Gaussian 09 GINC-KIMIK2125 CBGUSER 000062852 EM64L-G09RevD.01 2-Jun-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 264.14619999999985 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,12,10,8,7,9,11,6,4,3,5,2,1/rA:48OOOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s14;s15;s16;s17;s18;s19;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s16;s16;s5;s17;s17;s18;s18;s6;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20900.inp" -scrdir="/scratch/" chk=000062852.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 000062852 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 16 16 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 11 13 7 34 8 35 9 38 12 43 8 9 21 10 22 11 23 12 24 25 26 27 14 28 29 15 30 31 16 32 33 17 36 37 18 39 40 19 41 42 20 44 45 46 47 48 1.4286 1.4256 1.4273 1.4208 1.4285 0.9724 1.4251 0.9724 1.4273 0.9724 1.4159 0.9724 1.5288 1.5288 1.0963 1.5304 1.0969 1.5286 1.0965 1.5254 1.0986 1.0992 1.0941 1.0951 1.5222 1.0964 1.0961 1.5281 1.0971 1.0972 1.5303 1.0966 1.0967 1.5314 1.0973 1.0971 1.5303 1.0973 1.097 1.5295 1.0966 1.0967 1.5204 1.0962 1.0962 1.0947 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 7 8 9 12 3 3 3 8 8 9 4 4 4 7 7 10 5 5 5 7 7 11 1 1 1 8 8 12 1 1 1 2 2 9 6 6 6 10 10 26 2 2 2 14 14 28 13 13 13 15 15 30 14 14 14 16 16 32 15 15 15 17 17 36 16 16 16 18 18 39 17 17 17 19 19 41 18 18 18 20 20 44 19 19 19 46 46 47 1 2 3 4 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 13 34 35 38 43 8 9 21 9 21 21 7 10 22 10 22 22 7 11 23 11 23 23 8 12 24 12 24 24 2 9 25 9 25 25 10 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 17 36 37 36 37 37 18 39 40 39 40 40 19 41 42 41 42 42 20 44 45 44 45 45 46 47 48 47 48 48 112.5608 111.549 108.1251 107.9989 108.0681 107.1691 108.0164 109.4448 106.1528 111.2242 110.8823 110.9401 109.307 109.3044 107.3423 110.7866 109.6279 110.3999 109.3951 108.2613 106.7514 111.3311 110.5016 110.461 109.9466 107.547 108.492 111.7322 111.0371 107.9584 109.7442 110.5242 109.7541 107.9361 109.1567 109.6917 108.567 108.7336 107.7188 111.5378 110.8655 109.3146 108.8609 109.7342 109.6866 109.6232 110.0721 108.8534 111.6552 109.3912 109.2315 110.2289 110.2891 105.874 111.2176 109.7643 109.6245 109.3699 109.5866 107.1896 113.4334 109.0526 109.4202 108.953 109.0211 106.7429 113.4492 108.7994 109.1603 109.0887 109.3864 106.7371 111.2026 109.5733 109.4323 109.8557 109.52 107.1679 111.4864 109.9019 109.833 109.0341 109.2445 107.2396 110.9872 111.0107 110.2616 108.3057 108.0858 108.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 11 11 11 10 10 10 13 13 13 11 11 11 34 34 34 35 35 35 38 38 38 43 43 43 3 3 3 9 9 9 21 21 21 3 3 3 8 8 8 21 21 21 4 4 4 7 7 7 22 22 22 5 5 5 7 7 7 23 23 23 1 1 1 8 8 8 24 24 24 2 2 2 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 14 14 14 32 32 32 33 33 33 15 15 15 36 36 36 37 37 37 16 16 16 39 39 39 40 40 40 17 17 17 41 41 41 42 42 42 18 18 18 44 44 44 45 45 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 10 10 10 11 11 11 11 11 11 13 13 13 7 7 7 8 8 8 9 9 9 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 8 12 24 2 9 25 1 9 25 14 28 29 8 9 21 7 10 22 7 11 23 10 26 27 4 10 22 4 10 22 4 10 22 5 11 23 5 11 23 5 11 23 1 12 24 1 12 24 1 12 24 1 2 25 1 2 25 1 2 25 6 26 27 6 26 27 6 26 27 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 17 36 37 17 36 37 17 36 37 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 20 44 45 20 44 45 20 44 45 46 47 48 46 47 48 46 47 48 63.2005 -174.9375 -58.4035 178.9027 -62.1677 58.9459 -79.4927 159.9959 40.8275 -179.1924 -59.2203 60.3157 -62.1182 59.1155 178.9065 -62.016 59.3936 179.1497 60.4358 -61.0483 -179.9783 -179.7495 58.7268 -59.6329 -69.8122 169.6798 47.5922 170.0658 49.5577 -72.5299 46.1127 -74.3954 163.517 72.5435 -167.8449 -44.7058 -168.1837 -48.572 74.567 -44.2634 75.3482 -161.5127 -176.3947 64.2695 -56.3227 -55.8851 -175.2209 64.1869 65.7501 -53.5857 -174.1779 174.153 -65.8257 53.0024 53.8704 173.8917 -67.2803 -69.2919 50.7294 169.5574 58.7875 178.5763 -59.3522 179.5318 -60.6794 61.3921 -58.0956 61.6932 -176.2353 -179.3527 -57.0662 58.395 60.6065 -177.107 -61.6459 -59.0987 63.1878 178.649 -178.3206 -57.1524 60.3328 59.875 -178.9568 -61.4716 -56.6775 64.4907 -178.0241 -179.0546 -57.4407 58.9772 59.5465 -178.8396 -62.4217 -57.6858 63.928 -179.6541 176.9592 55.3436 -60.7814 55.2897 -66.326 177.549 -60.8505 177.5339 61.4088 -177.0518 61.3077 -55.9271 -55.598 -177.2385 65.5267 60.8144 -60.8261 -178.0609 178.4435 57.4287 -60.3231 -60.0807 178.9044 61.1527 57.3702 -63.6446 178.6036 60.1627 -60.348 179.9009 -178.3173 61.1721 -58.579 -61.4128 178.0766 58.3254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 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= 15576 NPrTT= 77532 LenC2= 11696 LenP2D= 35997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.40D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 114 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00302 0.00341 0.00345 0.00363 0.00371 0.00380 0.00415 0.00472 0.00481 0.00530 0.00717 0.01014 0.01074 0.01306 0.01397 0.01557 0.02747 0.03216 0.03455 0.03458 0.03482 0.03543 0.03566 0.03620 0.03877 0.04331 0.04790 0.04809 0.04815 0.04850 0.04868 0.04883 0.04939 0.05138 0.05204 0.05319 0.05540 0.05579 0.05617 0.05633 0.05728 0.05891 0.06062 0.06218 0.06604 0.07217 0.07525 0.08110 0.08291 0.08363 0.08443 0.08451 0.08457 0.08468 0.09220 0.10700 0.11157 0.11396 0.11953 0.12182 0.12221 0.12273 0.12288 0.12291 0.12313 0.13338 0.13573 0.13669 0.14901 0.15499 0.15851 0.15998 0.16002 0.16022 0.16477 0.16916 0.17883 0.18928 0.19670 0.20578 0.20669 0.21775 0.21852 0.21908 0.21920 0.22004 0.22038 0.22511 0.26193 0.26429 0.28940 0.29317 0.29400 0.29435 0.29498 0.29647 0.29938 0.30109 0.30423 0.30767 0.31419 0.32997 0.33470 0.33700 0.33786 0.33962 0.33986 0.33993 0.34001 0.34009 0.34019 0.34045 0.34050 0.34054 0.34067 0.34098 0.34105 0.34113 0.34187 0.34239 0.34260 0.34279 0.34323 0.34582 0.34760 0.34844 0.35915 0.37790 0.38356 0.40472 0.41440 0.42474 0.43632 0.44557 0.47158 0.49272 0.52066 RFO step: Lambda=-5.52225181D-08. 