Gaussian 09 GINC-KIMIK2070 CBGUSER 000114410 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 266.23139999999984 0 1 AuxInfo=1/0/N:15,21,22,20,18,19,17,16,8,13,14,12,10,3,11,5,9,6,7,4,2,1/E:(2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:47NCCC3C3C3C3CC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s3;s5s7;s4;s1s8;s7;s6;s6;s9;s10;s12s16;s13;s14;s18s19;s1;s1;s3;s3;s5;s8;s8;s11;s11;s10;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-472.inp" -scrdir="/scratch/" chk=000114410.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114410 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 11 21 22 3 4 5 6 8 23 24 7 10 9 25 13 14 9 12 11 26 27 15 16 30 28 29 17 31 18 32 19 33 34 35 36 17 37 38 20 39 20 40 41 42 43 44 45 46 47 1.4582 1.4639 1.464 1.5281 1.5207 1.5315 1.4963 1.5264 1.0989 1.099 1.4055 1.3874 1.3448 1.083 1.3925 1.3924 1.4609 1.386 1.5277 1.0963 1.0924 1.4821 1.3956 1.0846 1.0981 1.0974 1.3976 1.085 1.3948 1.0861 1.3949 1.0831 1.0947 1.0951 1.0948 1.404 1.0866 1.0868 1.3949 1.0861 1.3949 1.0862 1.0861 1.0959 1.0961 1.0957 1.0944 1.0972 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 21 3 3 3 4 4 5 2 2 2 8 8 23 2 2 7 2 2 9 2 2 13 4 4 9 3 3 3 11 11 26 5 5 7 4 4 16 1 1 1 8 8 28 7 7 17 6 6 18 6 6 19 9 9 9 34 34 35 10 10 17 12 12 16 13 13 20 14 14 20 18 18 19 1 1 1 42 42 43 1 1 1 45 45 46 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 22 4 5 6 5 6 6 8 23 24 23 24 24 7 10 10 9 25 25 13 14 14 9 12 12 11 26 27 26 27 27 7 15 15 16 30 30 8 28 29 28 29 29 17 31 31 18 32 32 19 33 33 34 35 36 35 36 36 17 37 37 16 38 38 20 39 39 20 40 40 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 110.6147 110.6179 110.2866 112.1936 111.2919 110.4966 99.8105 112.0329 110.6176 111.2381 111.3607 111.3452 106.6601 107.6648 108.3682 109.9208 128.9013 121.1777 113.2587 122.8448 123.8947 119.8372 119.8297 120.3331 109.1871 120.7142 130.0986 110.9128 111.1568 108.414 108.4981 109.7722 108.0386 107.8227 128.289 123.8883 118.2401 121.3074 120.4525 110.3239 111.1926 109.461 109.9535 108.6308 107.1922 118.3867 121.5481 120.0652 119.8389 122.1534 118.0065 119.8349 124.8438 115.3207 110.7342 111.3177 110.735 107.6952 108.5442 107.6874 120.6753 119.7556 119.5691 120.8057 119.6775 119.5168 119.9955 120.0259 119.9785 119.9959 120.0844 119.9196 120.0017 119.9935 120.0048 110.5641 112.1587 110.6271 108.3689 106.517 108.405 111.9677 110.2974 112.607 104.581 109.523 107.4675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 22 22 22 11 11 11 22 22 22 11 11 11 21 21 21 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 23 23 23 24 24 24 2 2 10 10 2 2 7 7 2 2 25 25 2 2 14 14 2 2 13 13 4 4 12 12 4 4 9 9 3 3 3 26 26 26 27 27 27 5 5 5 7 7 7 4 4 30 30 7 7 31 31 6 6 32 32 6 6 33 33 10 10 37 37 13 13 39 39 14 14 40 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 11 11 11 11 11 11 21 21 21 21 21 21 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 8 28 29 8 28 29 42 43 44 42 43 44 45 46 47 45 46 47 8 23 24 8 23 24 8 23 24 7 10 7 10 7 10 9 25 9 25 9 25 13 14 13 14 13 14 11 26 27 11 26 27 11 26 27 9 12 9 12 16 30 16 30 7 15 7 15 18 32 18 32 19 33 19 33 5 15 5 15 17 31 17 31 1 28 29 1 28 29 1 28 29 34 35 36 34 35 36 17 37 17 37 16 38 16 38 20 39 20 39 20 40 20 40 12 38 12 38 19 41 19 41 18 41 18 41 -178.5986 59.1309 -59.1135 58.9005 -63.3701 178.3856 58.7779 -62.3003 176.5311 -178.528 60.3938 -60.7747 -74.0693 169.9149 49.8695 163.2385 47.2226 -72.8227 -55.7487 63.0849 -175.8422 55.1364 173.9701 -64.9571 178.4452 -62.7211 58.3517 117.8078 -62.0042 -0.1317 -179.9437 -117.228 62.96 -118.4342 61.0939 0.1739 179.702 118.3261 -62.1458 -174.112 5.9156 59.9916 -119.9808 -50.4131 129.6145 178.628 -60.5696 58.0376 57.0135 177.8158 -63.577 -59.1229 61.6794 -179.7134 0.0584 -179.9914 179.8873 -0.1625 179.9469 -0.0663 0.1535 -179.8597 -0.1494 179.75 -179.6718 0.2277 -179.9742 -0.396 -0.0019 179.5763 179.9779 0.2488 0.0056 -179.7235 0.0554 -179.8495 -179.8885 0.2065 0.0685 -179.9533 -179.993 -0.0148 179.1314 -57.8717 59.1445 56.7695 179.7664 -63.2174 -61.0864 61.9104 178.9267 119.7975 0.0222 -119.7437 -60.3179 179.9069 60.141 -0.0572 179.968 179.9559 -0.0189 0.027 179.9901 -179.9515 0.0116 -0.004 179.8927 -179.5995 0.2971 -0.0033 -179.9329 179.7507 -0.1789 -0.0329 -179.996 179.942 -0.0211 0.0062 179.9605 -179.8905 0.0638 -0.0026 -179.9568 179.9271 -0.0271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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= 16653 NPrTT= 83973 LenC2= 14879 LenP2D= 47013. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 3.75D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00140 0.00411 0.00453 0.00544 0.00788 0.00852 0.00935 0.00997 0.01249 0.01489 0.01599 0.01617 0.01798 0.02020 0.02074 0.02102 0.02106 0.02128 0.02156 0.02157 0.02157 0.02158 0.02164 0.02174 0.02182 0.02201 0.02206 0.02213 0.02473 0.03413 0.03743 0.04313 0.04813 0.04903 0.04939 0.05561 0.06862 0.07030 0.07091 0.07260 0.07322 0.07444 0.07504 0.08076 0.08601 0.09597 0.09997 0.11957 0.12187 0.12397 0.12986 0.14692 0.15921 0.15990 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16014 0.16026 0.16054 0.16080 0.16130 0.16250 0.18071 0.18752 0.19716 0.21996 0.22001 0.22012 0.22124 0.22649 0.23207 0.23763 0.24412 0.24668 0.24979 0.25219 0.28047 0.28535 0.29168 0.29565 0.30289 0.31805 0.33720 0.33790 0.33865 0.33901 0.33980 0.33999 0.34113 0.34125 0.34168 0.34174 0.34232 0.34265 0.34273 0.34351 0.34359 0.34778 0.34956 0.35190 0.35203 0.35250 0.35258 0.35266 0.35284 0.35391 0.35436 0.35458 0.35624 0.36538 0.36628 0.37055 0.39340 0.39823 0.42245 0.42724 0.43282 0.44237 0.45890 0.46306 0.46502 0.47128 0.47290 0.47741 0.49397 0.54078 RFO step: Lambda=-1.53216517D-09. 1 2 0.00030942 0.00000006 0.00000003 0.00000000 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 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 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 2.80292 2.79143 2.79180 2.95923 2.90980 2.90325 2.93424 2.91807 2.09742 2.09534 2.69448 2.65040 2.59129 2.06678 2.68726 2.67809 2.80509 2.66842 2.91483 2.08933 2.08882 2.84644 2.68447 2.07179 2.12579 2.09517 2.67817 2.07147 2.66275 2.07145 2.67579 2.06727 2.09275 2.08410 2.09270 2.67663 2.07105 2.07141 2.67585 2.07138 2.66604 2.07168 2.07084 2.08808 2.11872 2.08827 2.08341 2.08775 2.11911 1.94835 1.97728 1.94621 1.93766 1.93658 1.95621 1.76106 1.93904 1.92442 2.00763 1.89048 1.89403 1.90408 1.89791 1.86458 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0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00026 0.00027 0.00025 0.00016 0.00018 0.00016 -0.00012 -0.00012 -0.00013 -0.00003 -0.00003 -0.00004 0.00005 0.00005 0.00004 -0.00006 -0.00007 -0.00007 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00002 0.00006 0.00004 0.00004 0.00001 0.00010 0.00007 -0.00010 -0.00006 -0.00006 -0.00002 -0.00010 -0.00006 -0.00014 -0.00018 -0.00018 -0.00023 -0.00014 -0.00019 0.00007 0.00006 0.00008 0.00004 0.00002 0.00004 0.00008 0.00006 0.00008 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00004 -0.00001 0.00001 0.00006 0.00005 0.00002 0.00000 -0.00005 -0.00005 0.00000 -0.00001 0.00005 0.00005 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00035 0.00035 0.00033 0.00036 0.00037 0.00035 0.00035 0.00036 0.00034 -0.00006 -0.00006 -0.00006 -0.00008 -0.00007 -0.00008 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 2.80289 2.79142 2.79177 2.95919 2.90980 2.90327 2.93426 2.91809 2.09742 2.09534 2.69447 2.65041 2.59130 2.06678 2.68725 2.67810 2.80510 2.66843 2.91484 2.08932 2.08883 2.84644 2.68447 2.07179 2.12579 2.09518 2.67817 2.07148 2.66276 2.07145 2.67579 2.06727 2.09276 2.08410 2.09270 2.67664 2.07105 2.07141 2.67585 