Gaussian 09 GINC-KIMIK2023 CBGUSER 000149349 EM64L-G09RevD.01 30-Jul-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 280.14559999999983 0 1 AuxInfo=1/0/N:18,19,20,21,14,15,10,11,8,9,12,13,16,17,6,7,1,4,5,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/rA:43OOOOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s4s8;s5s9;s1s6s8;s1s7s9;s6s10;s7s11;s2s4;s3s5;s16;s16;s17;s17;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14997.inp" -scrdir="/scratch/" chk=000149349.chk nprocshared=4 mem=7GB #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 000149349 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 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 13 8 16 9 17 10 16 11 17 12 14 13 15 10 12 22 11 13 23 14 24 15 25 26 27 28 29 30 31 18 19 20 21 32 33 34 35 36 37 38 39 40 41 42 43 1.4215 1.4229 1.4275 1.4321 1.4243 1.4339 1.4217 1.4331 1.4277 1.4324 1.4349 1.436 1.4362 1.4348 1.5027 1.5104 1.0945 1.5002 1.5266 1.0948 1.5202 1.0945 1.5055 1.0937 1.0955 1.0955 1.095 1.0939 1.0949 1.0933 1.5222 1.5255 1.5225 1.5258 1.0957 1.0949 1.095 1.095 1.0951 1.096 1.095 1.095 1.0956 1.096 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 12 8 9 10 11 12 13 2 2 2 10 10 12 3 3 3 11 11 13 4 4 4 8 8 14 5 5 5 9 9 15 1 1 1 6 6 8 1 1 1 7 7 9 6 6 6 10 10 28 7 7 7 11 11 30 2 2 2 4 4 18 3 3 3 5 5 20 16 16 16 32 32 33 16 16 16 35 35 36 17 17 17 38 38 39 17 17 17 41 41 42 1 2 3 4 5 6 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 21 21 21 21 21 21 13 16 17 16 17 14 15 10 12 22 12 22 22 11 13 23 13 23 23 8 14 24 14 24 24 9 15 25 15 25 25 6 8 26 8 26 26 7 9 27 9 27 27 10 28 29 28 29 29 11 30 31 30 31 31 4 18 19 18 19 19 5 20 21 20 21 21 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 111.4887 105.1971 106.1327 106.0751 104.9101 108.6268 108.7401 104.1927 110.4515 109.4519 103.8208 113.7311 114.6101 105.7612 111.5983 109.696 104.2033 113.2954 112.0458 106.1182 111.9556 110.0133 104.3712 113.4894 110.7369 104.3487 110.6507 108.9157 103.6512 114.8645 113.9343 111.1034 109.3118 110.9298 105.1202 108.955 111.2822 110.9549 108.7807 109.7695 107.2475 108.7317 111.3393 107.5475 107.652 108.8834 110.8045 113.6025 108.1775 105.4284 107.7599 108.7189 111.5897 113.3728 109.704 109.8136 108.8035 109.2644 109.3357 108.5525 111.06 109.7081 109.4137 108.5394 108.8529 109.305 111.0085 110.5418 111.3454 111.308 107.1812 107.0483 109.2373 111.2628 111.2517 110.7056 109.2243 107.1678 107.0537 111.2863 111.3314 110.608 109.2355 107.0093 107.1912 110.7352 111.2345 111.2559 107.0432 107.1704 109.2271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 16 16 16 8 8 8 17 17 17 9 9 9 16 16 16 10 10 10 17 17 17 11 11 11 14 14 14 12 12 12 15 15 15 13 13 13 2 2 2 12 12 12 22 22 22 2 2 2 10 10 10 22 22 