1 2 3 0.00123219 0.00000103 0.00000000 0.00000046 0.00000013 0.00000013 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.78080 2.82497 2.67473 2.80337 2.78749 1.87235 2.77335 1.87243 2.75901 1.87954 2.77113 1.86912 2.90282 2.92570 2.08963 2.94489 2.10978 2.89784 2.10171 2.88595 2.10231 2.11054 2.10548 2.09584 2.88999 2.10122 2.09270 2.92145 2.09221 2.09178 2.92024 2.09801 2.09808 2.92010 2.09758 2.09741 2.92027 2.09838 2.09815 2.92132 2.09812 2.09816 2.91790 2.09639 2.09629 2.09100 2.09102 2.08945 1.96150 1.99257 1.91071 1.91167 1.85537 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2.90307 2.92587 2.08967 2.94493 2.10981 2.89788 2.10180 2.88589 2.10236 2.11062 2.10545 2.09585 2.89004 2.10125 2.09273 2.92144 2.09221 2.09181 2.92025 2.09803 2.09806 2.92011 2.09758 2.09742 2.92028 2.09838 2.09816 2.92134 2.09814 2.09817 2.91793 2.09640 2.09629 2.09101 2.09102 2.08946 1.96137 1.99268 1.91078 1.91172 1.85555 1.91858 1.99532 1.88558 1.80915 1.97567 1.88957 1.89949 1.85294 1.95956 1.93958 1.89568 1.92227 1.89323 1.89570 1.89862 1.94064 1.93612 1.91259 1.88048 1.90371 1.85377 1.93990 1.98582 1.88812 1.89319 1.87692 1.88735 1.89044 1.90824 1.96039 1.93802 1.87351 1.91397 1.95629 1.93087 1.88997 1.89930 1.87056 1.90113 1.90619 1.93819 1.94877 1.89820 1.96095 1.89722 1.89807 1.91848 1.92197 1.86440 1.96708 1.91372 1.91297 1.90464 1.90632 1.85576 1.97786 1.90646 1.90584 1.90738 1.90816 1.85404 1.97727 1.90702 1.90801 1.90692 1.90654 1.85404 1.97856 1.90817 1.90817 1.90577 1.90553 1.85348 1.97223 1.90477 1.90520 1.91208 1.91159 1.85422 1.93681 1.93691 1.94720 1.87749 1.88113 1.88150 1.13524 -3.00093 -0.94507 3.11875 -1.10559 0.99618 -1.30350 2.93441 0.77482 -3.04967 -0.95133 1.11962 -0.66174 1.55481 -2.71477 3.09404 -1.12012 1.00388 -0.81408 -2.92325 1.29180 -2.74902 1.43564 -0.67586 -1.09507 3.07739 1.00633 3.01885 0.90813 -1.16293 0.91140 -1.19932 3.01281 1.05821 -3.13910 -1.06492 -2.99708 -0.91121 1.16298 -0.89526 1.19062 -3.01839 -3.03868 1.17851 -0.92646 -0.99502 -3.06101 1.11720 1.09425 -0.97174 -3.07671 3.03898 -1.20552 0.96721 0.95485 2.99354 -1.11692 -1.13859 0.90010 3.07283 1.50778 -2.68765 -0.60763 -2.68097 -0.59322 1.48680 -0.57885 1.50891 -2.69426 -3.13720 -1.00997 1.01374 1.07142 -3.08454 -1.06082 -1.05042 1.07681 3.10053 -3.12353 -0.99820 1.03270 1.04457 -3.11329 -1.08238 -1.00490 1.12043 -3.13185 -3.12370 -0.99274 1.02797 1.02902 -3.12320 -1.10249 -0.99300 1.13797 -3.12451 -3.12937 1.02345 -0.99877 1.02336 -1.10701 -3.12922 -0.99915 -3.12952 1.13145 -3.12781 1.02477 -0.99752 -0.99739 -3.12799 1.13291 1.02396 -1.10665 -3.12894 -3.13671 1.01453 -1.00510 -1.00477 -3.13671 1.12685 1.01471 -1.11723 -3.13686 1.04894 -1.03765 -3.13621 -3.10641 1.09019 -1.00838 -1.07909 3.11751 1.01894 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000008 0.006767 0.001232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.818072e-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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 11 11 13 7 34 8 35 9 38 12 43 8 9 21 10 22 11 23 12 24 25 26 27 14 28 29 15 30 31 16 32 33 17 36 37 18 39 40 19 41 42 20 44 45 46 47 48 1.4715 1.4949 1.4154 1.4835 1.4751 0.9908 1.4676 0.9908 1.46 0.9946 1.4664 0.9891 1.5361 1.5482 1.1058 1.5584 1.1164 1.5335 1.1122 1.5272 1.1125 1.1169 1.1142 1.1091 1.5293 1.1119 1.1074 1.546 1.1072 1.1069 1.5453 1.1102 1.1103 1.5452 1.11 1.1099 1.5453 1.1104 1.1103 1.5459 1.1103 1.1103 1.5441 1.1094 1.1093 1.1065 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 11 7 8 9 12 3 3 3 8 8 9 4 4 4 7 7 10 5 5 5 7 7 11 1 1 1 8 8 12 1 1 1 2 2 9 6 6 6 10 10 26 2 2 2 14 14 28 13 13 13 15 15 30 14 14 14 16 16 32 15 15 15 17 17 36 16 16 16 18 18 39 17 17 17 19 19 41 18 18 18 20 20 44 19 19 19 46 46 47 1 2 3 4 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 13 34 35 38 43 8 9 21 9 21 21 7 10 22 10 22 22 7 11 23 11 23 23 8 12 24 12 24 24 2 9 25 9 25 25 10 26 27 26 27 27 14 28 29 28 29 29 15 30 31 30 31 31 16 32 33 32 33 33 17 36 37 36 37 37 18 39 40 39 40 40 19 41 42 41 42 42 20 44 45 44 45 45 46 47 48 47 48 48 112.3857 114.1656 109.4756 109.5305 106.3051 109.9339 114.3252 108.0285 103.6501 113.2033 108.2672 108.8358 106.1715 112.269 111.1351 108.6068 110.1416 108.4729 108.6032 108.7914 111.1892 110.9204 109.5972 107.7457 109.073 106.2109 111.15 113.7832 108.1779 108.4732 107.54 108.1314 108.31 109.3426 112.3204 111.0424 107.3471 109.6634 112.0905 110.6389 108.2821 108.8121 107.1794 108.9278 109.2109 111.0538 111.6541 108.7582 112.3469 108.7048 108.7544 109.919 110.123 106.8248 112.7097 109.6454 109.6048 109.1288 109.2213 106.3273 113.3189 109.2313 109.2003 109.2851 109.331 106.2293 113.2911 109.2635 109.3202 109.2567 109.2377 106.2283 113.3605 109.3324 109.3288 109.1937 109.1785 106.197 113.0005 109.1346 109.1597 109.5542 109.5267 106.2392 110.972 110.9759 111.5657 107.572 107.7812 107.8018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 11 11 11 10 10 10 13 13 13 11 11 11 34 34 34 35 35 35 38 38 38 43 43 43 3 3 3 9 9 9 21 21 21 3 3 3 8 8 8 21 21 21 4 4 4 7 7 7 22 22 22 5 5 5 7 7 7 23 23 23 1 1 1 8 8 8 24 24 24 2 2 2 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 14 14 14 32 32 32 33 33 33 15 15 15 36 36 36 37 37 37 16 16 16 39 39 39 40 40 40 17 17 17 41 41 41 42 42 42 18 18 18 44 44 44 45 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 10 10 10 11 11 11 11 11 11 13 13 13 7 7 7 8 8 8 9 9 9 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 8 12 24 2 9 25 1 9 25 14 28 29 8 9 21 7 10 22 7 11 23 10 26 27 4 10 22 4 10 22 4 10 22 5 11 23 5 11 23 5 11 23 1 12 24 1 12 24 1 12 24 1 2 25 1 2 25 1 2 25 6 26 27 6 26 27 6 26 27 15 30 31 15 30 31 15 30 31 16 32 33 16 32 33 16 32 33 17 36 37 17 36 37 17 36 37 18 39 40 18 39 40 18 39 40 19 41 42 19 41 42 19 41 42 20 44 45 20 44 45 20 44 45 46 47 48 46 47 48 46 47 65.0294 -171.9534 -54.1597 178.6938 -63.3359 57.0836 -74.6877 168.1285 44.3852 -174.6396 -54.4056 64.2467 -37.8254 89.1759 -155.4558 177.2859 -64.1761 57.5181 -46.6474 -167.4778 74.0193 -157.4453 82.3057 -38.6645 -62.7234 176.3488 57.6901 172.9915 52.0636 -66.595 52.2338 -68.694 172.6473 60.598 -179.8942 -61.0476 -171.7528 -52.245 66.6015 -51.3178 68.19 -172.9635 -174.1028 67.5263 -53.0818 -57.0106 -175.3814 64.0105 62.695 -55.6758 -176.2839 174.1116 -69.0783 55.4151 54.7166 171.5268 -63.9799 -65.2403 51.5699 176.0632 86.4616 -153.9109 -34.7454 -153.5377 -33.9102 85.2552 -33.0955 86.532 -154.3025 -179.7793 -57.9036 58.0523 61.351 -176.7733 -60.8174 -60.2212 61.6545 177.6105 -179.0335 -57.2584 59.1019 59.7843 -178.4406 -62.0802 -57.6448 64.1303 -179.5094 -179.0077 -56.916 58.8641 58.9254 -178.9829 -63.2028 -56.9266 65.1651 -179.0548 -179.2941 58.6462 -57.2175 58.6442 -63.4155 -179.2792 -57.2387 -179.2985 64.8378 -179.1741 58.7496 -57.1199 -57.1106 -179.1868 64.9437 58.7033 -63.373 -179.2425 -179.6957 58.1536 -57.5623 -57.5423 -179.6929 64.5912 58.1663 -63.9843 -179.7002 60.1305 -59.422 -179.6601 -177.9543 62.4932 -57.7449 -61.797 178.6504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.14619999999985 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,12,10,8,7,9,11,6,4,3,5,2,1/rA:48OOOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s14;s15;s16;s17;s18;s19;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s16;s16;s5;s17;s17;s18;s18;s6;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333345 0.000000 4.106860 4.786884 0.000000 3.662307 5.517106 2.890605 0.000000 3.653662 2.829816 2.946323 4.795843 0.000000 2.748785 4.821746 6.090912 4.231529 6.255919 0.000000 2.872017 3.753599 1.428513 2.410138 2.413167 4.905232 0.000000 2.423822 4.178923 2.393460 1.425125 3.759387 3.755727 1.528762 0.000000 2.428444 2.391184 2.414914 3.759726 1.427257 5.039110 1.528773 2.523177 0.000000 1.428634 3.622286 3.746445 2.411469 4.132470 2.389000 2.517914 1.530412 2.885317 0.000000 1.425647 1.427308 3.761341 