Gaussian 09 GINC-KIMIK2108 CBGUSER 000161684 EM64L-G09RevD.01 5-Sep-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 260.20209999999986 0 1 AuxInfo=1/0/N:9,10,21,19,20,17,18,11,7,12,13,15,6,16,8,4,5,14,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,18.3,20.1/rA:45OO1CCCCCC3CCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s5;s3;s3;s7s8;s8;s1s12;s1s2;s14;s15;s16;s16;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10749.inp" -scrdir="/scratch/" chk=000161684.chk nprocshared=8 mem=21GB #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 000161684 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 13 14 14 4 5 9 10 6 7 22 6 8 23 24 25 11 26 27 11 12 28 29 30 31 32 33 34 13 35 36 37 38 15 16 39 40 17 18 19 41 20 42 21 43 21 44 45 1.4216 1.3708 1.2236 1.563 1.5672 1.5155 1.5218 1.563 1.5389 1.0947 1.5672 1.5021 1.0939 1.0939 1.0964 1.5109 1.0955 1.0951 1.3463 1.4904 1.0967 1.0909 1.0963 1.0965 1.0965 1.0923 1.085 1.5239 1.0962 1.0973 1.0961 1.0966 1.5102 1.5069 1.0967 1.0964 1.3872 1.387 1.3949 1.0864 1.3949 1.0863 1.3949 1.0861 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 4 5 5 9 3 3 3 6 6 7 3 3 3 6 6 8 4 4 4 5 5 24 4 4 4 11 11 26 5 5 11 3 3 3 28 28 29 3 3 3 31 31 32 7 7 8 8 8 8 13 13 35 1 1 1 12 12 37 1 1 2 14 14 14 16 16 39 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 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 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 21 21 21 14 5 9 10 9 10 10 6 7 22 7 22 22 6 8 23 8 23 23 5 24 25 24 25 25 11 26 27 26 27 27 11 12 12 28 29 30 29 30 30 31 32 33 32 33 33 8 34 34 13 35 36 35 36 36 12 37 38 37 38 38 2 15 15 16 39 40 39 40 40 17 18 18 19 41 41 20 42 42 21 43 43 21 44 44 20 45 45 115.8739 84.5376 117.2278 114.2799 117.4833 114.1919 107.9218 85.0028 113.0286 115.8665 113.0189 114.9474 112.3713 84.7236 112.301 116.1603 112.3077 114.194 113.9307 84.541 116.9225 115.6511 116.7356 116.1055 106.2712 109.3258 109.8458 110.638 109.2452 110.1277 107.6311 115.6135 119.2895 125.097 110.4414 115.8799 110.5207 105.9625 107.0385 106.5279 110.6173 110.5773 115.1022 107.3775 106.4041 106.3686 120.7425 118.2162 121.0412 112.4593 109.4629 109.5986 109.5574 108.6893 106.9161 109.6442 109.6601 109.1952 111.0511 108.956 108.2981 125.4152 109.1484 125.4364 112.9705 108.473 108.7137 109.6527 109.4867 107.3837 119.4371 119.4497 121.1132 119.444 121.1233 119.4325 119.4465 121.1125 119.4408 119.9937 120.0085 119.9978 119.9981 120.005 119.9969 120.0045 119.997 119.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 13 13 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 7 7 7 22 22 22 3 3 3 6 6 6 22 22 22 3 3 3 8 8 8 23 23 23 3 3 6 6 23 23 4 4 26 26 27 27 5 5 12 12 5 5 5 11 11 11 8 8 8 35 35 35 36 36 36 1 1 1 2 2 2 14 14 39 39 40 40 15 15 18 18 15 15 17 17 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 44 1 1 1 1 1 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 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 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 13 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 37 38 2 15 6 7 22 6 7 22 6 7 22 6 8 23 6 8 23 6 8 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 5 24 25 5 24 25 5 24 25 11 26 27 11 26 27 11 26 27 4 24 25 4 24 25 4 24 25 11 12 11 12 11 12 8 34 8 34 8 34 7 34 7 34 13 35 36 13 35 36 1 37 38 1 37 38 1 37 38 16 39 40 16 39 40 17 18 17 18 17 18 19 41 19 41 20 42 20 42 21 43 21 43 21 44 21 44 20 45 20 45 19 45 19 45 -179.9958 -57.8189 60.6969 0.0029 -179.934 -33.8491 79.0649 -149.1988 -152.0238 -39.1099 92.6265 80.2598 -166.8263 -35.0899 33.7639 -78.207 148.1687 151.6906 39.7197 -93.9047 -80.4333 167.5958 33.9714 -71.129 49.3369 170.6157 -169.5816 -49.1157 72.1632 59.5959 -179.9382 -58.6594 73.0011 -168.1769 -47.6265 168.0594 -73.1186 47.4318 -59.3299 59.4921 -179.9575 33.8504 -83.4287 150.2394 -79.0733 163.6476 37.3157 150.1032 32.8241 -93.5078 -47.2206 -167.0834 74.2293 47.239 -72.6238 168.6889 179.3401 59.4773 -59.21 -33.7647 83.697 -149.705 78.1994 -164.3389 -37.7409 -150.1178 -32.6561 93.9419 46.7549 -133.189 -46.7333 133.3228 -178.5478 1.5083 -0.0055 179.9147 120.2259 -59.854 -121.7636 58.1566 -0.0047 -179.9226 179.9355 0.0176 61.4712 -60.5521 -177.5149 -118.467 119.5097 2.547 58.5065 -62.8368 177.9606 -179.5238 59.133 -60.0697 -63.0272 175.6296 56.4269 -178.462 59.7533 -56.718 1.6011 -120.1837 123.3451 -90.0091 89.9981 31.1091 -148.8837 148.6832 -31.3096 -179.9982 0.1429 -0.0055 -179.8645 179.9966 -0.1424 0.004 179.8649 0.0015 -179.954 179.8629 -0.0927 0.0016 179.9529 -179.8617 0.0896 0.004 -179.9755 179.9595 -0.0199 -0.0055 179.9739 -179.9568 0.0226 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 15225 NPrTT= 76758 LenC2= 13204 LenP2D= 41699. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.02D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00098 0.00264 0.00388 0.00440 0.00561 0.00769 0.00936 0.01429 0.01640 0.01756 0.01936 0.02084 0.02155 0.02157 0.02159 0.02169 0.02184 0.02222 0.02224 0.02247 0.02737 0.02874 0.02887 0.03108 0.03357 0.03928 0.04188 0.04393 0.04453 0.04685 0.05103 0.05177 0.05354 0.05394 0.05472 0.05550 0.05652 0.05727 0.05809 0.06011 0.06340 0.06544 0.06675 0.06936 0.07428 0.08710 0.09064 0.09404 0.09624 0.09689 0.09992 0.10710 0.11179 0.13024 0.13196 0.13455 0.13639 0.15550 0.15904 0.15952 0.15991 0.15995 0.16000 0.16005 0.16023 0.16054 0.16076 0.16161 0.16538 0.20255 0.20900 0.21224 0.21957 0.22004 0.22057 0.22875 0.23165 0.23483 0.23913 0.24098 0.24492 0.25459 0.25875 0.27553 0.27995 0.28449 0.29771 0.30245 0.30557 0.31408 0.31884 0.32392 0.32584 0.33391 0.33923 0.34004 0.34032 0.34067 0.34080 0.34086 0.34105 0.34154 0.34172 0.34215 0.34257 0.34286 0.34359 0.34493 0.34542 0.34675 0.34880 0.35134 0.35257 0.35271 0.35278 0.35337 0.35342 0.36084 0.39833 0.42540 0.42968 0.46470 0.46704 0.47787 0.49109 0.50850 0.52529 0.89932 RFO step: Lambda=-2.27469833D-08. 