.69924 2.67738 2.88390 2.09832 2.09483 2.11284 2.08979 2.91712 2.09285 2.09202 2.67609 2.09158 2.08445 2.08669 2.86731 2.11607 2.09771 2.66281 2.06645 2.08725 2.08893 2.08924 2.66243 2.07377 2.67161 2.07460 2.56292 2.07902 2.07074 2.07441 1.92999 1.99501 1.99719 1.97599 1.89301 1.90192 1.94003 1.87874 1.88682 1.96112 1.89186 2.01063 1.87752 1.93476 1.85955 1.88286 1.92163 2.02095 1.84787 1.89969 1.89069 1.87827 1.97127 1.89713 1.90671 1.90491 1.90676 1.87462 2.10699 2.10433 2.06959 1.99497 1.88071 1.92013 1.90051 1.91595 1.84515 1.93121 1.95095 1.88470 1.91961 1.91315 1.86241 2.01777 1.90464 1.88266 1.90869 1.90862 1.83229 2.13397 2.08016 2.06903 1.91122 1.94377 1.96213 1.87026 1.87227 1.90059 1.95396 1.97578 1.86963 1.90082 1.89572 1.86405 2.11748 2.12032 2.04538 1.94306 1.94780 1.93080 1.88154 1.88243 1.87535 2.13142 2.07417 2.07757 2.03650 2.14429 2.10239 2.06523 2.10642 2.11152 2.18145 2.00224 2.09942 2.12366 2.12087 2.03866 3.14082 -0.00159 -1.04228 1.12153 -3.08233 2.92203 -1.19735 0.88198 0.94558 -1.20032 3.03944 -3.00874 1.12854 -0.91489 -2.73950 1.38699 -0.66310 1.21586 -0.94083 -2.99092 -1.00801 1.17065 -3.01238 1.03254 -3.07198 -0.97183 -3.08006 -0.90140 1.19875 0.95313 -1.16360 3.07900 -1.10226 3.06419 1.02360 3.05850 0.94177 -1.09882 -0.48452 2.73054 1.56510 -1.50302 -2.64262 0.57244 -1.03788 3.08573 1.10417 -3.11365 1.00996 -0.97160 1.09882 -1.06075 -3.04231 1.05485 -1.17766 3.06803 -1.16805 2.88262 0.84512 3.07096 0.83844 -1.19905 3.11731 -1.10048 1.03795 -1.00974 1.05565 -3.08910 1.02008 3.08548 -1.05927 -1.44069 2.72761 0.72402 0.73449 -1.38040 2.89919 2.77991 0.66502 -1.33858 -0.90206 1.26193 -2.97878 1.21027 -2.90893 -0.86645 -3.02789 -0.86390 1.17857 0.06598 -3.08463 3.13554 -0.01506 3.08299 -0.06188 0.01332 -3.13155 -0.18908 2.96148 1.91483 -1.21780 -2.35602 0.79454 -1.00047 1.10278 -3.09334 1.15698 -3.02296 -0.93589 -3.12871 -1.02547 1.06161 0.00711 -3.14103 3.14002 -0.00812 -2.29703 0.85785 -0.09874 3.05614 1.92523 -1.20308 3.13763 -0.00317 -0.00082 3.14157 0.00309 3.13895 -3.13194 0.00392 3.13731 0.00148 -0.00512 -3.14096 -3.10776 0.03197 0.01985 -3.12360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000008 0.004416 0.000603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.697826e-08 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 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 18 19 19 20 20 17 43 5 9 13 4 6 7 10 5 12 21 8 22 9 23 24 11 14 11 25 26 27 28 15 29 30 16 31 32 33 19 34 35 17 36 37 38 39 18 40 18 41 20 42 44 45 1.4111 0.9891 1.4894 1.4826 1.4803 1.5723 1.5686 1.5492 1.5593 1.5519 1.5441 1.11 1.5563 1.109 1.5395 1.1069 1.1073 1.4284 1.4168 1.5261 1.1104 1.1086 1.1181 1.1059 1.5436 1.1075 1.1071 1.4161 1.1068 1.103 1.1042 1.5173 1.1198 1.1101 1.4091 1.0935 1.1045 1.1054 1.1056 1.4089 1.0974 1.4138 1.0978 1.3562 1.1002 1.0958 1.0977 -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 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 17 5 5 9 4 4 4 6 6 7 3 3 3 5 5 12 2 2 2 4 4 8 3 3 3 9 9 23 3 3 11 5 5 5 11 11 25 2 2 2 6 6 27 3 3 3 15 15 29 7 7 8 4 4 4 31 31 32 2 2 2 19 19 34 7 7 17 10 10 10 37 37 38 11 11 18 1 1 14 16 16 17 13 13 20 19 19 44 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 43 9 13 13 6 7 10 7 10 10 5 12 21 12 21 21 4 8 22 8 22 22 9 23 24 23 24 24 11 14 14 11 25 26 25 26 26 6 27 28 27 28 28 15 29 30 29 30 30 8 16 16 31 32 33 32 33 33 19 34 35 34 35 35 17 36 36 37 38 39 38 39 39 18 40 40 14 18 18 17 41 41 20 42 42 44 45 45 110.5847 114.3113 114.4364 113.2106 108.4562 108.9751 111.1566 107.6425 108.1092 112.3642 108.3998 115.204 107.58 110.8462 106.5374 107.8808 110.1063 115.7885 105.8811 108.8392 108.3238 107.6194 112.945 108.6987 109.2531 109.1471 109.2402 107.4047 120.7212 120.5719 118.5765 114.302 107.7637 110.0163 108.8903 109.7714 105.7179 110.6593 111.779 107.9874 109.9827 109.6071 106.7099 115.6115 109.1282 107.8711 109.3604 109.3525 104.9798 122.2687 119.1858 118.5436 109.5025 111.3652 112.4268 107.1622 107.2709 108.8957 111.9531 113.1982 107.129 108.9077 108.6147 106.8052 121.3257 121.4844 117.1896 111.3344 111.6021 110.6277 107.8066 107.8515 107.4427 122.12 118.8438 119.0351 116.6863 122.8593 120.4544 118.3318 120.6857 120.9816 124.9912 114.7186 120.2859 121.6726 121.5183 116.809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 43 9 9 9 13 13 13 5 5 5 13 13 13 5 5 5 9 9 9 6 6 6 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 6 6 10 10 4 4 4 6 6 6 7 7 7 3 3 3 12 12 12 21 21 21 3 3 3 5 5 5 21 21 21 2 2 2 4 4 4 22 22 22 3 3 3 23 23 23 24 24 24 3 3 14 14 3 3 11 11 5 5 25 25 26 26 3 3 3 29 29 29 30 30 30 7 7 8 8 2 2 34 34 35 35 7 7 36 36 11 11 40 40 1 1 14 14 13 13 42 1 1 2 2 2 2 2 2 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 17 17 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 14 18 4 8 22 4 8 22 6 27 28 6 27 28 19 34 35 19 34 35 5 12 21 5 12 21 5 12 21 9 23 24 9 23 24 9 23 24 11 14 11 14 11 14 15 29 30 15 29 30 15 29 30 2 8 22 2 8 22 2 8 22 31 32 33 31 32 33 31 32 33 11 25 26 11 25 26 11 25 26 2 27 28 2 27 28 2 27 28 8 16 8 16 17 36 17 36 7 16 7 16 7 16 37 38 39 37 38 39 37 38 39 18 40 18 40 20 42 20 42 20 42 1 18 1 18 17 41 17 41 16 41 16 41 44 45 44 179.9571 -0.0903 -59.689 64.2825 -176.5755 167.4452 -68.5832 50.5588 54.1543 -68.7984 174.1199 -172.4026 64.6447 -52.437 -156.9093 79.5277 -37.9389 69.7076 -53.8555 -171.3221 -57.7616 67.0624 -172.6005 59.1507 -176.0253 -55.6882 -176.4814 -51.6574 68.6797 54.6173 -66.6684 176.4139 -63.1479 175.5663 58.6486 175.2453 53.9596 -62.9581 -27.7449 156.4657 89.6841 -86.1054 -151.3983 32.8122 -59.4721 176.7914 63.258 -178.4002 57.8633 -55.6702 62.9562 -60.7803 -174.3138 60.4304 -67.4787 175.7838 -66.9347 165.1562 48.4187 175.9498 48.0408 -68.6967 178.5763 -63.0847 59.4392 -57.8841 60.4548 -177.0213 58.4041 176.7431 -60.7331 -82.5337 156.2892 41.4887 42.0947 -79.0825 166.1171 159.2814 38.1043 -76.6962 -51.6796 72.3095 -170.67 69.3519 -166.659 -49.6385 -173.4835 -49.4943 67.5262 3.7745 -176.7421 179.6465 -0.8701 176.6482 -3.5407 0.7697 -179.4191 -10.844 169.6694 109.7087 -69.7779 -134.9974 45.516 -57.3464 63.1683 -177.2585 66.2685 -173.2168 -53.6436 -179.2883 -58.7736 60.7996 0.4103 -179.9665 179.9131 -0.4638 -131.5489 49.2032 -5.6047 175.1473 110.3621 -68.8859 179.77 -0.1838 -0.049 179.9972 0.1787 179.8509 -179.4437 0.2285 179.7537 0.0825 -0.2954 -179.9666 -178.0646 1.8204 1.1443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 AuxInfo=1/0/N:20,15,12,19,10,16,18,6,13,9,8,14,4,11,17,7,5,3,2,1/CRV:1.3,4.3,6.3,7.3,12.3,14.3,15.3,16.3/rA:45ONCCCCC3CCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s3;s7s8;s4;s2;s7;s10;s11;s1s14;s16s17;s13;s19;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s15;s15;s15;s16;s18;s19;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.980715 