2.07138 2.66605 2.07169 2.07084 2.08808 2.11873 2.08827 2.08341 2.08776 2.11911 1.94840 1.97730 1.94623 1.93770 1.93659 1.95623 1.76105 1.93903 1.92438 2.00765 1.89051 1.89403 1.90406 1.89788 1.86458 1.91366 2.26224 2.10722 1.96292 2.12364 2.19663 2.07248 2.15038 2.06028 1.89638 2.10486 2.28194 1.93793 1.92712 1.90679 1.89342 1.92651 1.87094 1.89048 2.23181 2.16090 2.07359 2.11064 2.09889 1.98076 1.94513 1.87032 1.90299 1.89808 1.86204 2.07053 2.11217 2.10048 2.11555 2.07760 2.09004 2.11005 2.10278 2.07035 1.94052 1.94721 1.93903 1.88504 1.86456 1.88421 2.10456 2.09085 2.08777 2.10559 2.09140 2.08619 2.09809 2.09059 2.09450 2.10212 2.08673 2.09433 2.08029 2.10118 2.10172 1.91481 1.98076 1.91474 1.88377 1.88505 1.88205 1.92718 1.90814 1.97329 1.88147 1.88605 1.88506 -2.95161 1.17508 -0.85600 1.11701 -1.03947 -3.07056 0.98858 -1.12008 3.05671 -3.06328 1.11125 -0.99514 -1.05946 -3.12665 1.05593 3.00803 0.94083 -1.15977 -0.97847 1.15672 -3.10830 0.96504 3.10023 -1.16479 3.12487 -1.02313 0.99504 2.03143 -1.09843 -0.02215 3.13117 -2.06225 1.09108 -2.03516 1.10509 0.01924 -3.12371 2.07009 -1.07285 3.11771 -0.03364 0.93860 -2.21275 -0.99882 2.13302 3.04039 -1.14192 0.91155 0.91251 3.01338 -1.21633 -1.11504 0.98583 3.03930 0.01831 -3.12442 -3.13380 0.00666 3.12250 -0.03125 -0.00624 3.12320 -0.00943 3.13134 3.13358 -0.00884 3.13188 -0.01264 -0.00047 3.13820 -3.13092 0.01151 0.00098 -3.13977 -0.00571 3.13667 3.13717 -0.00364 -0.00214 3.13972 3.13803 -0.00329 2.97408 -1.12976 0.89430 0.85335 3.03269 -1.22643 -1.19180 0.98755 3.01160 2.12158 0.01603 -2.08744 -1.02096 -3.12651 1.05321 0.00149 3.13884 -3.12803 0.00932 -0.00260 -3.14048 3.13873 0.00085 -0.00107 3.14008 -3.13971 0.00144 0.00004 -3.14149 3.14080 -0.00073 0.00296 3.14085 -3.13440 0.00350 0.00208 -3.14063 -3.13907 0.00141 -0.00157 3.14114 3.13996 -0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001978 0.000309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.904825e-09 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 1 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 11 21 22 3 4 5 6 8 23 24 7 10 9 25 13 14 9 12 11 26 27 15 16 30 28 29 17 31 18 32 19 33 34 35 36 17 37 38 20 39 20 40 41 42 43 44 45 46 47 1.4832 1.4772 1.4774 1.566 1.5398 1.5363 1.5527 1.5442 1.1099 1.1088 1.4259 1.4025 1.3713 1.0937 1.422 1.4172 1.4844 1.4121 1.5425 1.1056 1.1054 1.5063 1.4206 1.0963 1.1249 1.1087 1.4172 1.0962 1.4091 1.0962 1.416 1.094 1.1074 1.1029 1.1074 1.4164 1.096 1.0961 1.416 1.0961 1.4108 1.0963 1.0958 1.105 1.1212 1.1051 1.1025 1.1048 1.1214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 21 3 3 3 4 4 5 2 2 2 8 8 23 2 2 7 2 2 9 2 2 13 4 4 9 3 3 3 11 11 26 5 5 7 4 4 16 1 1 1 8 8 28 7 7 17 6 6 18 6 6 19 9 9 9 34 34 35 10 10 17 12 12 16 13 13 20 14 14 20 18 18 19 1 1 1 42 42 43 1 1 1 45 45 46 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 22 4 5 6 5 6 6 8 23 24 23 24 24 7 10 10 9 25 25 13 14 14 9 12 12 11 26 27 26 27 27 7 15 15 16 30 30 8 28 29 28 29 29 17 31 31 18 32 32 19 33 33 34 35 36 35 36 36 17 37 37 16 38 38 20 39 39 20 40 40 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 111.632 113.29 111.5094 111.02 110.9579 112.0828 100.9012 111.099 110.2611 115.0288 108.3168 108.5198 109.0958 108.7422 106.8328 109.6441 129.6177 120.7348 112.4669 121.6756 125.8575 118.7437 123.2081 118.046 108.6547 120.5998 130.7454 111.0374 110.4154 109.2496 108.4847 110.3806 107.1969 108.3166 127.8725 123.811 118.808 120.9309 120.2575 113.489 111.4469 107.1604 109.0349 108.7526 106.6871 118.6327 121.0185 120.3488 121.2116 119.0369 119.7513 120.8965 120.4803 118.6232 111.1837 111.5665 111.0982 108.0049 106.8312 107.9573 120.5825 119.7964 119.6206 120.641 119.8283 119.5303 120.2112 119.7832 120.0055 120.4425 119.5614 119.9961 119.192 120.3883 120.4197 109.7109 113.4883 109.7058 107.9326 108.0056 107.8338 110.4196 109.3272 113.0608 107.8009 108.0633 108.0066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 22 22 22 11 11 11 22 22 22 11 11 11 21 21 21 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 2 23 23 23 24 24 24 2 2 10 10 2 2 7 7 2 2 25 25 2 2 14 14 2 2 13 13 4 4 12 12 4 4 9 9 3 3 3 26 26 26 27 27 27 5 5 5 7 7 7 4 4 30 30 7 7 31 31 6 6 32 32 6 6 33 33 10 10 37 37 13 13 39 39 14 14 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 11 11 11 11 11 11 21 21 21 21 21 21 22 22 22 22 22 22 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 13 13 13 13 14 14 14 14 9 9 9 9 12 12 12 12 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 8 28 29 8 28 29 42 43 44 42 43 44 45 46 47 45 46 47 8 23 24 8 23 24 8 23 24 7 10 7 10 7 10 9 25 9 25 9 25 13 14 13 14 13 14 11 26 27 11 26 27 11 26 27 9 12 9 12 16 30 16 30 7 15 7 15 18 32 18 32 19 33 19 33 5 15 5 15 17 31 17 31 1 28 29 1 28 29 1 28 29 34 35 36 34 35 36 17 37 17 37 16 38 16 38 20 39 20 39 20 40 20 40 12 38 12 38 19 41 19 41 18 41 18 -169.1297 67.3116 -49.0598 63.9908 -59.5678 -175.9393 56.6484 -64.1689 175.1442 -175.5108 63.6719 -57.015 -60.7053 -179.1467 60.4985 172.3507 53.9093 -66.4455 -56.0609 66.2757 -178.0924 55.2933 177.6299 -66.7382 179.0442 -58.6192 57.0126 116.3889 -62.9374 -1.2714 179.4024 -118.1637 62.51 -116.6 63.3202 1.1057 -178.9741 118.6135 -61.4663 178.6396 -1.9167 53.7884 -126.7679 -57.2202 122.2235 174.1972 -65.4306 52.2234 52.2806 172.6527 -69.6932 -63.8915 56.4807 174.1347 1.0495 -179.0145 -179.5543 0.3817 178.9049 -1.7927 -0.3569 178.9456 -0.5436 179.4097 179.5402 -0.5065 179.4462 -0.7214 -0.0265 179.8059 -179.3914 0.6564 0.056 -179.8963 -0.3254 179.7189 179.7473 -0.2083 -0.1228 179.8925 179.7971 -0.1876 170.3824 -64.7508 51.2202 48.8728 173.7396 -70.2894 -68.3051 56.5617 172.5327 121.5612 0.9219 -119.598 -58.4922 -179.1315 60.3487 0.0847 179.8419 -179.2226 0.5347 -0.1486 -179.9366 179.8362 0.0482 -0.0614 179.9136 -179.8926 0.0824 0.0021 -179.9943 179.9553 -0.0412 0.1698 179.9585 -179.5878 0.2009 0.1193 -179.9451 -179.8557 0.08 -0.0901 179.9743 179.9063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.23139999999984 AuxInfo=1/0/N:15,21,22,20,18,19,17,16,8,13,14,12,10,3,11,5,9,6,7,4,2,1/E:(2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:47NCCC3C3C3C3CC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s3;s5s7;s4;s1s8;s7;s6;s6;s9;s10;s12s16;s13;s14;s18s19;s1;s1;s3;s3;s5;s8;s8;s11;s11;s10;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.971762 0.000000 3.801652 1.528138 0.000000 5.228160 1.520676 2.530462 0.000000 5.210370 1.531532 2.525962 2.334890 0.000000 6.250138 1.496335 2.485064 2.501737 2.489688 0.000000 5.563258 2.396766 3.483192 1.405540 2.268310 3.450449 0.000000 2.451021 2.520874 1.526351 2.967017 2.948572 3.842025 3.503942 0.000000 5.553038 2.404306 3.475653 2.336523 1.344801 3.440247 1.460868 3.495608 0.000000 5.654571 2.624361 3.248023 1.387428 3.706777 3.232640 2.433021 3.665839 3.656314 0.000000 1.458165 3.875703 2.515596 4.376990 4.376415 5.000656 4.998008 1.527688 4.993274 4.823708 0.000000 6.268029 3.714307 4.700871 2.426200 3.622705 4.670710 1.385982 4.522159 2.581350 2.831708 5.917803 0.000000 7.457228 2.500290 3.790668 3.059159 2.958293 1.392498 3.648348 5.010712 3.596590 3.766395 6.287809 4.703962 0.000000 6.461593 2.500153 2.736567 3.572460 3.628428 1.392450 4.706976 4.260243 4.721557 3.995124 5.066881 5.905786 2.415874 0.000000 6.323362 3.851190 4.819556 3.755032 2.544615 4.787275 2.597150 4.611667 1.482092 4.996183 6.012633 3.184514 4.729937 6.074854 0.000000 6.341356 3.852060 4.519313 2.388494 4.650572 4.502132 2.775537 4.637942 4.217365 1.395568 5.763440 2.436007 4.786186 5.348488 5.314831 0.000000 6.620991 4.273032 5.113310 2.768376 4.617067 5.089060 2.390785 4.998360 3.802176 2.432708 6.248337 1.397551 5.180576 