1 2 3 0.00192517 0.00000104 0.00000000 0.00000049 0.00000005 0.00000005 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 2.82550 2.63491 2.36776 3.00853 3.02369 2.90650 2.92159 2.97098 2.93284 2.08737 2.98130 2.89228 2.08697 2.08157 2.08317 2.88227 2.09786 2.09889 2.57399 2.86552 2.09339 2.08219 2.09203 2.09216 2.09160 2.08541 2.07508 2.90048 2.10048 2.08995 2.08832 2.08826 2.88465 2.88971 2.09002 2.08076 2.68101 2.67734 2.66885 2.07079 2.67232 2.07303 2.67395 2.07099 2.67104 2.07086 2.07086 2.02389 1.47708 2.07278 1.95614 2.08174 1.95560 1.89321 1.52754 1.93607 2.04382 1.89783 2.06536 1.95290 1.51942 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2.90051 2.10048 2.08993 2.08832 2.08827 2.88459 2.88971 2.09005 2.08076 2.68098 2.67737 2.66887 2.07078 2.67230 2.07304 2.67393 2.07098 2.67106 2.07086 2.07086 2.02378 1.47706 2.07268 1.95610 2.08183 1.95563 1.89326 1.52753 1.93606 2.04375 1.89790 2.06532 1.95295 1.51942 1.92723 2.05036 1.86335 2.06894 1.98157 1.50169 1.96995 2.04317 1.97992 2.02737 1.91426 1.92645 1.91783 1.92449 1.92400 1.91919 1.85057 2.03557 2.08968 2.15725 1.92144 1.96683 1.93186 1.89432 1.87198 1.87422 1.92305 1.92648 1.97647 1.87576 1.87795 1.88058 2.09197 2.07432 2.11673 1.99999 1.91176 1.92636 1.85411 1.89846 1.86746 1.87679 1.88600 1.89143 1.96405 1.95288 1.89034 2.15235 1.93617 2.19465 1.95104 1.86548 1.90250 1.91490 1.93368 1.89421 2.10346 2.10222 2.07749 2.10167 2.08350 2.09792 2.10460 2.08738 2.09121 2.09916 2.08995 2.09408 2.09617 2.09054 2.09648 2.08724 2.09795 2.09799 3.02763 -1.13122 0.91357 -0.02507 3.11045 -0.49457 1.41016 -2.60228 -2.59909 -0.69437 1.57638 1.45390 -2.92456 -0.65381 0.49291 -1.37108 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-3.13758 0.00256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.007542 0.001926 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.898559e-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 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 13 14 14 4 5 9 10 6 7 22 6 8 23 24 25 11 26 27 11 12 28 29 30 31 32 33 34 13 35 36 37 38 15 16 39 40 17 18 19 41 20 42 21 43 21 44 45 1.4952 1.3943 1.253 1.592 1.6001 1.5381 1.546 1.5722 1.552 1.1046 1.5776 1.5305 1.1044 1.1015 1.1024 1.5252 1.1101 1.1107 1.3621 1.5164 1.1078 1.1018 1.1071 1.1071 1.1068 1.1036 1.0981 1.5349 1.1115 1.106 1.1051 1.1051 1.5265 1.5292 1.106 1.1011 1.4187 1.4168 1.4123 1.0958 1.4141 1.097 1.415 1.0959 1.4135 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 4 4 4 5 5 9 3 3 3 6 6 7 3 3 3 6 6 8 4 4 4 5 5 24 4 4 4 11 11 26 5 5 11 3 3 3 28 28 29 3 3 3 31 31 32 7 7 8 8 8 8 13 13 35 1 1 1 12 12 37 1 1 2 14 14 14 16 16 39 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 1 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 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 21 21 21 14 5 9 10 9 10 10 6 7 22 7 22 22 6 8 23 8 23 23 5 24 25 24 25 25 11 26 27 26 27 27 11 12 12 28 29 30 29 30 30 31 32 33 32 33 33 8 34 34 13 35 36 35 36 36 12 37 38 37 38 38 2 15 15 16 39 40 39 40 40 17 18 18 19 41 41 20 42 42 21 43 43 21 44 44 20 45 45 115.9605 84.6305 118.7618 112.0788 119.275 112.0478 108.4732 87.5218 110.9286 117.1024 108.7377 118.3366 111.8929 87.0564 110.4248 117.4755 106.7617 118.5393 113.5371 86.0399 112.8728 117.0627 113.4405 116.1599 109.6795 110.3784 109.8796 110.2679 110.2361 109.9627 106.0299 116.6281 119.7289 123.6038 110.0907 112.6925 110.6815 108.5385 107.2615 107.3826 110.1831 110.3783 113.2434 107.4735 107.5983 107.7497 119.8616 118.8478 121.2814 114.5983 109.5317 110.3732 106.2332 108.7699 106.9957 107.5356 108.052 108.3677 112.5343 111.8946 108.3105 123.3243 110.9313 125.7434 111.7849 106.8838 109.0031 109.7154 110.7916 108.5339 120.5144 120.4527 119.0322 120.4168 119.3739 120.2038 120.5837 119.5992 119.8171 120.2724 119.7464 119.9811 120.1018 119.7787 120.1195 119.5904 120.2035 120.2061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 13 13 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9 3 3 3 7 7 7 22 22 22 3 3 3 6 6 6 22 22 22 3 3 3 8 8 8 23 23 23 3 3 6 6 23 23 4 4 26 26 27 27 5 5 12 12 5 5 5 11 11 11 8 8 8 35 35 35 36 36 36 1 1 1 2 2 2 14 14 39 39 40 40 15 15 18 18 15 15 17 17 16 16 41 41 16 16 42 42 17 17 43 43 18 18 44 1 1 1 1 1 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 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 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 13 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 37 38 2 15 6 7 22 6 7 22 6 7 22 6 8 23 6 8 23 6 8 23 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 5 24 25 5 24 25 5 24 25 11 26 27 11 26 27 11 26 27 4 24 25 4 24 25 4 24 25 11 12 11 12 11 12 8 34 8 34 8 34 7 34 7 34 13 35 36 13 35 36 1 37 38 1 37 38 1 37 38 16 39 40 16 39 40 17 18 17 18 17 18 19 41 19 41 20 42 20 42 21 43 21 43 21 44 21 44 20 45 20 45 19 45 19 173.3623 -64.9219 52.2322 -1.4392 178.2174 -28.3361 80.7929 -149.1031 -148.9127 -39.7837 90.3203 83.3023 -167.5687 -37.4648 28.241 -78.5569 149.0696 148.3311 41.5331 -90.8403 -83.4289 169.7731 37.3997 -65.8527 55.4724 175.7359 -166.533 -45.2079 75.0556 63.6002 -175.0746 -54.8112 74.1541 -167.3031 -46.4069 167.3257 -74.1315 46.7647 -58.9217 59.6211 -179.4827 28.7133 -85.0885 146.1586 -82.5632 163.6351 34.8821 148.3665 34.5648 -94.1882 -49.6581 -171.4398 72.038 44.9789 -76.8028 166.6751 177.5485 55.7669 -60.7553 -28.568 84.6759 -146.8685 81.8862 -164.8699 -36.4143 -148.43 -35.1861 93.2695 47.1582 -135.0366 -45.9907 131.8145 -178.4785 -0.6734 3.0857 -178.0014 124.6564 -56.4307 -118.7909 60.122 -2.2661 178.848 -179.9777 1.1365 63.7137 -55.5362 -173.09 -118.6421 122.108 4.5542 67.3526 -51.5257 -173.7561 -171.5659 69.5558 -52.6746 -56.7008 -175.5791 62.1905 -112.2848 127.6515 10.5313 67.3617 -52.702 -169.8222 -68.1303 111.5484 50.2595 -130.0618 170.0776 -10.2438 -179.8154 1.0381 0.5014 -178.6451 179.7255 -0.287 -0.5911 179.3964 -0.0729 179.8935 179.0665 -0.9671 0.2517 -179.7934 -179.7357 0.2191 -0.2725 179.8075 179.7611 -0.1588 0.1837 -179.8963 -179.771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:9,10,21,19,20,17,18,11,7,12,13,15,6,16,8,4,5,14,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,18.3,20.1/rA:45OO1CCCCCC3CCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s5;s3;s3;s7s8;s8;s1s12;s1s2;s14;s15;s16;s16;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306597 0.000000 3.981307 5.406965 0.000000 4.938987 6.702096 1.563036 0.000000 3.601844 5.144890 1.567219 2.105442 0.000000 5.100771 6.707358 2.111973 1.562996 1.567156 0.000000 4.678732 6.767885 2.587106 1.538882 2.768579 2.586928 0.000000 2.893735 4.892233 2.549362 2.724416 1.502128 2.549409 2.484955 0.000000 3.308876 4.693369 1.515531 2.628219 2.635384 3.527358 3.005097 2.985158 0.000000 5.023391 5.941020 1.521846 2.591392 2.593639 2.798464 3.942678 3.905059 2.456073 0.000000 3.562160 5.772670 2.887989 2.487964 2.411926 2.887929 1.510915 1.346297 3.120568 4.387448 0.000000 2.408235 4.216736 3.789230 4.198432 2.582286 3.790105 3.897998 1.490401 3.997873 4.982855 2.518167 0.000000 1.421595 2.714942 4.024271 4.911635 3.133517 4.629413 4.819578 2.505738 3.879242 4.985507 3.574723 1.523856 0.000000 1.370821 1.223604 4.768796 5.946254 4.624091 6.160445 5.830705 4.176651 3.878227 5.536206 4.854116 3.678693 2.366626 0.000000 2.349023 2.433235 5.248197 6.345100 5.464914 6.894125 6.077750 4.964521 4.006640 6.039385 5.298033 4.739696 3.674760 1.510181 0.000000 3.699396 2.834897 6.395116 7.614421 6.721403 8.162473 7.472250 6.378079 5.117015 6.944211 6.771120 6.105344 4.877895 2.515445 1.506867 0.000000 4.518542 3.446655 7.656228 8.827772 7.838828 9.319248 8.567309 7.345767 6.408279 8.267258 7.734651 6.864191 5.611910 3.333279 2.499955 1.387233 0.000000 4.499883 3.465918 6.416261 7.744085 