Gaussian 09 GINC-KIMIK2133 CBGUSER 000051176 EM64L-G09RevD.01 16-May-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 308.20359999999977 0 1 AuxInfo=1/0/N:14,22,23,24,9,18,17,10,11,12,13,7,8,16,19,20,21,15,5,6,1,2,3,4/E:(2,3)(6,7)(8,9)(10,11)(12,13)(15,16)(22,23)/CRV:6.3,7.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:50O1OOONNCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s5s7;s5s8;s6s7;s6s8;s5;s1s6;s15;s16;s16;s2s18;s3s17;s4s19s20;s2;s3;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5256.inp" -scrdir="/scratch/" chk=000051176.chk nprocshared=8 mem=31GB #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 000051176 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 20 22 22 22 23 23 23 24 24 24 15 19 22 20 23 21 24 10 11 14 12 13 15 9 10 12 25 9 11 13 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 17 18 20 40 19 41 21 21 42 43 44 45 46 47 48 49 50 1.2298 1.3624 1.4261 1.3624 1.4262 1.3635 1.4256 1.4701 1.4701 1.4601 1.4675 1.474 1.3991 1.5287 1.5448 1.5395 1.0968 1.5285 1.5449 1.5408 1.0969 1.0967 1.0967 1.0972 1.0985 1.0983 1.0973 1.097 1.0954 1.0926 1.097 1.0956 1.0956 1.0958 1.467 1.3925 1.3926 1.3948 1.085 1.3949 1.0875 1.395 1.3949 1.0934 1.0945 1.0946 1.0954 1.0954 1.095 1.0936 1.0956 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 19 20 21 10 10 11 12 12 13 9 9 9 10 10 12 9 9 9 11 11 13 7 7 7 8 8 27 5 5 5 7 7 29 5 5 5 8 8 31 6 6 6 7 7 33 6 6 6 8 8 35 5 5 5 37 37 38 1 1 6 15 15 17 16 16 20 16 16 19 2 2 18 3 3 17 4 4 19 2 2 2 42 42 43 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 23 24 11 14 14 13 15 15 10 12 25 12 25 25 11 13 26 13 26 26 8 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 37 38 39 38 39 39 6 16 16 17 18 18 20 40 40 19 41 41 18 21 21 17 21 21 19 20 20 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 117.0231 117.0234 116.9911 112.1066 111.187 111.1549 116.2669 118.8396 124.7288 109.2221 109.1839 109.1986 112.4288 108.3439 108.412 109.1994 109.448 109.1814 112.2295 108.3371 108.3939 107.5191 110.463 110.6985 110.467 110.6791 107.043 112.7455 109.4056 110.1755 108.5815 108.7308 107.0267 112.6836 110.1967 109.3943 108.7653 108.5943 107.0348 112.9519 106.4659 110.3846 109.8016 110.0202 106.9881 112.7706 111.6109 106.2121 109.4723 109.6664 106.8839 110.565 110.5622 112.1664 106.6229 108.3739 108.3558 125.8309 116.2056 117.9627 119.834 119.8373 120.3286 119.8341 116.7031 123.4629 119.8437 120.3114 119.8449 119.4486 120.5645 119.9868 119.4506 120.5404 120.009 120.0028 119.9994 119.9978 108.253 110.7075 110.4912 108.6218 108.6412 110.0608 111.6138 111.6453 107.0948 112.414 106.8439 106.8432 110.0487 112.2085 107.9159 110.3887 108.0057 108.132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 19 19 19 23 23 20 20 20 24 24 21 21 21 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 10 10 10 12 12 12 25 25 25 9 9 9 12 12 12 25 25 25 9 9 9 10 10 10 25 25 25 11 11 11 13 13 13 26 26 26 9 9 9 13 13 13 26 26 26 9 9 9 11 11 11 26 26 26 1 1 6 6 15 15 18 18 15 15 17 17 16 16 40 40 16 16 41 41 2 2 18 18 3 3 17 17 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 19 19 22 22 22 20 20 23 23 23 21 21 24 24 24 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 21 18 21 42 43 44 17 21 45 46 47 19 20 48 49 50 7 29 30 7 29 30 8 31 32 8 31 32 37 38 39 37 38 39 7 33 34 7 33 34 8 35 36 8 35 36 1 16 1 16 8 27 28 8 27 28 8 27 28 5 29 30 5 29 30 5 29 30 6 33 34 6 33 34 6 33 34 7 27 28 7 27 28 7 27 28 5 31 32 5 31 32 5 31 32 6 35 36 6 35 36 6 35 36 17 18 17 18 20 40 20 40 19 41 19 41 3 21 3 21 2 21 2 21 4 20 4 20 4 19 4 19 89.9092 -89.999 179.5861 60.6303 -61.5609 -0.002 -179.9957 63.4067 -63.3543 -179.9819 119.9409 -59.9967 95.9922 -27.3451 -146.375 -52.724 -173.6559 68.945 -177.8383 61.2298 -56.1693 52.7986 -68.8872 173.6981 177.9307 56.2449 -61.1699 -58.295 -176.1392 62.7955 176.0593 58.215 -62.8503 45.7863 -74.7969 169.4272 -138.6557 100.7611 -15.0148 -45.3745 -169.0955 74.768 139.3607 15.6397 -100.4968 0.0042 179.6816 175.1564 -5.1662 -60.5583 60.0497 178.4354 62.749 -176.643 -58.2573 -178.8746 -58.2666 60.1191 57.3119 178.7129 -65.1713 -64.0471 57.3539 173.4697 176.1614 -62.4376 53.6782 -54.1703 64.4912 -178.0119 67.2105 -174.128 -56.6311 -173.0375 -54.376 63.1208 60.6528 -59.9527 -178.3287 -62.5631 176.8313 58.4553 178.9377 58.3322 -60.0438 -57.4886 65.0048 -178.8441 64.0576 -173.449 -57.2979 -176.3006 -53.8073 62.3439 53.4943 178.3898 -64.6418 -67.9095 56.986 173.9544 172.4819 -62.6226 54.3458 89.7103 -90.2733 -89.9982 90.0182 -179.9727 0.0242 0.0109 -179.9923 179.9792 -0.0632 -0.0044 179.9533 179.9905 -0.0157 -0.006 179.9877 -179.9061 0.0027 0.1361 -179.9551 -0.0374 179.9002 -179.9452 -0.0076 -0.0546 -179.9922 179.9517 0.0141 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 289 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16800 LenP2D= 52168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.81D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 192 out of a maximum of 289 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00395 0.00458 0.00488 0.00588 0.00783 0.00878 0.00908 0.00985 0.01116 0.01264 0.01400 0.01669 0.01732 0.01894 0.01944 0.02039 0.02127 0.02222 0.02229 0.02303 0.02375 0.02815 0.02904 0.03044 0.03389 0.03752 0.03818 0.04271 0.04356 0.04718 0.04807 0.04855 0.04993 0.05424 0.05515 0.05632 0.05681 0.05928 0.06443 0.06801 0.07037 0.07122 0.07405 0.07505 0.08154 0.08487 0.08551 0.09290 0.09386 0.09459 0.09623 0.09734 0.09842 0.10058 0.10227 0.10567 0.10641 0.10750 0.10832 0.13752 0.14929 0.15219 0.15604 0.15815 0.15911 0.15966 0.15980 0.16017 0.16035 0.16098 0.16132 0.16229 0.16462 0.16498 0.16720 0.17286 0.18405 0.19477 0.20581 0.22084 0.22994 0.23661 0.23846 0.24403 0.24823 0.25093 0.25771 0.26238 0.27188 0.27490 0.27592 0.28131 0.28255 0.29725 0.30870 0.31516 0.33406 0.33641 0.33684 0.33814 0.33845 0.33984 0.33990 0.34019 0.34035 0.34045 0.34081 0.34099 0.34107 0.34135 0.34174 0.34179 0.34185 0.34198 0.34267 0.34279 0.34334 0.34385 0.34446 0.34513 0.34600 0.34929 0.35113 0.35237 0.35654 0.36581 0.37416 0.37501 0.39520 0.40273 0.41011 0.42231 0.44485 0.45213 0.45442 0.46807 0.47686 0.49293 0.50356 0.54294 0.55627 0.62469 0.69294 RFO step: Lambda=-2.51078923D-07. 