4.152869 2.396061 4.037696 2.524685 2.886775 1.528637 2.374090 0.000000 2.383699 4.709710 4.909093 2.957760 5.608545 1.415931 3.878792 2.529417 4.290395 1.525439 3.687170 0.000000 2.967974 1.420817 6.039222 6.378200 3.946574 4.841309 4.863543 5.140298 3.650956 4.227866 2.354919 5.128578 0.000000 4.291592 2.394646 7.159817 7.779244 4.856498 6.093062 6.126021 6.474583 4.754122 5.641817 3.688025 6.445511 1.522248 0.000000 5.337697 3.758041 8.510729 8.854169 6.173924 6.633209 7.377392 7.630111 6.099320 6.602604 4.877364 7.256825 2.523684 1.528067 0.000000 6.677706 4.918306 9.670013 10.232823 7.232397 8.023801 8.638776 8.954142 7.264773 8.004112 6.181737 8.634425 3.880750 2.523733 1.530260 0.000000 7.845637 6.268734 11.032204 11.393709 8.586735 8.848076 9.928310 10.175399 8.617651 9.103688 7.434969 9.629149 5.082713 3.905688 2.559445 1.531396 0.000000 9.165211 7.476721 12.223257 12.748724 9.733165 10.235302 11.196898 11.484356 9.820865 10.473234 8.731818 10.988310 6.408348 5.082286 3.928803 2.559691 1.530277 0.000000 10.321717 8.774935 13.541872 13.889904 11.059706 11.125384 12.451601 12.676988 11.128569 11.571707 9.956969 12.001948 7.604934 6.394105 5.081809 3.906429 2.524721 1.529522 0.000000 11.623433 9.993392 14.742564 15.222700 12.235741 12.497364 13.714266 13.970505 12.341342 12.915111 11.240174 13.342813 8.906650 7.599622 6.403177 5.078944 3.878292 2.520840 1.520405 0.000000 3.414843 4.198429 2.028237 2.581381 2.572984 5.205753 1.096252 2.175691 2.176427 2.893518 2.910656 4.299311 5.119399 6.454854 7.591576 8.908989 10.124074 11.443447 12.642939 13.949319 0.000000 2.736232 4.425957 2.547730 2.041107 4.193264 4.042228 2.160298 1.096905 2.867058 2.171558 3.355505 2.733815 5.500992 6.695361 7.928614 9.161459 10.437168 11.674049 12.910967 14.146233 3.062813 0.000000 2.772128 2.581247 2.570418 4.209424 2.035078 5.400213 2.171105 2.896390 1.096514 3.395574 2.170473 4.588159 3.984241 4.850971 6.302369 7.328240 8.755705 9.857430 11.226963 12.361457 3.067392 2.814704 0.000000 2.060007 3.910442 4.149074 2.659205 4.243809 2.602011 2.811695 2.180892 3.257504 1.098636 2.604370 2.137151 4.282454 5.785366 6.596637 8.070183 9.073267 10.506255 11.532946 12.930072 2.758550 3.086903 4.023680 0.000000 2.073633 2.067627 4.167599 4.306895 2.593211 4.175754 2.826330 3.286296 2.162705 2.627350 1.099185 3.987425 2.466463 3.914166 4.878049 6.274298 7.404291 8.777289 9.917460 11.262516 2.784722 4.015724 3.070281 2.373648 0.000000 3.349999 5.675240 5.144491 2.666735 6.233949 2.048695 4.238485 2.803349 4.962764 2.179357 4.530286 1.094148 6.104846 7.471780 8.252598 9.661177 10.620080 12.005631 12.983777 14.347705 4.517601 3.079274 5.324311 2.500682 4.699744 0.000000 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-290.6638 -17.9364 60.1658 -51.9690 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.14619999999985 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,12,10,8,7,9,11,6,4,3,5,2,1/rA:48OOOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s14;s15;s16;s17;s18;s19;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s16;s16;s5;s17;s17;s18;s18;s6;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348077 0.000000 4.223846 4.849260 0.000000 3.777879 5.612891 2.927787 0.000000 3.732456 2.913648 2.842497 4.829446 0.000000 3.058333 5.168837 6.224843 4.174448 6.435753 0.000000 2.871655 3.771475 1.475076 2.401915 2.443519 4.896312 0.000000 2.468326 4.237824 2.530249 1.467594 3.825572 3.780148 1.536104 0.000000 2.452156 2.406804 2.446713 3.810555 1.460007 5.221440 1.548215 2.574995 0.000000 1.471536 3.674810 3.863257 2.513110 4.217557 2.412076 2.513111 1.558368 2.934149 0.000000 1.494909 1.415404 3.814658 4.272758 2.434245 4.299122 2.538499 2.977234 1.533472 2.464898 0.000000 2.398429 4.736424 5.102286 3.130738 5.696521 1.466420 3.902177 2.584628 4.344488 1.527178 3.763290 0.000000 2.993590 1.483479 6.184055 6.550615 4.168006 5.155703 4.969994 5.253047 3.763300 4.308475 2.433769 5.125107 0.000000 4.335553 2.424812 7.243595 7.928318 4.983010 6.546375 6.184838 6.566211 4.801815 5.734573 3.725962 6.486980 1.529317 0.000000 5.420794 3.825663 8.653044 9.079793 6.380220 7.101323 7.503477 7.777498 6.207950 6.747295 4.978195 7.322060 2.554733 1.545963 0.000000 6.782299 4.997650 9.793374 10.454210 7.404153 8.576933 8.754395 9.103243 7.359527 8.165496 6.280578 8.736195 3.935126 2.573450 1.545324 0.000000 7.956000 6.358984 11.185041 11.648123 8.803164 9.374774 10.073719 10.343965 8.740438 9.277405 7.556156 9.724522 5.136632 3.959527 2.581922 1.545249 0.000000 9.306663 7.578817 12.360244 13.008121 9.909993 10.851794 11.334160 11.664847 9.932979 10.673303 8.855191 11.136469 6.481162 5.154949 3.964668 2.581524 1.545341 0.000000 10.514868 8.921150 13.736634 14.222481 11.297977 11.777213 12.649831 12.917545 11.296329 11.830988 10.137268 12.201383 7.719714 6.504592 5.165016 3.965569 2.583095 1.545897 0.000000 11.850522 10.155222 14.927255 15.566585 12.442991 13.235620 13.910095 14.228539 12.504937 13.204967 11.428635 13.598111 9.043342 7.731584 6.506166 5.158203 3.961579 2.576702 1.544088 0.000000 3.333294 4.151926 2.041683 2.554844 2.611774 4.969720 1.105785 2.155743 2.173750 2.796611 2.837120 4.230553 5.167090 6.462278 7.677162 8.986193 10.236390 11.541788 12.806152 14.103565 0.000000 2.725933 4.429222 2.791199 2.140527 4.234395 4.190226 2.187954 1.116446 2.888284 2.185752 3.404926 2.792162 5.531415 6.704534 7.972423 9.209453 10.493544 11.751203 13.039119 14.300912 3.086168 0.000000 2.710079 2.574595 2.701138 4.212508 2.131288 5.604956 2.188371 2.880837 1.112177 3.370987 2.151305 4.562467 4.033255 4.853732 6.337095 7.362867 8.803460 9.910891 11.322106 12.466551 3.091942 2.749143 0.000000 2.141125 3.990754 4.156734 2.701215 4.308979 2.442546 2.761650 2.178960 3.289114 1.112496 2.696718 2.155598 4.436626 5.945763 6.842329 8.323163 9.357205 10.802110 11.902226 13.316816 2.584917 3.094545 4.004500 0.000000 2.128649 2.109848 4.171824 4.400292 2.672895 4.258973 2.835845 3.358513 2.197449 2.682801 1.116852 4.019662 2.624464 4.025382 5.073911 6.459671 7.621014 8.982809 10.187186 11.529046 2.684388 4.060495 3.095208 2.432166 0.000000 3.341022 5.684688 5.150427 2.714397 6.257762 2.119276 4.155078 2.673362 4.917346 2.184758 4.605986 1.114173 6.186098 7.555169 8.428093 9.838368 10.838292 12.246819 13.313889 14.708817 4.461878 2.825964 5.115252 2.689101 4.835175 0.000000 2.426018 4.620105 5.424656 3.823294 5.914858 2.145617 4.306710 3.026852 4.490630 2.150570 3.907418 1.109069 5.021370 6.224546 7.077181 8.398245 9.408569 10.758212 11.844880 13.195056 4.850931 2.839515 4.452430 3.031029 4.413032 1.807859 0.000000 3.413204 2.123017 6.327232 6.635668 4.182295 5.263571 5.073923 5.476877 4.002608 4.490561 2.658303 5.413137 1.111920 2.190195 2.834015 4.262743 5.308612 6.704533 7.854291 9.220661 5.029553 5.955729 4.533410 4.339174 2.364395 6.441111 5.523886 0.000000 2.701592 2.123252 6.499212 6.407999 4.879398 4.387163 5.188710 5.143198 4.180678 3.980730 