6.162793 4.571004 1.404001 0.000000 8.657312 3.782077 4.890275 4.359029 4.278988 2.411937 5.001809 6.237723 4.954333 4.844528 7.403428 5.963733 1.394832 2.789751 5.989735 5.825085 6.318371 0.000000 7.816062 3.782019 4.127257 4.733488 4.766990 2.411912 5.819318 5.652580 5.822719 5.024497 6.398993 6.951177 2.789681 1.394908 7.099986 6.295371 7.145995 2.416042 0.000000 8.814141 4.281360 5.024648 5.052217 5.029496 2.785026 5.940973 6.506242 5.918579 5.385124 7.450888 6.975825 2.415895 2.416006 7.063675 6.503387 7.213573 1.394867 1.394914 0.000000 1.463905 6.238994 4.917834 6.574684 6.556134 7.402762 7.003254 3.758349 6.988866 6.889015 2.402579 7.695551 8.680522 7.409518 7.746158 7.585765 7.960859 9.803917 8.698603 9.811909 0.000000 1.463967 5.190312 4.268528 5.010493 5.499704 6.555197 5.236394 2.858913 5.540110 5.207141 2.402676 5.638625 7.666229 6.925559 6.289540 5.599949 5.803274 8.926346 8.298932 9.204900 2.402566 0.000000 4.037560 2.183124 1.098880 2.826541 3.487275 2.776861 4.032194 2.121087 4.335046 3.059201 2.684252 5.100879 4.124443 2.662263 5.744503 4.361144 5.222622 5.071599 3.974598 5.011401 4.986268 4.378647 0.000000 4.057041 2.183048 1.099035 3.488313 2.831830 2.742187 4.330768 2.134408 4.010399 4.287458 2.717355 5.627504 4.043095 2.682262 5.226088 5.588083 6.149003 4.988040 3.965845 4.956894 5.001779 4.841431 1.782293 0.000000 5.469266 2.306045 2.958403 3.384557 1.083046 2.932407 3.314112 3.399729 2.146146 4.732400 4.635012 4.632062 3.362760 3.857662 2.879285 5.726977 5.685726 4.509386 4.889599 5.160829 6.720850 5.996643 3.998228 2.853687 0.000000 2.658236 2.787722 2.177004 3.323585 2.601080 4.160876 3.460611 1.096251 3.057034 4.294953 2.144362 4.509664 5.175516 4.756730 3.915823 5.168755 5.258334 6.453444 6.122713 6.855470 4.016845 3.178776 3.051053 2.492665 2.861496 0.000000 2.710165 2.724075 2.139273 2.559976 3.246582 4.116688 3.028033 1.092405 3.422176 3.022870 2.157838 3.795960 5.167072 4.686829 4.546695 3.775694 4.106844 6.445444 6.067279 6.826441 4.073955 2.513213 2.447869 3.033709 3.954347 1.771094 0.000000 2.118911 4.158192 2.742630 4.541877 4.977698 5.117575 5.386729 2.164402 5.615155 4.688152 1.098108 6.236616 6.455150 4.989978 6.769445 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.23139999999984 AuxInfo=1/0/N:15,21,22,20,18,19,17,16,8,13,14,12,10,3,11,5,9,6,7,4,2,1/E:(2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:47NCCC3C3C3C3CC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s3;s5s7;s4;s1s8;s7;s6;s6;s9;s10;s12s16;s13;s14;s18s19;s1;s1;s3;s3;s5;s8;s8;s11;s11;s10;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.149663 0.000000 3.875426 1.565955 0.000000 5.462776 1.539800 2.559884 0.000000 5.420659 1.536334 2.556087 2.371934 0.000000 6.446477 1.552734 2.586780 2.550162 2.534464 0.000000 5.826664 2.424918 3.513637 1.425857 2.315841 3.519204 0.000000 2.530403 2.623504 1.544176 3.075648 3.065326 3.988794 3.612138 0.000000 5.802807 2.418845 3.502934 2.364422 1.371254 3.499355 1.484391 3.606595 0.000000 5.894249 2.663136 3.292720 1.402532 3.758548 3.283223 2.458501 3.771220 3.697723 0.000000 1.483240 3.971172 2.544350 4.456407 4.525603 5.127728 5.104490 1.542462 5.138010 4.873377 0.000000 6.554779 3.767333 4.744414 2.465118 3.697686 4.761032 1.412068 4.630193 2.633163 2.861467 6.015358 0.000000 7.690476 2.560631 3.906391 3.048112 3.057970 1.422036 3.675952 5.175641 3.672571 3.715618 6.438545 4.730588 0.000000 6.692810 2.613379 2.929982 3.717764 3.672968 1.417185 4.842418 4.472956 4.802682 4.182591 5.262536 6.075263 2.434276 0.000000 6.594519 3.888118 4.863731 3.807057 2.585575 4.864501 2.638297 4.730362 1.506269 5.060627 6.189243 3.249305 4.835741 6.155155 0.000000 6.609625 3.914974 4.575621 2.430069 4.729641 4.581617 2.815845 4.747410 4.280018 1.420559 5.814605 2.461891 4.753298 5.558410 5.396860 0.000000 6.908651 4.339675 5.166909 2.817061 4.704595 5.183640 2.433190 5.107999 3.869597 2.464068 6.319914 1.417228 5.180459 6.363847 4.654609 1.416412 0.000000 8.911091 3.871768 5.052529 4.382842 4.377198 2.466646 5.043585 6.434741 5.028585 4.834670 7.590141 5.999886 1.409068 2.818919 6.082141 5.819196 6.333665 0.000000 8.069598 3.910117 4.344725 4.876575 4.830750 2.464588 5.952534 5.888189 5.909325 5.205947 6.625052 7.113657 2.813166 1.415966 7.180872 6.497798 7.338293 2.438060 0.000000 9.085825 4.410364 5.237551 5.154744 5.124620 2.858493 6.044763 6.743604 6.011552 5.489848 7.678278 7.090614 2.449180 2.453500 7.158179 6.619458 7.333940 1.415997 1.410809 0.000000 1.477161 6.384035 4.967901 6.800971 6.729181 7.546488 7.267481 3.832122 7.222853 7.138460 2.448957 8.006099 8.865952 7.574714 8.010581 7.885403 8.285547 10.004426 8.883436 10.019827 0.000000 1.477359 5.553395 4.517288 5.453618 5.832216 6.963616 5.655901 3.058261 5.894015 5.697062 2.472931 6.075770 8.087292 7.402232 6.609224 6.106315 6.282487 9.379324 8.799966 9.704313 2.442312 0.000000 4.156541 2.185534 1.109909 2.836195 3.501728 2.800735 4.058102 2.176642 4.359332 3.085977 2.716900 5.143901 4.142861 2.822795 5.792914 4.408666 5.273266 5.143166 4.156092 5.156804 5.088880 4.719716 0.000000 4.118540 2.187397 1.108807 3.506459 2.839312 2.790670 4.359778 2.171227 4.031740 4.321965 2.804912 5.675725 4.148998 2.776652 5.267109 5.642358 6.206227 5.139041 4.113181 5.132394 5.019101 5.052311 1.781603 0.000000 5.662092 2.306758 2.985875 3.425724 1.093691 2.950705 3.378187 3.515267 2.198520 4.785693 4.807952 4.727524 3.480661 3.830219 2.952178 5.813186 5.788236 4.617723 4.889684 5.226807 6.861723 6.285017 4.003930 2.852574 0.000000 2.691614 2.929957 2.190425 3.507784 2.785097 4.339558 3.668836 1.105624 3.263474 4.468968 2.164020 4.724376 5.412346 4.941810 4.122071 5.363425 5.468761 6.704395 6.334711 7.106623 4.023636 3.291780 3.096294 2.490159 3.026291 0.000000 2.867983 2.810479 2.175258 2.659869 3.302942 4.265921 3.078340 1.105358 3.452570 3.156811 2.188273 3.844580 5.294241 4.947337 4.570005 3.895507 4.188541 6.613689 6.343836 7.070617 4.260819 2.827377 2.567097 3.082399 4.011348 1.779570 0.000000 2.164624 4.246267 2.823156 4.548093 5.108761 5.256754 5.402241 2.185509 5.700492 4.640087 1.124919 6.210588 6.579159 5.267383 6.882385 5.553058 6.265070 7.659861 6.570378 7.663981 2.796757 2.764451 2.534143 3.240830 5.520881 3.091004 2.500784 0.000000 2.097539 4.218481 2.702273 5.025796 4.723220 5.164575 5.735944 2.169796 5.564109 5.549057 1.108718 6.793349 6.535853 5.069958 6.600448 6.632558 7.180949 7.579028 6.360613 7.511334 2.578170 3.400744 2.912984 2.506195 4.776386 2.553257 3.090143 1.791917 0.000000 6.010052 2.958335 3.285375 2.179401 4.323346 3.251694 3.457307 3.988999 4.542386 1.096344 4.845457 3.957726 3.850959 3.796546 5.979984 2.188489 3.456677 4.776628 4.735609 5.168338 7.105691 5.938484 2.728886 4.234562 5.246132 4.851805 3.543891 4.413820 5.423447 0.000000 7.105686 4.612327 5.598714 3.464043 4.226855 5.619738 2.188796 5.345180 2.951621 3.957638 6.732045 1.096177 5.478790 6.979312 3.025813 3.455087 2.186326 6.722259 7.998198 7.896195 8.573995 6.556550 6.108113 6.463288 5.149170 5.252913 4.580884 7.033149 7.510876 5.053879 0.000000 7.820016 2.730724 4.261635 2.818011 2.865556 2.176453 3.044845 5.294865 3.073191 3.593519 6.695717 3.959226 1.096165 3.427378 4.088652 4.385184 4.538571 2.172554 3.909325 3.440528 9.101056 8.065298 4.628827 4.652414 3.440129 5.421988 5.252149 6.902997 6.923036 4.019416 4.591803 0.000000 5.993126 2.844924 2.536240 4.026121 3.971417 2.185847 5.217729 4.025301 5.172180 4.435712 4.535502 6.470230 3.435648 1.093951 6.545524 5.853406 6.725605 3.912597 2.164666 3.433021 6.733441 6.821566 2.276642 2.200635 4.068596 4.581236 4.640669 4.494652 4.222786 3.944999 7.398144 4.344763 0.000000 