1 2 3 0.00186335 0.00000278 0.00000000 0.00000258 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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1.88250 1.86316 1.86374 1.93402 1.93002 1.92658 1.93398 1.87629 1.96052 1.88287 1.94301 1.91807 1.88341 1.87419 1.94875 1.95202 1.88688 1.88367 1.92391 1.86709 1.97003 1.89587 1.86508 1.89360 1.94004 1.89767 1.97234 1.90241 1.90755 1.91424 1.88505 1.88004 1.91356 1.91618 1.97808 1.88682 1.88445 1.88230 2.12581 2.08170 2.07537 2.04252 2.14644 2.08980 2.09328 2.05976 2.13006 2.10661 2.12474 2.05089 1.99398 2.19087 2.09738 2.15969 2.01151 2.11174 2.08026 2.13159 2.06668 1.82229 1.94003 1.93732 1.93594 1.91390 1.91293 1.93802 1.94354 1.83396 1.91109 1.91784 1.91822 1.92993 1.92685 1.83361 1.92246 1.93007 1.91931 2.65747 -0.53109 -2.89191 1.30292 -0.83106 0.02801 -3.09017 1.03540 -1.09918 3.10804 2.17363 -1.07320 1.05768 -1.07428 3.14045 -0.89846 -3.01507 1.21600 3.11349 0.99689 -1.05523 0.91966 -1.19323 3.03886 -3.09549 1.07481 -0.97629 -0.97163 -3.04204 1.13520 3.03392 0.96350 -1.14244 0.82842 -1.27237 2.96631 -2.05586 2.12654 0.08203 -0.80105 -2.93413 1.29849 2.06210 -0.07098 -2.12155 0.05403 -3.06060 -2.80360 0.36496 -1.07210 1.02675 3.10554 1.10135 -3.08298 -1.00419 -3.13342 -1.03457 1.04422 0.97849 3.07480 -1.16982 -1.14791 0.94840 2.98697 3.06640 -1.12048 0.91809 -0.97978 1.12231 -3.07513 1.14961 -3.03149 -0.94575 -3.06010 -0.95802 1.12773 1.09494 -1.00868 -3.08524 -1.08111 3.09845 1.02190 -3.12841 1.05116 -1.02540 -1.02353 1.12865 -3.12114 1.11546 -3.01555 -0.98215 -3.10828 -0.95610 1.07730 0.93254 3.05898 -1.17981 -1.19624 0.93020 2.97460 3.01631 -1.14044 0.90396 0.68073 -2.35937 -2.48714 0.75595 -3.08266 0.04457 -0.03911 3.08812 3.05027 -0.04324 0.01281 -3.08070 -3.08650 0.03039 0.07006 -3.09623 3.11997 0.02259 -0.06773 3.11807 -0.08278 -3.12306 3.00928 -0.03099 0.08643 3.12357 -3.03245 0.00468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000020 0.009918 0.001863 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.552310e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 19 20 22 22 22 23 23 23 24 24 24 15 19 22 20 23 21 24 10 11 14 12 13 15 9 10 12 25 9 11 13 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 17 18 20 40 19 41 21 21 42 43 44 45 46 47 48 49 50 1.2772 1.402 1.4734 1.407 1.4661 1.4082 1.4796 1.4805 1.4778 1.4702 1.4814 1.4814 1.3931 1.5471 1.5489 1.5504 1.1083 1.5463 1.5475 1.5566 1.1085 1.1076 1.1079 1.1066 1.1253 1.1256 1.1079 1.1109 1.1022 1.1001 1.1114 1.1049 1.1055 1.1217 1.5093 1.4166 1.4086 1.4076 1.0925 1.4174 1.0937 1.4239 1.4322 1.1016 1.1009 1.1073 1.1068 1.1067 1.1001 1.1016 1.1084 1.1009 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 19 20 21 10 10 11 12 12 13 9 9 9 10 10 12 9 9 9 11 11 13 7 7 7 8 8 27 5 5 5 7 7 29 5 5 5 8 8 31 6 6 6 7 7 33 6 6 6 8 8 35 5 5 5 37 37 38 1 1 6 15 15 17 16 16 20 16 16 19 2 2 18 3 3 17 4 4 19 2 2 2 42 42 43 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 22 23 24 11 14 14 13 15 15 10 12 25 12 25 25 11 13 26 13 26 26 8 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 8 35 36 35 36 36 37 38 39 38 39 39 6 16 16 17 18 18 20 40 40 19 41 41 18 21 21 17 21 21 19 20 20 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 120.5427 117.1683 117.1299 113.6945 112.5932 112.9548 115.489 117.69 124.9704 109.2794 108.9541 110.1419 113.4975 107.6898 107.236 108.79 109.8561 110.127 113.4003 107.8664 106.7505 106.7813 110.8177 110.5827 110.3733 110.8156 107.5041 112.3374 107.8867 111.3212 109.882 107.9142 107.3865 111.6569 111.8397 108.1122 107.9253 110.2401 106.9681 112.8715 108.6247 106.8736 108.4819 111.1553 108.7348 113.008 109.0077 109.2881 109.6696 108.0082 107.7212 109.6425 109.79 113.3274 108.1057 107.9728 107.8514 121.7925 119.2797 118.9104 117.0471 122.9587 119.7358 119.9379 118.0114 122.0455 120.6987 121.7419 117.5049 114.25 125.5253 120.1712 123.744 115.2496 120.9925 119.1929 122.1275 118.4133 104.4107 111.152 111.0048 110.9175 109.6639 109.5989 111.036 111.3544 105.0747 109.5125 109.8801 109.9034 110.5722 110.4161 105.0575 110.1368 110.5941 109.9612 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 22 22 19 19 19 23 23 20 20 20 24 24 21 21 21 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 13 13 10 10 10 12 12 12 25 25 25 9 9 9 12 12 12 25 25 25 9 9 9 10 10 10 25 25 25 11 11 11 13 13 13 26 26 26 9 9 9 13 13 13 26 26 26 9 9 9 11 11 11 26 26 26 1 1 6 6 15 15 18 18 15 15 17 17 16 16 40 40 16 16 41 41 2 2 18 18 3 3 17 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 19 19 22 22 22 20 20 23 23 23 21 21 24 24 24 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 21 21 21 18 21 42 43 44 17 21 45 46 47 19 20 48 49 50 7 29 30 7 29 30 8 31 32 8 31 32 37 38 39 37 38 39 7 33 34 7 33 34 8 35 36 8 35 36 1 16 1 16 8 27 28 8 27 28 8 27 28 5 29 30 5 29 30 5 29 30 6 33 34 6 33 34 6 33 34 7 27 28 7 27 28 7 27 28 5 31 32 5 31 32 5 31 32 6 35 36 6 35 36 6 35 36 17 18 17 18 20 40 20 40 19 41 19 41 3 21 3 21 2 21 2 21 4 20 4 20 4 19 4 152.3003 -30.3725 -165.6347 74.7174 -47.5469 1.486 -177.1672 59.4409 -62.8763 178.1854 124.5672 -61.4578 60.8544 -61.2902 180.1971 -51.4558 -172.7181 69.6992 178.4589 57.1966 -60.3861 52.6926 -68.3648 174.1265 -177.403 61.5396 -55.9691 -55.6891 -174.3166 65.0221 173.8491 55.2216 -65.4397 47.5117 -72.835 170.0093 -117.7878 121.8655 4.7097 -45.9157 -168.1278 74.3794 118.1692 -4.0429 -121.5357 3.1344 -175.3345 -160.633 20.898 -61.4176 58.826 177.9371 63.1058 -176.6507 -57.5395 -179.5286 -59.2851 59.826 56.0416 176.1537 -67.0479 -65.7814 54.3307 171.129 175.6767 -64.2112 52.5871 -56.1805 64.2479 -176.2489 65.8236 -173.748 -54.2448 -175.3735 -54.945 64.5581 62.7454 -57.7829 -176.7583 -61.9278 177.5438 58.5685 -179.231 60.2407 -58.7346 -58.6623 64.6452 -178.8554 63.8966 -172.7959 -56.2965 -178.1056 -54.7981 61.7013 53.4243 175.265 -67.5995 -68.5425 53.2982 170.4337 172.8144 -65.3448 51.7907 38.9577 -135.1778 -142.5343 43.3302 -176.5797 2.607 -2.246 176.9407 174.7331 -2.5164 0.7489 -176.5006 -176.8393 1.7396 4.0078 -177.4132 178.7605 1.2765 -3.8765 178.6395 -4.747 -178.9466 172.4341 -1.7655 4.9411 178.9612 -173.7524 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:14,22,23,24,9,18,17,10,11,12,13,7,8,16,19,20,21,15,5,6,1,2,3,4/E:(2,3)(6,7)(8,9)(10,11)(12,13)(15,16)(22,23)/CRV:6.3,7.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:50O1OOONNCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s5s7;s5s8;s6s7;s6s8;s5;s1s6;s15;s16;s16;s2s18;s3s17;s4s19s20;s2;s3;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.449839 0.000000 5.445234 4.788895 0.000000 6.256374 2.769626 2.768935 0.000000 4.207427 7.607819 5.611566 7.442055 0.000000 2.341826 5.575649 5.574942 6.392725 2.891163 0.000000 4.166403 8.036843 7.452484 8.691559 2.510778 2.507059 0.000000 4.781121 6.827271 6.221198 7.229841 2.509877 2.510977 2.465707 0.000000 5.074836 7.907272 7.545494 8.575298 2.941783 2.908528 1.528661 1.528469 0.000000 4.387833 8.461843 6.949358 8.639418 1.470136 3.109066 1.544832 2.898108 2.505650 0.000000 4.971456 7.338182 5.627083 7.186759 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2.486784 3.515805 4.323641 4.323031 5.612984 6.093997 6.774339 4.951701 2.515667 4.349391 3.808055 4.869675 5.074580 3.784638 2.568065 3.859893 4.177117 0.000000 4.393468 4.890793 7.141906 6.852254 4.121020 2.125469 3.439213 2.174371 2.818360 4.404247 3.523999 2.883339 1.111438 5.497767 3.265436 3.656572 4.961144 3.414667 4.591495 5.819538 5.686219 6.340172 7.680979 8.109191 4.275512 2.404757 3.804357 2.606324 5.092864 5.161954 4.326935 3.782302 2.799581 3.861526 1.786054 0.000000 4.011382 8.363341 6.231941 8.142255 