6.976398 8.342208 7.827851 6.914770 5.135674 6.680981 7.339285 6.836702 5.595570 3.333164 2.499898 1.386979 2.415899 0.000000 5.824770 4.448410 8.771007 10.014143 9.031736 10.510825 9.840770 8.645962 7.509649 9.228982 9.068233 8.171726 6.853393 4.561459 3.781754 2.402605 1.394879 2.789743 0.000000 5.810325 4.463372 7.712381 9.073261 8.294281 9.655119 9.204189 8.282908 6.457830 7.839738 8.733456 8.148674 6.840044 4.561391 3.781719 2.402443 2.789688 1.394909 2.415988 0.000000 6.371676 4.879411 8.795464 10.123155 9.232785 10.661224 10.124135 9.059481 7.530739 9.040407 9.510809 8.741716 7.390136 5.064963 4.280986 2.774118 2.415936 2.415926 1.394892 1.394788 0.000000 5.923625 7.605053 2.265932 1.094704 3.101890 2.254928 2.202020 3.817880 3.222249 2.787147 3.460324 5.293047 5.967781 6.849177 7.127942 8.324900 9.586996 8.327246 10.723051 9.613316 10.734722 0.000000 3.675446 4.789913 2.272532 3.097323 1.093878 2.248926 3.861290 2.187689 3.241583 2.788558 3.360105 2.691917 2.919200 4.528763 5.589184 6.723078 7.801014 6.934267 8.929175 8.182811 9.098327 3.994488 0.000000 5.869003 7.224390 2.592828 2.277661 2.279233 1.093861 3.561469 3.523356 4.106926 2.650304 3.973398 4.636521 5.323731 6.808536 7.591566 8.761081 9.959466 8.805506 11.083591 10.059408 11.128518 2.580672 2.568356 0.000000 5.573515 7.317031 3.112650 2.264626 2.273768 1.096350 2.778929 2.756772 4.413771 3.893837 2.940424 3.855565 4.973217 6.752660 7.533107 8.875736 9.958284 9.177896 11.203226 10.515637 11.454938 2.885929 2.887786 1.752296 0.000000 5.610406 7.755576 3.518864 2.170952 3.515594 2.933648 1.095531 3.188787 4.086692 4.752036 2.138746 4.514566 5.635027 6.824229 7.089920 8.509757 9.564220 8.905447 10.859466 10.283997 11.183434 2.538521 4.576395 3.845451 2.756821 0.000000 4.810233 6.872624 2.958221 2.180696 3.535695 3.527406 1.095122 3.206929 2.880084 4.254548 2.149633 4.532543 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9.198776 8.677432 7.810798 5.899633 7.392971 8.260693 7.766708 6.523248 4.483107 3.859656 2.456873 1.412295 2.821422 0.000000 5.325898 5.356412 6.044983 7.193013 7.016671 8.158321 7.166955 6.977993 4.566070 6.394746 7.071318 7.344419 6.483479 4.761738 3.860710 2.458825 2.824925 1.414129 2.444435 0.000000 5.960167 5.426176 6.886901 8.187806 7.774791 9.010106 8.305371 7.847122 5.510340 7.033086 8.126103 8.065382 7.005141 5.140906 4.373057 2.843893 2.451855 2.450014 1.414991 1.413456 0.000000 6.249508 8.068869 2.314532 1.104589 3.158817 2.310933 2.215230 3.860740 3.292230 2.818906 3.499687 5.365451 6.126469 7.317313 7.724240 7.764391 8.755939 7.116388 9.134671 7.579525 8.597293 0.000000 3.964864 5.165168 2.326030 3.159249 1.104376 2.318057 3.910772 2.216342 3.314799 2.831688 3.411671 2.740496 3.027046 4.924541 6.042406 6.391441 7.035045 6.514127 7.728001 7.259933 7.837243 4.076190 0.000000 6.146457 7.667443 2.648417 2.243061 2.254962 1.101521 3.506705 3.473665 4.182580 2.740271 3.913190 4.617792 5.417411 7.243139 8.119957 8.342300 9.123321 8.094614 9.635262 8.670034 9.428959 2.593037 2.613243 0.000000 5.683632 7.540931 3.179121 2.294332 2.288589 1.102368 2.715369 2.658588 4.472858 4.005191 2.808001 3.759988 4.970333 6.971027 7.820211 8.337917 9.293655 8.165634 10.015588 8.981242 9.877684 2.966134 2.957103 1.801777 0.000000 5.775128 7.990187 3.551372 2.193818 3.602928 2.919552 1.110140 3.251829 4.132717 4.783450 2.174875 4.588483 5.747738 7.055995 7.390880 7.865388 9.081144 7.364907 9.764353 8.194521 9.369090 2.533470 4.680282 3.814097 2.739319 0.000000 4.955462 7.087214 2.935708 2.199219 3.566652 3.504788 1.110683 3.216047 2.867663 4.252741 2.171792 4.559854 5.319980 6.056943 6.135104 6.411082 7.656945 5.746106 8.246792 6.513330 7.744840 2.570729 4.643300 4.390113 3.808296 1.773976 0.000000 4.628864 6.026734 2.182506 3.008226 3.626314 4.224379 3.375054 4.019302 1.107776 2.770683 3.911973 5.159078 5.136726 5.215687 5.234117 4.853330 5.793818 4.013678 6.017664 4.332777 5.372585 3.252586 4.285369 4.697386 5.110505 4.374139 2.912710 0.000000 3.038440 4.846637 2.210717 2.970064 2.918960 3.877363 2.734399 2.669993 1.101849 3.488722 2.582513 3.612475 3.653665 3.881892 4.037960 4.165859 5.308525 3.701774 5.944724 4.570198 5.635302 3.708775 3.631114 4.667653 4.528491 3.822453 2.453718 1.793711 0.000000 3.425377 4.437513 2.189496 3.628623 3.102781 4.273210 4.070704 3.528088 1.107057 2.706232 3.982477 4.258805 3.812547 3.834361 4.188469 3.861651 4.610755 3.502468 5.003018 4.007843 4.742004 4.242570 3.360455 4.723555 5.176197 5.172558 3.945856 1.783411 1.780023 0.000000 6.130069 7.243942 2.190221 2.966818 3.560964 3.663294 4.268996 4.753502 2.734388 1.107124 5.014440 5.970164 6.057396 6.764446 7.193545 6.773079 7.394553 6.139508 7.447618 6.205445 6.887556 2.817464 3.912495 3.487514 4.741356 5.051770 4.334764 2.538614 3.780101 3.017595 0.000000 5.231305 5.969635 2.192495 3.555254 2.974217 3.666198 4.774010 4.270541 2.743055 1.106827 4.990441 5.133211 4.927341 5.738243 6.450044 6.110517 6.537538 5.836868 6.709769 6.031778 6.473447 3.899983 2.833102 3.493749 4.741176 5.686087 5.035021 3.135071 3.746263 2.478198 1.785126 0.000000 6.169940 7.297055 2.225907 2.792468 2.799117 2.641907 4.298885 4.276785 3.494276 1.103551 4.821641 5.392539 5.669155 6.966198 7.724735 7.573076 8.162360 7.212913 8.408620 7.492873 8.095763 2.884422 2.898512 2.077154 3.686605 4.944023 4.793580 3.789305 4.386433 3.746564 1.783909 1.785393 0.000000 3.753164 6.075536 3.965519 3.546143 3.489317 3.850223 2.268987 2.148106 3.998445 5.498922 1.098088 2.790512 3.905200 5.082791 5.457058 6.330171 7.584011 6.204353 8.556212 7.363397 8.465033 4.434215 4.346606 4.951411 3.654356 2.617440 2.634401 4.652469 3.162603 4.731841 6.035894 6.011140 5.918189 0.000000 3.384341 4.825185 4.355195 4.679775 2.880021 3.809124 4.545033 2.159135 4.891078 5.383827 3.259908 1.111525 2.131933 4.547099 5.785670 6.731501 7.503509 7.184430 8.570473 8.295473 8.934312 5.758123 2.709525 4.512196 3.654671 5.067832 5.334618 5.958786 4.557555 5.010858 6.381907 5.427000 5.503228 3.573084 0.000000 2.640308 4.575607 4.654066 4.853905 3.557360 4.497182 4.178014 2.165677 4.740749 5.991567 2.658426 1.105952 2.161328 3.928690 4.847323 6.005553 6.995231 6.419027 8.169625 7.684754 8.479959 5.935846 3.812827 5.445597 4.314430 4.698024 4.719990 5.726404 4.035252 4.984141 6.822397 6.125345 6.350551 2.450031 1.782488 0.000000 2.116807 2.789438 3.749957 4.874428 2.931026 4.472433 5.061045 2.810254 3.737466 4.474960 4.026521 2.208416 1.105092 2.748042 4.125966 4.712649 5.229294 5.302335 6.192741 6.257702 6.658936 5.891430 2.436599 5.004118 4.932341 5.978320 5.492784 4.819970 3.642295 3.304177 5.396526 4.064407 4.958562 4.541846 2.562933 3.102475 0.000000 2.120864 2.604984 5.245179 6.101606 4.223840 5.624333 5.916792 3.522746 5.138365 6.171785 4.566875 2.200440 1.105060 