2.734864 4.493049 1.107411 2.194321 2.832214 4.275003 5.307595 6.716991 7.852908 9.230692 5.432707 5.368011 4.388001 4.182118 2.968947 5.596774 4.311582 1.804070 0.000000 4.398745 2.631192 7.302068 8.029123 5.259102 6.711580 6.327882 6.602936 4.918908 5.863418 3.992579 6.497554 2.156519 1.107151 2.186789 2.823340 4.257988 5.292802 6.694394 7.827835 6.780585 6.554734 4.720171 6.268801 4.550313 7.543726 6.057163 3.092786 2.528252 0.000000 4.859181 2.633111 7.152802 8.206486 4.632529 7.299655 6.234955 6.860364 4.772118 6.211955 3.940188 7.150804 2.156992 1.106920 2.189233 2.809619 4.260360 5.280507 6.697377 7.818984 6.464960 7.036599 4.857125 6.367978 4.183278 8.176177 6.956285 2.516825 3.094425 1.777780 0.000000 5.676910 4.137664 8.799403 9.169924 6.434839 7.174509 7.609475 7.957941 6.392938 6.881222 5.117078 7.532102 2.783450 2.185556 1.110219 2.178307 2.816356 4.251803 5.289982 6.687741 7.622453 8.299216 6.702600 6.795521 4.968770 8.626182 7.444743 2.605545 3.151104 3.102616 2.552516 0.000000 5.304621 4.143494 8.928832 9.027897 6.903939 6.601793 7.696893 7.751527 6.510724 6.587263 5.169908 6.936372 2.797323 2.185061 1.110256 2.179536 2.802172 4.250364 5.273903 6.682177 7.905323 7.906544 6.607916 6.724301 5.297664 8.050132 6.631265 3.183524 2.620126 2.535359 3.104027 1.777159 0.000000 4.389124 5.158963 0.990803 3.015967 3.495118 6.356704 2.032754 2.590538 2.866994 4.046688 4.217782 5.087065 6.539141 7.540865 8.982200 10.081750 11.497672 12.642117 14.038047 15.203775 2.850128 2.448348 2.749664 4.558696 4.762649 5.050516 5.256959 6.829106 6.767178 7.457248 7.514423 9.237356 9.197440 0.000000 4.088757 6.157036 3.819033 0.990846 5.705227 3.877136 3.280094 2.026792 4.571195 2.736372 4.863745 2.828653 6.997793 8.386646 9.470863 10.863406 12.006518 13.386052 14.559451 15.922674 3.492908 2.399610 4.863007 3.021601 5.030704 2.101021 3.511750 7.139346 6.706590 8.431334 8.771133 9.599638 9.307926 3.742408 0.000000 6.834711 5.099935 9.837199 10.542797 7.585863 8.727231 8.860062 9.139945 7.436144 8.270874 6.446545 8.763938 4.221723 2.790945 2.179467 1.109989 2.180098 2.815965 4.252735 5.279349 9.222283 9.110720 7.273717 8.571579 6.804551 9.849719 8.294910 4.792604 4.467954 2.584925 3.112446 3.093765 2.541013 10.020498 10.912863 0.000000 7.136655 5.110524 9.737522 10.675113 7.180857 9.168122 8.798863 9.327374 7.350180 8.514489 6.416771 9.247305 4.221255 2.805804 2.178998 1.109899 2.180627 2.805656 4.254745 5.272661 8.993671 9.466837 7.379148 8.633113 6.561055 10.331054 8.964241 4.434922 4.802504 3.161058 2.586049 2.525727 3.094289 10.075557 11.171711 1.775551 0.000000 4.411393 3.838966 2.324333 4.787041 0.994608 7.013625 2.475500 3.969042 1.983998 4.685492 3.272885 6.153380 5.145339 5.927431 7.348979 8.327231 9.747974 10.814235 12.222910 13.333208 2.667076 4.323386 2.454883 4.802714 3.521004 6.568538 6.395993 5.172676 5.821780 6.136440 5.537168 7.416847 7.877659 3.007451 5.711761 8.469599 8.063191 0.000000 7.875967 6.552774 11.396358 11.607105 9.188207 9.005773 10.217001 10.322447 8.955230 9.161907 7.683442 9.437283 5.263178 4.248452 2.816327 2.180137 1.110417 2.180129 2.805444 4.248232 10.409798 10.438764 8.994277 9.274679 7.775305 10.546484 9.074901 5.509946 5.199230 4.439086 4.793619 3.154153 2.579266 11.661212 11.877539 2.530544 3.095977 10.150009 0.000000 8.128454 6.553651 11.303306 11.715971 8.850913 9.417890 10.155039 10.478443 8.876733 9.370065 7.648890 9.874517 5.252494 4.252383 2.805992 2.180780 1.110294 2.179792 2.817558 4.252894 10.197489 10.742140 9.074443 9.317615 7.551417 10.984129 9.678693 5.188956 5.477131 4.794886 4.467027 2.583536 3.112825 11.702180 12.103753 3.096044 2.541636 9.808291 1.776197 0.000000 9.571929 7.659053 12.321370 13.189190 9.748645 11.324925 11.372501 11.844723 9.931246 10.945127 8.955745 11.544503 6.661516 5.280637 4.254097 2.817675 2.181007 1.110278 2.179696 2.800258 11.549304 11.960282 9.930845 11.042811 9.056421 12.648843 11.210383 6.814257 7.067016 5.490725 5.171113 4.436098 4.786232 12.644097 13.640456 3.153645 2.585100 10.617189 3.096319 2.530747 0.000000 9.348295 7.644944 12.392020 13.082060 10.040721 10.980401 11.414905 11.695516 9.987247 10.758421 8.973468 11.165564 6.659751 5.264455 4.252914 2.804879 2.180979 1.110301 2.179517 2.804933 11.725544 11.675977 9.841798 10.998987 9.234094 12.263301 10.685374 7.053691 6.845987 5.167256 5.440382 4.786442 4.453338 12.590762 13.430470 2.582348 3.116089 10.917736 2.541737 3.096030 1.775728 0.000000 3.724234 5.772024 7.057746 4.955920 7.280349 0.989095 5.762797 4.565682 6.019910 3.255157 5.057149 2.029212 5.642538 6.926665 7.360421 8.786863 9.493050 10.950893 11.807405 13.260669 5.915055 4.807261 6.289911 3.418668 5.102261 2.539736 2.315182 5.841680 4.744121 7.006928 7.774541 7.501301 6.729528 7.103382 4.528168 8.876580 9.473404 7.875245 9.015608 9.587907 11.509506 11.034256 0.000000 10.448814 9.054002 13.902312 14.183647 11.594477 11.482966 12.758281 12.894299 11.456750 11.735862 10.227166 11.968943 7.800011 6.678467 5.282722 4.248127 2.811393 2.178250 1.109363 2.182095 12.940692 12.987638 11.462889 11.834311 10.299720 13.072539 11.575519 7.989613 7.775772 6.802476 7.042689 5.477432 5.155833 14.164345 14.447981 4.433370 4.783865 12.539402 2.576571 3.145921 3.093448 2.531083 11.424321 0.000000 10.644531 9.062338 13.836075 14.277588 11.339690 11.806206 12.716404 13.025215 11.404558 11.901966 10.207409 12.317414 7.797053 6.687894 5.279219 4.254023 2.807142 2.178536 1.109308 2.181699 12.776899 13.239646 11.536561 11.869342 10.135978 13.429078 12.056426 7.774044 7.965837 7.048718 6.834514 5.168729 5.440431 14.208651 14.638156 4.787324 4.455247 12.276103 3.119088 2.585208 2.535784 3.093511 11.877144 1.774692 0.000000 12.098556 10.256382 14.937012 15.756603 12.356355 13.658475 13.981740 14.415899 12.545142 13.462870 11.546253 13.970025 9.211851 7.857012 6.723776 5.321479 4.284384 2.846184 2.198086 1.106507 14.148232 14.514222 12.525859 13.548019 11.623491 15.081082 13.603191 9.336287 9.525125 8.006406 7.787889 6.839471 7.069698 15.248397 16.174941 5.511193 5.201937 13.215915 4.812788 4.470314 2.616867 3.172877 13.756770 3.108347 2.545554 0.000000 11.921176 10.243371 14.992638 15.666474 12.585728 13.376019 14.014621 14.292107 12.586989 13.311299 11.558769 13.658465 9.209768 7.843423 6.722343 5.311271 4.283901 2.840722 2.198143 1.106518 14.292247 14.277986 12.451138 13.513616 11.763031 14.759107 13.172484 9.513702 9.361917 7.782870 7.966037 7.073892 6.848597 15.200498 15.997769 5.198044 5.481223 13.455756 4.476460 4.816706 3.156589 2.615792 13.363446 2.550616 3.108213 1.785505 0.000000 12.704144 11.087163 15.886200 16.421804 13.410467 13.922239 14.828873 15.107938 13.452983 14.027286 12.325545 14.366196 9.915173 8.663652 7.361751 6.098675 4.781771 3.540406 2.204958 1.105690 14.991375 15.203415 13.445532 14.104604 12.381333 15.476297 13.978976 10.046129 10.047254 8.793995 8.794531 7.471300 7.457111 16.175603 16.752597 6.265746 6.266306 14.315909 