7.613961 4.490356 5.665754 4.212812 3.310742 5.253437 2.953393 5.665430 2.168140 5.347649 7.162479 3.249120 4.925425 6.611733 1.107438 5.508246 4.626592 6.061373 7.501255 7.273435 9.049352 7.542751 6.514244 6.114790 3.723843 5.154524 5.410023 7.778380 7.601766 6.313565 2.829073 4.011724 7.144309 0.000000 6.802727 4.249201 5.118696 4.525663 2.754117 5.105746 3.549299 5.036690 2.169422 5.866534 6.417255 4.322246 5.111702 6.281232 1.102857 6.359162 5.712842 6.265582 7.255845 7.257036 8.141156 7.011455 6.138508 5.295442 2.685764 4.271865 5.100692 7.221827 6.663892 6.696563 4.126394 4.485066 6.642970 1.788224 0.000000 6.290332 4.478688 5.225366 4.220057 3.299748 5.656801 2.964049 4.760417 2.167048 5.361854 6.122202 3.268763 5.762792 6.923042 1.107411 5.528091 4.648222 7.063954 8.043928 8.113459 7.711552 6.129933 6.140928 5.707126 3.709419 4.093445 4.470907 6.843202 6.645348 6.330368 2.850851 5.025559 7.199341 1.778480 1.787662 0.000000 7.202941 4.831768 5.353118 3.424527 5.771755 5.356221 3.911746 5.532064 5.374390 2.183204 6.421326 3.449984 5.517976 6.178606 6.482439 1.095954 2.177573 6.439405 7.017730 7.141875 8.382347 6.612852 4.997872 6.420561 6.844020 6.252018 4.663134 5.991011 7.261786 2.517613 4.353844 5.234515 6.434666 6.557341 7.453447 6.580162 0.000000 7.680148 5.434690 6.230157 3.913113 5.736231 6.250923 3.429625 6.071308 4.794860 3.452157 7.213162 2.180704 6.160848 7.424891 5.373038 2.176749 1.096141 7.247479 8.353768 8.283941 9.035638 6.895451 6.304032 7.280681 6.807373 6.410139 5.090191 7.121371 8.128868 4.355126 2.516314 5.462361 7.795323 5.220166 6.465380 5.244585 2.498365 0.000000 9.852274 4.733396 6.029945 5.052167 5.059027 3.454954 5.514574 7.344736 5.509636 5.466235 8.571203 6.310490 2.172866 3.915013 6.390109 6.262115 6.644015 1.096125 3.433734 2.181492 10.995632 10.249356 6.155577 6.159527 5.305638 7.559283 7.445467 8.656036 8.603625 5.506247 6.926817 2.497492 5.008720 6.181658 6.586223 7.405076 6.851412 7.461475 0.000000 8.460478 4.788182 4.949293 5.801782 5.746446 3.451690 6.943134 6.474998 6.892480 6.042775 6.999978 8.113802 3.909421 2.176807 8.171951 7.355264 8.282905 3.434651 1.096288 2.176855 9.118548 9.287339 4.639520 4.584124 5.722093 6.966509 7.013279 6.876312 6.613516 5.442321 9.023999 5.005583 2.480891 8.543614 8.198595 9.010753 7.797685 9.296053 4.344441 0.000000 10.129086 5.506114 6.301981 6.212885 6.180629 3.954332 7.080606 7.819362 7.045084 6.472717 8.706777 8.074580 3.443463 3.448109 8.133030 7.543589 8.273093 2.185358 2.181017 1.095839 11.017336 10.771171 6.173508 6.146935 6.227922 8.183981 8.155737 8.659753 8.494312 6.101976 8.859096 4.346815 4.336260 8.181673 8.197215 9.117680 7.993786 9.181057 2.518492 2.513748 0.000000 2.122251 6.442293 4.972399 7.094534 6.747469 7.474112 7.619692 4.054334 7.414068 7.541584 2.673925 8.507355 8.829402 7.359826 8.207297 8.435089 8.876180 9.890458 8.606544 9.798581 1.104962 3.397249 5.140508 4.778400 6.718841 4.156199 4.721892 3.143035 2.318882 7.450782 9.094103 9.155340 6.459335 9.273016 8.207103 8.014430 8.983491 9.702611 10.909627 8.756455 10.757861 0.000000 2.181564 6.737174 5.276268 7.055827 7.299677 7.814307 7.668637 4.279360 7.805482 7.182526 2.797817 8.345609 9.158058 7.742113 8.716697 7.896850 8.442059 10.245578 9.005164 10.184840 1.121181 2.787929 5.158996 5.409615 7.525784 4.713456 4.593017 2.681057 2.997987 7.016539 8.996920 9.449490 6.854033 9.713911 8.934378 8.444404 8.257966 9.158034 11.255818 9.171589 11.154235 1.800243 0.000000 2.122263 7.237969 5.899079 7.580809 7.435457 8.479521 7.894750 4.634706 7.807984 7.948231 3.403731 8.536955 9.759835 8.588381 8.437784 8.582993 8.856340 10.943194 9.916104 11.021160 1.105062 2.670880 6.099715 5.966529 7.546959 4.659631 4.961397 3.809797 3.586638 8.003169 8.999027 9.920144 7.778364 9.485529 8.548061 8.015639 9.084086 9.533542 11.909167 10.179402 12.033087 1.788011 1.799194 0.000000 2.129463 4.974386 4.205862 4.708062 5.127841 6.463892 4.722690 2.723434 5.000440 5.036521 2.746099 5.059640 7.464796 7.095251 5.654136 5.344226 5.353090 8.809129 8.503164 9.277932 3.398259 1.102492 4.540812 4.875034 5.678855 2.848445 2.218303 3.138657 3.753764 5.456040 5.481860 7.320661 6.663277 6.544368 6.144257 5.129537 5.945645 5.957382 9.610939 9.105237 10.363160 4.228582 3.821371 3.648544 0.000000 2.117435 6.546052 5.541402 6.435476 6.674819 7.988107 6.490986 4.041452 6.649193 6.712363 3.418409 6.813961 9.087611 8.448226 7.180593 7.018425 7.064737 10.400220 9.851136 10.751761 2.640823 1.104792 5.801844 6.005555 7.064089 4.078498 3.834477 3.771984 4.206812 7.005341 7.164146 9.016236 7.858875 8.121702 7.537180 6.573737 7.510862 7.584515 11.253064 10.333724 11.823127 3.641402 3.070502 2.388729 1.783473 0.000000 2.176686 5.832481 4.770792 5.585605 6.359760 7.152238 5.959412 3.494623 6.430691 5.551351 2.793122 6.277651 8.285679 7.513314 7.285465 5.882424 6.231700 9.529806 8.870761 9.798837 2.804064 1.121383 4.716009 5.405917 6.915981 4.013806 3.116661 2.612448 3.768555 5.659691 6.859917 8.310823 6.907221 8.151162 7.785058 6.852829 6.215636 6.786963 10.409560 9.312647 10.841962 3.819485 2.686552 3.143595 1.799908 1.801116 0.000000 0.3373394 0.1901720 0.1518204 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= 261 261 262 262 262 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 16653 NPrTT= 83973 LenC2= 14747 LenP2D= 46308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.25D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 261 261 261 261 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -868.333880448168 -868.483152233023 -0.149271784855 -868.727113465897 -0.243961232874 -868.723373354098 0.003740111799 -868.732527156004 -0.009153801906 -868.733352665523 -0.000825509519 -868.733394525433 -0.000041859910 -868.733400286832 -0.000005761398 -868.733417529164 -0.000017242333 -868.733423871385 -0.000006342220 -868.733423190318 0.000000681066 -868.733423999634 -0.000000809315 -868.733424013204 -0.000000013571 -868.733424014209 -0.000000001005 -868.733424014304 -0.000000000095 -868.733424014334 -0.000000000030 -868.733424014 16 8.655598161484e+02 -5.544237891717e+03 2.046387582112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21260733e-01 -1.36213766e-02 -1.71610415e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009498328 0.000642009 0.004601025 -0.008057579 0.007190371 0.011937310 -0.020401111 0.004492344 0.003513583 0.002262748 -0.008974192 -0.003432388 0.003082406 -0.021983407 0.004618683 -0.009159027 0.000043452 -0.000748267 0.000502121 -0.000113239 0.004159963 -0.001323383 -0.007960535 -0.002782119 -0.001479379 0.010617507 -0.000734863 0.001594201 -0.009277357 -0.000616530 0.007446375 0.006980078 0.013437168 -0.002532338 0.013173995 0.001682069 0.014669328 0.006912674 0.002271439 0.008516562 -0.015445469 -0.006948773 0.000158047 -0.001374966 0.006725517 -0.001980064 0.009747787 -0.010821856 -0.001373636 0.007969330 -0.008238822 0.006587444 0.006797832 0.002706592 0.006367735 -0.007012100 -0.002994198 0.012834038 -0.007865776 -0.002962568 -0.004538355 -0.000876975 0.009700244 -0.011028334 0.010674944 0.008486245 0.004491966 -0.002258939 -0.004918530 0.005122537 -0.004194844 0.002034289 0.001754894 -0.007222648 0.004522642 -0.000798846 0.001969800 0.004663925 -0.000699765 0.006093632 -0.002446878 0.002425952 -0.004433716 -0.016066147 -0.000910994 -0.006141462 0.003913516 0.001956925 -0.006206915 -0.004597358 -0.001206511 0.005483898 0.005120259 -0.005598543 0.005265655 0.002438367 -0.008377484 0.001825256 0.001055393 0.003484864 0.007610237 0.000842042 0.000313124 -0.002347066 0.004899400 -0.005980102 0.005598889 0.000504961 -0.000067960 0.001600634 -0.006326192 -0.000930569 0.005731168 -0.002952458 0.005555718 0.003644370 0.001555876 0.000796246 -0.006234122 -0.002566605 0.006506147 -0.002648807 -0.000922481 0.003044135 -0.005012424 0.002933675 -0.001723608 -0.005891671 -0.014304906 -0.005216854 0.003392309 0.000425703 0.005862412 0.002291007 0.000486776 -0.006539982 -0.001814521 0.000638114 0.004086828 -0.000458029 -0.014492839 0.021983407 0.006539902 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.753123769418 -868.753130967504 -0.000007198086 -868.753130944832 0.000000022672 -868.753131010421 -0.000000065590 -868.753131011340 -0.000000000919 -868.753131012760 -0.000000001420 -868.753131012811 -0.000000000051 -868.753131012808 0.000000000003 -868.753131013 8 8.640469423171e+02 -5.467489985727e+03 2.008918627695e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240584 IEndB= 240584 NGot= 402653184 MDV= 402502411 LenX= 402502411 LenY= 402429070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.980807 -9.922908 -9.913164 -9.909895 -9.909810 -9.905042 -9.903524 -9.903336 -9.902554 -9.901927 -9.901720 -9.901280 -9.900768 -9.900526 -9.900242 -9.899902 -9.898877 -9.896771 -9.896070 -9.894159 -9.892925 -9.880384 -0.826346 -0.804380 -0.769770 -0.743222 -0.716275 -0.687535 -0.669879 -0.666815 -0.657929 -0.639063 -0.627640 -0.619930 -0.582770 -0.550101 -0.542230 -0.533832 -0.528945 -0.505023 -0.496692 -0.488259 -0.458710 -0.428735 -0.422387 -0.414625 -0.413981 -0.407215 -0.399416 -0.395459 -0.391052 -0.385718 -0.377880 -0.375536 -0.367994 -0.364143 -0.360358 -0.350790 -0.338642 -0.336427 -0.328344 -0.324729 -0.320014 -0.316936 -0.314845 -0.310740 -0.303757 -0.297652 -0.293269 -0.288366 -0.282312 -0.276083 -0.271349 -0.249738 -0.223844 -0.220158 -0.212137 -0.184887 -0.152172 -0.054393 -0.036555 -0.033399 -0.027416 0.017802 0.078418 0.083457 0.087800 0.095875 0.099770 0.107254 0.108468 0.111842 0.114443 0.121592 0.124835 0.130402 0.131192 0.135326 0.139669 0.142211 0.143793 0.148152 0.150755 0.154063 0.157760 0.164669 0.167038 0.172201 0.176843 0.179326 0.183087 0.192551 0.194032 0.195993 0.198727 0.209876 0.213307 0.219345 0.225996 0.231369 0.233256 0.237768 0.243304 0.248199 0.249892 0.254706 0.259108 0.263401 0.266845 0.273844 0.276808 0.285371 0.290259 0.296131 0.297981 0.305485 0.309682 0.315023 0.324884 0.332109 0.340191 0.350814 0.352019 0.355823 0.357530 0.358969 0.360502 0.366886 0.369832 0.372628 0.378092 0.380246 0.389840 0.395630 0.401921 0.406359 0.406531 0.416250 0.417815 0.423421 0.428403 0.432011 0.436886 0.446295 0.449587 0.457905 0.466422 0.480485 0.485036 0.492160 0.496439 0.510953 0.521311 0.523706 0.536953 0.539105 0.547596 0.562060 0.568410 0.583156 0.589285 0.598172 0.610226 0.621125 0.626796 0.629463 0.643806 0.649160 0.657038 0.673818 0.684603 0.690847 0.703394 0.722381 0.752770 0.775928 0.784090 0.792980 0.817809 0.836765 0.852408 0.885818 0.902927 0.906503 0.920018 0.926978 0.932795 0.935685 0.951998 0.963790 0.978302 0.982960 0.995783 1.004879 1.024638 1.034543 1.038318 1.049935 1.051381 1.068920 1.072289 1.082508 1.093661 1.111860 1.111985 1.124546 1.133035 1.142420 1.152702 1.160585 1.176852 1.203627 1.211753 1.220567 1.231616 1.256048 1.284882 1.298432 1.313155 1.328165 1.340974 1.362780 1.406560 1.450397 1.481172 1.497613 1.537835 1.581273 22.311959 22.397898 22.511561 22.533059 22.566659 22.579490 22.584902 22.593166 22.602339 22.602996 22.628815 22.651103 22.660939 22.690266 22.699382 22.709694 22.726161 22.761747 22.785257 22.791786 22.814186 31.542462 22.050064 15.956770 15.955108 15.958578 15.954869 15.952319 15.951923 15.957690 15.955881 15.954819 15.956224 15.955428 15.957703 15.954457 15.955725 15.955980 15.954385 15.957164 15.954132 15.953929 15.955947 15.956432 1.743224 1.423466 1.486808 1.476638 1.455085 1.468409 1.599904 1.621154 1.552505 1.585041 1.416532 1.465144 1.526369 1.412639 1.482435 1.510960 1.514014 1.362828 1.437460 1.152621 1.016214 1.191958 1.035112 1.223681 1.227473 1.215890 1.167794 1.312363 1.277656 1.155117 1.061631 1.084867 1.196247 1.163764 1.292816 1.192080 1.169191 1.078298 1.250515 1.054578 1.157790 1.287883 1.122949 1.211546 1.401937 1.298651 1.403856 1.326777 1.470324 1.209153 1.374878 1.154695 1.171039 1.140171 1.209848 1.255260 1.650701 1.430782 1.412242 1.383444 1.431671 1.523509 1.098378 1.044064 1.107251 1.538616 1.145019 1.240112 1.472828 1.413734 1.208698 1.129108 1.262125 1.210336 1.140073 1.120103 1.101803 1.075240 1.146628 1.187204 1.183625 1.241654 1.059922 1.140717 1.277799 1.065593 1.268599 1.231968 1.370457 1.271490 1.323453 1.371896 1.181104 1.440510 1.380636 1.090099 1.345928 1.258175 1.504102 1.312348 1.168382 1.121340 1.247326 1.287284 1.432230 1.244317 1.501799 1.494018 1.343716 1.354908 1.561940 1.623820 1.457073 1.561410 1.329937 1.647781 1.424976 1.172430 1.432719 1.953586 1.642095 1.650383 1.867383 1.640599 1.855529 1.703071 1.707420 1.832017 1.960075 2.009468 1.988464 1.894638 1.684571 1.918938 1.810746 1.818090 1.824536 2.078692 1.952401 1.801264 2.223958 1.855596 2.018871 1.879981 2.074345 2.213406 1.960784 2.167205 1.984899 2.155509 1.986052 2.125909 1.963913 1.981162 1.806286 1.788720 1.942775 2.057203 2.068064 1.809999 2.179994 2.609028 2.523166 2.930011 2.845516 1.868875 2.490652 2.027481 2.295900 2.252074 2.528182 2.922988 2.195358 2.432235 2.535084 2.469283 2.278921 2.347782 2.996486 2.906650 2.822253 2.901224 2.824978 2.946184 2.763574 3.000916 2.967303 2.911907 2.751938 2.859197 2.892691 2.841788 2.754420 2.765175 2.968474 2.618281 2.975553 3.028066 2.699366 2.753907 2.683727 2.685109 2.678122 2.795239 2.758032 2.696242 2.685672 2.630537 2.590953 2.644205 2.607926 2.574129 2.650123 3.009627 2.660538 2.714826 2.748288 2.907332 2.844998 2.830123 3.005768 3.458798 2.922961 3.288534 3.239518 3.211835 57.408902 57.406847 57.406880 57.392884 57.405644 57.409044 57.407747 57.406107 57.399049 57.403658 57.393532 57.401964 57.399832 57.396501 57.395932 57.392419 57.395875 57.402954 57.385720 57.383595 57.395111 80.072109 8.640469423172D+02 PT8962.700S 2017-08-22T09:40:27.000+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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.034084 0.081311 -0.521786 0.258149 -0.543399 0.448135 0.183653 -0.417783 0.310202 -0.440908 -0.398583 -0.435143 -0.395603 -0.413587 -0.832247 -0.249177 -0.243702 -0.253010 -0.271288 -0.251635 -0.641099 -0.666782 0.199266 0.211839 0.280827 0.236490 0.241135 0.174278 0.220908 0.254021 0.248458 0.253945 0.258339 0.231061 0.238084 0.233628 0.228834 0.226726 0.227679 0.227090 0.230162 0.227658 0.188536 0.227217 0.249957 0.218202 0.194029 0.00000 -9.90504 -9.90352 -9.90334 -9.90255 -9.90193 -9.90172 -9.90128 -9.90077 -9.90053 -9.90024 -9.89990 -9.89888 -9.89677 -9.89607 -9.89416 -9.89293 -9.88038 -0.82635 -0.80438 -0.76977 -0.74322 -0.71627 -0.68754 -0.66988 -0.66682 -0.65793 -0.63906 -0.62764 -0.61993 -0.58277 -0.55010 -0.54223 -0.53383 -0.52895 -0.50502 -0.49669 -0.48826 -0.45871 -0.42873 -0.42239 -0.41463 -0.41398 -0.40721 -0.39942 -0.39546 -0.39105 -0.38572 -0.37788 -0.37554 -0.36799 -0.36414 -0.36036 -0.35079 -0.33864 -0.33643 -0.32834 -0.32473 -0.32001 -0.31694 -0.31484 -0.31074 -0.30376 -0.29765 -0.29327 -0.28837 -0.28231 -0.27608 -0.27135 -0.24974 -0.22384 -0.22016 -0.21214 -0.18489 -0.15217 -0.05439 -0.03656 -0.03340 -0.02742 0.01780 0.07842 0.08346 0.08780 0.09587 0.09977 0.10725 0.10847 0.11184 0.11444 0.12159 0.12484 0.13040 0.13119 0.13533 0.13967 0.14221 0.14379 0.14815 0.15076 0.15406 0.15776 0.16467 0.16704 0.17220 0.17684 0.17933 0.18309 0.19255 0.19403 0.19599 0.19873 0.20988 0.21331 0.21935 0.22600 0.23137 0.23326 0.23777 0.24330 0.24820 0.24989 0.25471 0.25911 0.26340 0.26684 