2.661216 4.096588 5.146825 5.678071 6.003754 6.886100 7.160025 7.551602 7.185735 3.853973 6.292742 5.786989 6.696978 6.357949 6.212385 4.720609 4.814909 7.087514 5.843050 6.608006 4.692453 2.441382 2.539473 1.791564 0.000000 3.162732 2.739418 6.920537 7.925777 6.900898 8.330749 7.398912 6.107445 5.766908 7.871422 6.412655 5.534528 4.450327 2.129335 1.105993 2.168560 2.798036 3.328469 4.149996 4.526847 4.858442 8.792746 6.963179 9.124735 8.747717 8.323370 7.117179 6.331509 5.111955 5.278025 8.289595 7.489535 8.782788 6.224626 6.426471 5.416113 4.873729 4.505899 0.000000 2.406936 3.324252 5.602320 6.424616 5.724389 7.011020 5.764434 4.848957 4.400734 6.724219 4.900352 4.618136 3.900548 2.153412 1.101089 2.178556 3.464650 2.652626 4.630790 4.061589 4.872914 7.247971 6.032618 7.879272 7.414720 6.666871 5.393704 4.911127 3.581204 4.185927 7.075790 6.557711 7.650543 4.700271 5.661333 4.475381 4.391121 4.342678 1.791595 0.000000 4.421388 2.807486 7.262336 8.622689 7.445220 8.967647 8.559845 7.176329 6.123979 7.717936 7.779762 6.725400 5.324212 3.085185 2.756681 2.176866 1.095814 3.435308 2.180027 3.920634 3.445339 9.391281 7.233003 9.506830 9.624224 9.618631 8.310927 6.593581 5.932265 5.238360 8.064525 7.020520 8.644407 7.934770 7.453134 7.011622 5.186714 5.387337 2.688824 3.814124 0.000000 3.915712 4.765161 5.086821 5.962952 5.866356 6.960535 5.552303 5.449265 3.573130 5.934476 5.309841 5.827701 5.242483 3.756378 2.757835 2.178543 3.438343 1.097001 3.918409 2.178505 3.442348 6.489985 6.320981 7.689032 7.604958 6.520339 4.865711 3.542362 3.092089 3.400679 5.916590 5.834337 6.998464 5.410884 6.884306 5.963325 5.329638 5.992579 3.607700 2.397563 4.341890 0.000000 6.365628 5.015224 8.024358 9.472433 8.603566 10.008239 9.653485 8.672075 6.814352 8.095833 9.213363 8.551298 7.225164 5.218345 4.734045 3.447108 2.175200 3.917331 1.095918 3.438619 2.180153 10.022650 8.407065 10.377621 10.845122 10.750297 9.266948 6.950322 6.929424 5.853355 8.163939 7.317193 9.067601 9.536509 9.282209 8.994232 6.823956 7.487698 4.886250 5.595705 2.507381 5.014315 0.000000 6.020423 6.320756 6.115299 7.125966 7.270921 8.247742 7.113617 7.298903 4.648001 6.407757 7.240628 7.857735 7.159323 5.638413 4.733703 3.448313 3.920761 2.177141 3.439734 1.095851 2.180201 7.362901 7.627721 8.732302 9.090827 8.087214 6.352373 4.157686 4.722059 4.278569 6.040475 6.178526 7.504446 7.559151 8.824737 8.196824 6.926964 7.929542 5.447086 4.742613 5.016451 2.503852 4.347415 0.000000 6.998954 6.425915 7.535949 8.833239 8.534622 9.699018 9.053117 8.730052 6.208772 7.505919 8.997764 9.028945 7.986509 6.202640 5.468901 3.939741 3.444989 3.444036 2.182485 2.181130 1.095852 9.139605 8.585631 10.036153 10.618305 10.105691 8.462113 5.937864 6.453585 5.454457 7.239261 6.930328 8.548207 9.390017 9.872906 9.490240 7.564205 8.551839 5.932806 5.948432 4.351155 4.348319 2.513933 2.514697 0.000000 0.4750962 0.1804619 0.1510054 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= 251 251 251 251 251 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 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 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 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 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= 15225 NPrTT= 76758 LenC2= 13505 LenP2D= 42577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.11D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 253 253 253 253 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -887.153831697175 -887.201764567940 -0.047932870764 -887.481095898618 -0.279331330678 -886.303429405595 1.177666493023 -887.487930243854 -1.184500838259 -887.618661312429 -0.130731068575 -887.620099047491 -0.001437735062 -887.620498032741 -0.000398985250 -887.620548037879 -0.000050005138 -887.620559112898 -0.000011075018 -887.620438082288 0.000121030610 -887.620438405685 -0.000000323397 -887.620438457798 -0.000000052113 -887.620438789423 -0.000000331625 -887.620438824076 -0.000000034653 -887.620438826069 -0.000000001993 -887.620438826176 -0.000000000106 -887.620438826205 -0.000000000030 -887.620438826191 0.000000000014 -887.620438826 19 8.843729761875e+02 -5.381689941727e+03 1.951938829247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072970. IVT= 221944 IEndB= 221944 NGot= 2818572288 MDV= 2260186179 LenX= 2260186179 LenY= 2260119174 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.94724077e-01 4.03726010e-02 -4.77345451e-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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000657866 0.005510663 -0.023067335 -0.008677763 -0.008878993 0.038115832 -0.016936224 -0.003697633 -0.016572479 0.015267810 0.022993508 0.007800912 0.005440716 0.008228818 0.032808670 0.013310703 -0.028162761 -0.018637950 -0.000239865 -0.003655045 0.013330027 0.008723961 0.007188300 0.001939371 -0.010550503 0.007080024 -0.005490976 0.000997265 0.004869736 0.005395408 0.002821379 -0.004599365 -0.010932089 -0.002716634 -0.001365216 -0.009249142 0.018956113 -0.019173597 0.023764044 -0.005834070 0.012117144 -0.030309435 -0.005861876 0.003869602 -0.004837187 0.026659442 -0.009010134 -0.007598753 -0.010611190 -0.008979126 -0.001890785 -0.001704850 0.013204371 0.004987694 -0.009428201 -0.008260251 -0.001439366 -0.001459670 0.011646806 0.004659577 -0.012185349 0.003955688 0.002899397 0.002075957 0.006450088 -0.005590247 -0.006062906 -0.003324139 0.006289457 -0.004885498 0.006149943 0.001511383 0.003015708 -0.006551252 -0.001841550 0.007685140 0.000057024 -0.005066212 -0.003251689 0.005016835 -0.006548539 0.000008081 0.008411896 -0.001729523 0.002748478 -0.007977404 -0.002086695 -0.005861853 0.000234861 0.005143925 -0.001373251 0.005677887 -0.003952936 -0.006329785 -0.000542097 0.003262141 0.006735855 -0.001604428 0.003023414 -0.001859471 -0.006630399 -0.006595263 0.000637642 -0.003989851 0.008583387 -0.000478058 -0.004617279 -0.004269919 -0.000420418 0.003085519 0.005858481 -0.004245157 -0.004386592 0.005386183 0.003787137 -0.003564442 -0.004739952 0.006538083 0.001770512 -0.002978287 0.002854599 -0.005859864 -0.002451269 0.006447885 0.002962005 0.000157377 -0.005452845 -0.004036853 -0.000814811 -0.001324563 0.006297749 0.002343984 -0.006302398 0.002087742 0.001430037 0.038115832 0.009646895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -887.642460233416 -887.642508699273 -0.000048465857 -887.642942573506 -0.000433874233 -887.642937650884 0.000004922622 -887.642943895546 -0.000006244662 -887.642943833837 0.000000061709 -887.642943922883 -0.000000089046 -887.642943926874 -0.000000003991 -887.642943927083 -0.000000000209 -887.642943927113 -0.000000000030 -887.642943927135 -0.000000000022 -887.642943927 11 8.830290350828e+02 -5.382166618862e+03 1.953101742723e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072970. IVT= 