22 3 3 3 13 13 13 23 23 23 3 3 3 11 11 11 23 23 23 4 4 4 8 8 8 24 24 24 5 5 5 9 9 9 25 25 25 2 2 2 4 4 4 19 19 19 2 2 2 4 4 4 18 18 18 3 3 3 5 5 5 21 21 21 3 3 3 5 5 5 20 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 12 12 12 13 13 13 8 8 8 16 16 16 9 9 9 17 17 17 10 10 10 16 16 16 11 11 11 17 17 17 12 12 12 14 14 14 13 13 13 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 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 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 21 21 21 21 21 21 21 21 21 6 8 26 7 9 27 10 12 22 4 18 19 11 13 23 5 20 21 8 14 24 2 18 19 9 15 25 3 20 21 1 8 26 10 28 29 1 9 27 11 30 31 4 14 24 4 14 24 4 14 24 1 6 26 1 6 26 1 6 26 5 15 25 5 15 25 5 15 25 1 7 27 1 7 27 1 7 27 6 28 29 6 28 29 6 28 29 7 30 31 7 30 31 7 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 59.9909 175.5543 -61.3667 58.9881 176.736 -61.2148 28.3498 139.284 -93.6261 -19.4102 -139.0441 99.5482 -16.5089 96.1931 -139.022 -1.6852 -121.0376 117.6895 16.19 -97.0796 139.3383 1.477 120.7853 -117.9182 -29.2938 -140.1942 93.8298 20.0583 139.7543 -98.8456 90.2428 -27.8872 -147.2498 11.6303 -107.812 135.133 109.3617 -9.3155 -129.8203 26.7244 -92.5643 148.5977 -28.0759 90.3356 -149.0078 -143.758 -25.3465 95.3101 91.0289 -150.5596 -29.903 162.4314 -78.2355 39.562 -86.3933 32.9397 150.7373 38.2549 157.5879 -84.6145 28.866 144.7617 -90.3004 -88.9072 26.9885 151.9264 149.0517 -95.0526 29.8853 114.5377 -125.3892 -6.5536 -131.7869 -11.7138 107.1217 -8.925 111.1481 -130.0163 123.6644 -118.9251 3.0943 9.3158 126.7263 -111.2543 -113.1614 4.2491 126.2685 78.0023 -165.285 -40.8109 -33.3482 83.3646 -152.1613 -158.8835 -42.1707 82.3034 58.9875 178.008 -59.8425 -60.9433 58.0772 -179.7733 179.2916 -61.6879 60.4616 58.4039 -179.561 -60.6537 178.1427 -59.8223 59.0851 -61.6266 60.4085 179.3158 179.9954 -57.8825 61.185 60.1166 -177.7613 -58.6938 -60.2376 61.8845 -179.0481 -58.9338 59.9687 -178.0095 60.6933 179.5958 -58.3824 -179.2209 -60.3184 61.7034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12315 LenP2D= 38727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.18D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00377 0.00411 0.00438 0.00468 0.00528 0.00648 0.00799 0.01031 0.01167 0.01429 0.01476 0.02666 0.02813 0.04193 0.04345 0.04511 0.04555 0.04657 0.04732 0.05329 0.05445 0.05518 0.05632 0.05654 0.05667 0.05723 0.05726 0.05756 0.05765 0.05824 0.05833 0.05980 0.06020 0.06137 0.06261 0.06518 0.06550 0.07414 0.07521 0.07883 0.08170 0.08763 0.08834 0.08876 0.09055 0.09576 0.09614 0.09770 0.10043 0.11070 0.11098 0.11180 0.11282 0.14404 0.14721 0.14884 0.15121 0.15955 0.15968 0.15982 0.15984 0.16000 0.16002 0.16009 0.16016 0.16030 0.16058 0.16142 0.16170 0.17820 0.17922 0.19427 0.19547 