2.115274 4.476812 4.116430 4.613746 4.925304 2.675401 3.405409 4.573445 5.001899 1.104851 4.224121 4.922339 4.713986 6.198589 7.122413 5.847041 6.981041 9.609467 5.486800 8.924038 4.759507 5.509447 5.114880 5.958501 2.404714 3.056612 3.797192 3.643538 5.674907 4.412707 5.117031 6.070406 0.000000 4.560719 7.498360 5.473490 7.129514 2.117608 4.502744 4.629981 4.110206 4.925471 3.406470 2.679476 5.054517 4.548363 1.105476 4.305429 4.535905 4.251257 5.613444 6.325490 5.119114 6.114471 8.718780 4.944478 8.056953 5.516322 4.755508 5.105581 5.960465 3.646152 3.778759 3.078456 2.403855 6.104998 5.208503 4.346830 5.648316 1.789390 0.000000 5.364964 8.933048 7.238140 8.857339 2.173902 5.095146 4.249146 4.254840 4.574757 2.811849 2.819816 5.163639 5.146978 1.121684 5.242377 5.862196 5.812989 6.934667 7.828683 6.822025 7.783730 10.241217 6.632001 9.818150 4.882395 4.907615 4.410664 5.682079 3.132061 2.636569 2.666159 3.130492 6.173006 5.335390 5.282350 6.166963 1.801021 1.800136 0.000000 2.618420 5.321110 2.780560 4.672284 4.121663 3.885930 5.601719 5.374525 6.263640 5.059000 4.843378 4.890562 4.589902 4.160114 2.643953 2.157342 1.092514 3.419194 3.926322 2.192477 3.472888 6.282385 2.563419 5.217325 6.503768 6.158397 7.022695 6.922817 4.832702 6.037581 5.847897 4.460022 5.773820 4.651554 4.137820 5.485860 3.947675 3.757964 5.259530 0.000000 3.920349 2.518354 5.314672 4.592587 5.320441 2.905647 5.341708 4.357593 5.273831 5.941104 5.106197 4.205159 2.830253 6.371755 2.825585 2.191169 3.446736 1.093666 2.153343 3.910914 3.435608 3.902293 6.186548 5.685730 6.229888 4.688888 6.305560 5.242180 6.262850 6.944681 6.153342 4.886957 4.290165 4.654216 2.419812 2.751802 6.701285 6.195488 7.326225 4.334747 0.000000 7.769606 2.047494 6.397463 3.906296 9.230203 7.168071 9.573791 8.154409 9.277272 10.091303 8.787598 8.477657 6.812040 10.029559 6.853841 5.654677 6.132910 4.333561 3.338241 5.486394 4.096907 1.101600 7.800386 4.605794 10.475917 8.095223 10.217609 9.139108 10.426087 11.054782 9.730610 8.212548 8.449604 8.875188 6.076040 6.544104 10.405615 9.523891 10.967964 7.214931 4.278029 0.000000 7.658921 2.133858 5.123723 2.389836 8.870842 7.284503 9.688157 8.138304 9.434145 9.931566 8.460447 8.713331 6.917231 9.432010 6.776648 5.365320 5.453725 4.266030 2.920760 4.487490 3.067313 1.100877 6.580222 3.150503 10.683605 8.104546 10.307766 9.504032 10.241555 10.871660 9.382637 7.709443 8.911729 9.063061 5.991167 6.922893 9.806281 8.763396 10.357481 6.506207 4.628264 1.814220 0.000000 6.960907 2.136956 5.119144 2.872701 8.878317 6.908178 9.421162 8.282671 9.397157 9.762593 8.704065 8.231900 6.872670 9.523295 6.258762 4.958679 5.137001 3.891220 2.740822 4.348802 3.066207 1.107312 6.502468 3.187706 10.329774 8.441443 10.377930 9.404377 9.922537 10.794145 9.731868 8.109735 8.355372 8.422120 6.112051 6.835218 9.732453 8.989111 10.542582 6.155073 4.192180 1.805714 1.804402 0.000000 4.917611 6.421310 2.130618 4.716015 5.300345 5.944185 7.371084 6.778045 7.857847 6.498922 5.852018 6.974200 6.300264 4.735534 4.882005 4.155538 2.827259 5.113763 5.093108 2.756562 4.078499 7.120106 1.106792 5.042859 8.311470 7.380831 8.417337 8.658387 6.335561 7.254841 6.630171 5.167289 7.928751 6.812540 5.629436 7.266145 4.588825 3.916122 5.609914 2.369155 6.150023 8.167669 6.976350 7.046925 0.000000 4.634231 6.496658 2.134468 4.806437 6.167978 6.208616 7.842793 7.630052 8.556105 7.124478 6.924908 7.156524 6.883645 5.790637 4.911014 4.224352 2.859055 5.189208 5.156019 2.785830 4.127805 7.034652 1.106672 4.727278 8.690011 8.352627 9.252815 9.252025 6.747744 8.008887 7.826345 6.398634 8.032539 6.775055 6.313008 7.753620 5.391179 5.208006 6.770556 2.336771 6.220982 8.090814 7.044414 6.686035 1.807746 0.000000 6.206299 6.956220 2.049090 4.653215 7.085778 7.443066 9.059244 8.466361 9.573806 8.242611 7.620752 8.517242 7.840229 6.519261 6.259192 5.345545 3.935286 6.094296 5.732223 3.329866 4.445813 7.307502 1.100104 4.452698 9.983116 9.030468 10.182060 10.318817 8.003537 9.026242 8.412555 6.890654 9.413607 8.276801 7.096974 8.724113 6.289446 5.700876 7.367478 3.656816 7.182564 8.405353 7.040561 7.059351 1.806462 1.806621 0.000000 6.895065 4.821579 2.248903 2.132617 8.466324 7.689584 9.932148 8.948769 10.195757 9.616664 8.635188 9.020852 7.883931 8.452201 6.580395 5.194771 4.232324 5.129276 4.089574 2.893262 2.769372 4.556277 3.432708 1.101609 10.918670 9.310571 11.011487 10.640587 9.560087 10.570710 9.590010 7.832217 9.616417 8.954855 6.979075 8.415437 8.452655 7.658280 9.433554 4.781326 6.108283 5.623929 4.187343 4.146204 4.295120 3.875116 3.457668 0.000000 7.027852 3.947673 3.538273 2.135847 9.020612 7.653036 10.086088 9.120852 10.302767 10.044357 9.112492 8.983794 7.849061 9.281510 6.629598 5.234515 4.686079 4.782677 3.610822 3.501403 2.773248 3.320105 4.836829 1.108427 11.032862 9.442644 11.221782 10.566924 10.020619 11.070136 10.137565 8.399342 9.387810 8.954795 7.001013 8.160410 9.313052 8.603468 10.318664 5.453909 5.558919 4.285241 3.184019 2.625872 5.659334 5.047783 5.091626 1.811872 0.000000 8.156741 4.583778 3.778436 2.060933 9.550110 8.568498 10.908451 9.626664 10.960447 10.742371 9.474940 9.982461 8.523275 9.664724 7.634909 6.151828 5.473902 5.688859 4.370791 4.095774 3.341079 3.861922 5.092405 1.100929 11.928229 9.806517 11.782405 11.295550 10.823145 11.684560 10.398550 8.606861 10.457090 10.063960 7.542384 8.887484 9.816131 8.832299 10.610008 6.221105 6.507867 4.793191 3.187629 3.599350 5.812002 5.636193 5.089019 1.810739 1.809374 0.000000 0.4207863 0.1367943 0.1184620 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= 285 285 285 285 285 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16603 LenP2D= 51335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.33D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 285 285 285 285 285 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1109.98467487591 -1109.94994090123 0.034733974679 -1110.21512353599 -0.265182634766 -1110.14722888454 0.067894651451 -1110.36740933805 -0.220180453505 -1110.38809347103 -0.020684132981 -1110.39004664271 -0.001953171684 -1110.39069941764 -0.000652774923 -1110.39072549963 -0.000026081998 -1110.39073018147 -0.000004681840 -1110.39093603877 -0.000205857298 -1110.39093668619 -0.000000647417 -1110.39093655493 0.000000131259 -1110.39093689726 -0.000000342331 -1110.39093692470 -0.000000027444 -1110.39093692665 -0.000000001950 -1110.39093692693 -0.000000000274 -1110.39093692692 0.000000000010 -1110.39093692695 -0.000000000035 -1110.39093693 19 1.106686701349e+03 -7.071359226472e+03 2.614725427881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855293. IVT= 278530 IEndB= 278530 NGot= 4160749568 MDV= 3245471008 LenX= 3245471008 LenY= 3245385303 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15390342e+00 -9.58340890e-01 -2.72769108e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 7 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 