0.000000 4.965892 2.929863 0.000000 6.159528 2.478567 1.564028 0.000000 6.525416 1.477040 2.515262 1.545935 0.000000 5.538994 2.487459 1.551092 2.540529 2.916551 0.000000 3.682521 3.532881 1.544417 2.530741 2.937165 2.501557 0.000000 5.668330 2.566789 2.998720 2.504945 1.542450 3.619080 2.560430 0.000000 6.133046 1.463743 2.575950 2.958281 2.469206 1.535047 3.063216 3.116457 0.000000 5.143432 4.323620 1.545293 2.544431 3.888926 2.520513 2.559402 4.409245 3.908439 0.000000 4.159472 3.368053 2.565826 2.853149 2.579486 3.342156 1.413142 1.510424 3.264014 3.819397 0.000000 7.498467 3.017982 2.623197 1.538272 2.535833 3.157549 3.943154 3.863275 3.655679 3.025114 4.382423 0.000000 7.855867 1.459529 4.322125 3.800457 2.453873 3.787560 4.654554 3.106355 2.413219 5.764365 4.142215 4.281654 0.000000 2.387723 4.814059 2.578717 3.826520 4.341028 3.314210 1.407517 3.826353 4.067545 2.967819 2.417172 5.129427 5.891105 0.000000 5.196272 5.240801 2.514197 2.981245 4.410194 3.868849 3.026148 4.689745 5.083259 1.509944 4.077809 3.516086 6.633494 3.306864 0.000000 3.647245 4.582228 3.859193 4.233902 3.861411 4.555681 2.442156 2.496588 4.383623 4.952925 1.406113 5.769424 5.095308 2.777531 5.042238 0.000000 1.361431 5.721061 3.868057 4.938749 5.199017 4.532450 2.445324 4.307049 5.004206 4.334510 2.798098 6.350247 6.585787 1.396792 4.449087 2.402803 0.000000 2.380951 5.628701 4.370896 5.103853 5.008862 5.046311 2.826774 3.790707 5.140454 5.163519 2.432526 6.620369 6.249122 2.413734 5.199550 1.391238 1.388474 0.000000 8.749395 2.446217 5.223273 4.900355 3.773097 4.290092 5.706963 4.534281 2.892105 6.551744 5.390518 5.107451 1.497783 6.826313 7.622456 6.317050 7.568213 7.348195 0.000000 9.004338 3.515659 6.083069 5.984812 4.828496 5.014622 6.361636 5.310740 3.560923 7.431994 5.995990 6.332444 2.504678 7.322989 8.566164 6.715195 7.911631 7.642296 1.337891 0.000000 6.103108 3.401535 2.195208 1.099436 2.139010 3.495354 2.730005 2.611104 3.943230 2.840138 2.896355 2.123033 4.579588 3.921848 2.681888 4.124438 4.897470 4.980520 5.813751 6.892693 0.000000 7.495486 2.081827 3.465277 2.153309 1.098972 3.899489 3.940840 2.137021 3.381716 4.684296 3.447812 2.667998 2.627459 5.346485 5.030269 4.613648 6.154969 5.852939 3.959732 5.119360 2.467009 0.000000 6.471801 2.835435 2.182303 2.848205 3.406052 1.097867 3.460779 4.422302 2.152312 2.678449 4.332962 2.889760 4.136808 4.240341 4.102417 5.605070 5.529968 6.110402 4.411036 5.235315 3.861042 4.210166 0.000000 5.012120 3.414204 2.192879 3.503810 3.883301 1.098100 2.708701 4.313668 2.155050 2.810879 3.705859 4.179233 4.562787 3.050111 4.202700 4.699039 4.201406 4.907306 4.916989 5.408263 4.345546 4.917710 1.751686 0.000000 6.064480 3.436297 3.631892 2.862965 2.146959 4.519932 3.175071 1.099260 4.157152 4.850719 2.106987 4.131675 3.898950 4.360713 4.801517 2.797098 4.728891 4.096247 5.382922 6.218553 2.548340 2.294434 5.249503 5.248865 0.000000 6.095498 2.738765 3.872566 3.462314 2.190029 4.169917 3.341257 1.094916 3.290256 5.357539 2.143448 4.705032 2.746048 4.483007 5.745776 2.693041 4.763740 4.037550 4.145396 4.737712 3.676652 2.604092 4.996019 4.784253 1.752245 0.000000 5.505921 2.122698 2.953209 3.501929 2.837270 2.171500 2.858420 2.910179 1.097029 4.354785 2.812484 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0.91361 0.84606 0.13714 0.16663 0.08593 1.17424 0.81412 0.72226 0.65331 0.89866 0.89138 0.89509 0.14666 0.14928 0.14929 1.17431 0.81381 0.74826 0.41611 0.87772 0.88153 0.85438 0.01677 -0.08305 0.00896 1.17419 0.81423 0.72274 0.71710 0.90887 0.88997 0.92955 0.20375 0.19126 0.25581 1.17425 0.81412 0.73745 0.63144 0.86577 0.89287 0.91856 0.08367 0.17425 0.15363 1.17424 0.81396 0.74297 0.55273 0.89491 0.88444 0.88612 0.19455 0.17491 0.26778 1.17418 0.81429 0.72296 0.69081 0.90952 0.92605 0.90157 0.20201 0.24149 0.17488 1.17434 0.81397 0.75005 0.54119 0.88671 0.88693 0.86267 0.10196 0.15477 0.21203 1.17436 0.81392 0.77525 0.27576 0.79492 0.92631 0.85290 0.04698 -0.02536 0.05194 1.17426 0.81405 0.74131 0.55378 0.90713 0.88740 0.87341 0.19446 0.17510 0.15775 1.17447 0.81401 0.76291 0.44057 0.83150 0.93708 0.81791 0.12808 0.05308 0.11574 1.17443 0.81423 0.75711 0.56518 0.85978 0.92619 0.84189 0.26376 0.14310 0.24280 0.52172 0.24564 0.52372 0.25326 0.51841 0.26658 0.51705 0.27165 0.51564 0.25283 0.51921 0.25085 0.52216 0.26832 0.51978 0.24563 0.52161 0.27111 0.51956 0.25300 0.51521 0.27441 0.51452 0.23819 0.51838 0.26080 0.52173 0.29184 0.51795 0.26494 0.51793 0.21923 0.51546 0.22992 0.51853 0.25391 0.51587 0.27070 0.52142 0.23921 0.51974 0.26160 0.51968 0.24128 0.49412 0.15254 0.51823 0.26309 0.51835 0.25425 -0.0771 -1.3234 1.2224 1.8032 -121.4702 -113.7137 -119.8839 7.4189 -3.0487 -2.9036 -3.1143 4.6423 -1.5280 7.4189 -3.0487 -2.9036 -43.6831 -45.9118 7.6040 -43.6202 -48.6190 4.0329 10.8375 -2.7997 2.0600 9.6238 -4470.4000 -2154.4058 -899.4368 329.5793 -124.5258 141.8379 -13.9241 3.5552 -8.0535 -980.4104 -928.2225 -510.4217 11.1178 -5.0928 1.9169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:20,15,12,19,10,16,18,6,13,9,8,14,4,11,17,7,5,3,2,1/CRV:1.3,4.3,6.3,7.3,12.3,14.3,15.3,16.3/rA:45ONCCCCC3CCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s3;s7s8;s4;s2;s7;s10;s11;s1s14;s16s17;s13;s19;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s15;s15;s15;s16;s18;s19;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.995651 0.000000 4.973687 2.945661 0.000000 6.205527 2.493139 1.572290 0.000000 6.586432 1.489422 2.533904 1.551852 0.000000 5.531456 2.485747 1.568573 2.548342 2.931145 0.000000 3.719021 3.528172 1.549239 2.540927 2.947189 2.516660 0.000000 5.768087 2.580204 3.036120 2.527883 1.556328 3.660586 2.587851 0.000000 6.094299 1.482620 2.591033 2.982602 2.496954 1.539534 3.042923 3.139618 0.000000 5.126121 4.355983 1.559328 2.583281 3.930386 2.532283 2.582636 4.468270 3.928768 0.000000 4.242327 3.357182 2.588703 2.876105 2.589632 3.362793 1.428380 1.526127 3.239198 3.866059 0.000000 7.531060 3.047386 2.631333 1.544072 2.549080 3.158899 3.956553 3.891158 3.698338 3.056884 4.410179 0.000000 7.963749 1.480344 4.381163 3.836521 2.496802 3.823544 4.719567 3.181686 2.473774 5.828656 4.206938 4.296724 0.000000 2.400535 4.808753 2.576883 3.841757 4.359587 3.318316 1.416814 3.867277 4.033798 2.967899 2.446157 5.142722 5.961335 0.000000 5.274893 5.388690 2.625894 3.133831 4.580555 3.959273 3.179150 4.893654 5.205374 1.543645 4.276908 3.612239 6.823760 3.412881 0.000000 3.740830 4.566599 3.880792 4.274493 3.887882 4.560969 2.453259 2.529792 4.331539 4.998686 