0.20667 0.21078 0.25295 0.26303 0.26607 0.27974 0.28041 0.29477 0.29825 0.30036 0.30168 0.30449 0.31180 0.33983 0.34145 0.34157 0.34166 0.34175 0.34190 0.34220 0.34235 0.34236 0.34239 0.34241 0.34244 0.34247 0.34252 0.34270 0.34282 0.34299 0.34306 0.34333 0.34393 0.34427 0.34659 0.34989 0.35621 0.36613 0.37057 0.37305 0.37880 0.38198 0.38284 0.38664 0.39354 0.41520 0.41839 0.42324 0.43516 RFO step: Lambda=-1.65204625D-08. 1 2 0.00090644 0.00000067 0.00000045 0.00000031 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 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 2.78642 2.78639 2.77894 2.81047 2.77916 2.80970 2.78927 2.80185 2.78956 2.80264 2.74784 2.80892 2.74740 2.80869 2.96671 2.90887 2.08431 2.96726 2.90759 2.08433 2.90769 2.08806 2.90866 2.08788 2.08099 2.08109 2.09119 2.07833 2.09126 2.07848 2.87845 2.90703 2.87827 2.90731 2.08116 2.08443 2.08436 2.08524 2.08534 2.08742 2.08448 2.08442 2.08109 2.08740 2.08526 2.08534 1.96953 1.87609 1.87417 1.87745 1.87729 1.85418 1.85644 1.84315 1.91173 1.93834 1.82531 1.99249 1.94647 1.84196 1.91060 1.93952 1.82556 1.99229 1.94734 1.83148 1.91839 1.92447 1.83001 1.97851 1.97372 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0.00055 0.00054 0.00052 -0.00008 -0.00010 -0.00009 -0.00012 -0.00014 -0.00013 -0.00012 -0.00014 -0.00013 0.00022 0.00019 0.00019 0.00023 0.00020 0.00020 0.00022 0.00020 0.00019 0.00079 0.00086 0.00080 0.00070 0.00076 0.00070 0.00085 0.00092 0.00085 0.00005 0.00008 0.00008 0.00004 0.00007 0.00007 0.00006 0.00008 0.00009 0.00004 0.00007 0.00008 0.00015 0.00018 0.00019 0.00028 0.00032 0.00032 0.00047 0.00042 0.00041 0.00047 0.00043 0.00041 0.00037 0.00032 0.00031 0.00018 0.00017 0.00018 0.00018 0.00017 0.00018 0.00016 0.00015 0.00016 0.00016 0.00014 0.00015 0.00014 0.00012 0.00013 0.00016 0.00013 0.00015 2.78646 2.78644 2.77905 2.81027 2.77919 2.80975 2.78927 2.80203 2.78952 2.80260 2.74784 2.80890 2.74738 2.80871 2.96683 2.90871 2.08430 2.96722 2.90759 2.08432 2.90768 2.08805 2.90867 2.08788 2.08100 2.08108 2.09117 2.07835 2.09126 2.07848 2.87841 2.90705 2.87828 2.90730 2.08116 2.08442 2.08436 2.08524 2.08534 2.08742 2.08448 2.08442 2.08108 2.08740 2.08526 2.08534 1.96951 1.87591 1.87417 1.87731 1.87735 1.85426 1.85636 1.84299 1.91154 1.93842 1.82536 1.99245 1.94671 1.84196 1.91065 1.93949 1.82554 1.99230 1.94735 1.83154 1.91848 1.92444 1.83000 1.97837 1.97376 1.83187 1.91924 1.92399 1.83086 1.97798 1.97282 1.94474 1.84293 1.93436 1.85982 1.87388 2.00798 1.94555 1.84224 1.93454 1.86014 1.87348 2.00783 1.83880 1.91766 1.87042 1.93903 1.96032 1.93373 1.84033 1.91761 1.86991 1.94075 1.95855 1.93286 1.82138 1.88872 1.92371 1.89053 1.92965 2.00072 1.82042 1.88921 1.92485 1.89125 1.92890 2.00006 1.90897 1.92254 1.92185 