221944 IEndB= 221944 NGot= 2818572288 MDV= 2260186179 LenX= 2260186179 LenY= 2260119174 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804745 -18.758133 -10.027181 -9.954869 -9.920232 -9.916803 -9.906130 -9.906077 -9.905707 -9.905050 -9.904915 -9.904610 -9.901479 -9.899063 -9.898939 -9.896816 -9.893085 -9.886899 -9.886270 -9.876795 -9.866753 -1.005515 -0.927918 -0.795579 -0.778439 -0.730259 -0.712221 -0.687766 -0.672433 -0.655545 -0.654449 -0.634441 -0.603317 -0.576517 -0.545254 -0.544866 -0.535047 -0.527408 -0.505088 -0.489680 -0.461251 -0.446616 -0.441141 -0.427254 -0.418284 -0.412124 -0.406314 -0.398722 -0.394027 -0.386507 -0.384137 -0.373567 -0.371784 -0.362160 -0.358592 -0.353566 -0.347387 -0.341374 -0.336854 -0.327804 -0.324279 -0.319234 -0.316141 -0.310687 -0.300356 -0.298966 -0.296848 -0.294259 -0.280314 -0.257812 -0.251982 -0.251374 -0.236583 -0.231408 -0.223437 -0.215312 -0.192568 -0.051025 -0.036149 -0.030019 -0.014416 0.052464 0.078680 0.081380 0.089532 0.093412 0.094780 0.100821 0.107029 0.113341 0.118054 0.122949 0.128585 0.131747 0.135106 0.137372 0.139189 0.141974 0.147151 0.149670 0.153788 0.156748 0.159682 0.163135 0.170113 0.172983 0.177707 0.181187 0.184007 0.191254 0.192613 0.202362 0.205115 0.205648 0.216396 0.218593 0.224029 0.229828 0.234737 0.242152 0.245100 0.255841 0.261765 0.271310 0.273808 0.282712 0.282985 0.288448 0.293723 0.299437 0.307386 0.312489 0.318424 0.326730 0.331182 0.337998 0.341216 0.345732 0.348458 0.348775 0.360651 0.370702 0.371416 0.374509 0.380008 0.388238 0.389114 0.395527 0.401767 0.407812 0.411069 0.420021 0.432340 0.436696 0.440022 0.441563 0.450661 0.453969 0.460722 0.472578 0.475990 0.478782 0.481914 0.495746 0.500876 0.520132 0.527675 0.531784 0.540077 0.546185 0.556974 0.569595 0.584910 0.603223 0.614472 0.618857 0.633785 0.638259 0.647273 0.649114 0.678594 0.685519 0.697504 0.702878 0.724997 0.742233 0.771656 0.784489 0.807037 0.822291 0.843594 0.861751 0.877649 0.885139 0.896031 0.911571 0.921551 0.928280 0.943618 0.946488 0.960197 0.976207 0.995452 0.999101 1.018540 1.035098 1.044409 1.053265 1.063411 1.081045 1.088793 1.106041 1.126978 1.130426 1.135308 1.137331 1.148477 1.163719 1.173149 1.179827 1.194461 1.208144 1.237644 1.242042 1.268578 1.272545 1.295104 1.325946 1.331181 1.354784 1.393033 1.406196 1.421039 1.494005 1.534210 1.658255 1.749753 22.289959 22.418766 22.440340 22.526694 22.544044 22.556597 22.562356 22.596621 22.631686 22.640024 22.648905 22.657813 22.665786 22.677405 22.679994 22.702344 22.724001 22.757793 22.778676 41.508626 41.540139 29.115555 29.117151 15.957136 15.958937 15.956160 15.954764 15.956075 15.960003 15.955937 15.954717 15.956475 15.956199 15.954854 15.957235 15.955449 15.958638 15.957514 15.957073 15.955427 15.956175 15.955745 2.486896 2.814680 1.297665 1.485398 1.494749 1.512170 1.463050 1.606289 1.541301 1.436497 1.588295 1.362211 1.597097 1.414244 1.413871 1.470554 1.416878 1.646957 1.323108 1.060653 1.094092 1.307398 1.311796 1.349905 1.402504 1.211768 1.613981 1.216936 1.210112 1.207649 1.189442 1.190446 1.179680 1.323163 1.287249 1.305887 1.126281 1.246548 1.311899 1.390212 1.111428 1.093843 1.344025 1.534457 1.243500 1.329534 1.805911 1.243933 2.026285 1.633804 1.384531 1.408539 1.931986 1.215869 1.623410 1.266734 1.980375 1.386449 1.731807 1.445245 1.998892 1.257162 1.120088 1.174461 1.473977 1.103811 1.211471 1.253906 1.202061 1.198335 1.264957 1.157195 1.322716 1.299106 1.181658 1.271527 1.250562 1.340770 1.173586 1.234758 1.232069 1.339938 1.344462 1.428432 1.045030 1.173916 1.360041 1.322583 1.214980 1.277619 1.138473 1.386784 1.461562 1.216969 1.225194 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2.917500 2.781118 2.815800 2.947044 2.902244 3.018966 2.934079 3.099763 5.059624 5.268711 57.409852 57.410727 57.401892 57.408465 57.407994 57.406251 57.402893 57.412144 57.400904 57.404442 57.394886 57.381896 57.383160 57.396587 57.399546 57.402055 57.376511 57.385619 57.382013 105.850072 105.842024 8.830290350828D+02 PT21299S Tue Sep 5 10:23:05 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 O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.229523 -0.201353 0.381871 -0.220868 -0.433378 -0.570404 -0.453969 0.647330 -0.794512 -0.790875 -0.498502 -0.659286 -0.260754 0.264168 -0.725007 0.533515 -0.407981 -0.406858 -0.232342 -0.231548 -0.244920 0.246466 0.238667 0.227215 0.236583 0.215736 0.218182 0.205853 0.260705 0.201320 0.218381 0.216747 0.232250 0.228064 0.217710 0.228526 0.227384 0.232389 0.254162 0.262883 0.237336 0.237595 0.229616 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13243 0.85923 0.95467 0.89667 0.99662 1.23619 1.17539 0.16513 0.45108 0.39151 1.13253 0.85917 0.97610 0.85542 1.27931 1.02710 1.07046 0.43577 0.35453 0.25444 1.17444 0.81397 0.72492 0.49827 0.85385 0.83141 0.85356 -0.05937 -0.02522 -0.02138 1.17440 0.81407 0.72315 0.61351 0.84321 0.89547 0.84744 0.08678 0.24287 -0.02055 1.17436 0.81395 0.71818 0.69653 0.84200 0.86573 0.89722 0.09536 0.06380 0.25457 1.17434 0.81414 0.72530 0.64963 0.86350 0.87761 0.89546 0.15336 0.20036 0.19507 1.17428 0.81419 0.72380 0.65233 0.91513 0.86717 0.88510 0.18835 0.08410 0.13637 1.17443 0.81398 0.75453 0.36515 0.78429 0.86930 0.90919 0.13991 -0.19109 -0.25339 1.17423 0.81423 0.72216 0.72688 0.87830 0.92098 0.91691 0.14848 0.22278 0.23429 1.17425 0.81424 0.72375 0.71707 0.92153 0.89741 0.88740 0.24541 0.20757 0.18337 1.17440 0.81408 0.74117 0.59566 0.78880 0.87669 0.93080 0.26550 0.16957 0.12611 1.17424 0.81414 0.72231 0.70845 0.86538 0.89483 0.92701 0.11856 0.15938 0.25673 1.17444 0.81415 0.74872 0.62061 0.79859 0.95357 0.82290 0.04159 0.18470 0.10597 1.17468 0.81393 0.80944 0.24352 0.81255 0.74730 0.86509 0.03509 0.14617 0.05194 1.17419 0.81413 0.72175 0.74110 0.91288 0.90383 0.89118 0.18212 0.15531 0.16605 1.17442 0.81402 0.75624 0.38996 0.84087 0.88738 0.84519 0.01046 -0.15845 -0.00054 1.17439 0.81405 0.75317 0.55542 0.83789 0.93747 0.83566 0.12268 0.17906 0.14904 1.17440 0.81406 0.75425 0.54277 0.85689 0.90577 0.84629 0.18863 0.05514 0.24452 1.17442 0.81415 0.75615 0.51955 0.85251 0.90696 0.84293 0.18977 -0.03370 0.20114 1.17442 0.81416 0.75592 0.51827 0.84093 0.92748 0.83518 0.09777 0.13918 0.12736 1.17442 0.81418 0.75540 0.53297 0.84616 0.92343 0.83252 0.14499 0.09208 0.12688 0.52006 0.24188 0.51996 0.25134 0.51631 0.26332 0.51606 0.24572 0.51077 0.28014 0.51096 0.27717 0.50995 0.28956 0.51092 0.24262 0.50920 0.27871 0.51048 0.27643 0.51042 0.27600 0.51451 0.26122 0.51579 0.26252 0.50808 0.28594 0.51066 0.25796 0.51388 0.25108 0.51233 0.25164 0.50580 0.25377 0.50971 0.25166 0.51331 0.23132 0.51536 0.25973 0.51597 0.25785 0.51622 0.25635 0.51595 0.25605 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 O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.258915 -0.244840 0.355558 -0.220356 -0.421704 -0.548755 -0.440825 0.633698 -0.759246 -0.772000 -0.482783 -0.641010 -0.265236 0.300294 -0.662534 0.440437 -0.358846 -0.382718 -0.223887 -0.230662 -0.243020 0.238059 0.228707 0.220374 0.238218 0.209081 0.211877 0.200482 0.246462 0.212087 0.213096 0.213576 0.224268 0.221694 0.205980 0.231375 0.235036 0.236028 0.240427 0.238629 0.255370 0.224914 0.226182 0.227434 0.227994 0.00000 5.40733970e-01 3.32009332e-01 -3.82000332e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3744 0.8439 -0.9709 1.8825 -123.8680 -121.4874 -124.7356 -5.2928 1.1850 2.3985 -0.5043 1.8763 -1.3719 -5.2928 1.1850 2.3985 -67.5032 14.4582 7.2640 -13.5604 14.0686 28.3976 -6.7608 3.3531 -11.4615 -16.2003 -7022.3336 -2231.7268 -881.5355 -137.2360 -265.8990 -214.9702 -7.9450 -94.9178 -14.5443 -1477.5500 -1311.6197 -540.2208 31.5890 16.7173 -45.6590 0 -887.6429439 4.376E-9 1.01E-5 -0.3749528,1.3949473,-1.0199945,-3.9350901,0.8809893,1.783244 C01 [X(C19H24O2)] 0.540734 0.3320093 -0.3820003 @ 0.000074722 -0.000000172 0.000005919 0.000003207 -0.000000956 0.000015869 -0.000018492 -0.000008758 0.000005397 0.000008724 0.000003534 -0.000015945 0.000010242 -0.000000985 0.000005177 0.000007156 -0.000001003 -0.000001670 0.000003846 -0.000004731 -0.000000340 -0.000003265 0.000002773 0.000000002 0.000002157 -0.000005071 -0.000007861 0.000004675 0.000003163 0.000002776 -0.000007557 -0.000002337 -0.000003232 0.000001723 -0.000005618 -0.000006039 -0.000046723 0.000013641 -0.000016064 -0.000037579 0.000008205 -0.000008503 0.000016822 0.000000870 0.000009840 -0.000015116 -0.000012509 0.000008218 0.000011827 0.000000557 0.000001163 -0.000001483 0.000005597 0.000001156 0.000000808 0.000008647 0.000002567 0.000003414 -0.000003300 -0.000006250 -0.000005435 -0.000001283 -0.000001117 -0.000000361 -0.000001894 -0.000002740 -0.000002198 0.000002623 -0.000003256 0.000000070 0.000005895 -0.000002971 -0.000003986 0.000002543 0.000002225 -0.000001812 -0.000003021 -0.000004985 -0.000001421 -0.000002158 -0.000001904 0.000001391 -0.000003158 -0.000006837 0.000000887 -0.000003109 0.000002003 -0.000008195 0.000007032 -0.000001130 0.000001019 0.000003049 -0.000005839 0.000000606 0.000004645 -0.000004192 -0.000001682 0.000002088 -0.000005130 0.000000930 -0.000004439 0.000004689 -0.000002895 -0.000000347 0.000008077 0.000000608 0.000002320 0.000006015 0.000001469 -0.000002103 0.000009954 0.000005371 -0.000000619 0.000014853 -0.000004338 -0.000003370 0.000002584 -0.000003837 -0.000007222 0.000004130 -0.000002526 0.000003335 0.000002722 0.000005909 -0.000003860 -0.000001906 -0.000000290 0.000001558 -0.000000624 -0.000000220 -0.000001460 -0.000003632 0.000001828 0.000001412 -0.000003171 260.20209999999986 AuxInfo=1/0/N:9,10,21,19,20,17,18,11,7,12,13,15,6,16,8,4,5,14,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,18.3,20.1/rA:45OO1CCCCCC3CCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s5;s3;s3;s7s8;s8;s1s12;s1s2;s14;s15;s16;s16;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000161684 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:9,10,21,19,20,17,18,11,7,12,13,15,6,16,8,4,5,14,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,18.3,20.1/rA:45OO1CCCCCC3CCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s5;s3;s3;s7s8;s8;s1s12;s1s2;s14;s15;s16;s16;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19376.inp" -scrdir="/scratch/" chk=000161684-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000161684 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000466 0.000085 0.080641 0.025735 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.488641e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1658.3928722990 258 600 258 77 77 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 0 260.20209999999986 AuxInfo=1/0/N:9,10,21,19,20,17,18,11,7,12,13,15,6,16,8,4,5,14,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,18.3,20.1/rA:45OO1CCCCCC3CCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s5;s3;s3;s7s8;s8;s1s12;s1s2;s14;s15;s16;s16;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331022 0.000000 4.326040 5.873898 0.000000 5.239281 7.108795 1.592046 0.000000 3.892181 5.502305 1.600069 2.148969 0.000000 5.333585 7.068894 2.188582 1.572175 1.577634 0.000000 4.851617 7.008834 2.590075 1.551993 2.808371 2.539301 0.000000 3.044037 5.064176 2.571382 2.758374 1.530530 2.494828 2.500091 0.000000 3.683411 5.164361 1.538055 2.693818 2.707896 3.610897 3.040912 3.050734 0.000000 5.449019 6.566445 1.546038 2.602922 2.609149 2.902854 3.955959 3.940146 2.502553 0.000000 3.673256 5.918904 2.921444 2.526577 2.463039 2.819195 1.525233 1.362095 3.200322 4.435885 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4.617792 5.417412 7.243139 8.119957 8.342299 9.123321 8.094614 9.635262 8.670034 9.428958 2.593037 2.613243 0.000000 5.683632 7.540931 3.179121 2.294332 2.288588 1.102368 2.715369 2.658588 4.472858 4.005191 2.808001 3.759988 4.970334 6.971026 7.820211 8.337916 9.293654 8.165634 10.015588 8.981241 9.877683 2.966134 2.957103 1.801777 0.000000 5.775129 7.990187 3.551372 2.193818 3.602927 2.919552 1.110140 3.251828 4.132717 4.783450 2.174875 4.588482 5.747739 7.055995 7.390881 7.865388 9.081144 7.364908 9.764353 8.194521 9.369090 2.533469 4.680282 3.814096 2.739318 0.000000 4.955462 7.087215 2.935709 2.199219 3.566653 3.504788 1.110683 3.216047 2.867663 4.252742 2.171793 4.559854 5.319980 6.056943 6.135105 6.411081 7.656944 5.746107 8.246792 6.513330 7.744840 2.570729 4.643300 4.390114 3.808296 1.773977 0.000000 4.628864 6.026734 2.182507 3.008226 3.626315 4.224380 3.375055 4.019302 1.107776 2.770684 3.911973 5.159078 5.136726 5.215688 5.234117 4.853330 5.793818 4.013678 6.017664 4.332777 5.372584 3.252586 4.285369 4.697387 5.110506 4.374139 2.912710 0.000000 3.038440 4.846637 2.210717 2.970064 2.918961 3.877364 2.734399 2.669993 1.101848 3.488722 2.582513 3.612476 3.653666 3.881892 4.037960 4.165858 5.308525 3.701774 5.944724 4.570197 5.635301 3.708775 3.631114 4.667654 4.528491 3.822454 2.453718 1.793711 0.000000 3.425378 4.437513 2.189496 3.628623 3.102781 4.273210 4.070704 3.528089 1.107057 2.706232 3.982478 4.258805 3.812547 3.834362 4.188470 3.861651 4.610755 3.502469 5.003018 4.007843 4.742004 4.242569 3.360455 4.723555 5.176197 5.172558 3.945856 1.783411 1.780024 0.000000 6.130069 7.243942 2.190221 2.966819 3.560964 3.663294 4.268996 4.753503 2.734388 1.107124 5.014440 5.970164 6.057396 6.764446 7.193545 6.773079 7.394553 6.139508 7.447618 6.205445 6.887556 2.817464 3.912495 3.487514 4.741355 5.051770 4.334764 2.538615 3.780101 3.017595 0.000000 5.231305 5.969635 2.192496 3.555254 2.974217 3.666198 4.774011 4.270542 2.743055 1.106828 4.990442 5.133212 4.927341 5.738243 6.450045 6.110517 6.537538 5.836869 6.709769 6.031777 6.473446 3.899983 2.833102 