1.416132 5.814751 5.161035 2.796729 5.253012 0.000000 1.411053 5.713776 3.880979 4.975599 5.231066 4.533980 2.463501 4.358206 4.953732 4.354587 2.833153 6.386130 6.660324 1.409102 4.591213 2.423700 0.000000 2.480845 5.628587 4.410143 5.166104 5.055860 5.065108 2.862294 3.846876 5.094939 5.221553 2.472264 6.685548 6.329068 2.450255 5.408083 1.408900 1.413768 0.000000 8.987412 2.484594 5.310949 4.900453 3.798120 4.384633 5.853049 4.657062 3.071505 6.618002 5.545590 5.017402 1.517341 7.001447 7.782610 6.499992 7.770390 7.561890 0.000000 9.531419 3.641056 6.354645 6.121412 4.970620 5.286239 6.732172 5.593520 3.887148 7.678471 6.364713 6.330910 2.549887 7.753535 8.910512 7.130006 8.384153 8.113617 1.356246 0.000000 6.132190 3.423631 2.181402 1.110020 2.149657 3.498018 2.707900 2.612403 3.958344 2.866731 2.893593 2.160739 4.630646 3.907837 2.836538 4.151004 4.912650 5.026622 5.827698 7.044828 0.000000 7.591968 2.086221 3.494518 2.172631 1.109024 3.909915 3.973297 2.167253 3.408308 4.740116 3.486100 2.678910 2.629267 5.389468 5.220337 4.678515 6.219679 5.937176 3.883177 5.118073 2.517822 0.000000 6.480764 2.806903 2.190614 2.819058 3.381070 1.106864 3.477311 4.434686 2.170981 2.695614 4.344649 2.841567 4.120829 4.261360 4.159418 5.610883 5.550291 6.141092 4.409084 5.380287 3.839936 4.166903 0.000000 4.977110 3.433994 2.198188 3.513012 3.915803 1.107315 2.728018 4.378062 2.172519 2.780145 3.742650 4.174940 4.635979 3.045355 4.241515 4.712776 4.192005 4.923661 5.090058 5.795759 4.340543 4.947552 1.784523 0.000000 6.211200 3.461325 3.687635 2.903251 2.170162 4.576507 3.229759 1.110391 4.194776 4.935022 2.158543 4.171196 3.967619 4.433655 5.035864 2.883246 4.823250 4.201824 5.469046 6.449544 2.573172 2.335130 5.271357 5.326217 0.000000 6.217788 2.732475 3.914576 3.485780 2.198208 4.207344 3.379956 1.108551 3.300203 5.420316 2.168525 4.729020 2.805698 4.538437 5.959123 2.731681 4.826693 4.097495 4.286461 5.032928 3.690042 2.618206 5.003053 4.855330 1.768833 0.000000 5.425514 2.162969 2.947025 3.512100 2.864340 2.190164 2.796795 2.915936 1.118102 4.349616 2.741101 4.534030 2.806071 3.626245 5.516827 3.555657 4.276939 4.262841 3.583889 4.152802 4.302163 3.839254 3.091184 2.449133 4.024858 2.881108 0.000000 6.847538 2.105657 3.535915 3.932274 3.424850 2.176186 4.073952 4.153443 1.105884 4.697501 4.299774 4.362493 2.647421 4.921746 6.084766 5.294777 5.810130 5.988348 2.655811 3.250787 4.968127 4.184156 2.436669 2.554138 5.209003 4.150658 1.784426 0.000000 4.581625 4.947828 2.188565 3.536558 4.715990 2.732219 2.827112 5.101253 4.202372 1.107489 4.242334 4.070690 6.384133 2.712053 2.177809 5.191234 4.057585 5.145452 7.084097 8.018222 3.865015 5.630120 2.981076 2.517054 5.671916 5.964884 4.488253 4.857667 0.000000 6.169140 4.446081 2.171769 2.820212 4.204686 2.693888 3.515662 5.063314 4.118062 1.107056 4.709560 2.701243 5.915642 4.014695 2.177385 5.942306 5.417212 6.260823 6.511214 7.615388 3.280818 4.882890 2.384012 3.062069 5.543072 5.983273 4.775896 4.714787 1.756679 0.000000 8.347870 3.425690 3.571047 2.179516 2.768257 4.135097 4.718664 4.098318 4.404755 4.068334 4.910096 1.106815 4.409541 5.984605 4.378595 6.271193 7.138845 7.276395 5.160254 6.513459 2.476266 2.433530 3.848713 5.193711 4.157317 4.868200 5.204978 5.046685 5.120498 3.746847 0.000000 7.897986 2.733386 2.932010 2.200417 2.816041 2.870886 4.347788 4.300984 3.292936 3.436930 4.836808 1.103043 3.916799 5.504570 4.335142 6.249699 6.776976 7.110742 4.334385 5.618145 3.093095 3.001547 2.274939 3.889543 4.785165 4.969611 4.296083 3.709127 4.282520 2.896028 1.778270 0.000000 7.620184 4.057143 2.920907 2.214601 3.527045 3.606741 4.307135 4.715890 4.480665 2.744853 4.998217 1.104242 5.366940 5.295578 3.072540 6.367443 6.603941 7.079427 6.029010 7.322025 2.534153 3.709559 3.174676 4.467030 4.920395 5.645636 5.297855 5.123701 3.769529 2.184456 1.780479 1.795818 0.000000 7.619242 2.179741 4.742365 4.396788 2.971546 4.216718 4.724415 3.099158 2.745992 6.269165 3.994250 5.137101 1.119780 5.853302 7.236332 4.677704 6.330933 5.830869 2.158100 2.660560 5.084881 3.245741 4.739003 4.857492 3.929769 2.390286 2.615973 2.954089 6.720244 6.521033 5.300346 4.857241 6.183480 0.000000 8.598084 2.095628 4.862735 3.975281 2.562843 4.580994 5.221929 3.263721 3.399972 6.275674 4.569238 4.313186 1.110073 6.554442 7.089350 5.520129 7.238825 6.804119 2.147066 3.189683 4.603511 2.218083 4.809125 5.497906 3.767649 2.902622 3.744440 3.688765 6.969550 6.337579 4.144685 4.079762 5.417248 1.790235 0.000000 2.558752 5.355780 2.805606 4.246256 5.017367 3.425254 2.195785 4.776234 4.456871 2.646485 3.452186 5.325394 6.612472 1.093524 3.148543 3.889350 2.142321 3.419749 7.513634 8.276582 4.372943 6.048352 4.194702 2.945732 5.349721 5.498232 4.220210 5.228274 2.032894 3.637872 6.269822 5.630535 5.286743 6.611671 7.253808 0.000000 4.460861 5.660064 2.887295 3.490273 4.737025 4.320371 2.857860 4.687690 5.426770 2.200772 3.846832 4.324254 7.026623 2.851030 1.104523 4.586690 3.809600 4.595706 8.116371 9.185011 3.011594 5.432328 4.764865 4.498879 4.754511 5.730759 5.518633 6.388022 2.575501 3.105716 5.022636 5.088173 3.970830 7.281345 7.296401 2.735572 0.000000 6.132346 5.298757 2.935599 2.847106 4.321956 4.333253 3.625586 4.759109 5.420214 2.204827 4.463529 3.108629 6.681238 4.172855 1.105430 5.529121 5.305546 5.909763 7.681952 8.896181 2.329654 4.746888 4.429967 4.850611 4.722756 5.859658 5.825210 6.326116 3.106906 2.530800 3.659398 4.015160 2.517960 7.184007 6.778820 4.105597 1.785694 0.000000 5.722100 6.357679 3.570976 4.146520 5.633473 4.724906 4.154392 5.996191 6.090828 2.192653 5.326838 4.382700 7.816256 4.144030 1.105613 6.232581 5.273542 6.234385 8.687207 9.807952 3.884629 6.249312 4.784447 4.868752 6.132375 7.055757 6.439224 6.887554 2.484334 2.529253 5.147841 5.033119 3.635545 8.262457 8.104664 3.632420 1.786353 1.782430 0.000000 4.638257 4.917764 4.755923 4.889195 4.222832 5.373600 3.443408 2.701550 4.894742 5.966536 2.170045 6.398989 5.229858 3.894094 6.175640 1.097384 3.417881 2.165651 6.616545 7.166949 4.719204 4.829330 6.397931 5.613982 2.851385 2.560099 4.082594 5.807965 6.237007 6.862757 6.704758 6.835586 7.050137 4.607877 5.457471 4.986668 5.513628 6.326413 7.186260 0.000000 2.755339 6.586003 5.507857 6.227127 6.028932 6.116999 3.960128 4.713580 6.057992 6.287074 3.464750 7.756454 7.154022 3.449752 6.399277 2.183800 2.191335 1.097850 8.383212 8.831708 6.039106 6.856753 7.203678 5.920392 4.972885 4.811617 5.145678 6.898317 6.159714 7.338629 8.308194 8.187474 8.158587 6.540648 7.608101 4.325328 5.518184 6.901351 7.178415 2.501824 0.000000 9.474146 2.737856 5.371236 4.866579 4.010336 4.429078 