4.933801 4.945153 3.819083 3.819530 13.908136 2.528557 2.532305 1.787219 1.787462 0.000000 0.6877982 0.0780492 0.0711577 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= 239 239 239 239 239 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 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= 15576 NPrTT= 77532 LenC2= 11543 LenP2D= 35402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.49D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 237 238 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -999.796436741801 -999.896327553271 -0.099890811470 -1000.26304791711 -0.366720363836 -1000.28473115143 -0.021683234327 -1000.28989065842 -0.005159506982 -1000.29012573039 -0.000235071978 -1000.29013533494 -0.000009604547 -1000.29011678002 0.000018554925 -1000.29011694357 -0.000000163553 -1000.29011711337 -0.000000169802 -1000.29011715863 -0.000000045261 -1000.29011716271 -0.000000004079 -1000.29011716306 -0.000000000352 -1000.29011716303 0.000000000033 -1000.29011716304 -0.000000000010 -1000.29011716 15 9.970307929078e+02 -5.600046432991e+03 1.973023997265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795862. IVT= 218838 IEndB= 218838 NGot= 4160749568 MDV= 3619440875 LenX= 3619440875 LenY= 3619374898 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.22032635e-01 -1.33922803e+00 6.98707446e-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 8 8 8 8 8 8 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 1 1 0.017821030 -0.014965699 -0.020777668 -0.025758994 0.009892252 -0.012028520 -0.020282776 0.021062291 0.014236163 -0.028222775 -0.012392143 -0.011003642 0.006508407 0.028450206 -0.010726011 0.028093528 -0.008920918 0.019163980 0.006214124 -0.007504079 -0.022368822 0.011884440 -0.001280715 0.013036609 0.004406256 -0.004705634 0.011293023 -0.006484995 -0.017125827 -0.007280479 0.005894674 0.018024120 -0.014495660 -0.007931166 0.008193733 -0.006278135 0.024430150 -0.010513013 0.001103695 -0.004248795 0.000193159 0.000989707 0.001560278 0.004351654 -0.004168580 0.002515194 -0.003012133 0.002678719 -0.003659147 0.002990935 -0.003516827 -0.004106795 -0.006149483 0.006772425 0.000760942 0.004359539 -0.004172649 0.006305629 -0.001936362 0.001528152 -0.000506855 -0.000091461 0.007190223 -0.001568859 -0.002014114 -0.004421901 0.002719823 -0.000552564 -0.004176482 -0.003646573 0.000792489 0.013429099 -0.001467740 -0.002040821 0.016417589 -0.013834527 0.006310717 0.001858664 -0.006202476 0.008671178 -0.011430368 0.000359328 0.001337122 0.011733482 0.000227161 -0.009197443 0.001000972 -0.000754966 -0.002746478 -0.006115570 0.000214467 0.006681493 0.001747778 -0.000082701 0.000480417 0.008538438 -0.000172878 -0.008064403 -0.000068603 -0.000315888 0.001604061 -0.016237409 -0.002267988 0.000323818 0.017146079 -0.000222914 -0.000520154 -0.007987429 -0.000151997 0.008111788 0.000113263 0.000220297 0.001540445 0.017376093 -0.000286809 -0.008267785 0.000006387 0.000536844 0.000701306 0.008201064 0.001689869 0.007975517 0.000093866 0.000147011 -0.000650737 -0.008103574 0.003075305 -0.016135675 -0.002603982 -0.002794885 -0.007602173 0.000324527 -0.001060222 0.000379996 0.008034675 0.001988880 0.007126903 -0.000064007 0.000598806 -0.000732214 -0.007253948 0.007861275 -0.002433109 0.001265594 0.028450206 0.009423144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1000.32215425211 -1000.32216889334 -0.000014641237 -1000.32216835493 0.000000538414 -1000.32216925331 -0.000000898384 -1000.32216925738 -0.000000004061 -1000.32216925987 -0.000000002499 -1000.32216926001 -0.000000000131 -1000.32216926001 -0.000000000002 -1000.32216926 8 9.955270032198e+02 -5.537230311849e+03 1.942839304263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795862. IVT= 218838 IEndB= 218838 NGot= 4160749568 MDV= 3619440875 LenX= 3619440875 LenY= 3619374898 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= 32896 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778770 -18.774181 -18.772511 -18.770966 -18.767434 -18.753099 -9.997419 -9.973870 -9.964631 -9.964357 -9.963390 -9.954763 -9.935704 -9.888117 -9.885203 -9.884645 -9.884085 -9.882940 -9.882079 -9.876347 -0.974446 -0.954460 -0.942943 -0.938563 -0.918708 -0.915672 -0.729170 -0.723937 -0.715174 -0.700892 -0.671387 -0.643143 -0.620054 -0.586554 -0.566399 -0.555402 -0.538266 -0.526404 -0.510679 -0.506249 -0.491462 -0.482759 -0.467180 -0.462261 -0.445670 -0.433110 -0.427074 -0.412867 -0.411859 -0.403473 -0.390377 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13245 0.85927 0.94873 0.91959 1.06409 1.08861 1.24580 0.28947 0.29932 0.41602 1.13237 0.85933 0.94569 0.91430 0.95400 1.22533 1.24276 0.14989 0.41009 0.40973 1.13236 0.85944 0.94661 0.91524 1.21238 1.15075 1.07135 0.43800 0.42937 0.27701 1.13237 0.85942 0.94719 0.92509 1.06031 1.10920 1.26277 0.33489 0.31595 0.46918 1.13235 0.85944 0.94538 0.92577 1.16713 1.00348 1.26727 0.39738 0.26468 0.47797 1.13237 0.85948 0.94673 0.91457 1.28463 1.02245 1.12692 0.47598 0.25266 0.42603 1.17443 0.81397 0.74047 0.55366 0.82385 0.79316 0.93614 0.04906 0.08868 0.21741 1.17445 0.81402 0.74058 0.56527 0.74704 0.89536 0.90507 0.04379 0.14966 0.16918 1.17441 0.81399 0.74252 0.53823 0.88241 0.76688 0.91058 0.08085 0.04960 0.12127 1.17443 0.81399 0.74541 0.53187 0.73949 0.88160 0.93509 0.00708 -0.01073 0.16226 1.17453 0.81394 0.75902 0.53027 0.79041 0.77744 0.92069 -0.01560 0.05660 0.17041 1.17439 0.81417 0.74198 0.64704 0.90513 0.82597 0.85879 0.17175 0.10017 0.14048 1.17444 0.81411 0.74590 0.62132 0.78307 0.88714 0.90619 0.03478 0.14731 0.15355 1.17427 0.81421 0.72500 0.61641 0.85169 0.90568 0.91131 0.05256 0.16911 0.18089 1.17430 0.81424 0.72280 0.62008 0.85764 0.89364 0.90164 0.05981 0.15943 0.17172 1.17431 0.81422 0.72386 0.61874 0.85703 0.89326 0.90115 0.04598 0.16763 0.18137 1.17431 0.81422 0.72382 0.61797 0.85993 0.89075 0.90054 0.04719 0.16412 0.17874 1.17432 0.81424 0.72497 0.61157 0.85851 0.89044 0.90039 0.04080 0.16044 0.17710 1.17431 0.81428 0.72452 0.60685 0.85310 0.89240 0.90305 0.04682 0.16407 0.17715 1.17427 0.81436 0.72499 0.68414 0.88171 0.90776 0.90903 0.16490 0.21587 0.21931 0.51089 0.22684 0.51226 0.28663 0.51094 0.27503 0.50789 0.25377 0.51235 0.30145 0.51616 0.32415 0.51002 0.26753 0.51532 0.29700 0.51411 0.26865 0.51189 0.27751 0.51170 0.27358 0.51355 0.29612 0.51356 0.29617 0.48663 0.17235 0.48906 0.17558 0.51365 0.29298 0.51358 0.29072 0.47907 0.15982 0.51361 0.29787 0.51360 0.29650 0.51347 0.29754 0.51353 0.29872 0.48883 0.16034 0.51420 0.29145 0.51417 0.29081 0.51092 0.27886 0.51096 0.27947 0.51142 0.27377 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 O O O O O O 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 H H -0.263345 -0.243491 -0.432528 -0.416365 -0.440860 -0.441813 -0.190850 -0.204414 -0.080731 0.019514 0.022287 -0.379862 -0.267797 -0.401135 -0.375314 -0.377542 -0.371583 -0.352769 -0.356547 -0.696322 0.262268 0.201119 0.214032 0.238341 0.186198 0.159698 0.222450 0.187676 0.217241 