1.90539 1.90470 1.90019 1.92095 1.92002 1.93532 1.90218 1.89179 1.89288 1.92195 1.92182 1.90996 1.90000 1.90511 1.90480 1.93567 1.92129 1.91985 1.89185 1.89227 1.90220 1.19648 -3.07431 -0.88910 1.18706 -3.08335 -0.89867 0.31890 2.27557 -1.84970 -0.53487 -2.54552 1.53728 0.33361 2.28958 -1.83478 -0.54478 -2.55599 1.52652 -0.34807 -2.30742 1.78820 0.54722 2.55658 -1.52089 -0.33984 -2.30069 1.79591 0.54782 2.55760 -1.52072 1.40045 -0.60150 -2.76161 0.61159 -1.47842 2.70253 1.40285 -0.59886 -2.75876 0.60142 -1.49149 2.69085 0.01699 2.03846 -2.08390 -1.99958 0.02190 2.18272 2.15129 -2.11042 0.05041 2.59355 -1.61973 0.45476 -1.72145 0.34845 2.42295 0.44052 2.51042 -1.69826 0.00303 2.02586 -2.09731 -2.01218 0.01065 2.17067 2.13786 -2.12250 0.03752 2.59965 -1.61290 0.46124 -1.71683 0.35381 2.42794 0.44545 2.51609 -1.69296 1.58579 -2.62159 -0.44462 -0.37456 1.70125 -2.40497 -2.53833 -0.46252 1.71444 1.60021 -2.60540 -0.42959 -0.36128 1.71629 -2.39109 -2.52459 -0.44702 1.72878 0.99728 3.09153 -1.09570 -0.96758 1.12667 -3.06056 -3.13132 -1.03707 1.05889 1.09240 -3.09453 -1.00070 3.09707 -1.08986 1.00398 -1.04333 1.05292 -3.13643 3.08642 -1.10143 0.99226 1.12208 -3.06578 -0.97209 -1.04077 1.05456 -3.13493 -1.00203 1.09157 -3.09523 1.00171 3.09532 -1.09149 -3.13882 -1.04522 1.05117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.004173 0.000907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.715189e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 13 8 16 9 17 10 16 11 17 12 14 13 15 10 12 22 11 13 23 14 24 15 25 26 27 28 29 30 31 18 19 20 21 32 33 34 35 36 37 38 39 40 41 42 43 1.4745 1.4745 1.4706 1.4872 1.4707 1.4868 1.476 1.4827 1.4762 1.4831 1.4541 1.4864 1.4539 1.4863 1.5699 1.5393 1.103 1.5702 1.5386 1.103 1.5387 1.105 1.5392 1.1049 1.1012 1.1013 1.1066 1.0998 1.1066 1.0999 1.5232 1.5383 1.5231 1.5385 1.1013 1.103 1.103 1.1035 1.1035 1.1046 1.1031 1.103 1.1013 1.1046 1.1035 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 12 8 9 10 11 12 13 2 2 2 10 10 12 3 3 3 11 11 13 4 4 4 8 8 14 5 5 5 9 9 15 1 1 1 6 6 8 1 1 1 7 7 9 6 6 6 10 10 28 7 7 7 11 11 30 2 2 2 4 4 18 3 3 3 5 5 20 16 16 16 32 32 33 16 16 16 35 35 36 17 17 17 38 38 39 17 17 17 41 41 42 1 2 3 4 5 6 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 21 21 21 21 21 21 13 16 17 16 17 14 15 10 12 22 12 22 22 11 13 23 13 23 23 8 14 24 14 24 24 9 15 25 15 25 25 6 8 26 8 26 26 7 9 27 9 27 27 10 28 29 28 29 29 11 30 31 30 31 31 4 18 19 18 19 19 5 20 21 20 21 21 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 112.8456 107.4919 107.382 107.5702 107.5608 106.2367 106.3662 105.6046 109.5338 111.0589 104.5828 114.1614 111.5247 105.5366 109.4695 111.1264 104.5967 114.1499 111.5746 104.9361 109.9155 110.264 104.8521 113.3602 