1 -0.019874311 0.016174598 0.063162224 0.008184087 0.016252514 -0.032414743 0.029094438 -0.018554203 -0.012112354 0.015825326 0.011555515 -0.026105831 0.006243130 0.002658020 0.002871111 0.010681329 -0.006069213 0.014502706 0.003854375 -0.003679560 -0.000633829 0.000280292 -0.003066558 0.004704615 -0.003635945 0.000144863 -0.002532764 0.004513492 0.009720708 0.004073728 0.007002376 0.008317669 -0.000262853 -0.002114096 0.001535359 -0.000114695 -0.000377439 0.001514988 0.002698875 0.007978709 0.001622826 0.006207520 -0.009859909 -0.007924506 -0.049040039 0.005419439 0.000281693 -0.019201398 -0.011785832 0.004990144 0.005166551 -0.005070184 0.009716118 0.000254304 -0.012445497 -0.002314732 0.009307538 -0.028894224 0.004476703 0.012023152 0.003103488 -0.007745723 0.001138893 0.010350428 0.004829175 0.007884967 -0.000914730 -0.020776347 0.002433202 0.016448965 -0.013841610 0.006994965 -0.004792604 0.002693721 0.004656543 0.003228862 -0.000584231 -0.006408746 -0.005505109 -0.003277082 -0.003075361 0.000150101 0.006843511 -0.002011328 0.001320439 -0.002526177 0.006414873 -0.014590529 -0.004703059 -0.005344865 -0.011454558 -0.006118522 -0.009844079 0.005755015 -0.004684452 0.000215867 -0.006720405 0.010079354 -0.001074140 0.005946734 -0.001657307 0.004886597 0.006263376 -0.002673684 0.003634788 -0.001027561 0.007452979 -0.009584494 -0.001887339 0.000791561 0.006208154 0.005419557 -0.002868030 -0.003864515 -0.011736527 -0.009086653 -0.005612114 -0.001764505 -0.004991166 0.000135000 0.000552596 0.005310560 -0.001063996 0.001806643 0.002734504 -0.004826025 0.005755992 -0.005607894 0.005669007 -0.002851085 0.003781412 0.009278113 -0.008870761 0.003206344 -0.000528266 -0.005937832 0.003609043 0.006083498 0.005504629 -0.003276621 -0.002301863 -0.002226835 -0.007638061 0.003032155 -0.002466751 0.000054340 0.007639909 0.006120749 0.003317168 -0.003320560 0.063162224 0.010754442 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1110.42569775634 -1110.42570965014 -0.000011893796 -1110.42570888218 0.000000767962 -1110.42570976637 -0.000000884193 -1110.42570982112 -0.000000054747 -1110.42570982606 -0.000000004941 -1110.42570982666 -0.000000000604 -1110.42570982673 -0.000000000063 -1110.42570982670 0.000000000023 -1110.42570983 9 1.105053214916e+03 -6.995877281338e+03 2.578350868924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855293. IVT= 278530 IEndB= 278530 NGot= 4160749568 MDV= 3245471008 LenX= 3245471008 LenY= 3245385303 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794061 -18.780300 -18.778623 -18.710446 -14.014376 -13.980894 -9.979646 -9.963714 -9.960603 -9.956855 -9.950403 -9.936163 -9.935755 -9.925674 -9.915792 -9.914937 -9.912744 -9.910718 -9.906625 -9.905471 -9.903736 -9.896492 -9.896255 -9.894168 -0.973056 -0.958049 -0.941282 -0.923472 -0.848149 -0.827767 -0.772782 -0.732090 -0.707458 -0.691053 -0.685097 -0.645586 -0.634207 -0.629048 -0.621904 -0.615098 -0.601257 -0.556163 -0.547643 -0.540737 -0.533982 -0.497885 -0.479879 -0.469686 -0.457466 -0.450036 -0.432223 -0.427052 -0.422874 -0.416848 -0.414202 -0.407449 -0.403712 -0.394325 -0.391898 -0.388513 -0.387737 -0.384062 -0.380244 -0.376041 -0.367923 -0.361102 -0.357732 -0.349528 -0.338869 -0.335404 -0.330018 -0.328002 -0.315318 -0.313636 -0.309900 -0.299250 -0.295738 -0.295544 -0.284705 -0.278554 -0.269785 -0.267856 -0.265359 -0.250799 -0.224596 -0.193947 -0.187154 -0.185811 -0.177245 -0.148911 -0.048447 -0.019519 0.018254 0.021459 0.052081 0.062570 0.071096 0.085000 0.091213 0.094442 0.099005 0.101386 0.104528 0.105494 0.113408 0.117737 0.119436 0.123754 0.133532 0.138652 0.139820 0.147695 0.152699 0.158563 0.163289 0.165010 0.167369 0.169083 0.170129 0.173322 0.175727 0.179578 0.181005 0.183786 0.185821 0.192685 0.195227 0.198315 0.205921 0.208534 0.211972 0.214085 0.218709 0.221156 0.221991 0.237352 0.241077 0.241469 0.243112 0.255124 0.258297 0.264734 0.268130 0.269926 0.277298 0.285162 0.290736 0.298910 0.300801 0.306567 0.311083 0.313636 0.315824 0.321659 0.326357 0.334773 0.342137 0.346167 0.353962 0.360822 0.366561 0.373024 0.377642 0.381538 0.388199 0.393782 0.399353 0.400064 0.411460 0.417283 0.422979 0.432006 0.439838 0.440841 0.448040 0.458846 0.462561 0.464699 0.466080 0.485337 0.490781 0.500728 0.508867 0.520558 0.523887 0.536579 0.543447 0.554050 0.560174 0.573374 0.585588 0.594710 0.606617 0.618205 0.623659 0.642461 0.665255 0.671453 0.696313 0.716447 0.722558 0.745602 0.767196 0.774949 0.777640 0.804307 0.813884 0.817429 0.826283 0.837638 0.844046 0.857434 0.880689 0.884813 0.898408 0.899637 0.914798 0.918969 0.925500 0.933870 0.952959 0.965936 0.972402 0.990622 0.996619 1.022162 1.026193 1.028637 1.037134 1.046536 1.054000 1.059325 1.062559 1.068784 1.076004 1.080949 1.092747 1.096258 1.111969 1.128912 1.136678 1.142206 1.149775 1.160144 1.173064 1.174675 1.179937 1.184525 1.188063 1.205612 1.210175 1.226162 1.248022 1.256624 1.267952 1.303368 1.318887 1.373606 1.385513 1.413118 1.448869 1.522371 1.536894 1.596724 1.736308 1.751833 1.773395 1.828498 22.297579 22.474616 22.509692 22.519834 22.535931 22.544064 22.559699 22.572956 22.593928 22.610544 22.620192 22.647150 22.660593 22.681317 22.692623 22.694373 22.730905 22.811108 31.541137 31.550647 41.547523 41.560955 41.581852 41.601863 29.116511 29.116882 29.117452 29.117582 22.046243 22.049205 15.956378 15.955499 15.955954 15.955350 15.958275 15.958655 15.958439 15.957807 15.958184 15.957436 15.958249 15.953255 15.957862 15.957531 15.958016 15.952484 15.952982 15.957105 2.466944 2.521733 2.643879 2.385958 1.822164 1.923401 1.613059 1.523400 1.443180 1.710952 1.737657 1.632954 1.535387 1.552439 1.546957 1.634298 1.642299 1.539265 1.445107 1.585738 1.617070 1.593663 1.528390 1.098918 1.604746 1.536539 1.485530 1.479322 1.206238 1.189588 1.212932 1.232385 1.193478 1.280477 1.207119 1.212919 1.190336 1.316574 1.234889 1.257355 1.276742 1.597290 1.346803 1.117618 1.190742 1.369995 1.308154 1.402788 1.637844 1.444057 1.424192 1.819989 1.331980 1.645622 1.610639 2.062356 1.991245 1.491281 1.421175 1.725531 2.245279 2.090969 1.950066 1.752301 2.187999 1.715379 1.795239 1.699859 2.076962 2.057603 1.876005 1.948310 1.159742 1.128676 1.306127 1.443700 1.447512 1.125214 1.439093 1.346811 1.579292 1.242175 1.618325 1.187730 1.200665 1.308288 1.217057 1.373860 1.486127 1.379198 1.330570 1.489134 1.394911 1.445519 1.383221 1.707749 1.471914 1.494612 1.260102 1.181779 1.399425 1.396253 1.073024 1.463259 1.812538 1.591146 1.593986 1.681110 1.436930 1.440506 1.513820 1.217081 1.617628 1.740542 1.411360 1.704789 1.489683 1.579286 1.779012 1.664241 1.219542 1.870016 1.850000 2.039594 1.768417 1.867648 1.737861 1.384675 1.757265 1.864939 1.647123 1.793823 1.838799 1.957390 1.621332 1.649096 1.913768 2.300495 2.033604 1.498570 1.682923 1.984346 2.423009 1.901479 1.915683 2.075119 2.448895 2.071626 1.728652 2.169760 2.230829 2.268258 2.723253 