6.178834 5.151621 3.398508 6.511886 6.053056 4.643068 2.215586 7.354554 7.685644 7.151784 8.273732 8.198386 1.100176 2.134193 5.839650 3.992355 4.181039 5.207253 5.904045 4.977618 4.168510 2.935507 7.032921 6.225263 4.748002 3.820024 5.591548 3.115694 2.604799 7.753527 8.160366 7.523142 8.518263 7.360443 9.091515 0.000000 0.989123 7.626821 5.806096 6.949938 7.195719 6.353301 4.444899 6.215817 6.764129 6.059890 4.717487 8.337762 8.479573 3.239464 6.147180 3.933272 1.987680 2.539411 9.539809 10.009893 6.825494 8.168985 7.345196 5.818779 6.598623 6.553645 5.989309 7.509148 5.558727 7.116727 9.102416 8.722694 8.479402 8.025993 9.091666 3.530747 5.266441 6.950047 6.613951 4.660336 2.392564 10.105910 0.000000 10.405177 4.527400 7.158180 6.955308 5.908030 5.975842 7.647465 6.637725 4.692227 8.385745 7.381008 6.996124 3.547093 8.630289 9.678726 8.173453 9.308062 9.110953 2.144959 1.095798 7.925468 6.021642 5.920834 6.429513 7.494201 6.117675 5.047695 3.892692 8.687951 8.216188 7.178230 6.173188 7.937690 3.753898 4.113470 9.072117 10.027126 9.672797 10.521125 8.242985 9.834586 2.486579 10.907993 0.000000 9.268950 3.997549 6.618444 6.475319 5.212973 5.615727 6.744639 5.531156 4.120311 8.025821 6.225130 6.914734 2.817246 7.688371 9.221478 6.788419 8.142287 7.740730 2.144996 1.097730 7.326412 5.431357 5.905230 6.027018 6.393060 4.803164 4.086671 3.595844 8.308440 8.104094 7.118507 6.310177 7.925705 2.463302 3.477743 8.298817 9.370718 9.259619 10.160306 6.718843 8.351857 3.119444 9.650987 1.868378 0.000000 0.5058232 0.2459341 0.2007431 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= 243 244 244 244 244 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 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= 14535 NPrTT= 72885 LenC2= 13333 LenP2D= 43137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.00D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 243 244 244 244 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -829.295489513013 -829.427919835739 -0.132430322726 -829.689076695391 -0.261156859652 -829.696904406938 -0.007827711548 -829.712464247454 -0.015559840515 -829.713276597851 -0.000812350397 -829.713313261525 -0.000036663674 -829.713321034997 -0.000007773472 -829.713144959635 0.000176075361 -829.713148804633 -0.000003844998 -829.713147370411 0.000001434222 -829.713149395106 -0.000002024695 -829.713149433074 -0.000000037968 -829.713149433813 -0.000000000739 -829.713149434005 -0.000000000192 -829.713149433939 0.000000000065 -829.713149433977 -0.000000000038 -829.713149434 17 8.264297933454e+02 -5.244364603833e+03 1.930828332273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209140 IEndB= 209140 NGot= 402653184 MDV= 402523435 LenX= 402523435 LenY= 402460494 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. -3.03465184e-02 -5.20681968e-01 4.80919247e-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 8 7 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 -0.023142964 0.008433837 -0.024781934 0.002730757 0.008857502 -0.000762601 -0.000819011 0.001393247 -0.004493742 0.009510628 -0.001497005 -0.001259460 -0.004417017 0.004905284 0.000918679 0.004281980 -0.001111302 0.003334207 0.001887444 0.001910120 -0.001098435 -0.002664799 0.002429874 0.001899745 -0.007887058 0.007677485 -0.010518787 0.001813679 -0.007903319 0.002731099 0.006570159 -0.001177156 0.003590730 -0.002477670 0.000069252 -0.003233500 0.008354697 0.005190152 0.001094725 -0.000023248 0.006164221 -0.007321023 -0.014971850 0.017853453 0.001452560 0.002660890 0.001240262 0.000013270 0.017125139 0.007077811 0.006015129 0.003011491 -0.012037094 0.013252113 0.000359031 0.003633343 0.003724759 0.005343685 -0.009187177 -0.006801200 -0.006045012 -0.002265531 0.003010206 0.005812206 0.001537085 0.003378493 0.002933444 0.006368663 0.000129739 -0.005023374 -0.002657748 -0.002994597 0.001383137 0.001351023 0.007888097 0.004526174 -0.006742798 0.000961134 -0.007217175 -0.011879506 0.000849480 0.008480076 -0.002460388 0.000422363 -0.003102698 -0.005158114 -0.005785677 0.007067156 0.002349733 -0.000748628 0.003943997 -0.000632873 0.005537104 0.004198291 -0.001835555 -0.004016163 -0.004733677 0.006382045 -0.001314351 -0.002850045 -0.014789413 0.000813864 -0.000291093 0.004630103 0.008657644 -0.002586588 0.004302538 -0.003464630 -0.001902312 -0.006916524 0.001373783 0.004257728 0.001538193 0.005876062 -0.005994156 0.006013195 -0.000607985 0.003271056 -0.003065639 0.004442058 -0.005958280 -0.006705071 0.001289079 0.001321414 0.009267252 0.000006934 -0.010548288 -0.011600334 0.001530854 0.005759422 -0.003286470 -0.005305963 -0.003947366 -0.007666653 0.000314769 0.024781934 0.006415662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -829.728104611078 -829.728121331932 -0.000016720854 -829.728121319836 0.000000012096 -829.728121401217 -0.000000081381 -829.728121410172 -0.000000008955 -829.728121412076 -0.000000001904 -829.728121412179 -0.000000000103 -829.728121412185 -0.000000000005 -829.728121412 8 8.253357932856e+02 -5.200600936233e+03 1.909628072342e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209140 IEndB= 209140 NGot= 402653184 MDV= 402523435 LenX= 402523435 LenY= 402460494 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.786567 -13.979000 -9.959967 -9.920286 -9.918864 -9.909451 -9.906208 -9.905096 -9.903469 -9.901930 -9.901720 -9.900399 -9.893732 -9.892057 -9.892006 -9.890969 -9.885562 -9.884539 -9.873909 -9.871183 -0.962895 -0.837964 -0.779873 -0.742766 -0.712998 -0.697571 -0.678671 -0.669296 -0.664980 -0.629695 -0.608970 -0.594615 -0.561421 -0.550394 -0.543845 -0.527991 -0.508250 -0.492839 -0.483081 -0.448263 -0.440929 -0.427981 -0.418223 -0.408151 -0.403111 -0.392533 -0.384698 -0.382355 -0.375296 -0.369363 -0.366697 -0.358589 -0.352881 -0.347475 -0.342498 -0.336626 -0.326937 -0.322457 -0.316235 -0.312308 -0.307185 -0.304119 -0.296831 -0.290147 -0.289099 -0.284988 -0.270927 -0.261258 -0.256062 -0.247940 -0.225568 -0.214401 -0.186346 -0.154057 -0.035008 -0.024510 -0.018297 0.036250 0.080181 0.081524 0.092315 0.094267 0.097247 0.107764 0.110686 0.115067 0.123018 0.126228 0.128548 0.130666 0.136276 0.139760 0.142627 0.145022 0.151096 0.155784 0.159020 0.160875 0.165510 0.169043 0.170545 0.176840 0.180391 0.184224 0.196336 0.200150 0.203357 0.205500 0.209386 0.214004 0.220614 0.223903 0.228610 0.237886 0.246672 0.249276 0.254915 0.256980 0.262730 0.266469 0.277854 0.292468 0.297097 0.301686 0.306260 0.314159 0.317259 0.323331 0.325991 0.336162 0.340890 0.348315 0.350360 0.354468 0.358865 0.364397 0.372829 0.378110 0.385878 0.391515 0.393711 0.401489 0.402235 0.405665 0.415332 0.422031 0.426291 0.430245 0.439431 0.452404 