3.493750 4.741176 5.686087 5.035022 3.135071 3.746263 2.478198 1.785126 0.000000 6.169939 7.297054 2.225907 2.792468 2.799117 2.641906 4.298885 4.276786 3.494276 1.103550 4.821641 5.392539 5.669155 6.966198 7.724735 7.573076 8.162359 7.212913 8.408620 7.492873 8.095762 2.884423 2.898512 2.077154 3.686604 4.944022 4.793581 3.789306 4.386433 3.746564 1.783909 1.785393 0.000000 3.753164 6.075535 3.965520 3.546144 3.489317 3.850224 2.268987 2.148106 3.998446 5.498922 1.098088 2.790512 3.905201 5.082791 5.457058 6.330171 7.584010 6.204353 8.556212 7.363396 8.465033 4.434216 4.346607 4.951412 3.654357 2.617441 2.634401 4.652469 3.162603 4.731841 6.035895 6.011141 5.918189 0.000000 3.384341 4.825185 4.355194 4.679775 2.880021 3.809125 4.545033 2.159135 4.891077 5.383827 3.259908 1.111525 2.131933 4.547098 5.785670 6.731501 7.503508 7.184430 8.570473 8.295473 8.934311 5.758123 2.709526 4.512196 3.654672 5.067831 5.334618 5.958786 4.557555 5.010858 6.381907 5.427000 5.503228 3.573084 0.000000 2.640308 4.575607 4.654066 4.853905 3.557360 4.497183 4.178014 2.165677 4.740749 5.991568 2.658426 1.105952 2.161328 3.928689 4.847323 6.005552 6.995231 6.419027 8.169625 7.684754 8.479959 5.935846 3.812828 5.445597 4.314431 4.698024 4.719991 5.726404 4.035252 4.984142 6.822397 6.125345 6.350551 2.450031 1.782488 0.000000 2.116807 2.789438 3.749956 4.874428 2.931027 4.472433 5.061045 2.810255 3.737466 4.474960 4.026521 2.208417 1.105092 2.748041 4.125966 4.712649 5.229293 5.302335 6.192741 6.257702 6.658936 5.891430 2.436598 5.004118 4.932341 5.978320 5.492785 4.819971 3.642296 3.304177 5.396526 4.064407 4.958562 4.541846 2.562933 3.102475 0.000000 2.120864 2.604984 5.245179 6.101606 4.223840 5.624334 5.916792 3.522747 5.138365 6.171786 4.566875 2.200440 1.105060 2.661215 4.096589 5.146825 5.678070 6.003754 6.886100 7.160025 7.551602 7.185735 3.853974 6.292742 5.786990 6.696978 6.357949 6.212385 4.720609 4.814910 7.087514 5.843051 6.608006 4.692453 2.441382 2.539473 1.791564 0.000000 3.162732 2.739419 6.920538 7.925778 6.900898 8.330750 7.398912 6.107446 5.766909 7.871423 6.412655 5.534529 4.450327 2.129336 1.105993 2.168560 2.798036 3.328469 4.149996 4.526847 4.858442 8.792747 6.963179 9.124736 8.747717 8.323371 7.117180 6.331509 5.111956 5.278026 8.289596 7.489536 8.782789 6.224626 6.426471 5.416113 4.873730 4.505899 0.000000 2.406936 3.324252 5.602321 6.424616 5.724389 7.011020 5.764434 4.848957 4.400734 6.724220 4.900352 4.618136 3.900548 2.153412 1.101089 2.178556 3.464650 2.652627 4.630790 4.061589 4.872914 7.247971 6.032618 7.879273 7.414720 6.666872 5.393704 4.911127 3.581204 4.185928 7.075790 6.557711 7.650543 4.700271 5.661333 4.475380 4.391121 4.342678 1.791595 0.000000 4.421389 2.807487 7.262336 8.622689 7.445220 8.967647 8.559845 7.176330 6.123979 7.717936 7.779763 6.725401 5.324212 3.085186 2.756681 2.176866 1.095814 3.435308 2.180027 3.920634 3.445339 9.391281 7.233003 9.506830 9.624224 9.618632 8.310928 6.593581 5.932265 5.238361 8.064525 7.020520 8.644407 7.934770 7.453134 7.011622 5.186715 5.387338 2.688824 3.814125 0.000000 3.915713 4.765162 5.086821 5.962952 5.866356 6.960535 5.552303 5.449266 3.573130 5.934477 5.309842 5.827702 5.242484 3.756379 2.757835 2.178543 3.438342 1.097001 3.918409 2.178505 3.442347 6.489985 6.320982 7.689033 7.604959 6.520340 4.865712 3.542362 3.092090 3.400680 5.916591 5.834338 6.998464 5.410885 6.884306 5.963325 5.329638 5.992580 3.607700 2.397564 4.341891 0.000000 6.365627 5.015223 8.024357 9.472433 8.603566 10.008239 9.653485 8.672076 6.814352 8.095833 9.213363 8.551298 7.225163 5.218345 4.734044 3.447108 2.175200 3.917330 1.095918 3.438619 2.180153 10.022649 8.407065 10.377621 10.845122 10.750297 9.266948 6.950322 6.929424 5.853355 8.163939 7.317193 9.067600 9.536508 9.282208 8.994231 6.823955 7.487697 4.886249 5.595705 2.507381 5.014315 0.000000 6.020423 6.320756 6.115299 7.125966 7.270921 8.247742 7.113617 7.298904 4.648001 6.407758 7.240628 7.857735 7.159323 5.638413 4.733702 3.448313 3.920761 2.177141 3.439734 1.095850 2.180200 7.362901 7.627721 8.732302 9.090827 8.087214 6.352373 4.157686 4.722058 4.278570 6.040475 6.178526 7.504446 7.559151 8.824737 8.196824 6.926964 7.929542 5.447086 4.742613 5.016451 2.503851 4.347415 0.000000 6.998954 6.425914 7.535949 8.833239 8.534622 9.699018 9.053117 8.730053 6.208772 7.505919 8.997765 9.028945 7.986508 6.202640 5.468900 3.939741 3.444989 3.444036 2.182484 2.181130 1.095852 9.139605 8.585631 10.036153 10.618305 10.105692 8.462113 5.937864 6.453585 5.454457 7.239261 6.930328 8.548207 9.390016 9.872906 9.490239 7.564205 8.551839 5.932806 5.948432 4.351155 4.348319 2.513933 2.514697 0.000000 C19H24O2 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 0 260.20209999999986 AuxInfo=1/0/N:9,10,21,19,20,17,18,11,7,12,13,15,6,16,8,4,5,14,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,18.3,20.1/rA:45OO1CCCCCC3CCC3CCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s5;s3;s3;s7s8;s8;s1s12;s1s2;s14;s15;s16;s16;s17;s18;s19s20;s4;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s15;s15;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4750961 0.1804619 0.1510054 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= 15225 NPrTT= 76758 LenC2= 13505 LenP2D= 42577. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 1.11D-03 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 252 252 252 253 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -887.207088903738 -887.224825426456 -0.017736522718 -887.471884591306 -0.247059164851 -886.516985809659 0.954898781647 -887.549546222404 -1.032560412745 -887.640153883275 -0.090607660871 -887.642376489408 -0.002222606133 -887.642603147705 -0.000226658297 -887.642644511138 -0.000041363433 -887.642649807578 -0.000005296440 -887.642885746523 -0.000235938945 -887.642886425062 -0.000000678539 -887.642886195420 0.000000229642 -887.642886752666 -0.000000557246 -887.642886793125 -0.000000040459 -887.642886795826 -0.000000002700 -887.642886796240 -0.000000000415 -887.642886796232 0.000000000009 -887.642886796270 -0.000000000038 -887.642886796 19 8.830292838622e+02 -5.382166979748e+03 1.953101936791e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567073402. IVT= 222376 IEndB= 222376 NGot= 2818572288 MDV= 2260185747 LenX= 2260185747 LenY= 2260118742 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 2818571576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566864177. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 2.85D+02 6.76D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 6.17D+01 2.47D+00. 135 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 3.07D-01 5.23D-02. 135 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 4.93D-05 5.97D-04. 70 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.08D-08 8.97D-06. 