0.210598 0.214723 0.190335 0.190269 0.341022 0.335360 0.193372 0.195695 0.361113 0.188515 0.189901 0.188991 0.187747 0.350836 0.194349 0.195013 0.210212 0.209580 0.214813 0.00000 -2.75027151e-01 -1.55789481e+00 -1.07053424e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6990 -3.9598 -2.7210 4.8551 -117.7948 -118.5307 -121.8922 13.1202 18.1689 2.9621 1.6111 0.8752 -2.4863 13.1202 18.1689 2.9621 -95.7903 -61.1389 -29.8557 -62.2718 -74.0214 -100.1172 -35.6820 10.6769 -39.5642 -0.1055 -17869.0300 -1393.6475 -288.0927 459.8731 679.7468 169.2130 75.9496 118.2631 23.3694 -3022.3459 -2876.8274 -361.3232 19.0407 143.8880 -44.9682 0 -1000.3221693 5.965E-9 1.701E-5 1.1978434,0.6506742,-1.8485177,9.7545145,13.5081299,2.2022784 C01 [X(C14H28O6)] -0.2750272 -1.5578948 -1.0705342 @ 0.000006193 0.000035726 0.000013630 0.000009702 0.000001154 0.000025635 0.000003499 -0.000027061 0.000023660 -0.000012285 0.000024579 0.000005928 0.000037052 -0.000044364 -0.000018624 0.000045920 -0.000022347 0.000040019 -0.000070574 0.000048899 -0.000023558 0.000009470 -0.000042730 0.000007396 0.000034991 0.000035162 0.000047363 0.000025024 -0.000002031 -0.000008346 -0.000004029 -0.000053431 -0.000037049 -0.000026711 0.000035506 -0.000034280 -0.000029400 0.000001680 -0.000022742 0.000006204 -0.000007439 -0.000011982 -0.000003737 0.000001207 -0.000005155 -0.000000638 -0.000001742 -0.000000645 0.000000815 -0.000002464 -0.000005353 -0.000002758 -0.000007322 -0.000000957 -0.000000350 0.000000593 -0.000000870 0.000003755 -0.000006519 -0.000006778 0.000007164 0.000011376 0.000013967 -0.000010534 -0.000003999 -0.000008151 -0.000005129 0.000003670 -0.000025681 -0.000001033 -0.000001550 0.000008367 -0.000001243 0.000008875 0.000018432 -0.000003100 0.000002670 0.000015261 0.000007563 0.000001521 0.000003263 0.000004454 0.000011587 0.000004979 -0.000003984 -0.000004027 0.000011021 -0.000004795 -0.000002664 0.000000414 0.000004757 0.000005589 -0.000002920 0.000000930 -0.000001902 0.000004491 0.000000609 0.000000863 0.000001411 0.000011880 0.000006314 -0.000021877 -0.000001988 -0.000001471 0.000000885 -0.000000147 -0.000001553 -0.000002747 0.000000050 0.000000050 -0.000000804 -0.000020059 0.000022475 -0.000004323 -0.000002063 -0.000001232 0.000000619 0.000002218 -0.000001583 0.000001596 -0.000000347 0.000000239 -0.000003109 0.000001540 -0.000004301 -0.000003908 -0.000019793 0.000000846 0.000010072 -0.000002769 -0.000005405 -0.000000220 0.000001621 -0.000002255 0.000000268 -0.000000356 -0.000001072 -0.000005349 0.000000712 -0.000007456 -0.000002969 0.000001702 -0.000002658 -0.000000280 264.14619999999985 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,12,10,8,7,9,11,6,4,3,5,2,1/rA:48OOOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s14;s15;s16;s17;s18;s19;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s16;s16;s5;s17;s17;s18;s18;s6;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000062852 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C14H28O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 264.14619999999985 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,12,10,8,7,9,11,6,4,3,5,2,1/rA:48OOOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s14;s15;s16;s17;s18;s19;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s16;s16;s5;s17;s17;s18;s18;s6;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30250.inp" -scrdir="/scratch/" chk=000062852-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 000062852 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 16 16 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 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 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 (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| 0.000087 0.000023 0.099129 0.024754 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.198389e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1598.5417951556 256 592 256 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 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 0 264.14619999999985 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,12,10,8,7,9,11,6,4,3,5,2,1/rA:48OOOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s14;s15;s16;s17;s18;s19;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s16;s16;s5;s17;s17;s18;s18;s6;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348076 0.000000 4.223846 4.849260 0.000000 3.777879 5.612890 2.927786 0.000000 3.732456 2.913648 2.842497 4.829446 0.000000 3.058334 5.168837 6.224843 4.174448 6.435754 0.000000 2.871655 3.771475 1.475076 2.401915 2.443519 4.896313 0.000000 2.468326 4.237823 2.530249 1.467594 3.825573 3.780148 1.536104 0.000000 2.452156 2.406804 2.446713 3.810555 1.460007 5.221441 1.548216 2.574995 0.000000 1.471536 3.674809 3.863257 2.513110 4.217558 2.412076 2.513111 1.558367 2.934149 0.000000 1.494909 1.415404 3.814659 4.272758 2.434246 4.299123 2.538500 2.977235 1.533473 2.464898 0.000000 2.398429 4.736423 5.102287 3.130738 5.696521 1.466420 3.902177 2.584628 4.344488 1.527178 3.763290 0.000000 2.993589 1.483479 6.184055 6.550614 4.168006 5.155703 4.969994 5.253046 3.763301 4.308475 2.433768 5.125106 0.000000 4.335553 2.424812 7.243595 7.928318 4.983009 6.546375 6.184838 6.566211 4.801815 5.734573 3.725962 6.486980 1.529317 0.000000 5.420795 3.825664 8.653044 9.079793 6.380220 7.101323 7.503478 7.777499 6.207951 6.747295 4.978195 7.322061 2.554734 1.545963 0.000000 6.782298 4.997650 9.793374 10.454210 7.404152 8.576933 8.754395 9.103243 7.359527 8.165496 6.280577 8.736194 3.935126 2.573450 1.545323 0.000000 7.956000 6.358985 11.185042 11.648123 8.803164 9.374774 10.073719 10.343965 8.740439 9.277405 7.556156 9.724522 5.136633 3.959528 2.581922 1.545249 0.000000 9.306663 7.578817 12.360245 13.008121 9.909993 10.851794 11.334160 11.664847 9.932980 10.673303 8.855191 11.136469 6.481163 5.154949 3.964668 2.581525 1.545342 0.000000 10.514868 8.921150 13.736635 14.222481 11.297977 11.777213 12.649831 12.917544 11.296330 11.830988 10.137268 12.201383 7.719714 6.504592 5.165015 3.965569 2.583095 1.545897 0.000000 11.850522 10.155223 14.927256 15.566585 12.442992 13.235621 13.910096 14.228539 12.504938 13.204967 11.428635 13.598111 9.043343 7.731584 6.506166 5.158204 3.961579 2.576702 1.544088 0.000000 3.333294 4.151925 2.041684 2.554844 2.611774 4.969720 1.105785 2.155743 2.173750 2.796611 2.837120 4.230553 5.167089 6.462278 7.677162 8.986192 10.236390 11.541788 12.806151 14.103565 0.000000 2.725933 4.429221 2.791198 2.140527 4.234395 4.190226 2.187954 1.116445 2.888284 2.185751 3.404926 2.792162 5.531415 6.704534 7.972423 9.209452 10.493544 11.751203 13.039118 14.300912 3.086167 0.000000 2.710079 2.574595 2.701138 4.212507 2.131288 5.604956 2.188371 2.880837 1.112176 3.370987 2.151306 4.562467 4.033255 4.853732 6.337096 7.362867 8.803461 9.910891 11.322106 12.466551 3.091942 2.749143 0.000000 2.141125 3.990753 4.156733 2.701215 4.308979 2.442547 2.761649 2.178959 