0.27384 0.27681 0.28537 0.29026 0.29613 0.29798 0.30548 0.30968 0.31502 0.32488 0.33211 0.34019 0.35081 0.35202 0.35582 0.35753 0.35897 0.36050 0.36689 0.36983 0.37263 0.37809 0.38025 0.38984 0.39563 0.40192 0.40636 0.40653 0.41625 0.41781 0.42342 0.42840 0.43201 0.43689 0.44630 0.44959 0.45790 0.46642 0.48049 0.48504 0.49216 0.49644 0.51095 0.52131 0.52371 0.53695 0.53910 0.54760 0.56206 0.56841 0.58316 0.58928 0.59817 0.61023 0.62112 0.62680 0.62946 0.64381 0.64916 0.65704 0.67382 0.68460 0.69085 0.70339 0.72238 0.75277 0.77593 0.78409 0.79298 0.81781 0.83676 0.85241 0.88582 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.15941 0.83091 0.83337 0.73491 0.89174 0.89808 1.21544 0.06676 0.03951 0.40640 1.17432 0.81370 0.71877 0.63042 0.86175 0.87787 0.86071 0.05364 -0.07171 0.05749 1.17430 0.81411 0.71826 0.69094 0.85709 0.87672 0.91714 0.08229 0.15864 0.18686 1.17438 0.81368 0.74952 0.46146 0.76933 0.88818 0.92792 0.20967 -0.16309 -0.08605 1.17443 0.81392 0.74645 0.58263 0.76995 0.92002 0.89455 0.24030 0.13502 0.22201 1.17443 0.81384 0.75010 0.44850 0.89087 0.90301 0.77283 -0.14334 -0.22484 0.17469 1.17437 0.81374 0.75309 0.47762 0.77571 0.92577 0.90326 0.20966 -0.14311 -0.06059 1.17425 0.81411 0.71987 0.64600 0.84904 0.89422 0.92727 0.05774 0.13214 0.18537 1.17442 0.81390 0.75666 0.37906 0.76781 0.91865 0.88928 0.21070 -0.06958 -0.13657 1.17436 0.81399 0.74905 0.56328 0.76834 0.92382 0.93093 0.23504 0.15623 0.11851 1.17437 0.81416 0.73064 0.63040 0.80086 0.90460 0.91054 0.01064 0.15232 0.22449 1.17436 0.81401 0.74771 0.56898 0.77146 0.92485 0.92298 0.25895 0.13232 0.10239 1.17438 0.81398 0.75210 0.55672 0.91658 0.92834 0.77012 0.01234 0.21821 0.23300 1.17437 0.81401 0.74877 0.57034 0.93343 0.90889 0.77743 0.09645 0.15408 0.25559 1.17417 0.81431 0.72153 0.72615 0.92303 0.91722 0.89716 0.22101 0.23100 0.19805 1.17442 0.81414 0.75417 0.52969 0.76288 0.90368 0.93466 0.24616 -0.02337 0.14638 1.17442 0.81414 0.75412 0.53424 0.76165 0.92776 0.91197 0.24642 0.11977 -0.00783 1.17441 0.81411 0.75405 0.53163 0.93182 0.90750 0.76678 0.09406 0.03466 0.23279 1.17441 0.81409 0.75304 0.53291 0.91375 0.92146 0.76942 -0.03271 0.15150 0.24236 1.17442 0.81415 0.75440 0.53809 0.93277 0.90136 0.76965 0.12136 0.01564 0.22803 1.17431 0.81431 0.73469 0.68078 0.88349 0.85945 0.92769 0.17654 0.15031 0.21486 1.17429 0.81434 0.73335 0.69338 0.93116 0.84093 0.90342 0.21234 0.12806 0.19760 0.51350 0.28711 0.51433 0.28489 0.51538 0.21431 0.51123 0.26627 0.51531 0.25626 0.51026 0.31855 0.51655 0.27734 0.51561 0.23802 0.51623 0.24314 0.51560 0.23671 0.52008 0.23146 0.50712 0.26448 0.51035 0.25317 0.50689 0.26255 0.51608 0.26056 0.51621 0.26179 0.51640 0.26103 0.51664 0.26181 0.51617 0.25733 0.51393 0.26249 0.50874 0.30739 0.51341 0.26617 0.51532 0.24314 0.51346 0.27040 0.50814 0.30854 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.076532 0.023043 -0.476357 0.255005 -0.499269 0.439900 0.170462 -0.400032 0.295665 -0.433538 -0.353018 -0.418000 -0.375752 -0.433355 -0.823648 -0.242809 -0.236648 -0.241823 -0.240242 -0.249881 -0.616421 -0.628880 0.199390 0.200771 0.270313 0.222498 0.228428 0.171184 0.206105 0.246368 0.240629 0.247697 0.248455 0.228401 0.236482 0.230566 0.223357 0.221998 0.222574 0.221546 0.226497 0.223578 0.183866 0.220422 0.241547 0.216146 0.183314 0.00000 -1.48474512e-01 5.42330127e-03 -1.22749523e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3774 0.0138 -0.3120 0.4898 -130.0964 -121.2541 -129.5808 -0.3051 3.3874 4.0115 -3.1193 5.7230 -2.6037 -0.3051 3.3874 4.0115 58.0086 20.9481 -3.8367 12.1737 -11.3538 -14.4116 11.9005 22.8606 -3.9283 4.4079 -5808.4787 -2929.4971 -1241.5282 -125.9121 10.0707 -148.3375 -21.9107 -29.1611 -56.2171 -1530.6016 -1377.7246 -716.9762 49.1843 -38.9568 -27.2358 0 -868.753131 6.199E-9 3.361E-6 -2.3191333,4.254931,-1.9357976,-0.2268253,2.5184367,2.9824563 C01 [X(C21H25N1)] -0.1484745 0.0054233 -0.1227495 @ 0.000005014 0.000001440 -0.000011780 -0.000014871 -0.000012108 -0.000007765 0.000013150 0.000005623 0.000000774 0.000001353 0.000004930 0.000005185 0.000000718 0.000001878 0.000002395 0.000006645 0.000010299 0.000002559 -0.000001244 -0.000001989 -0.000002733 -0.000005484 0.000004304 0.000001126 0.000001899 -0.000002150 0.000001738 0.000000918 -0.000000907 -0.000003263 -0.000008608 -0.000000968 0.000006177 0.000000193 0.000002985 -0.000003063 -0.000004876 -0.000002331 -0.000000610 0.000002646 -0.000004645 0.000000268 -0.000000602 0.000002115 -0.000001125 0.000000215 -0.000003110 -0.000002052 -0.000001006 -0.000000030 0.000000750 0.000002326 -0.000002642 -0.000000105 -0.000000752 -0.000000628 0.000001139 0.000002481 0.000001600 0.000000643 0.000001033 0.000003283 0.000006283 0.000001778 -0.000008839 0.000004596 -0.000002203 -0.000002120 0.000000169 -0.000001085 -0.000000386 0.000000644 -0.000000316 0.000000634 0.000000439 0.000001203 -0.000000960 -0.000000021 -0.000001969 0.000001380 0.000002043 0.000003440 0.000000840 -0.000001215 0.000000220 -0.000000808 0.000001673 -0.000000082 -0.000001736 -0.000000110 -0.000000627 0.000000586 -0.000001058 0.000000807 0.000001779 -0.000000149 -0.000000167 -0.000000203 0.000000850 0.000000655 0.000001452 -0.000000965 -0.000000572 0.000001276 0.000000156 -0.000000494 0.000001765 -0.000001349 -0.000000037 -0.000000502 -0.000001347 0.000000074 -0.000000142 -0.000002045 -0.000000662 0.000002212 0.000000450 -0.000000562 -0.000000919 0.000001182 0.000000261 -0.000000269 0.000001193 0.000000849 -0.000000259 0.000000153 -0.000001033 -0.000001963 -0.000000669 -0.000001443 -0.000000626 0.000001420 0.000001646 0.000000948 0.000000004 -0.000001480 -0.000000027 -0.000000684 0.000000650 -0.000000059 -0.000001904 266.23139999999984 AuxInfo=1/0/N:15,21,22,20,18,19,17,16,8,13,14,12,10,3,11,5,9,6,7,4,2,1/E:(2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:47NCCC3C3C3C3CC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s3;s5s7;s4;s1s8;s7;s6;s6;s9;s10;s12s16;s13;s14;s18s19;s1;s1;s3;s3;s5;s8;s8;s11;s11;s10;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000114410 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C21H25N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 266.23139999999984 0 1 AuxInfo=1/0/N:15,21,22,20,18,19,17,16,8,13,14,12,10,3,11,5,9,6,7,4,2,1/E:(2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:47NCCC3C3C3C3CC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s3;s5s7;s4;s1s8;s7;s6;s6;s9;s10;s12s16;s13;s14;s18s19;s1;s1;s3;s3;s5;s8;s8;s11;s11;s10;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1371.inp" -scrdir="/scratch/" chk=000114410-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114410 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000171 0.000054 0.107956 0.025273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.527144e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1725.7712774875 270 628 270 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 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 0 266.23139999999984 AuxInfo=1/0/N:15,21,22,20,18,19,17,16,8,13,14,12,10,3,11,5,9,6,7,4,2,1/E:(2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:47NCCC3C3C3C3CC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s3;s5s7;s4;s1s8;s7;s6;s6;s9;s10;s12s16;s13;s14;s18s19;s1;s1;s3;s3;s5;s8;s8;s11;s11;s10;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.149663 0.000000 3.875426 1.565955 0.000000 5.462777 1.539800 2.559884 0.000000 5.420660 1.536334 2.556086 2.371935 0.000000 6.446478 1.552734 2.586780 2.550161 2.534463 0.000000 5.826665 2.424918 3.513636 1.425858 2.315841 3.519203 0.000000 2.530404 2.623504 1.544175 3.075648 3.065326 3.988794 3.612137 0.000000 5.802807 2.418845 