3 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 9.21D-13 8.69D-08. 2 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 5.63D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 615 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.458 10.405 206.865 24.955 -6.450 173.470 321.232 9.935 365.524 74.176 -34.934 350.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3655.200S Tue Sep 5 10:30:49 2017 -18.80473 -18.75813 -10.02717 -9.95487 -9.92022 -9.91680 -9.90613 -9.90607 -9.90570 -9.90504 -9.90491 -9.90461 -9.90147 -9.89906 -9.89893 -9.89682 -9.89309 -9.88689 -9.88627 -9.87680 -9.86675 -1.00551 -0.92792 -0.79558 -0.77843 -0.73026 -0.71222 -0.68777 -0.67243 -0.65554 -0.65445 -0.63444 -0.60332 -0.57652 -0.54525 -0.54486 -0.53505 -0.52741 -0.50509 -0.48968 -0.46124 -0.44662 -0.44114 -0.42725 -0.41828 -0.41212 -0.40631 -0.39872 -0.39403 -0.38651 -0.38414 -0.37357 -0.37178 -0.36216 -0.35859 -0.35356 -0.34739 -0.34137 -0.33685 -0.32780 -0.32428 -0.31923 -0.31614 -0.31069 -0.30035 -0.29897 -0.29685 -0.29426 -0.28031 -0.25781 -0.25198 -0.25137 -0.23658 -0.23140 -0.22343 -0.21531 -0.19256 -0.05102 -0.03614 -0.03002 -0.01441 0.05248 0.07869 0.08138 0.08953 0.09341 0.09478 0.10083 0.10703 0.11334 0.11805 0.12295 0.12858 0.13175 0.13511 0.13738 0.13920 0.14198 0.14715 0.14967 0.15379 0.15675 0.15968 0.16313 0.17012 0.17299 0.17770 0.18119 0.18400 0.19127 0.19263 0.20236 0.20511 0.20565 0.21642 0.21859 0.22403 0.22984 0.23474 0.24215 0.24510 0.25586 0.26178 0.27132 0.27381 0.28272 0.28299 0.28845 0.29372 0.29944 0.30739 0.31253 0.31844 0.32674 0.33119 0.33801 0.34123 0.34575 0.34846 0.34879 0.36065 0.37071 0.37140 0.37452 0.38001 0.38826 0.38912 0.39554 0.40176 0.40780 0.41111 0.42003 0.43234 0.43670 0.44002 0.44157 0.45068 0.45397 0.46075 0.47259 0.47603 0.47878 0.48192 0.49575 0.50089 0.52011 0.52768 0.53179 0.54010 0.54616 0.55696 0.56958 0.58490 0.60322 0.61449 0.61887 0.63381 0.63826 0.64730 0.64912 0.67863 0.68553 0.69750 0.70287 0.72500 0.74228 0.77168 0.78449 0.80707 0.82232 0.84361 0.86175 0.87767 0.88513 0.89604 0.91157 0.92155 0.92829 0.94363 0.94649 0.96020 0.97620 0.99546 0.99911 1.01855 1.03511 1.04440 1.05328 1.06342 1.08105 1.08879 1.10604 1.12698 1.13042 1.13531 1.13733 1.14848 1.16373 1.17316 1.17983 1.19447 1.20815 1.23764 1.24205 1.26859 1.27254 1.29512 1.32596 1.33119 1.35479 1.39303 1.40620 1.42106 1.49401 1.53422 1.65827 1.74978 22.28997 22.41877 22.44035 22.52669 22.54405 22.55660 22.56236 22.59662 22.63169 22.64002 22.64890 22.65781 22.66579 22.67741 22.68000 22.70235 22.72400 22.75780 22.77868 41.50864 41.54015 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 O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.258995 -0.244875 0.355569 -0.220377 -0.421735 -0.548527 -0.440929 0.633870 -0.759125 -0.772063 -0.482770 -0.641067 -0.265349 0.300532 -0.662716 0.440507 -0.358768 -0.382735 -0.223871 -0.230678 -0.243019 0.238046 0.228682 0.220328 0.238176 0.209104 0.211914 0.200433 0.246430 0.212009 0.213102 0.213574 0.224282 0.221659 0.205977 0.231386 0.235055 0.236031 0.240453 0.238646 0.255367 0.224882 0.226171 0.227426 0.227990 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C C C C C C C C C -0.258995 -0.244875 0.355569 0.017669 -0.193054 -0.090023 -0.019911 0.633870 -0.100254 -0.121106 -0.261111 -0.203703 0.205737 0.300532 -0.183617 0.440507 -0.103401 -0.157852 0.002300 -0.003252 -0.015029 0.00000 5.49271058e-01 -2.94861572e-01 3.99653291e-01 2.10457784e+02 1.04052420e+01 2.06864792e+02 2.49546711e+01 -6.44964927e+00 1.73469938e+02 -6.2275 -0.0004 -0.0003 0.0004 1.8593 7.6614 9.6882 13.1753 25.6597 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 6.3898 13.1461 24.4328 28.9166 42.5160 81.0405 98.3816 132.0751 150.7013 176.5570 187.1510 204.6266 212.1454 246.2690 250.8038 298.7244 306.2152 326.9186 366.8113 377.5600 392.2146 402.8239 405.2445 439.1814 456.2377 467.4516 482.6618 520.1078 589.8183 598.2794 614.9747 618.8155 672.7759 696.4135 710.7645 755.7400 762.8104 774.7826 803.3107 808.5087 832.2108 845.8897 851.5506 881.8242 897.8505 911.5427 923.7902 934.1007 939.7352 945.1923 953.0110 962.1766 966.3833 974.9906 989.7497 991.6726 994.6041 1001.6689 1027.7284 1045.6665 1054.8890 1072.4712 1076.5900 1083.9054 1095.0531 1106.3846 1127.3217 1163.1318 1172.1001 1187.1463 1188.1175 1189.5467 1204.0056 1205.1661 1220.3017 1221.3611 1228.3063 1230.3043 1249.7902 1263.4311 1291.1153 1301.6351 1329.8310 1332.2794 1336.8524 1342.9286 1362.8921 1377.2907 1383.7260 1393.1775 1440.7823 1442.4988 1452.7612 1455.9410 1458.7753 1469.1077 1472.2048 1473.7518 1483.5704 1485.2586 1491.3885 1594.6113 1611.1330 1634.1854 1674.5294 2952.6249 2957.3431 2967.0952 2971.4886 2992.7964 3008.0333 3013.3461 3019.5626 3023.5743 3036.7823 3040.5580 3047.5557 3055.9302 3074.3982 3076.7891 3095.1262 3097.6917 3100.1575 3111.4579 3118.9940 3126.3042 3138.5358 3149.2688 3163.8599 4.1266 5.8753 3.7877 4.7555 3.7448 5.8439 3.8590 4.5085 1.0753 3.8205 2.3991 2.2431 1.4786 3.1902 3.4376 4.1408 2.0416 1.9814 2.4568 2.4854 2.2267 2.8074 2.6831 2.7916 2.9390 3.2708 3.1779 5.0389 3.8305 3.9718 4.8548 5.1069 2.8249 3.5690 1.8138 2.3831 2.6353 2.4025 1.4417 2.4429 3.4766 2.6404 1.2488 2.3717 2.6152 2.1373 2.0323 1.9805 1.5435 1.8737 1.8799 1.9798 1.9226 1.3969 4.0716 2.7289 1.3761 1.4277 2.2300 2.2660 2.0180 1.2155 1.7377 1.7562 1.3769 1.7350 1.5117 1.5223 1.0547 1.7613 1.2196 1.1386 1.8116 2.5806 1.6146 1.6886 1.9297 1.3480 1.4824 2.1784 1.5679 1.7518 1.6058 1.2913 1.8189 1.6299 1.4551 1.2157 7.5826 1.2061 2.0813 1.1014 1.0810 1.1261 1.0617 1.0588 1.0789 1.0754 2.2080 1.0642 1.0565 6.1479 6.1765 9.5960 6.9342 1.0598 1.0647 1.0374 1.0377 1.0998 1.0584 1.0625 1.0703 1.0875 1.0796 1.0945 1.0985 1.0979 1.1073 1.0985 1.0960 1.0992 1.1063 1.0928 1.0859 1.0872 1.0921 1.0963 1.1016 0.0001 0.0006 0.0013 0.0023 0.0040 0.0226 0.0220 0.0463 0.0144 0.0702 0.0495 0.0553 0.0392 0.1140 0.1274 0.2177 0.1128 0.1248 0.1948 0.2087 0.2018 0.2684 0.2596 0.3172 0.3604 0.4211 0.4362 0.8031 0.7851 0.8376 1.0818 1.1522 0.7533 1.0198 0.5399 0.8019 0.9035 0.8497 0.5481 0.9409 1.4186 1.1131 0.5335 1.0866 1.2421 1.0463 1.0219 1.0182 0.8031 0.9862 1.0059 1.0799 1.0579 0.7824 2.3500 1.5811 0.8020 0.8440 1.3878 1.4598 1.3231 0.8237 1.1867 1.2157 0.9728 1.2513 1.1319 1.2134 0.8537 1.4625 1.0144 0.9493 1.5473 2.2083 1.4166 1.4841 1.7154 1.2022 1.3643 2.0488 1.5399 1.7487 1.6732 1.3504 1.9152 1.7319 1.5924 1.3587 8.5540 1.3793 2.5456 1.3503 1.3442 1.4064 1.3311 1.3464 1.3778 1.3761 2.8633 1.3832 1.3845 9.2105 9.4462 15.0988 11.4559 5.4436 5.4865 5.3808 5.3986 5.8039 5.6422 5.6843 5.7496 5.8574 5.8659 5.9617 6.0109 6.0410 6.1665 6.1267 6.1859 6.2143 6.2648 6.2334 6.2240 6.2604 6.3384 6.4060 6.4969 0.1377 0.7589 0.1357 0.5392 0.1194 1.0904 0.6706 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