2.179341 1.882007 2.604402 2.127680 1.960016 1.908502 2.060415 1.700479 2.079974 2.099882 1.950628 1.889391 2.135892 2.149797 2.882887 2.602891 2.060595 2.553066 2.230045 2.099246 2.154347 2.284572 2.346928 2.450460 2.392100 2.398774 2.323229 2.503220 2.480896 2.536211 2.749642 2.807187 2.557499 2.583780 2.898913 2.491748 3.019631 2.490676 2.928752 2.827898 2.838624 2.784786 2.671208 2.920828 2.736725 2.824239 2.865129 2.781761 2.701045 2.907343 2.860584 2.740968 2.879296 2.739139 2.717609 2.889434 2.765912 2.786146 2.754266 2.900798 2.732904 2.846408 2.748028 2.889322 2.822023 2.758033 2.756761 2.723455 2.826971 2.809165 2.733370 2.715151 2.898876 2.652134 2.812416 3.074138 2.948602 2.862375 2.923195 2.904913 2.858100 2.928156 2.910612 2.952033 3.179640 3.863707 4.022925 5.422850 5.244579 5.335668 5.449451 57.407383 57.409992 57.391620 57.390984 57.395664 57.403281 57.413149 57.396241 57.409058 57.399417 57.400532 57.401077 57.403158 57.371400 57.388539 57.390117 57.400503 57.386169 80.073929 80.071663 105.842765 105.841534 105.840141 105.842527 1.105053214916D+03 PT113274.900S 2017-05-16T08:24:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O N 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 H -0.252992 -0.266727 -0.244775 -0.253583 -0.038573 -0.088669 -0.092534 -0.101884 -0.509172 -0.429368 -0.427324 -0.423522 -0.415353 -0.630648 0.080683 0.386448 -0.581212 -0.586780 0.297923 0.287229 0.028545 -0.533358 -0.561920 -0.536238 0.211024 0.214683 0.226977 0.222674 0.226577 0.187526 0.193384 0.216123 0.220719 0.256619 0.249722 0.224502 0.233452 0.215206 0.195290 0.275792 0.265099 0.233662 0.221580 0.218983 0.220643 0.230929 0.249470 0.247165 0.205514 0.230487 0.00000 -13.98089 -9.97965 -9.96371 -9.96060 -9.95685 -9.95040 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13251 0.85920 0.96813 0.87614 1.27057 1.06866 1.03909 0.42854 0.39477 0.26240 1.13231 0.85941 0.94211 0.90158 1.01832 1.16812 1.24648 0.20686 0.37158 0.43932 1.13232 0.85938 0.94209 0.90775 1.17860 0.99181 1.26140 0.38609 0.19900 0.43127 1.13232 0.85943 0.93992 0.91384 0.98099 1.32214 1.12634 0.19125 0.44064 0.38633 1.15935 0.83095 0.82822 0.73058 1.11444 0.92732 0.98305 0.27220 0.08690 0.12871 1.15921 0.83105 0.81909 0.71129 0.98707 1.13474 0.95015 0.14883 0.32134 0.05739 1.17432 0.81410 0.72126 0.58518 0.89066 0.86202 0.86605 0.09584 0.00980 0.05255 1.17432 0.81408 0.72089 0.58913 0.85660 0.85913 0.90137 0.02356 0.01148 0.14358 1.17429 0.81420 0.72044 0.64106 0.88218 0.90786 0.87109 0.14990 0.23489 0.09178 1.17435 0.81418 0.72970 0.64455 0.83866 0.87033 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1.17435 0.81430 0.74869 0.68856 0.89944 0.81662 0.91683 0.16982 0.13811 0.16682 1.17438 0.81429 0.74806 0.69008 0.81491 0.95541 0.85472 0.12961 0.18926 0.15185 0.51590 0.28166 0.51566 0.27866 0.51429 0.26624 0.51493 0.27170 0.51531 0.25915 0.51086 0.31485 0.51050 0.31153 0.51607 0.26882 0.51445 0.27218 0.50640 0.23283 0.51430 0.23467 0.51446 0.27580 0.51277 0.25853 0.51335 0.26864 0.50857 0.30594 0.51025 0.21268 0.51207 0.21375 0.51425 0.26000 0.51083 0.23695 0.51332 0.28285 0.51142 0.26141 0.51146 0.25841 0.51336 0.24668 0.50825 0.22457 0.51280 0.28372 0.51453 0.25716 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O N 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 H -0.300012 -0.286085 -0.289706 -0.293188 -0.061724 -0.120161 -0.071776 -0.094141 -0.487680 -0.407822 -0.411218 -0.444440 -0.421359 -0.612918 0.181559 0.346437 -0.577806 -0.503687 0.240926 0.286132 0.055343 -0.500824 -0.533527 -0.522585 0.202443 0.205674 0.219464 0.213371 0.225533 0.174294 0.177968 0.215110 0.213369 0.260763 0.251037 0.209743 0.228701 0.218015 0.185487 0.277066 0.274184 0.225754 0.252221 0.203830 0.227165 0.230132 0.239962 0.267181 0.203481 0.228313 0.00000 -5.82750513e-02 -3.98623781e-01 -5.78729161e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1481 -1.0132 -1.4710 1.7923 -116.7967 -129.3011 -151.5847 -2.1498 11.6292 -6.5547 15.7642 3.2597 -19.0239 -2.1498 11.6292 -6.5547 122.6797 5.8845 -50.1047 24.6387 41.3172 10.6622 18.3451 4.3917 15.1145 -14.7443 -7949.7954 -2170.5706 -1243.2806 281.8652 -172.2297 165.1292 165.1147 -161.3368 236.6542 -1768.8111 -1678.9872 -557.3636 37.1972 -36.7746 60.9668 0 -1110.4257098 3.606E-9 3.15E-5 11.7202611,2.4235209,-14.143782,-1.5983229,8.6460405,-4.8732449 C01 [X(C18H26N2O4)] -0.0582751 -0.3986238 -0.5787292 @ -0.000000620 -0.000012162 0.000042342 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0.000002112 0.000005228 -0.000029862 -0.000011994 -0.000007165 0.000001332 -0.000003824 0.000015187 0.000015016 0.000010404 0.000004753 0.000004803 0.000012751 0.000013519 -0.000010758 0.000016694 0.000007445 -0.000017559 0.000007265 0.000021142 0.000002384 0.000014587 0.000000528 0.000000397 -0.000006726 -0.000007356 -0.000000741 -0.000004638 0.000006957 -0.000001244 -0.000015851 0.000020058 -0.000002116 0.000002379 -0.000005082 0.000005958 0.000006285 -0.000005357 0.000003864 0.000014985 -0.000007333 0.000006567 0.000009600 -0.000000700 0.000017093 0.000037916 0.000008883 0.000005138 0.000021703 -0.000025960 0.000009968 0.000010891 -0.000018250 0.000003217 -0.000000168 -0.000006564 0.000006682 -0.000013310 -0.000002083 -0.000001133 0.000003869 -0.000007539 0.000012406 -0.000013008 -0.000006808 -0.000018783 0.000000568 308.20359999999977 AuxInfo=1/0/N:14,22,23,24,9,18,17,10,11,12,13,7,8,16,19,20,21,15,5,6,1,2,3,4/E:(2,3)(6,7)(8,9)(10,11)(12,13)(15,16)(22,23)/CRV:6.3,7.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:50O1OOONNCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s5s7;s5s8;s6s7;s6s8;s5;s1s6;s15;s16;s16;s2s18;s3s17;s4s19s20;s2;s3;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000051176 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:14,22,23,24,9,18,17,10,11,12,13,7,8,16,19,20,21,15,5,6,1,2,3,4/E:(2,3)(6,7)(8,9)(10,11)(12,13)(15,16)(22,23)/CRV:6.3,7.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:50O1OOONNCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s5s7;s5s8;s6s7;s6s8;s5;s1s6;s15;s16;s16;s2s18;s3s17;s4s19s20;s2;s3;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20879.inp" -scrdir="/scratch/" chk=000051176-Freq.chk nprocshared=8 mem=31GB #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 000051176 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000482 0.000086 0.106768 0.024473 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.416966e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2202.0474668938 292 680 292 90 90 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 50 50 50 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 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:14,22,23,24,9,18,17,10,11,12,13,7,8,16,19,20,21,15,5,6,1,2,3,4/E:(2,3)(6,7)(8,9)(10,11)(12,13)(15,16)(22,23)/CRV:6.3,7.