3.502934 2.364423 1.371254 3.499355 1.484391 3.606596 0.000000 5.894250 2.663136 3.292720 1.402531 3.758548 3.283223 2.458501 3.771220 3.697724 0.000000 1.483240 3.971173 2.544350 4.456407 4.525603 5.127729 5.104490 1.542463 5.138011 4.873378 0.000000 6.554780 3.767332 4.744413 2.465118 3.697687 4.761031 1.412068 4.630193 2.633163 2.861466 6.015359 0.000000 7.690476 2.560631 3.906390 3.048112 3.057969 1.422036 3.675952 5.175641 3.672571 3.715619 6.438545 4.730587 0.000000 6.692810 2.613379 2.929983 3.717764 3.672967 1.417185 4.842417 4.472956 4.802682 4.182591 5.262536 6.075263 2.434275 0.000000 6.594519 3.888118 4.863731 3.807058 2.585576 4.864501 2.638297 4.730362 1.506269 5.060627 6.189243 3.249305 4.835741 6.155156 0.000000 6.609625 3.914974 4.575621 2.430069 4.729641 4.581617 2.815845 4.747410 4.280018 1.420558 5.814606 2.461891 4.753298 5.558410 5.396860 0.000000 6.908652 4.339675 5.166909 2.817061 4.704596 5.183640 2.433191 5.107999 3.869597 2.464068 6.319914 1.417228 5.180459 6.363847 4.654609 1.416412 0.000000 8.911091 3.871769 5.052529 4.382842 4.377198 2.466647 5.043585 6.434741 5.028585 4.834671 7.590141 5.999886 1.409068 2.818919 6.082142 5.819196 6.333666 0.000000 8.069598 3.910117 4.344725 4.876575 4.830749 2.464588 5.952534 5.888189 5.909325 5.205948 6.625053 7.113657 2.813166 1.415967 7.180872 6.497798 7.338294 2.438060 0.000000 9.085826 4.410364 5.237551 5.154743 5.124620 2.858493 6.044762 6.743604 6.011552 5.489848 7.678278 7.090613 2.449180 2.453500 7.158179 6.619458 7.333940 1.415996 1.410809 0.000000 1.477161 6.384035 4.967900 6.800972 6.729181 7.546488 7.267481 3.832122 7.222853 7.138460 2.448956 8.006099 8.865952 7.574714 8.010581 7.885403 8.285547 10.004426 8.883436 10.019827 0.000000 1.477359 5.553395 4.517288 5.453618 5.832216 6.963616 5.655901 3.058261 5.894015 5.697062 2.472931 6.075770 8.087292 7.402232 6.609224 6.106315 6.282487 9.379324 8.799966 9.704314 2.442312 0.000000 4.156541 2.185535 1.109909 2.836195 3.501727 2.800736 4.058102 2.176641 4.359332 3.085977 2.716900 5.143901 4.142861 2.822795 5.792914 4.408666 5.273267 5.143165 4.156092 5.156804 5.088880 4.719716 0.000000 4.118541 2.187397 1.108807 3.506459 2.839311 2.790670 4.359777 2.171227 4.031740 4.321965 2.804912 5.675724 4.148997 2.776652 5.267109 5.642358 6.206227 5.139041 4.113180 5.132393 5.019101 5.052311 1.781602 0.000000 5.662093 2.306758 2.985874 3.425724 1.093690 2.950705 3.378187 3.515267 2.198521 4.785693 4.807951 4.727524 3.480660 3.830219 2.952178 5.813186 5.788236 4.617723 4.889683 5.226806 6.861723 6.285017 4.003929 2.852574 0.000000 2.691614 2.929957 2.190425 3.507784 2.785098 4.339559 3.668836 1.105624 3.263475 4.468968 2.164020 4.724376 5.412347 4.941810 4.122071 5.363425 5.468762 6.704396 6.334712 7.106623 4.023636 3.291780 3.096294 2.490159 3.026291 0.000000 2.867984 2.810478 2.175258 2.659869 3.302942 4.265920 3.078340 1.105358 3.452570 3.156810 2.188273 3.844580 5.294241 4.947336 4.570005 3.895507 4.188542 6.613688 6.343835 7.070617 4.260819 2.827378 2.567096 3.082399 4.011348 1.779571 0.000000 2.164625 4.246267 2.823156 4.548093 5.108761 5.256754 5.402241 2.185509 5.700492 4.640087 1.124920 6.210588 6.579159 5.267383 6.882385 5.553057 6.265070 7.659861 6.570378 7.663981 2.796757 2.764452 2.534143 3.240831 5.520881 3.091004 2.500784 0.000000 2.097538 4.218481 2.702273 5.025796 4.723220 5.164575 5.735943 2.169796 5.564109 5.549056 1.108718 6.793349 6.535853 5.069958 6.600447 6.632558 7.180949 7.579028 6.360613 7.511334 2.578170 3.400743 2.912984 2.506196 4.776386 2.553256 3.090142 1.791917 0.000000 6.010052 2.958336 3.285375 2.179401 4.323346 3.251695 3.457308 3.988999 4.542386 1.096345 4.845457 3.957726 3.850960 3.796546 5.979985 2.188490 3.456678 4.776629 4.735609 5.168338 7.105691 5.938484 2.728886 4.234561 5.246132 4.851805 3.543890 4.413819 5.423446 0.000000 7.105687 4.612326 5.598713 3.464043 4.226856 5.619737 2.188796 5.345180 2.951621 3.957637 6.732046 1.096177 5.478790 6.979312 3.025814 3.455086 2.186326 6.722259 7.998197 7.896195 8.573995 6.556551 6.108113 6.463288 5.149170 5.252914 4.580884 7.033149 7.510876 5.053879 0.000000 7.820017 2.730725 4.261636 2.818011 2.865556 2.176454 3.044845 5.294866 3.073191 3.593519 6.695718 3.959226 1.096166 3.427378 4.088653 4.385183 4.538570 2.172555 3.909325 3.440528 9.101057 8.065298 4.628827 4.652414 3.440129 5.421989 5.252149 6.902998 6.923036 4.019417 4.591803 0.000000 5.993127 2.844924 2.536240 4.026121 3.971417 2.185847 5.217729 4.025301 5.172181 4.435713 4.535502 6.470231 3.435648 1.093951 6.545524 5.853407 6.725605 3.912597 2.164666 3.433021 6.733441 6.821566 2.276643 2.200634 4.068596 4.581237 4.640669 4.494652 4.222787 3.945000 7.398144 4.344763 0.000000 7.613961 4.490356 5.665754 4.212813 3.310742 5.253437 2.953393 5.665430 2.168140 5.347649 7.162479 3.249119 4.925426 6.611733 1.107438 5.508246 4.626592 6.061374 7.501255 7.273435 9.049352 7.542751 6.514244 6.114790 3.723844 5.154525 5.410023 7.778380 7.601765 6.313566 2.829073 4.011725 7.144309 0.000000 6.802727 4.249201 5.118696 4.525663 2.754117 5.105746 3.549299 5.036690 2.169422 5.866534 6.417256 4.322246 5.111702 6.281232 1.102857 6.359162 5.712842 6.265583 7.255845 7.257036 8.141157 7.011455 6.138509 5.295443 2.685765 4.271866 5.100692 7.221827 6.663892 6.696564 4.126395 4.485066 6.642971 1.788224 0.000000 6.290331 4.478687 5.225365 4.220057 3.299748 5.656801 2.964049 4.760417 2.167048 5.361854 6.122202 3.268763 5.762792 6.923042 1.107411 5.528090 4.648222 7.063954 8.043928 8.113459 7.711551 6.129933 6.140928 5.707126 3.709419 4.093445 4.470907 6.843202 6.645347 6.330368 2.850851 5.025560 7.199341 1.778480 1.787662 0.000000 7.202942 4.831768 5.353118 3.424527 5.771755 5.356221 3.911746 5.532064 5.374390 2.183204 6.421327 3.449984 5.517976 6.178606 6.482439 1.095954 2.177573 6.439405 7.017731 7.141875 8.382347 6.612852 4.997872 6.420562 6.844020 6.252019 4.663135 5.991011 7.261786 2.517613 4.353843 5.234515 6.434666 6.557341 7.453448 6.580162 0.000000 7.680149 5.434691 6.230157 3.913113 5.736231 6.250923 3.429626 6.071308 4.794860 3.452156 7.213163 2.180705 6.160848 7.424890 5.373039 2.176749 1.096141 7.247480 8.353768 8.283941 9.035638 6.895451 6.304032 7.280681 6.807373 6.410139 5.090191 7.121371 8.128867 4.355126 2.516314 5.462361 7.795323 5.220166 6.465380 5.244585 2.498365 0.000000 9.852274 4.733396 6.029945 5.052166 5.059027 3.454954 5.514574 7.344735 5.509636 5.466235 8.571203 6.310489 2.172866 3.915013 6.390109 6.262115 6.644015 1.096126 3.433733 2.181492 10.995631 10.249356 6.155577 6.159527 5.305637 7.559284 7.445466 8.656035 8.603625 5.506247 6.926817 2.497491 5.008720 6.181658 6.586223 7.405076 6.851412 7.461475 0.000000 8.460479 4.788183 4.949294 5.801782 5.746446 3.451691 6.943134 6.474998 6.892481 6.042776 6.999978 8.113802 3.909421 2.176807 8.171951 7.355265 8.282906 3.434651 1.096288 2.176856 9.118548 9.287340 4.639521 4.584124 5.722093 6.966510 7.013278 6.876312 6.613516 5.442322 9.024000 5.005584 2.480891 8.543615 8.198596 9.010754 7.797686 9.296053 4.344441 0.000000 10.129086 5.506114 6.301981 6.212885 6.180628 3.954332 7.080606 7.819362 7.045084 6.472717 8.706776 8.074580 3.443462 3.448109 8.133031 7.543589 8.273093 2.185358 2.181016 1.095839 11.017336 10.771171 6.173508 6.146934 6.227921 8.183981 8.155736 8.659752 8.494311 6.101976 8.859096 4.346815 4.336259 8.181673 8.197215 9.117680 7.993786 9.181057 2.518493 2.513748 0.000000 2.122250 6.442293 4.972399 7.094534 6.747469 7.474112 7.619692 4.054335 7.414068 7.541584 2.673924 8.507355 8.829402 7.359826 8.207297 8.435089 8.876180 9.890458 8.606545 9.798582 1.104962 3.397249 5.140508 4.778400 6.718841 