3.289114 1.112496 2.696717 2.155598 4.436625 5.945763 6.842329 8.323163 9.357204 10.802110 11.902225 13.316816 2.584917 3.094545 4.004499 0.000000 2.128649 2.109848 4.171825 4.400292 2.672896 4.258974 2.835846 3.358514 2.197450 2.682801 1.116853 4.019662 2.624463 4.025382 5.073911 6.459670 7.621014 8.982809 10.187185 11.529046 2.684388 4.060495 3.095209 2.432166 0.000000 3.341023 5.684688 5.150427 2.714397 6.257762 2.119277 4.155078 2.673361 4.917346 2.184758 4.605986 1.114174 6.186098 7.555170 8.428094 9.838368 10.838293 12.246819 13.313889 14.708818 4.461878 2.825963 5.115252 2.689101 4.835176 0.000000 2.426019 4.620105 5.424656 3.823294 5.914858 2.145618 4.306710 3.026851 4.490631 2.150569 3.907418 1.109069 5.021370 6.224546 7.077182 8.398245 9.408570 10.758213 11.844880 13.195056 4.850930 2.839515 4.452430 3.031028 4.413032 1.807859 0.000000 3.413204 2.123017 6.327232 6.635668 4.182295 5.263572 5.073924 5.476877 4.002609 4.490561 2.658303 5.413137 1.111920 2.190194 2.834016 4.262743 5.308612 6.704533 7.854290 9.220661 5.029552 5.955729 4.533410 4.339174 2.364395 6.441111 5.523886 0.000000 2.701593 2.123252 6.499212 6.408000 4.879399 4.387163 5.188710 5.143199 4.180679 3.980730 2.734863 4.493049 1.107411 2.194321 2.832215 4.275002 5.307595 6.716991 7.852908 9.230692 5.432707 5.368011 4.388001 4.182118 2.968947 5.596775 4.311583 1.804070 0.000000 4.398745 2.631192 7.302068 8.029122 5.259102 6.711580 6.327882 6.602935 4.918908 5.863418 3.992578 6.497554 2.156520 1.107151 2.186790 2.823340 4.257989 5.292802 6.694395 7.827836 6.780584 6.554734 4.720170 6.268800 4.550313 7.543726 6.057163 3.092786 2.528252 0.000000 4.859180 2.633111 7.152802 8.206486 4.632528 7.299655 6.234955 6.860363 4.772118 6.211955 3.940187 7.150804 2.156993 1.106920 2.189234 2.809619 4.260360 5.280508 6.697377 7.818985 6.464959 7.036599 4.857125 6.367978 4.183278 8.176177 6.956285 2.516825 3.094425 1.777781 0.000000 5.676910 4.137664 8.799403 9.169924 6.434839 7.174510 7.609475 7.957941 6.392939 6.881222 5.117078 7.532102 2.783450 2.185556 1.110218 2.178306 2.816356 4.251803 5.289982 6.687741 7.622453 8.299216 6.702600 6.795521 4.968770 8.626183 7.444744 2.605545 3.151104 3.102616 2.552516 0.000000 5.304621 4.143494 8.928832 9.027897 6.903939 6.601794 7.696893 7.751527 6.510725 6.587263 5.169908 6.936372 2.797323 2.185061 1.110256 2.179535 2.802171 4.250364 5.273903 6.682177 7.905323 7.906544 6.607916 6.724301 5.297664 8.050133 6.631265 3.183524 2.620125 2.535360 3.104027 1.777159 0.000000 4.389124 5.158963 0.990803 3.015967 3.495119 6.356705 2.032755 2.590538 2.866994 4.046689 4.217783 5.087065 6.539141 7.540865 8.982201 10.081750 11.497673 12.642118 14.038047 15.203776 2.850129 2.448349 2.749664 4.558697 4.762650 5.050516 5.256959 6.829107 6.767179 7.457248 7.514424 9.237357 9.197441 0.000000 4.088758 6.157035 3.819033 0.990846 5.705227 3.877136 3.280093 2.026792 4.571195 2.736372 4.863745 2.828653 6.997793 8.386646 9.470863 10.863405 12.006518 13.386052 14.559451 15.922674 3.492908 2.399610 4.863007 3.021601 5.030705 2.101020 3.511749 7.139346 6.706590 8.431333 8.771132 9.599638 9.307926 3.742409 0.000000 6.834711 5.099935 9.837198 10.542797 7.585862 8.727231 8.860062 9.139945 7.436144 8.270873 6.446544 8.763938 4.221724 2.790945 2.179466 1.109990 2.180099 2.815965 4.252735 5.279350 9.222282 9.110720 7.273717 8.571578 6.804550 9.849719 8.294910 4.792603 4.467954 2.584925 3.112447 3.093765 2.541013 10.020498 10.912862 0.000000 7.136654 5.110524 9.737522 10.675113 7.180856 9.168122 8.798863 9.327374 7.350181 8.514489 6.416771 9.247305 4.221256 2.805804 2.178997 1.109899 2.180627 2.805656 4.254745 5.272661 8.993671 9.466837 7.379148 8.633112 6.561055 10.331055 8.964242 4.434922 4.802503 3.161058 2.586049 2.525726 3.094289 10.075558 11.171711 1.775552 0.000000 4.411393 3.838966 2.324333 4.787041 0.994608 7.013626 2.475501 3.969042 1.983998 4.685492 3.272886 6.153380 5.145339 5.927431 7.348980 8.327231 9.747974 10.814236 12.222910 13.333209 2.667076 4.323386 2.454883 4.802714 3.521005 6.568538 6.395994 5.172676 5.821781 6.136440 5.537168 7.416848 7.877659 3.007451 5.711761 8.469599 8.063191 0.000000 7.875967 6.552774 11.396359 11.607105 9.188208 9.005773 10.217002 10.322447 8.955231 9.161907 7.683442 9.437283 5.263179 4.248453 2.816327 2.180138 1.110417 2.180129 2.805444 4.248232 10.409798 10.438764 8.994278 9.274679 7.775305 10.546484 9.074901 5.509946 5.199230 4.439087 4.793620 3.154154 2.579266 11.661213 11.877539 2.530545 3.095977 10.150009 0.000000 8.128454 6.553652 11.303306 11.715971 8.850913 9.417890 10.155040 10.478442 8.876733 9.370065 7.648890 9.874517 5.252494 4.252383 2.805991 2.180780 1.110294 2.179792 2.817558 4.252894 10.197489 10.742140 9.074443 9.317615 7.551417 10.984130 9.678693 5.188956 5.477130 4.794886 4.467027 2.583536 3.112824 11.702180 12.103753 3.096045 2.541637 9.808291 1.776198 0.000000 9.571929 7.659054 12.321370 13.189190 9.748645 11.324925 11.372501 11.844723 9.931246 10.945127 8.955744 11.544503 6.661517 5.280637 4.254097 2.817675 2.181007 1.110278 2.179696 2.800258 11.549304 11.960282 9.930845 11.042811 9.056421 12.648843 11.210384 6.814257 7.067016 5.490725 5.171113 4.436097 4.786231 12.644098 13.640455 3.153645 2.585100 10.617190 3.096320 2.530747 0.000000 9.348295 7.644945 12.392021 13.082060 10.040721 10.980402 11.414906 11.695516 9.987248 10.758421 8.973468 11.165564 6.659752 5.264455 4.252914 2.804880 2.180979 1.110301 2.179517 2.804933 11.725544 11.675977 9.841799 10.998987 9.234094 12.263302 10.685375 7.053692 6.845987 5.167257 5.440383 4.786442 4.453339 12.590763 13.430470 2.582349 3.116089 10.917737 2.541738 3.096031 1.775728 0.000000 3.724234 5.772023 7.057746 4.955921 7.280349 0.989095 5.762798 4.565682 6.019910 3.255157 5.057149 2.029212 5.642537 6.926665 7.360422 8.786862 9.493050 10.950892 11.807405 13.260669 5.915054 4.807261 6.289911 3.418669 5.102261 2.539737 2.315182 5.841680 4.744121 7.006928 7.774540 7.501302 6.729528 7.103383 4.528168 8.876580 9.473404 7.875246 9.015608 9.587906 11.509505 11.034257 0.000000 10.448813 9.054002 13.902311 14.183646 11.594476 11.482966 12.758281 12.894298 11.456750 11.735861 10.227165 11.968942 7.800011 6.678467 5.282721 4.248127 2.811392 2.178250 1.109363 2.182095 12.940691 12.987637 11.462889 11.834310 10.299719 13.072539 11.575519 7.989613 7.775771 6.802477 7.042689 5.477432 5.155833 14.164346 14.447981 4.433370 4.783865 12.539402 2.576571 3.145921 3.093447 2.531083 11.424320 0.000000 10.644531 9.062339 13.836076 14.277588 11.339690 11.806207 12.716405 13.025216 11.404559 11.901966 10.207409 12.317414 7.797054 6.687894 5.279219 4.254023 2.807142 2.178536 1.109308 2.181699 12.776899 13.239646 11.536561 11.869343 10.135978 13.429079 12.056427 7.774044 7.965837 7.048719 6.834515 5.168729 5.440431 14.208652 14.638156 4.787325 4.455247 12.276104 3.119089 2.585209 2.535784 3.093512 11.877144 1.774692 0.000000 12.098556 10.256383 14.937013 15.756602 12.356354 