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:50O1OOONNCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s5s7;s5s8;s6s7;s6s8;s5;s1s6;s15;s16;s16;s2s18;s3s17;s4s19s20;s2;s3;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.914482 0.000000 5.229210 4.909077 0.000000 6.445367 2.928351 2.784460 0.000000 3.623885 7.204102 6.411558 7.639993 0.000000 2.333855 5.286824 6.117486 6.591588 2.929446 0.000000 3.845661 7.707855 8.105075 8.919561 2.516772 2.526612 0.000000 4.572817 6.303676 7.263422 7.576078 2.503283 2.533788 2.483070 0.000000 4.878033 7.483061 8.462881 8.912668 2.941204 2.948026 1.547060 1.546260 0.000000 3.801458 8.110735 7.593456 8.819751 1.480494 3.133844 1.548929 2.921093 2.524868 0.000000 4.564930 6.823765 6.725645 7.495513 1.477808 3.165890 2.925670 1.547451 2.515342 2.476737 0.000000 2.764435 6.674931 7.375394 8.035172 3.122682 1.481410 1.550423 2.934853 2.520989 2.591908 3.608540 0.000000 3.692751 4.959160 6.394936 6.470725 3.090352 1.481415 2.941932 1.556568 2.539459 3.582482 2.594372 2.505592 0.000000 4.318901 7.984474 6.261996 7.900484 1.470240 4.221273 3.836847 3.829865 4.314728 2.454786 2.457697 4.455668 4.423522 0.000000 1.277225 4.929912 4.978004 5.762876 3.267870 1.393104 3.558897 3.639003 4.219474 3.715619 3.825356 2.460349 2.549712 4.201206 0.000000 2.407261 3.681512 3.759236 4.255085 4.080205 2.500347 4.854597 4.246191 5.211462 4.903491 4.340028 3.850145 3.009048 4.790735 1.509307 0.000000 2.892230 4.231295 2.482227 3.766121 4.442603 3.676028 5.748888 5.176142 6.208109 5.441720 4.871861 4.908470 4.181832 4.720468 2.495861 1.416621 0.000000 3.594106 2.367876 4.222654 3.737549 5.077919 3.079694 5.567698 4.571002 5.628144 5.886561 4.990336 4.494233 3.142669 5.924320 2.564262 1.408607 2.443459 0.000000 4.767778 1.401976 3.703843 2.442644 6.167013 4.469626 6.920416 5.694161 6.890230 7.131013 5.984860 5.903092 4.366016 6.829480 3.858132 2.455958 2.834931 1.417387 0.000000 4.254626 3.780113 1.407016 2.485846 5.626598 4.884782 7.048115 6.165895 7.350348 6.744750 5.855840 6.211274 5.145362 5.783892 3.799858 2.445111 1.407629 2.818194 2.453441 0.000000 5.054567 2.512541 2.397934 1.408212 6.410316 5.230291 7.581277 6.410782 7.670909 7.515030 6.370574 6.655867 5.243063 6.775306 4.358252 2.852336 2.471609 2.462733 1.423882 1.432210 0.000000 7.091864 1.473376 5.307468 2.828339 8.587827 6.698610 9.152845 7.769133 8.955859 9.525001 8.237944 8.070729 6.431363 9.277682 6.223385 4.907316 5.208455 3.694964 2.497160 4.450481 3.047085 0.000000 5.131406 6.206261 1.466144 4.247457 6.135894 6.352332 8.014896 7.471746 8.548890 7.266226 6.698101 7.429275 6.796809 5.703111 5.159202 4.276458 2.861695 5.110165 4.904118 2.452167 3.738540 6.721127 0.000000 7.098171 4.042550 2.929905 1.479551 8.682187 7.630880 9.982226 8.853681 10.128321 9.820454 8.708587 9.014309 7.706403 8.829785 6.632746 5.174990 4.472074 4.811088 3.584724 3.125743 2.464212 3.567606 4.289676 0.000000 4.519881 8.662856 9.093254 9.954092 3.445060 3.448023 1.108308 3.463567 2.191480 2.161205 3.922196 2.156496 3.948175 4.611472 4.433673 5.817395 6.713431 6.525415 7.907488 8.046501 8.597327 10.097121 8.941912 10.979908 0.000000 5.573155 6.363564 7.750011 7.762611 3.437346 3.447533 3.463783 1.108511 2.190738 3.929639 2.162393 3.929073 2.155523 4.614246 4.538245 4.908064 5.838704 4.980364 5.947225 6.657443 6.723099 7.799370 8.079763 9.126567 4.336816 0.000000 5.777114 8.420333 9.199517 9.739048 3.268214 3.989723 2.199612 2.193245 1.107649 2.766834 2.740217 3.496846 3.509071 4.429173 5.188526 6.154129 7.043143 6.613748 7.824474 8.167004 8.537113 9.892274 9.198492 10.979671 2.539185 2.537724 0.000000 5.340570 7.487740 9.058682 9.242907 3.975447 3.251601 2.196807 2.199068 1.107899 3.498112 3.491957 2.747305 2.780086 5.387733 4.629700 5.597734 6.750503 5.796860 7.069236 7.852595 8.014040 8.942824 9.270077 10.475168 2.539205 2.534926 1.786763 0.000000 3.416277 8.443860 7.511318 8.984166 2.103037 3.454290 2.188504 3.889341 3.490302 1.106589 3.405291 2.801441 4.260956 2.663071 3.708509 4.989414 5.384662 6.123759 7.367970 6.745045 7.650143 9.805589 7.039828 9.850266 2.521621 4.946801 3.800319 4.351462 0.000000 4.909567 9.077475 8.498997 9.760597 2.160909 4.171296 2.176608 3.414802 2.801348 1.125259 2.848428 3.534503 4.407510 2.749471 4.829188 5.966674 6.454655 6.914607 8.129582 7.716771 8.494779 10.505431 8.102039 10.793201 2.422525 4.249557 2.581266 3.792207 1.798587 0.000000 5.589714 7.805540 7.653402 8.443246 2.165302 4.190382 3.393569 2.175724 2.769209 2.844754 1.125605 4.407399 3.540333 2.770730 4.922926 5.460217 5.933252 6.076119 7.023861 6.869034 7.383955 9.211086 7.552535 9.678738 4.206574 2.438860 2.524778 3.761867 3.848739 2.760405 0.000000 4.761029 6.251595 5.963983 6.664192 2.104564 3.527172 3.910726 2.192740 3.487807 3.410175 1.107851 4.320842 2.823157 2.661761 3.916419 4.035348 4.385203 4.609873 5.395847 5.171194 5.645872 7.603996 6.021969 7.903052 4.956177 2.512040 3.769083 4.354774 4.193786 3.846471 1.795040 0.000000 3.553412 6.804433 8.136972 8.510964 4.137532 2.116534 2.174805 3.395557 2.774116 3.529060 4.397250 1.110861 2.860872 5.519223 3.188867 4.455664 5.661747 4.820340 6.228402 6.890968 7.156548 8.178143 8.316315 9.506405 2.434467 4.207900 3.768087 2.538239 3.785996 4.330468 5.125744 5.115628 0.000000 2.215886 7.076633 7.283657 8.210465 3.456553 2.087448 2.202783 3.899955 3.493614 2.819806 4.293736 1.102243 3.409836 4.564895 2.457013 3.959774 4.841614 4.802750 6.186651 6.206608 6.804438 8.400302 7.199661 9.042175 2.534814 4.945333 4.363546 3.784678 2.577265 3.802314 5.106848 4.954958 1.798750 0.000000 3.887942 4.153712 5.559808 5.482190 3.389918 2.113418 3.894822 2.187701 3.493409 4.241714 2.791144 3.424782 1.100147 4.493939 2.641257 2.515255 3.565085 2.486785 3.515805 4.323641 4.323032 5.612984 6.093997 6.774339 4.951700 2.515666 4.349391 3.808055 4.869675 5.074580 3.784638 2.568065 3.859893 4.177117 0.000000 4.393468 4.890793 7.141907 6.852254 4.121021 2.125469 3.439213 2.174370 2.818360 4.404247 3.523999 2.883340 1.111438 5.497768 3.265436 3.656572 4.961144 3.414667 4.591495 5.819539 5.686220 6.340171 7.680979 8.109191 4.275512 2.404756 3.804357 2.606324 5.092864 5.161954 4.326935 3.782303 2.799581 3.861526 1.786055 0.000000 4.011383 8.363342 6.231942 8.142256 2.115274 4.476813 4.116431 4.613747 4.925304 2.675401 3.405409 4.573445 5.001899 1.104851 4.224121 4.922339 4.713986 6.198590 7.122413 5.847041 6.981042 9.609468 5.486800 8.924038 4.759507 5.509448 5.114880 5.958501 2.404714 3.056612 3.797192 3.643539 5.674907 4.412707 5.117031 6.070407 0.000000 4.560719 7.498360 5.473490 7.129515 2.117607 4.502744 4.629981 4.110206 4.925470 3.406469 2.679476 5.054517 4.548363 1.105475 4.305429 4.535905 4.251257 5.613445 6.325490 5.119114 6.114472 8.718780 4.944478 8.056953 5.516321 4.755508 5.105581 5.960465 3.646152 3.778759 3.078456 2.403855 6.104998 5.208503 4.346829 5.648316 1.789390 0.000000 5.364964 8.933048 7.238139 8.857339 2.173902 5.095146 4.249146 4.254840 