0.459942 0.461880 0.476264 0.484014 0.491561 0.501516 0.507346 0.517100 0.529290 0.533365 0.546984 0.552431 0.571976 0.579750 0.590832 0.593730 0.613091 0.626178 0.630955 0.643227 0.644505 0.673365 0.692409 0.709656 0.720106 0.729729 0.741784 0.757328 0.771963 0.788356 0.826051 0.832449 0.853397 0.867298 0.892381 0.909085 0.923540 0.925935 0.937953 0.951295 0.972282 0.975958 0.983946 0.993305 1.017345 1.020435 1.042296 1.052013 1.060909 1.069162 1.071965 1.097304 1.102964 1.107021 1.117536 1.126883 1.132530 1.164747 1.166262 1.173405 1.180355 1.187669 1.195024 1.207231 1.219554 1.248293 1.264455 1.278628 1.313176 1.321170 1.340148 1.354910 1.390557 1.393081 1.476461 1.476582 1.517569 1.580994 1.653948 1.740817 22.338650 22.423494 22.523075 22.570563 22.587178 22.596444 22.619009 22.634298 22.655269 22.676481 22.688843 22.693324 22.706255 22.723589 22.729846 22.750616 22.781531 22.821201 31.575313 41.527146 29.117025 22.048506 15.956460 15.958232 15.957714 15.958752 15.953727 15.957581 15.954360 15.954017 15.956462 15.954406 15.957211 15.952666 15.955689 15.956941 15.957272 15.956113 15.957076 15.956118 2.580677 1.641411 1.498814 1.438479 1.432018 1.543959 1.539284 1.583196 1.422235 1.596135 1.457935 1.525317 1.341895 1.490714 1.514582 1.512233 1.348805 1.272287 1.532423 1.190321 1.178460 1.308457 1.118793 1.192527 1.072427 1.232009 1.120710 1.198674 1.164556 1.159373 1.183055 1.217775 1.164916 1.190005 1.278479 1.233511 1.508807 1.299325 1.289410 1.261101 1.428604 1.263752 1.227996 1.501680 1.337442 1.242024 1.501839 1.447993 1.382783 1.427784 1.127051 1.217092 1.624506 1.725931 1.379018 1.330303 1.631060 1.470533 1.163081 1.127010 1.472487 1.396398 1.094493 1.108088 1.159346 1.260580 1.266592 1.270269 1.244870 1.292307 1.241313 1.339872 1.278976 1.214049 1.147924 1.238959 1.591400 1.140179 1.198570 1.172860 1.355778 1.318525 1.235832 1.187805 1.442295 1.375934 1.206859 1.274340 1.320282 1.207486 1.334440 1.393019 1.227922 1.550673 1.346528 1.387778 1.349925 1.569346 1.483175 1.374816 1.419050 1.721238 1.350208 1.454025 1.486864 1.571490 1.502909 1.750465 1.504208 1.643825 1.563715 1.923749 1.806663 1.580124 1.862651 1.688358 1.992805 2.026377 1.934013 1.954318 1.982422 1.734534 1.955272 1.860699 2.150146 2.244980 2.136666 2.010998 2.019255 2.391548 2.006526 2.012923 2.171605 2.133900 2.060911 1.841275 2.153533 2.300375 1.901298 1.990488 2.127814 2.168389 2.212072 2.109463 2.143964 2.493060 2.343743 2.372635 2.295111 2.734700 2.055978 2.220107 2.182386 2.578648 2.317162 2.392757 2.176336 2.274055 2.229283 2.519794 2.439112 2.491214 2.387267 2.841511 2.959692 2.823600 2.964514 2.725216 3.010847 2.776160 2.905084 2.867338 2.655585 2.843901 2.897617 2.914200 2.830023 2.772420 2.833101 2.857742 2.765688 2.802559 2.874843 2.734044 2.865731 2.705199 2.759423 2.681064 2.738593 2.696492 2.658983 2.731247 2.646800 2.724164 2.744478 2.677617 2.874345 2.986741 2.803913 3.072539 2.921801 2.882665 2.939354 2.850202 2.990182 3.067835 3.220955 3.162992 4.079123 5.014144 57.408683 57.396559 57.412579 57.402841 57.408457 57.403298 57.409694 57.408386 57.406684 57.386204 57.384142 57.393498 57.385177 57.401430 57.401368 57.395711 57.401551 57.390726 80.072539 105.845396 8.253357932856D+02 PT6396.200S Wed Aug 9 18:48:28 2017 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 O N 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 -0.417502 -0.054314 0.282340 -0.136948 -0.170451 -0.531663 0.319525 -0.624395 -0.410900 -0.494287 0.291205 -0.807471 -0.446018 -0.586603 -0.757748 -0.384618 0.313028 -0.478640 -0.075337 -0.588465 0.232636 0.223018 0.215011 0.211297 0.231532 0.229936 0.209523 0.234593 0.207284 0.227431 0.210386 0.247296 0.220821 0.186433 0.217115 0.262840 0.254620 0.227564 0.213433 0.239366 0.218658 0.239043 0.353334 0.218687 0.227402 0.00000 -9.90945 -9.90621 -9.90510 -9.90347 -9.90193 -9.90172 -9.90040 -9.89373 -9.89206 -9.89201 -9.89097 -9.88556 -9.88454 -9.87391 -9.87118 -0.96290 -0.83796 -0.77987 -0.74277 -0.71300 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13231 0.85944 0.94829 0.89992 1.06730 1.15626 1.22922 0.31396 0.36441 0.46902 1.15935 0.83091 0.82312 0.76207 0.97709 1.12683 0.92038 0.13601 0.29825 0.04958 1.17437 0.81382 0.71632 0.59137 0.85723 0.85476 0.85838 0.00770 -0.03806 -0.08433 1.17432 0.81397 0.71608 0.63336 0.87696 0.85664 0.88285 0.04650 0.00146 0.11774 1.17437 0.81397 0.72297 0.63257 0.87083 0.87252 0.83882 0.11482 0.03440 0.08828 1.17429 0.81405 0.72088 0.66492 0.88834 0.89302 0.87695 0.13261 0.15034 0.17744 1.17440 0.81368 0.74834 0.47561 0.87581 0.86224 0.83760 -0.02791 -0.02002 -0.05789 1.17424 0.81408 0.71771 0.68385 0.87400 0.90892 0.89842 0.13365 0.20264 0.20281 1.17430 0.81416 0.72745 0.65699 0.89704 0.90378 0.83728 0.12855 0.16362 0.10082 1.17429 0.81414 0.72042 0.67020 0.89240 0.87922 0.88543 0.13400 0.13272 0.15715 1.17435 0.81384 0.74741 0.43792 0.87224 0.87606 0.84628 0.00998 -0.08699 0.01840 1.17422 0.81426 0.72101 0.72744 0.90360 0.88731 0.92241 0.20946 0.19476 0.24668 1.17432 0.81417 0.73556 0.64962 0.84387 0.88634 0.91315 0.07863 0.17141 0.15548 1.17428 0.81396 0.74374 0.56684 0.89217 0.88208 0.87396 0.18159 0.17263 0.25658 1.17423 0.81434 0.72136 0.70390 0.90079 0.91318 0.89533 0.20371 0.22355 0.18489 1.17437 0.81400 0.74973 0.55624 0.88066 0.88539 0.85182 0.09766 0.15060 0.21314 1.17446 0.81394 0.77225 0.33767 0.77478 0.91971 0.83428 0.04606 -0.00017 0.06445 1.17431 0.81411 0.74093 0.56031 0.89792 0.88285 0.85780 0.17322 0.16963 0.15844 1.17452 0.81407 0.76454 0.44699 0.82483 0.93897 0.79705 0.09981 0.05328 0.13777 1.17446 0.81429 0.75497 0.58635 0.86376 0.92526 0.81933 0.24383 0.14786 0.25486 0.51711 0.26365 0.51947 0.27006 0.51416 0.27553 0.51314 0.28337 0.51102 0.26106 0.51362 0.25823 0.51306 0.27876 0.51553 0.25849 0.51716 0.28445 0.51552 0.27163 0.51122 0.28189 0.50986 0.24699 0.51361 0.26615 0.51156 0.30631 0.51233 0.27821 0.51392 0.22730 0.51075 0.24619 0.51304 0.26509 0.51102 0.27805 0.51700 0.25092 0.51374 0.26771 0.51337 0.25270 0.48597 0.16198 0.51287 0.27153 0.51253 0.26983 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 O N 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 -0.440123 -0.083587 0.248445 -0.119870 -0.163538 -0.492841 0.318145 -0.610338 -0.403983 -0.459971 0.290516 -0.801145 -0.422552 -0.557830 -0.735282 -0.373619 0.262563 -0.429514 -0.051834 -0.584966 0.219236 0.210467 0.210306 0.203489 0.227920 0.228148 0.208181 0.225987 0.198392 0.212854 0.206890 0.243150 0.220246 0.182128 0.209457 0.258780 0.243061 0.221864 0.210931 0.232078 0.218548 0.233928 0.352045 0.215606 0.217633 0.00000 -2.97038571e-02 -5.34616681e-01 