13.658475 13.981740 14.415899 12.545142 13.462869 11.546253 13.970025 9.211852 7.857012 6.723776 5.321479 4.284384 2.846183 2.198086 1.106508 14.148232 14.514222 12.525859 13.548018 11.623490 15.081083 13.603191 9.336287 9.525125 8.006407 7.787890 6.839470 7.069698 15.248398 16.174941 5.511193 5.201937 13.215916 4.812788 4.470315 2.616867 3.172877 13.756770 3.108347 2.545554 0.000000 11.921176 10.243372 14.992639 15.666474 12.585728 13.376020 14.014621 14.292108 12.586989 13.311299 11.558769 13.658466 9.209769 7.843424 6.722343 5.311272 4.283901 2.840722 2.198144 1.106519 14.292247 14.277986 12.451138 13.513616 11.763031 14.759108 13.172485 9.513702 9.361917 7.782871 7.966038 7.073892 6.848597 15.200499 15.997769 5.198045 5.481224 13.455757 4.476461 4.816707 3.156589 2.615792 13.363446 2.550616 3.108214 1.785505 0.000000 12.704143 11.087163 15.886199 16.421803 13.410466 13.922238 14.828873 15.107937 13.452983 14.027286 12.325545 14.366195 9.915173 8.663651 7.361750 6.098675 4.781770 3.540405 2.204958 1.105689 14.991374 15.203414 13.445531 14.104603 12.381332 15.476296 13.978975 10.046129 10.047253 8.793995 8.794531 7.471299 7.457111 16.175603 16.752596 6.265746 6.266306 14.315909 4.933801 4.945152 3.819083 3.819529 13.908135 2.528556 2.532304 1.787219 1.787462 0.000000 C14H28O6 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 0 264.14619999999985 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,12,10,8,7,9,11,6,4,3,5,2,1/rA:48OOOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s1s8;s1s2s9;s6s10;s2;s13;s14;s15;s16;s17;s18;s19;s7;s8;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s3;s4;s16;s16;s5;s17;s17;s18;s18;s6;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6877981 0.0780492 0.0711577 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= 15576 NPrTT= 77532 LenC2= 11543 LenP2D= 35402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.49D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 237 237 237 238 238 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -999.868886071225 -999.948032491504 -0.079146420279 -1000.29201833134 -0.343985839834 -1000.31575662154 -0.023738290201 -1000.32192415511 -0.006167533572 -1000.32214486638 -0.000220711269 -1000.32215662445 -0.000011758073 -1000.32213271583 0.000023908624 -1000.32213273744 -0.000000021607 -1000.32213301407 -0.000000276637 -1000.32213304242 -0.000000028349 -1000.32213304874 -0.000000006317 -1000.32213304901 -0.000000000275 -1000.32213304902 -0.000000000002 -1000.32213305 14 9.955271529401e+02 -5.537230468511e+03 1.942839387366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549796294. IVT= 219270 IEndB= 219270 NGot= 4160749568 MDV= 3619440443 LenX= 3619440443 LenY= 3619374466 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= 32896 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 4160748828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549591135. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 1.59D+02 2.11D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.11D+01 5.10D-01. 144 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 5.09D-02 1.66D-02. 143 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.10D-05 2.09D-04. 69 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 7.60D-10 1.97D-06. 3 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 9.60D-14 3.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 647 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.968 0.480 168.876 -2.821 0.600 137.051 275.814 0.702 265.742 -2.660 4.704 243.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2411.600S Sat Jun 3 00:22:10 2017 -18.77877 -18.77418 -18.77251 -18.77096 -18.76743 -18.75309 -9.99742 -9.97387 -9.96463 -9.96435 -9.96339 -9.95476 -9.93570 -9.88812 -9.88520 -9.88465 -9.88408 -9.88294 -9.88208 -9.87635 -0.97444 -0.95446 -0.94294 -0.93856 -0.91871 -0.91567 -0.72917 -0.72394 -0.71517 -0.70089 -0.67139 -0.64314 -0.62005 -0.58655 -0.56640 -0.55540 -0.53826 -0.52640 -0.51068 -0.50625 -0.49146 -0.48276 -0.46718 -0.46226 -0.44567 -0.43311 -0.42707 -0.41287 -0.41186 -0.40347 -0.39038 -0.38482 -0.37911 -0.37497 -0.36542 -0.35990 -0.35090 -0.34755 -0.34194 -0.32150 -0.31708 -0.31256 -0.31031 -0.29944 -0.29671 -0.28776 -0.28613 -0.28014 -0.27913 -0.27528 -0.27304 -0.27207 -0.26887 -0.25838 -0.24567 -0.24121 -0.23213 -0.21992 -0.21522 -0.21141 0.00788 0.02179 0.02661 0.04960 0.05428 0.07763 0.08298 0.08793 0.09104 0.09419 0.09916 0.10219 0.10702 0.11500 0.12337 0.12570 0.12871 0.13916 0.14360 0.14444 0.14665 0.15437 0.15817 0.16397 0.16676 0.16958 0.17030 0.17340 0.17619 0.18190 0.18543 0.19023 0.19587 0.19826 0.19911 0.20667 0.21120 0.21818 0.22070 0.22109 0.22574 0.23292 0.23940 0.24537 0.24753 0.24913 0.26798 0.26989 0.28068 0.28223 0.29664 0.30479 0.30788 0.31052 0.31262 0.31520 0.32326 0.32567 0.33353 0.34465 0.34776 0.35731 0.36249 0.37037 0.37370 0.38117 0.38820 0.39721 0.39815 0.40725 0.41769 0.42058 0.43671 0.44493 0.45294 0.46371 0.46925 0.48651 0.48976 0.49964 0.50257 0.51574 0.52558 0.53118 0.53933 0.55192 0.57034 0.57632 0.61189 0.62945 0.64612 0.65515 0.68469 0.71962 0.73555 0.75781 0.76129 0.77071 0.81024 0.83003 0.83301 0.84198 0.85215 0.86729 0.87097 0.88717 0.88802 0.91040 0.91508 0.92156 0.93195 0.94182 0.95011 0.96710 0.97628 0.98235 0.98630 0.99048 0.99824 1.01573 1.02030 1.02661 1.03028 1.05448 1.06078 1.08148 1.08678 1.09665 1.09898 1.11586 1.12167 1.13650 1.14259 1.15363 1.15861 1.16903 1.17814 1.17901 1.19352 1.20405 1.22121 1.23084 1.26673 1.28057 1.28477 1.32185 1.39380 1.42653 1.45807 1.53113 1.64113 1.66496 1.72721 1.75205 1.77518 1.85574 22.39915 22.48894 22.51584 22.54172 22.55220 22.58626 22.59654 22.61869 22.62830 22.64669 22.65293 22.67228 22.68525 22.69297 41.46099 41.47111 41.51488 41.54243 41.55111 41.59677 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 O O O O O O 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 H H -0.263387 -0.243521 -0.432526 -0.416372 -0.440865 -0.441807 -0.190915 -0.204403 -0.080673 0.019677 0.022288 -0.379892 -0.267757 -0.401152 -0.375303 -0.377550 -0.371582 -0.352768 -0.356555 -0.696320 0.262272 0.201107 0.214015 0.238292 0.186205 0.159699 0.222451 0.187662 0.217233 0.210599 0.214725 0.190335 0.190266 0.341020 0.335356 0.193376 0.195695 0.361114 0.188514 0.189903 0.188991 0.187750 0.350835 0.194350 0.195015 0.210212 0.209580 0.214813 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O C C C C C C C C C C C C C C -0.263387 -0.243521 -0.091506 -0.081016 -0.079751 -0.090972 0.071357 -0.003296 0.133342 0.257969 0.208493 0.002258 0.137139 0.024172 0.005298 0.011521 0.006834 0.023973 0.032810 -0.061716 0.00000 -2.59484751e-01 1.52119127e+00 1.12573516e+00 2.23968350e+02 4.79554278e-01 1.68875817e+02 -2.82058622e+00 6.00281180e-01 1.37050749e+02 -33.7824 -7.8476 -0.0013 -0.0005 0.0015 1.6838 4.7210 15.4081 24.9426 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.5221 15.1604 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