4.574757 2.811849 2.819815 5.163639 5.146978 1.121683 5.242376 5.862196 5.812989 6.934667 7.828682 6.822024 7.783730 10.241217 6.632000 9.818150 4.882394 4.907616 4.410664 5.682080 3.132061 2.636569 2.666158 3.130492 6.173006 5.335390 5.282349 6.166963 1.801020 1.800135 0.000000 2.618420 5.321111 2.780560 4.672284 4.121664 3.885931 5.601719 5.374525 6.263640 5.058999 4.843378 4.890562 4.589902 4.160114 2.643954 2.157342 1.092514 3.419195 3.926323 2.192477 3.472889 6.282385 2.563419 5.217325 6.503767 6.158397 7.022695 6.922817 4.832702 6.037581 5.847897 4.460023 5.773821 4.651555 4.137820 5.485861 3.947675 3.757964 5.259530 0.000000 3.920349 2.518354 5.314673 4.592587 5.320442 2.905647 5.341708 4.357593 5.273831 5.941104 5.106197 4.205159 2.830253 6.371755 2.825585 2.191169 3.446736 1.093666 2.153342 3.910914 3.435609 3.902293 6.186548 5.685729 6.229888 4.688888 6.305560 5.242179 6.262851 6.944682 6.153342 4.886957 4.290165 4.654216 2.419812 2.751802 6.701285 6.195488 7.326225 4.334748 0.000000 7.769606 2.047494 6.397463 3.906296 9.230204 7.168072 9.573791 8.154409 9.277272 10.091302 8.787599 8.477656 6.812040 10.029559 6.853841 5.654678 6.132911 4.333561 3.338241 5.486394 4.096906 1.101600 7.800386 4.605794 10.475917 8.095223 10.217609 9.139108 10.426088 11.054782 9.730609 8.212547 8.449605 8.875189 6.076040 6.544104 10.405615 9.523890 10.967963 7.214931 4.278029 0.000000 7.658921 2.133857 5.123723 2.389836 8.870842 7.284503 9.688156 8.138304 9.434145 9.931566 8.460448 8.713331 6.917232 9.432011 6.776649 5.365321 5.453725 4.266030 2.920759 4.487490 3.067313 1.100877 6.580222 3.150503 10.683605 8.104546 10.307766 9.504032 10.241556 10.871660 9.382637 7.709443 8.911729 9.063061 5.991167 6.922894 9.806281 8.763397 10.357481 6.506208 4.628264 1.814220 0.000000 6.960907 2.136956 5.119144 2.872701 8.878318 6.908178 9.421162 8.282671 9.397157 9.762593 8.704066 8.231900 6.872671 9.523295 6.258763 4.958679 5.137001 3.891220 2.740823 4.348802 3.066207 1.107313 6.502468 3.187706 10.329773 8.441443 10.377931 9.404377 9.922538 10.794145 9.731868 8.109735 8.355372 8.422120 6.112051 6.835219 9.732453 8.989111 10.542582 6.155074 4.192180 1.805714 1.804402 0.000000 4.917611 6.421310 2.130618 4.716015 5.300345 5.944186 7.371084 6.778046 7.857847 6.498921 5.852018 6.974200 6.300265 4.735534 4.882006 4.155538 2.827259 5.113764 5.093109 2.756563 4.078499 7.120107 1.106792 5.042859 8.311470 7.380831 8.417338 8.658387 6.335561 7.254841 6.630171 5.167288 7.928751 6.812541 5.629436 7.266145 4.588825 3.916122 5.609914 2.369155 6.150024 8.167669 6.976351 7.046926 0.000000 4.634232 6.496658 2.134468 4.806437 6.167978 6.208617 7.842793 7.630052 8.556105 7.124478 6.924908 7.156524 6.883646 5.790637 4.911015 4.224352 2.859055 5.189208 5.156020 2.785830 4.127805 7.034652 1.106672 4.727277 8.690010 8.352628 9.252816 9.252025 6.747745 8.008887 7.826345 6.398634 8.032540 6.775056 6.313008 7.753621 5.391180 5.208006 6.770556 2.336771 6.220983 8.090815 7.044415 6.686035 1.807746 0.000000 6.206300 6.956220 2.049090 4.653214 7.085778 7.443067 9.059244 8.466362 9.573806 8.242610 7.620752 8.517242 7.840229 6.519261 6.259193 5.345545 3.935286 6.094296 5.732224 3.329866 4.445813 7.307502 1.100104 4.452698 9.983116 9.030468 10.182060 10.318817 8.003537 9.026242 8.412555 6.890654 9.413607 8.276802 7.096974 8.724113 6.289446 5.700877 7.367478 3.656816 7.182564 8.405353 7.040561 7.059352 1.806462 1.806621 0.000000 6.895065 4.821578 2.248903 2.132617 8.466324 7.689584 9.932147 8.948769 10.195756 9.616664 8.635188 9.020852 7.883931 8.452201 6.580395 5.194771 4.232324 5.129276 4.089574 2.893262 2.769372 4.556277 3.432708 1.101609 10.918669 9.310570 11.011487 10.640587 9.560087 10.570709 9.590010 7.832217 9.616417 8.954855 6.979075 8.415437 8.452656 7.658280 9.433554 4.781326 6.108283 5.623929 4.187343 4.146204 4.295121 3.875116 3.457668 0.000000 7.027852 3.947673 3.538273 2.135846 9.020612 7.653036 10.086087 9.120852 10.302766 10.044356 9.112491 8.983793 7.849061 9.281510 6.629598 5.234515 4.686079 4.782677 3.610822 3.501403 2.773247 3.320105 4.836829 1.108426 11.032861 9.442643 11.221781 10.566923 10.020619 11.070136 10.137564 8.399341 9.387810 8.954795 7.001012 8.160410 9.313052 8.603467 10.318663 5.453909 5.558919 4.285241 3.184018 2.625872 5.659334 5.047783 5.091625 1.811871 0.000000 8.156741 4.583778 3.778437 2.060933 9.550110 8.568499 10.908452 9.626664 10.960447 10.742371 9.474940 9.982462 8.523275 9.664724 7.634910 6.151829 5.473903 5.688860 4.370791 4.095775 3.341079 3.861922 5.092405 1.100930 11.928229 9.806517 11.782406 11.295550 10.823146 11.684560 10.398550 8.606861 10.457090 10.063961 7.542385 8.887485 9.816132 8.832300 10.610008 6.221106 6.507868 4.793191 3.187629 3.599351 5.812002 5.636194 5.089019 1.810740 1.809375 0.000000 C18H26N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:14,22,23,24,9,18,17,10,11,12,13,7,8,16,19,20,21,15,5,6,1,2,3,4/E:(2,3)(6,7)(8,9)(10,11)(12,13)(15,16)(22,23)/CRV:6.3,7.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:50O1OOONNCCCCCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7s8;s5s7;s5s8;s6s7;s6s8;s5;s1s6;s15;s16;s16;s2s18;s3s17;s4s19s20;s2;s3;s4;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s17;s18;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4207863 0.1367944 0.1184620 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= 19306 NPrTT= 97602 LenC2= 16603 LenP2D= 51335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 3.33D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 285 285 285 285 285 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1110.03970568279 -1110.12699578251 -0.087290099720 -1110.13917783142 -0.012182048905 -1109.81034249464 0.328835336779 -1110.40348802188 -0.593145527244 -1110.41188973896 -0.008401717074 -1110.42475183181 -0.012862092858 -1110.42544836953 -0.000696537720 -1110.42552994732 -0.000081577788 -1110.42555313152 -0.000023184200 -1110.42556877066 -0.000015639134 -1110.42556736564 0.000001405019 -1110.42556975177 -0.000002386138 -1110.42556979435 -0.000000042573 -1110.42556997707 -0.000000182723 -1110.42556999186 -0.000000014792 -1110.42556999202 -0.000000000153 -1110.42556999210 -0.000000000086 -1110.42556999211 -0.000000000005 -1110.42556999 19 1.105053941136e+03 -6.995877893472e+03 2.578350915450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855781. IVT= 279018 IEndB= 279018 NGot= 4160749568 MDV= 3245470520 LenX= 3245470520 LenY= 3245384815 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= 42778 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 4160748772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591388. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 4.12D+02 9.81D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 1.72D+02 2.05D+00. 150 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 6.35D-01 5.59D-02. 150 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 2.46D-04 1.16D-03. 