4.89993488e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0755 -1.3589 1.2454 1.8448 -121.1610 -113.5199 -120.9379 7.4695 -2.1047 -2.8059 -2.6214 5.0197 -2.3983 7.4695 -2.1047 -2.8059 -50.6364 -45.2267 6.9889 -39.4413 -55.2536 -0.5651 10.4224 -3.0359 1.3611 7.4510 -4725.5064 -2156.8515 -904.9299 367.5496 -107.3784 143.9330 1.8880 27.3455 11.3703 -998.9945 -986.8144 -513.7217 26.8340 5.0772 15.8187 0 -829.7281214 5.85E-9 1.944E-5 -1.9489485,3.7320082,-1.7830597,5.5533934,-1.5647959,-2.0861066 C01 [X(C18H25N1O1)] -0.0297039 -0.5346167 0.4899935 @ -0.000056977 -0.000012323 -0.000026425 0.000026269 0.000046529 -0.000014563 -0.000045195 -0.000020260 0.000003981 0.000055075 0.000007107 0.000029845 -0.000064420 0.000016956 0.000026677 0.000028720 -0.000029644 -0.000040943 0.000014156 0.000003555 -0.000000258 -0.000006610 -0.000010174 -0.000008014 -0.000029595 -0.000027407 -0.000037654 0.000006193 -0.000007168 -0.000028846 0.000010788 -0.000004618 0.000027689 -0.000022653 -0.000002038 -0.000011680 0.000033574 -0.000031206 0.000011587 -0.000010395 0.000009501 -0.000006165 -0.000020889 0.000027452 0.000007529 0.000001798 0.000008643 0.000001320 0.000080442 -0.000003704 0.000064336 -0.000019639 -0.000008492 0.000007332 -0.000009000 0.000018606 -0.000003219 0.000008223 0.000007480 0.000006933 -0.000007090 0.000012203 -0.000013559 0.000004249 -0.000000133 -0.000006427 -0.000002679 -0.000011614 0.000000130 -0.000010263 0.000002662 0.000013338 0.000007342 0.000016705 -0.000002715 0.000004707 0.000020901 0.000006162 0.000017903 0.000017825 0.000000164 -0.000007658 -0.000011028 0.000013436 -0.000006277 -0.000010420 -0.000001885 -0.000004667 -0.000014203 -0.000006920 0.000002541 0.000008105 -0.000018692 -0.000002052 0.000005763 -0.000008121 -0.000001263 -0.000007498 -0.000011548 0.000008732 0.000021176 0.000012095 -0.000006938 0.000005339 -0.000009812 -0.000000482 -0.000008336 0.000003638 0.000006517 -0.000001999 -0.000004016 -0.000007161 -0.000006248 -0.000018609 0.000003891 -0.000022079 -0.000009542 0.000008503 0.000009583 0.000014911 0.000011705 0.000008319 0.000011914 -0.000004068 -0.000008319 -0.000003233 0.000006647 -0.000009179 0.000018287 -0.000006081 -0.000009421 0.000004063 0.000004076 0.000003101 0.000007477 246.19869999999986 AuxInfo=1/0/N:20,15,12,19,10,16,18,6,13,9,8,14,4,11,17,7,5,3,2,1/CRV:1.3,4.3,6.3,7.3,12.3,14.3,15.3,16.3/rA:45ONCCCCC3CCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s3;s7s8;s4;s2;s7;s10;s11;s1s14;s16s17;s13;s19;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s15;s15;s15;s16;s18;s19;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000110913 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:20,15,12,19,10,16,18,6,13,9,8,14,4,11,17,7,5,3,2,1/CRV:1.3,4.3,6.3,7.3,12.3,14.3,15.3,16.3/rA:45ONCCCCC3CCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s3;s7s8;s4;s2;s7;s10;s11;s1s14;s16s17;s13;s19;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s15;s15;s15;s16;s18;s19;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16836.inp" -scrdir="/scratch/" chk=000110913-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 000110913 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 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000315 0.000061 0.036978 0.006962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.607191e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1635.9089728097 250 580 250 74 74 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 0 246.19869999999986 AuxInfo=1/0/N:20,15,12,19,10,16,18,6,13,9,8,14,4,11,17,7,5,3,2,1/CRV:1.3,4.3,6.3,7.3,12.3,14.3,15.3,16.3/rA:45ONCCCCC3CCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s3;s7s8;s4;s2;s7;s10;s11;s1s14;s16s17;s13;s19;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s15;s15;s15;s16;s18;s19;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.995651 0.000000 4.973687 2.945661 0.000000 6.205527 2.493139 1.572290 0.000000 6.586432 1.489422 2.533903 1.551851 0.000000 5.531456 2.485747 1.568573 2.548341 2.931144 0.000000 3.719021 3.528173 1.549239 2.540926 2.947189 2.516660 0.000000 5.768088 2.580205 3.036121 2.527883 1.556328 3.660586 2.587852 0.000000 6.094299 1.482620 2.591033 2.982602 2.496955 1.539534 3.042922 3.139618 0.000000 5.126121 4.355983 1.559328 2.583281 3.930385 2.532283 2.582636 4.468270 3.928768 0.000000 4.242327 3.357183 2.588703 2.876105 2.589632 3.362793 1.428381 1.526127 3.239198 3.866059 0.000000 7.531060 3.047386 2.631333 1.544072 2.549079 3.158899 3.956552 3.891158 3.698339 3.056884 4.410179 0.000000 7.963749 1.480343 4.381163 3.836521 2.496802 3.823543 4.719567 3.181686 2.473774 5.828656 4.206938 4.296724 0.000000 2.400535 4.808754 2.576882 3.841756 4.359587 3.318316 1.416814 3.867277 4.033797 2.967898 2.446157 5.142722 5.961335 0.000000 5.274892 5.388689 2.625894 3.133831 4.580554 3.959272 3.179149 4.893654 5.205373 1.543645 4.276907 3.612239 6.823760 3.412881 0.000000 3.740830 4.566599 3.880793 4.274493 3.887883 4.560970 2.453260 2.529793 4.331539 4.998686 1.416132 5.814751 5.161035 2.796729 5.253011 0.000000 1.411053 5.713776 3.880979 4.975598 5.231066 4.533981 2.463501 4.358206 4.953732 4.354587 2.833153 6.386130 6.660324 1.409102 4.591213 2.423700 0.000000 2.480846 5.628587 4.410143 5.166104 5.055860 5.065107 2.862294 3.846875 5.094938 5.221553 2.472264 6.685547 6.329067 2.450256 5.408082 1.408900 1.413768 0.000000 8.987412 2.484593 5.310949 4.900453 3.798120 4.384633 5.853049 4.657063 3.071505 6.618002 5.545590 5.017402 1.517341 7.001447 7.782610 6.499993 7.770391 7.561890 0.000000 9.531418 3.641056 6.354645 6.121412 4.970620 5.286239 6.732172 5.593519 3.887148 7.678471 6.364713 6.330910 2.549886 7.753535 8.910512 7.130006 8.384153 8.113617 1.356246 0.000000 6.132190 3.423631 2.181402 1.110020 2.149656 3.498017 2.707900 2.612403 3.958343 2.866731 2.893593 2.160738 4.630646 3.907838 2.836537 4.151005 4.912651 5.026622 5.827698 7.044827 0.000000 7.591968 2.086221 3.494519 2.172631 1.109024 3.909915 3.973298 2.167253 3.408308 4.740116 3.486100 2.678910 2.629267 5.389468 5.220337 4.678516 6.219679 5.937176 3.883177 5.118072 2.517822 0.000000 6.480763 2.806903 2.190614 2.819058 3.381070 1.106864 3.477311 4.434687 2.170981 2.695614 4.344649 2.841567 4.120829 4.261360 4.159418 5.610884 5.550291 6.141092 4.409084 5.380287 3.839936 4.166904 0.000000 4.977110 3.433995 2.198188 3.513012 3.915804 1.107315 2.728018 4.378063 2.172519 2.780146 3.742651 4.174940 4.635978 3.045355 4.241516 4.712777 4.192005 4.923661 5.090058 5.795759 4.340543 4.947552 1.784523 0.000000 6.211200 3.461325 3.687635 2.903250 2.170161 4.576506 3.229759 1.110390 4.194776 4.935022 2.158543 4.171195 3.967618 4.433655 