4.156199 4.721892 3.143036 2.318882 7.450782 9.094103 9.155340 6.459335 9.273016 8.207103 8.014429 8.983492 9.702611 10.909627 8.756456 10.757861 0.000000 2.181564 6.737174 5.276268 7.055827 7.299678 7.814307 7.668637 4.279360 7.805482 7.182526 2.797817 8.345610 9.158058 7.742113 8.716697 7.896850 8.442060 10.245578 9.005164 10.184841 1.121180 2.787929 5.158996 5.409616 7.525784 4.713456 4.593017 2.681058 2.997987 7.016539 8.996920 9.449490 6.854033 9.713911 8.934378 8.444403 8.257966 9.158035 11.255819 9.171590 11.154235 1.800243 0.000000 2.122263 7.237969 5.899079 7.580809 7.435458 8.479522 7.894750 4.634706 7.807984 7.948231 3.403730 8.536956 9.759835 8.588381 8.437784 8.582994 8.856341 10.943194 9.916105 11.021160 1.105063 2.670880 6.099715 5.966529 7.546959 4.659631 4.961397 3.809798 3.586638 8.003169 8.999027 9.920145 7.778364 9.485529 8.548061 8.015639 9.084086 9.533542 11.909167 10.179402 12.033087 1.788011 1.799193 0.000000 2.129463 4.974387 4.205862 4.708063 5.127842 6.463892 4.722691 2.723435 5.000440 5.036521 2.746099 5.059640 7.464797 7.095251 5.654136 5.344226 5.353090 8.809130 8.503165 9.277932 3.398260 1.102492 4.540813 4.875035 5.678856 2.848445 2.218304 3.138657 3.753764 5.456040 5.481860 7.320661 6.663278 6.544368 6.144257 5.129536 5.945645 5.957382 9.610939 9.105238 10.363160 4.228582 3.821371 3.648544 0.000000 2.117435 6.546052 5.541402 6.435477 6.674820 7.988107 6.490986 4.041452 6.649193 6.712363 3.418409 6.813962 9.087611 8.448226 7.180593 7.018425 7.064737 10.400220 9.851136 10.751761 2.640824 1.104792 5.801844 6.005556 7.064089 4.078497 3.834477 3.771984 4.206812 7.005341 7.164146 9.016237 7.858875 8.121702 7.537181 6.573736 7.510862 7.584515 11.253063 10.333724 11.823127 3.641402 3.070501 2.388729 1.783473 0.000000 2.176686 5.832481 4.770792 5.585605 6.359761 7.152238 5.959413 3.494623 6.430691 5.551351 2.793122 6.277651 8.285680 7.513314 7.285466 5.882425 6.231701 9.529806 8.870762 9.798837 2.804064 1.121383 4.716009 5.405918 6.915981 4.013806 3.116662 2.612448 3.768555 5.659691 6.859917 8.310823 6.907222 8.151163 7.785058 6.852829 6.215637 6.786964 10.409560 9.312647 10.841962 3.819485 2.686552 3.143595 1.799908 1.801115 0.000000 C21H25N 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 0 266.23139999999984 AuxInfo=1/0/N:15,21,22,20,18,19,17,16,8,13,14,12,10,3,11,5,9,6,7,4,2,1/E:(2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,20.3/rA:47NCCC3C3C3C3CC3C3CC3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s4;s3;s5s7;s4;s1s8;s7;s6;s6;s9;s10;s12s16;s13;s14;s18s19;s1;s1;s3;s3;s5;s8;s8;s11;s11;s10;s12;s13;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3373394 0.1901720 0.1518203 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= 16653 NPrTT= 83973 LenC2= 14747 LenP2D= 46308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.25D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 260 261 261 261 261 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -868.389546043916 -868.525640630765 -0.136094586848 -868.746941329765 -0.221300699000 -868.745303174878 0.001638154887 -868.752386862689 -0.007083687811 -868.752913663680 -0.000526800991 -868.752950914283 -0.000037250603 -868.752959802744 -0.000008888461 -868.753054330503 -0.000094527759 -868.753059150650 -0.000004820146 -868.753057957043 0.000001193606 -868.753059340162 -0.000001383119 -868.753059354671 -0.000000014509 -868.753059355350 -0.000000000679 -868.753059355567 -0.000000000217 -868.753059355535 0.000000000032 -868.753059356 16 8.640474280949e+02 -5.467490851717e+03 2.008919086779e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241036 IEndB= 241036 NGot= 402653184 MDV= 402501959 LenX= 402501959 LenY= 402428618 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 402652440 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 5.13D+02 9.02D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 1.15D+02 2.18D+00. 141 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 4.41D-01 5.04D-02. 141 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 1.36D-04 1.23D-03. 77 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 2.31D-08 1.36D-05. 7 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.70D-12 7.50D-08. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.94D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 651 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.137 -18.778 261.620 -1.715 -0.235 194.375 343.697 -27.637 515.884 -4.455 -0.174 376.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8156S 2017-08-22T10:14:43.000+02:00 -13.98079 -9.92290 -9.91316 -9.90989 -9.90981 -9.90502 -9.90351 -9.90334 -9.90254 -9.90191 -9.90171 -9.90128 -9.90076 -9.90052 -9.90024 -9.89990 -9.89888 -9.89677 -9.89607 -9.89415 -9.89292 -9.88039 -0.82634 -0.80438 -0.76977 -0.74322 -0.71627 -0.68753 -0.66987 -0.66682 -0.65792 -0.63906 -0.62764 -0.61993 -0.58277 -0.55010 -0.54222 -0.53383 -0.52894 -0.50502 -0.49669 -0.48826 -0.45870 -0.42873 -0.42239 -0.41462 -0.41398 -0.40721 -0.39941 -0.39546 -0.39105 -0.38571 -0.37788 -0.37553 -0.36799 -0.36414 -0.36035 -0.35079 -0.33864 -0.33643 -0.32834 -0.32473 -0.32001 -0.31693 -0.31485 -0.31074 -0.30376 -0.29765 -0.29327 -0.28836 -0.28231 -0.27608 -0.27135 -0.24973 -0.22384 -0.22016 -0.21214 -0.18488 -0.15217 -0.05439 -0.03655 -0.03340 -0.02742 0.01780 0.07842 0.08346 0.08780 0.09588 0.09978 0.10725 0.10847 0.11184 0.11446 0.12160 0.12484 0.13040 0.13119 0.13533 0.13968 0.14221 0.14380 0.14816 0.15075 0.15406 0.15776 0.16467 0.16704 0.17220 0.17684 0.17933 0.18308 0.19255 0.19404 0.19600 0.19873 0.20988 0.21331 0.21935 0.22600 0.23137 0.23327 0.23777 0.24332 0.24822 0.24989 0.25471 0.25911 0.26341 0.26684 0.27386 0.27680 0.28539 0.29028 0.29615 0.29799 0.30551 0.30968 0.31506 0.32489 0.33210 0.34019 0.35082 0.35204 0.35585 0.35754 0.35897 0.36051 0.36692 0.36984 0.37267 0.37809 0.38026 0.38986 0.39566 0.40193 0.40635 0.40657 0.41625 0.41783 0.42343 0.42840 0.43204 0.43689 0.44631 0.44960 0.45793 0.46643 0.48050 0.48505 0.49217 0.49646 0.51097 0.52133 0.52371 0.53699 0.53909 0.54763 0.56209 0.56840 0.58317 0.58929 0.59820 0.61024 0.62114 0.62681 0.62947 0.64381 0.64919 0.65705 0.67377 0.68462 0.69085 0.70340 0.72238 0.75279 0.77593 0.78409 0.79300 0.81782 0.83677 0.85242 0.88583 0.90293 0.90650 0.92001 0.92697 0.93281 0.93570 0.95200 0.96380 0.97831 0.98297 0.99580 1.00491 1.02464 1.03456 1.03833 1.04994 1.05139 1.06892 1.07229 1.08252 1.09366 1.11187 1.11199 1.12454 1.13306 1.14244 1.15272 1.16060 1.17685 1.20364 1.21176 1.22057 1.23161 1.25607 1.28488 1.29848 1.31316 1.32819 1.34099 1.36278 1.40656 1.45040 1.48118 1.49763 1.53783 1.58127 22.31197 22.39790 22.51156 22.53306 22.56666 22.57949 22.58490 22.59317 22.60234 22.60300 22.62881 22.65110 22.66094 22.69027 22.69939 22.70970 22.72617 22.76175 22.78526 22.79179 22.81420 31.54247 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 N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.076441 0.022782 -0.476379 0.255477 -0.499262 0.440005 0.170630 -0.400005 0.295650 -0.433944 -0.352993 -0.418062 -0.375945 -0.433197 -0.823597 -0.242841 -0.236687 -0.241753 -0.240262 -0.249916 -0.616427 -0.628907 0.199408 0.200765 0.270323 0.222509 0.228397 0.171170 0.206103 0.246428 0.240639 0.247718 0.248409 0.228392 0.236483 0.230561 0.223374 0.222004 0.222546 0.221528 0.226510 0.223572 0.183852 0.220417 0.241532 0.216142 0.183293 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 N C C C C C C C C C C C C C C C C C C C C C -0.076441 0.022782 -0.076205 0.255477 -0.228939 0.440005 0.170630 0.050901 0.295650 -0.187516 0.024281 -0.177424 -0.128227 -0.184787 -0.128161 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