86 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 1.77D-08 8.54D-06. 5 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 2.24D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 1.38D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 693 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.159 -6.245 231.494 16.866 7.105 161.956 440.332 -18.077 433.994 51.175 39.756 297.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4677S 2017-05-16T08:34:50.000+02:00 -18.79406 -18.78030 -18.77862 -18.71044 -14.01437 -13.98088 -9.97964 -9.96371 -9.96061 -9.95686 -9.95040 -9.93616 -9.93575 -9.92567 -9.91578 -9.91493 -9.91274 -9.91073 -9.90661 -9.90547 -9.90372 -9.89650 -9.89625 -9.89415 -0.97306 -0.95805 -0.94128 -0.92347 -0.84814 -0.82776 -0.77279 -0.73208 -0.70746 -0.69105 -0.68510 -0.64559 -0.63421 -0.62904 -0.62190 -0.61510 -0.60126 -0.55616 -0.54764 -0.54074 -0.53398 -0.49788 -0.47988 -0.46967 -0.45747 -0.45004 -0.43222 -0.42705 -0.42286 -0.41685 -0.41420 -0.40744 -0.40371 -0.39432 -0.39190 -0.38851 -0.38774 -0.38406 -0.38024 -0.37604 -0.36792 -0.36110 -0.35773 -0.34953 -0.33887 -0.33541 -0.33002 -0.32800 -0.31532 -0.31364 -0.30990 -0.29925 -0.29574 -0.29555 -0.28471 -0.27856 -0.26979 -0.26786 -0.26536 -0.25080 -0.22460 -0.19395 -0.18716 -0.18581 -0.17725 -0.14891 -0.04845 -0.01952 0.01826 0.02146 0.05208 0.06257 0.07111 0.08501 0.09122 0.09444 0.09901 0.10139 0.10454 0.10550 0.11341 0.11774 0.11944 0.12376 0.13353 0.13866 0.13982 0.14769 0.15271 0.15857 0.16330 0.16501 0.16737 0.16909 0.17014 0.17333 0.17573 0.17958 0.18101 0.18379 0.18583 0.19269 0.19522 0.19832 0.20593 0.20854 0.21197 0.21409 0.21872 0.22116 0.22199 0.23735 0.24108 0.24148 0.24312 0.25513 0.25829 0.26473 0.26812 0.26992 0.27729 0.28516 0.29076 0.29892 0.30082 0.30657 0.31106 0.31364 0.31581 0.32167 0.32637 0.33473 0.34213 0.34617 0.35396 0.36084 0.36657 0.37301 0.37765 0.38155 0.38822 0.39379 0.39936 0.40008 0.41148 0.41727 0.42296 0.43200 0.43988 0.44085 0.44807 0.45886 0.46257 0.46471 0.46610 0.48534 0.49078 0.50072 0.50886 0.52055 0.52395 0.53660 0.54346 0.55406 0.56015 0.57343 0.58558 0.59472 0.60661 0.61823 0.62362 0.64247 0.66526 0.67148 0.69630 0.71646 0.72256 0.74561 0.76720 0.77494 0.77762 0.80432 0.81391 0.81742 0.82630 0.83765 0.84404 0.85744 0.88071 0.88484 0.89843 0.89965 0.91482 0.91897 0.92553 0.93393 0.95295 0.96595 0.97243 0.99061 0.99663 1.02217 1.02621 1.02865 1.03714 1.04656 1.05401 1.05933 1.06257 1.06880 1.07599 1.08094 1.09275 1.09625 1.11194 1.12893 1.13668 1.14223 1.14978 1.16016 1.17306 1.17467 1.17993 1.18453 1.18806 1.20566 1.21018 1.22616 1.24804 1.25663 1.26796 1.30337 1.31894 1.37361 1.38555 1.41310 1.44889 1.52236 1.53690 1.59672 1.73632 1.75183 1.77337 1.82850 22.29758 22.47463 22.50969 22.51984 22.53593 22.54407 22.55971 22.57296 22.59393 22.61055 22.62019 22.64716 22.66060 22.68133 22.69262 22.69438 22.73090 22.81110 31.54114 31.55066 41.54752 41.56095 41.58185 41.60187 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O N 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 H -0.300101 -0.286086 -0.289737 -0.293166 -0.061728 -0.120197 -0.071603 -0.093841 -0.487697 -0.408021 -0.411139 -0.444357 -0.421586 -0.612989 0.182018 0.346091 -0.577749 -0.503656 0.240921 0.286218 0.055231 -0.500791 -0.533460 -0.522559 0.202415 0.205647 0.219418 0.213272 0.225567 0.174284 0.177950 0.215080 0.213304 0.260776 0.251065 0.209736 0.228718 0.218023 0.185493 0.277038 0.274211 0.225747 0.252223 0.203834 0.227156 0.230124 0.239953 0.267166 0.203478 0.228304 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N C C C C C C C C C C C C C C C C C C -0.300101 -0.286086 -0.289737 -0.293166 -0.061728 -0.120197 0.130812 0.111807 -0.055007 -0.008169 -0.018109 0.029723 0.039215 0.019245 0.182018 0.346091 -0.300711 -0.229445 0.240921 0.286218 0.055231 0.181013 0.163773 0.176389 0.00000 5.71186112e-02 1.83311589e-01 -6.78491844e-01 2.86159193e+02 -6.24518041e+00 2.31493578e+02 1.68663895e+01 7.10451168e+00 1.61956186e+02 -28.3201 -11.5961 -3.9422 0.0003 0.0004 0.0005 13.3520 22.9255 39.5626 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8698 17.3501 39.3582 51.2195 54.5496 84.2844 98.7129 105.7233 111.3592 118.9342 147.1987 159.9620 174.2208 177.8479 205.5396 217.7791 224.4557 246.1960 266.5524 275.8157 287.7516 292.8079 305.4465 311.5697 325.9414 346.2983 362.1254 371.2347 383.5624 397.1945 405.2761 441.2906 462.2267 491.6879 515.5848 525.3892 569.6202 595.7889 619.2519 664.4077 678.7871 687.3035 732.2019 737.4093 750.3754 793.0954 805.5011 818.5171 861.5596 867.4622 885.3355 893.6291 914.3518 922.3554 925.2148 947.7793 959.2853 978.2604 982.9348 991.8719 1015.3216 1053.3228 1068.8872 1077.5137 1096.6613 1105.1735 1107.1377 1109.8852 1113.5523 1114.3626 1124.3882 1128.4634 1129.7602 1150.3706 1153.7787 1157.7787 1160.2335 1188.1585 1199.9778 1221.1126 1223.1002 1244.7077 1258.6106 1273.5633 1295.1960 1296.2734 1316.4603 1326.3041 1332.5377 1336.8066 1351.7925 1363.3626 1367.5001 1376.1068 1378.2552 1397.2565 1409.2015 1421.3119 1430.2120 1438.5513 1442.9672 1450.3746 1452.0602 1453.6780 1457.1976 1459.1670 1463.9505 1465.1144 1469.7448 1470.0437 1472.1793 1481.1552 1481.9727 1483.5720 1484.5435 1546.0871 1579.0878 1600.8504 2788.1053 2800.8709 2840.1351 2945.9788 2953.1299 2965.1964 2966.5221 2970.0213 2974.8005 2996.4981 3000.9154 3006.3907 3011.0826 3018.2925 3032.6084 3056.4781 3071.9064 3077.8177 3078.8761 3085.4474 3090.8886 3122.0233 3123.6208 3124.8300 3165.3667 3176.8409 4.1387 3.9872 4.6740 3.0407 5.6139 3.2230 3.4948 3.1026 2.0572 3.2098 1.7394 2.1158 1.3141 2.9425 2.3317 2.5305 1.1882 3.2033 2.3142 2.2870 3.4905 4.8301 3.4823 5.1476 2.2646 2.2127 3.6368 2.9980 2.7147 2.8195 3.0014 4.6807 4.3830 3.5506 6.3443 3.4223 5.7802 5.3455 5.1912 4.9477 4.8534 5.4596 5.1390 4.3717 4.2330 3.7648 2.9361 3.6859 1.7530 5.3409 1.5774 1.6379 1.7673 2.4239 2.8464 8.8229 1.9370 2.0888 3.5363 3.7047 3.0782 1.6461 5.1349 2.0426 1.2797 1.5561 1.2505 1.2413 1.2833 1.6587 1.7361 1.4618 1.6095 1.4756 1.3785 1.6376 2.0493 2.4880 1.1292 1.5102 1.6146 2.4621 1.4681 2.3443 3.3681 1.6321 2.0469 1.3554 1.5217 1.8413 1.3819 1.4375 1.3556 3.8372 1.5671 2.7291 2.0991 1.3276 1.1733 1.2929 1.2806 1.1040 1.1012 1.1080 1.1044 1.0621 1.0512 1.0786 1.1886 1.3455 1.0554 1.1038 1.4882 1.1430 1.0682 8.0111 8.1998 6.7329 1.0717 1.0699 1.0585 1.0702 1.0691 1.0340 1.0346 1.0617 1.0348 1.0849 1.0851 1.0852 1.0708 1.0874 1.1029 1.1043 1.1010 1.0929 1.0949 1.0964 1.0914 1.1054 1.1006 1.1048 1.0915 1.0910 0.0002 0.0007 0.0043 0.0047 0.0098 0.0135 0.0201 0.0204 0.0150 0.0268 0.0222 0.0319 0.0235 0.0548 0.0580 0.0707 0.0353 0.1144 0.0969 0.1025 0.1703 0.2440 0.1914 0.2944 0.1417 0.1563 0.2810 0.2434 0.2353 0.2621 0.2905 0.5370 0.5517 0.5057 0.9937 0.5566 1.1050 1.1180 1.1729 1.2868 1.3175 1.5195 1.6233 1.4006 1.4043 1.3952 1.1224 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