5.035864 2.883246 4.823250 4.201824 5.469046 6.449543 2.573172 2.335130 5.271356 5.326217 0.000000 6.217788 2.732475 3.914576 3.485780 2.198208 4.207343 3.379956 1.108550 3.300202 5.420315 2.168525 4.729020 2.805698 4.538437 5.959122 2.731681 4.826693 4.097495 4.286461 5.032927 3.690042 2.618207 5.003053 4.855331 1.768833 0.000000 5.425514 2.162969 2.947024 3.512099 2.864340 2.190164 2.796794 2.915936 1.118102 4.349615 2.741101 4.534030 2.806070 3.626245 5.516826 3.555658 4.276939 4.262840 3.583889 4.152802 4.302163 3.839254 3.091184 2.449133 4.024857 2.881108 0.000000 6.847538 2.105657 3.535915 3.932273 3.424850 2.176186 4.073952 4.153443 1.105885 4.697501 4.299775 4.362493 2.647421 4.921746 6.084766 5.294778 5.810130 5.988348 2.655811 3.250787 4.968127 4.184157 2.436669 2.554138 5.209003 4.150658 1.784427 0.000000 4.581624 4.947828 2.188565 3.536558 4.715990 2.732220 2.827112 5.101253 4.202372 1.107489 4.242334 4.070690 6.384133 2.712052 2.177808 5.191234 4.057585 5.145452 7.084097 8.018222 3.865015 5.630121 2.981076 2.517055 5.671915 5.964884 4.488253 4.857668 0.000000 6.169139 4.446080 2.171769 2.820212 4.204686 2.693888 3.515661 5.063314 4.118062 1.107056 4.709560 2.701242 5.915642 4.014694 2.177385 5.942306 5.417212 6.260823 6.511214 7.615388 3.280818 4.882890 2.384012 3.062070 5.543071 5.983273 4.775896 4.714788 1.756679 0.000000 8.347870 3.425690 3.571047 2.179516 2.768256 4.135096 4.718664 4.098318 4.404755 4.068333 4.910096 1.106814 4.409542 5.984605 4.378594 6.271193 7.138845 7.276395 5.160254 6.513459 2.476266 2.433531 3.848714 5.193712 4.157317 4.868200 5.204977 5.046685 5.120498 3.746846 0.000000 7.897986 2.733386 2.932010 2.200417 2.816041 2.870885 4.347788 4.300985 3.292936 3.436930 4.836808 1.103044 3.916799 5.504570 4.335142 6.249700 6.776976 7.110742 4.334384 5.618145 3.093095 3.001547 2.274939 3.889544 4.785165 4.969611 4.296083 3.709127 4.282520 2.896029 1.778270 0.000000 7.620184 4.057143 2.920908 2.214601 3.527045 3.606741 4.307135 4.715891 4.480665 2.744853 4.998217 1.104243 5.366940 5.295578 3.072540 6.367444 6.603941 7.079427 6.029010 7.322025 2.534153 3.709560 3.174676 4.467031 4.920395 5.645637 5.297855 5.123701 3.769529 2.184456 1.780478 1.795819 0.000000 7.619243 2.179741 4.742365 4.396788 2.971546 4.216717 4.724416 3.099158 2.745992 6.269165 3.994251 5.137101 1.119780 5.853302 7.236332 4.677705 6.330934 5.830869 2.158100 2.660560 5.084881 3.245741 4.739003 4.857492 3.929768 2.390287 2.615973 2.954089 6.720244 6.521033 5.300347 4.857241 6.183481 0.000000 8.598084 2.095627 4.862735 3.975280 2.562843 4.580994 5.221928 3.263720 3.399972 6.275673 4.569238 4.313185 1.110074 6.554442 7.089349 5.520129 7.238825 6.804118 2.147066 3.189683 4.603510 2.218082 4.809125 5.497906 3.767648 2.902622 3.744439 3.688765 6.969550 6.337579 4.144685 4.079762 5.417248 1.790235 0.000000 2.558752 5.355780 2.805607 4.246256 5.017367 3.425255 2.195785 4.776235 4.456871 2.646485 3.452186 5.325394 6.612472 1.093524 3.148543 3.889350 2.142321 3.419749 7.513634 8.276583 4.372943 6.048352 4.194702 2.945732 5.349721 5.498232 4.220210 5.228275 2.032894 3.637872 6.269822 5.630536 5.286744 6.611672 7.253808 0.000000 4.460861 5.660064 2.887295 3.490273 4.737025 4.320371 2.857860 4.687691 5.426770 2.200772 3.846832 4.324253 7.026623 2.851030 1.104522 4.586690 3.809600 4.595706 8.116371 9.185011 3.011593 5.432328 4.764865 4.498880 4.754511 5.730759 5.518633 6.388023 2.575501 3.105715 5.022636 5.088174 3.970829 7.281345 7.296400 2.735572 0.000000 6.132345 5.298758 2.935600 2.847107 4.321956 4.333254 3.625586 4.759109 5.420214 2.204827 4.463528 3.108629 6.681238 4.172854 1.105430 5.529121 5.305546 5.909763 7.681952 8.896181 2.329654 4.746889 4.429968 4.850612 4.722756 5.859658 5.825210 6.326117 3.106906 2.530800 3.659398 4.015162 2.517961 7.184007 6.778820 4.105597 1.785693 0.000000 5.722100 6.357679 3.570976 4.146520 5.633473 4.724907 4.154392 5.996192 6.090828 2.192653 5.326838 4.382700 7.816256 4.144030 1.105614 6.232581 5.273542 6.234384 8.687207 9.807952 3.884630 6.249313 4.784447 4.868753 6.132375 7.055758 6.439224 6.887554 2.484334 2.529253 5.147841 5.033119 3.635546 8.262458 8.104664 3.632419 1.786352 1.782430 0.000000 4.638257 4.917764 4.755923 4.889195 4.222832 5.373600 3.443408 2.701549 4.894741 5.966536 2.170045 6.398988 5.229857 3.894094 6.175640 1.097384 3.417882 2.165650 6.616545 7.166949 4.719204 4.829330 6.397931 5.613982 2.851386 2.560099 4.082593 5.807965 6.237006 6.862756 6.704758 6.835586 7.050137 4.607877 5.457470 4.986668 5.513629 6.326413 7.186260 0.000000 2.755340 6.586003 5.507857 6.227128 6.028932 6.117000 3.960128 4.713580 6.057992 6.287074 3.464750 7.756454 7.154022 3.449753 6.399276 2.183800 2.191335 1.097850 8.383212 8.831708 6.039106 6.856753 7.203678 5.920393 4.972885 4.811617 5.145679 6.898317 6.159714 7.338629 8.308194 8.187474 8.158587 6.540648 7.608101 4.325328 5.518184 6.901351 7.178415 2.501824 0.000000 9.474146 2.737856 5.371236 4.866579 4.010336 4.429078 6.178834 5.151621 3.398508 6.511886 6.053056 4.643068 2.215586 7.354553 7.685644 7.151784 8.273732 8.198385 1.100175 2.134193 5.839650 3.992355 4.181040 5.207253 5.904044 4.977618 4.168510 2.935507 7.032921 6.225263 4.748002 3.820023 5.591549 3.115694 2.604799 7.753528 8.160366 7.523142 8.518263 7.360442 9.091515 0.000000 0.989123 7.626821 5.806096 6.949937 7.195719 6.353301 4.444898 6.215817 6.764128 6.059890 4.717486 8.337761 8.479572 3.239464 6.147180 3.933272 1.987679 2.539411 9.539809 10.009892 6.825494 8.168985 7.345196 5.818779 6.598623 6.553644 5.989308 7.509148 5.558726 7.116726 9.102415 8.722694 8.479402 8.025993 9.091665 3.530746 5.266441 6.950047 6.613951 4.660336 2.392564 10.105909 0.000000 10.405177 4.527399 7.158179 6.955307 5.908030 5.975841 7.647465 6.637724 4.692227 8.385745 7.381009 6.996123 3.547092 8.630288 9.678725 8.173453 9.308062 9.110953 2.144959 1.095798 7.925467 6.021642 5.920834 6.429512 7.494200 6.117675 5.047695 3.892692 8.687951 8.216187 7.178230 6.173187 7.937690 3.753897 4.113470 9.072117 10.027126 9.672798 10.521125 8.242984 9.834586 2.486578 10.907993 0.000000 9.268950 3.997549 6.618443 6.475318 5.212973 5.615727 6.744639 5.531156 4.120311 8.025820 6.225130 6.914734 2.817245 7.688370 9.221477 6.788419 8.142287 7.740730 2.144996 1.097730 7.326412 5.431356 5.905229 6.027017 6.393059 4.803164 4.086671 3.595844 8.308440 8.104093 7.118507 6.310176 7.925705 2.463301 3.477743 8.298817 9.370717 9.259619 10.160306 6.718842 8.351857 3.119444 9.650986 1.868378 0.000000 C18H25NO 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 0 246.19869999999986 AuxInfo=1/0/N:20,15,12,19,10,16,18,6,13,9,8,14,4,11,17,7,5,3,2,1/CRV:1.3,4.3,6.3,7.3,12.3,14.3,15.3,16.3/rA:45ONCCCCC3CCCC3CCC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s2s4;s3;s3;s5;s2s6;s3;s7s8;s4;s2;s7;s10;s11;s1s14;s16s17;s13;s19;s4;s5;s6;s6;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s14;s15;s15;s15;s16;s18;s19;s1;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5058233 0.2459341 0.2007431 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= 14535 NPrTT= 72885 LenC2= 13333 LenP2D= 43137. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.00D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 244 244 244 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -829.338202852370 -829.457695857824 -0.119493005455 -829.703246130005 -0.245550272180 -829.710918000290 -0.007671870285 -829.727018314322 -0.016100314032 -829.727898658485 -0.000880344163 -829.727933765268 -0.000035106783 -829.727943099254 -0.000009333986 -829.728102510140 -0.000159410886 -829.728105835668 -0.000003325528 -829.728104252287 0.000001583381 -829.728106865382 -0.000002613095 -829.728106911945 -0.000000046563 -829.728106912825 -0.000000000879 -829.728106912977 -0.000000000152 -829.728106913013 -0.000000000036 -829.728106913043 -0.000000000030 -829.728106913 17 8.253358817448e+02 -5.200601146293e+03 1.909628184826e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209560 IEndB= 209560 NGot= 402653184 MDV= 402523015 LenX= 402523015 LenY= 402460074 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= 402652480 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= 1.30D-14 1.00D-09 XBig12= 2.93D+02 8.46D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 6.70D+01 2.32D+00. 135 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 2.20D-01 4.19D-02. 135 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 4.91D-05 7.44D-04. 67 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 6.86D-09 5.23D-06. 4 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 8.69D-13 1.67D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 1.44D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 613 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.276 7.693 201.287 6.410 -6.158 162.167 362.832 22.004 352.262 34.402 -21.364 309.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7524.100S Wed Aug 9 19:20:01 2017 -18.78656 -13.97899 -9.95997 -9.92029 -9.91887 -9.90944 -9.90620 -9.90509 -9.90347 -9.90193 -9.90172 -9.90040 -9.89374 -9.89206 -9.89200 -9.89097 -9.88556 -9.88454 -9.87391 -9.87119 -0.96289 -0.83796 -0.77987 -0.74277 -0.71300 -0.69757 -0.67867 -0.66930 -0.66498 -0.62969 -0.60897 -0.59461 -0.56142 -0.55039 -0.54384 -0.52799 -0.50825 -0.49284 -0.48308 -0.44826 -0.44093 -0.42798 -0.41822 -0.40815 -0.40311 -0.39253 -0.38470 -0.38236 -0.37530 -0.36936 -0.36670 -0.35859 -0.35288 -0.34748 -0.34250 -0.33663 -0.32694 -0.32246 -0.31623 -0.31231 -0.30718 -0.30412 -0.29683 -0.29015 -0.28910 -0.28499 -0.27093 -0.26126 -0.25606 -0.24794 -0.22557 -0.21440 -0.18634 -0.15405 -0.03500 -0.02451 -0.01830 0.03625 0.08018 0.08152 0.09231 0.09427 0.09725 0.10776 0.11068 0.11507 0.12302 0.12623 0.12855 0.13066 0.13627 0.13976 0.14263 0.14502 0.15109 0.15578 0.15902 0.16087 0.16551 0.16904 0.17054 0.17684 0.18039 0.18423 0.19633 0.20015 0.20335 0.20550 0.20939 0.21401 0.22061 0.22390 0.22860 0.23789 0.24667 0.24928 0.25492 0.25698 0.26272 0.26646 0.27785 0.29246 0.29709 0.30166 0.30626 0.31416 0.31726 0.32333 0.32599 0.33616 0.34089 0.34831 0.35035 0.35447 0.35887 0.36440 0.37282 0.37811 0.38587 0.39153 0.39371 0.40147 0.40222 0.40567 0.41533 0.42203 0.42629 0.43023 0.43942 0.45240 0.45993 0.46187 0.47625 0.48401 0.49154 0.50152 0.50734 0.51710 0.52929 0.53335 0.54699 0.55242 0.57199 0.57975 0.59082 0.59373 0.61309 0.62619 0.63096 0.64323 0.64453 0.67336 0.69242 0.70966 0.72010 0.72972 0.74179 0.75734 0.77196 0.78836 0.82607 0.83244 0.85340 0.86730 0.89238 0.90908 0.92355 0.92595 0.93795 0.95131 0.97228 0.97596 0.98395 0.99332 1.01735 1.02043 1.04229 1.05201 1.06091 1.06916 1.07196 1.09731 1.10296 1.10702 1.11755 1.12688 1.13252 1.16474 1.16626 1.17341 1.18035 1.18767 1.19503 1.20723 1.21955 1.24829 1.26446 1.27864 1.31318 1.32118 1.34014 1.35491 1.39055 1.39308 1.47646 1.47658 1.51757 1.58098 1.65394 1.74082 22.33865 22.42350 22.52308 22.57056 22.58718 22.59644 22.61901 22.63430 22.65527 22.67648 22.68884 22.69332 22.70626 22.72359 22.72985 22.75061 22.78153 22.82120 31.57532 41.52715 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 O N 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 -0.440107 -0.083522 0.248728 -0.120172 -0.163562 -0.493068 0.318099 -0.610326 -0.403803 -0.459783 0.290461 -0.801005 -0.422671 -0.557817 -0.735430 -0.373665 0.262507 -0.429457 -0.051814 -0.584949 0.219282 0.210473 0.210335 0.203508 0.227929 0.228156 0.208133 0.225983 0.198355 0.212807 0.206886 0.243145 0.220228 0.182138 0.209484 0.258782 0.243099 0.221870 0.210948 0.232087 0.218544 0.233907 0.352046 0.215602 0.217628 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O N C C C C C C C C C C C C C C C C C C -0.088061 -0.083522 0.248728 0.099109 0.046912 -0.079225 0.318099 -0.154241 0.030313 -0.048622 0.290461 -0.130746 -0.031049 -0.299035 -0.059513 -0.141577 0.262507 -0.210913 0.182092 -0.151719 0.00000 -1.34511171e-02 -5.45838072e-01 4.77914176e-01 2.31276196e+02 7.69314379e+00 2.01287026e+02 6.40967880e+00 -6.15848222e+00 1.62167146e+02 -6.8081 -5.9590 -0.0007 -0.0005 0.0002 15.2631 35.0164 59.1456 73.2885 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 34.9825 59.1366 73.2615 86.3881 91.3749 117.4072 140.6997 149.3606 173.3642 202.6184 217.0962 235.1066 243.8405 259.6399 268.5821 300.6623 330.2907 338.2104 341.6033 352.8324 371.4809 388.4601 418.0504 426.1793 444.3346 464.5566 480.5323 509.8795 514.5833 556.6904 598.9073 620.0231 646.6646 677.6284 694.3556 721.3399 733.7969 757.0862 780.1235 791.9467 818.4436 857.8407 879.2687 889.4298 910.1190 918.5799 933.1963 939.3334 947.2559 956.3452 967.8139 981.2074 1012.7930 1019.3781 1031.4101 1043.9053 1062.7766 1065.7016 1081.1170 1095.3117 1111.1901 1125.8339 1131.5550 1138.7003 1149.7812 1153.1943 1174.7574 1187.0053 1205.2374 1214.9680 1222.5013 1235.6912 1240.5827 1260.2155 1269.9459 1273.7437 1279.2011 1290.1046 1311.7320 1322.7662 1334.1970 1335.8148 1340.2251 1354.9961 1365.9134 1380.1356 1381.3108 1387.9274 1391.9439 1425.3513 1436.9193 1449.6606 1454.2198 1457.2831 1467.8670 1480.8478 1481.3447 1488.9932 1490.6912 1492.8987 1500.2830 1586.4524 1628.3562 1656.1731 2850.1050 2871.8975 2951.4895 2971.2984 2979.1296 2980.3038 2981.5520 2982.8110 2985.1648 2989.4570 3003.2973 3023.2620 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