113.0857 104.9573 109.9652 110.2365 104.9015 113.3307 113.033 111.4263 105.5893 110.8319 106.5618 107.3661 115.0472 111.4739 105.5508 110.8408 106.5778 107.3433 115.0399 105.3494 109.875 107.168 111.0948 112.3241 110.7959 105.4419 109.8717 107.1395 111.194 112.2184 110.7452 104.3614 108.2178 110.2077 108.3207 110.5651 114.634 104.3026 108.2433 110.288 108.3612 110.5174 114.5933 109.3765 110.151 110.115 109.1701 109.1325 108.8732 110.0619 110.0128 110.881 108.9874 108.3916 108.4552 110.1201 110.1125 109.4328 108.8622 109.1544 109.1362 110.9081 110.0807 109.9984 108.3955 108.4181 108.9881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 12 16 16 16 8 8 8 17 17 17 9 9 9 16 16 16 10 10 10 17 17 17 11 11 11 14 14 14 12 12 12 15 15 15 13 13 13 2 2 2 12 12 12 22 22 22 2 2 2 10 10 10 22 22 22 3 3 3 13 13 13 23 23 23 3 3 3 11 11 11 23 23 23 4 4 4 8 8 8 24 24 24 5 5 5 9 9 9 25 25 25 2 2 2 4 4 4 19 19 19 2 2 2 4 4 4 18 18 18 3 3 3 5 5 5 21 21 21 3 3 3 5 5 5 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 12 12 12 13 13 13 8 8 8 16 16 16 9 9 9 17 17 17 10 10 10 16 16 16 11 11 11 17 17 17 12 12 12 14 14 14 13 13 13 15 15 15 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 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 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 21 21 21 21 21 21 21 21 6 8 26 7 9 27 10 12 22 4 18 19 11 13 23 5 20 21 8 14 24 2 18 19 9 15 25 3 20 21 1 8 26 10 28 29 1 9 27 11 30 31 4 14 24 4 14 24 4 14 24 1 6 26 1 6 26 1 6 26 5 15 25 5 15 25 5 15 25 1 7 27 1 7 27 1 7 27 6 28 29 6 28 29 6 28 29 7 30 31 7 30 31 7 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 68.5239 -176.1738 -50.9733 68.024 -176.653 -51.4817 18.1944 130.3094 -106.064 -30.5808 -145.7864 88.1457 19.1147 131.1834 -105.1255 -31.2187 -146.4531 87.4584 -19.9675 -132.2273 102.4399 31.3294 146.4626 -87.1536 -19.4782 -131.8273 102.8915 31.3953 146.5467 -87.1253 80.2389 -34.4626 -158.2274 35.0659 -84.676 154.8721 80.3857 -34.3032 -158.0556 34.4552 -85.4559 154.1724 1.0337 116.8489 -119.3427 -114.5211 1.2941 125.1025 123.3228 -120.862 2.9464 148.5611 -92.8421 26.0192 -98.6569 19.9399 138.8011 25.2089 143.8057 -97.3331 0.178 116.0788 -120.162 -115.2822 0.6186 124.3778 122.4969 -121.6023 2.1569 148.9366 -92.4231 26.4163 -98.38 20.2602 139.0997 25.5096 144.1498 -97.0107 90.8137 -150.2552 -25.5205 -21.5006 97.4305 -137.8348 -145.4843 -26.5533 98.1814 91.6826 -149.2826 -24.6185 -20.7025 98.3322 -137.0037 -144.6518 -25.617 99.0471 57.1379 177.1276 -62.7833 -55.4469 64.5428 -175.3681 -179.4275 -59.4377 60.6514 62.5627 -177.3281 -57.359 177.4222 -62.4687 57.5004 -59.7998 60.3093 -179.7216 176.8289 -63.1171 56.8423 64.2799 -175.666 -55.7066 -59.6408 60.4133 -179.6273 -57.4215 62.5348 -177.3524 57.3856 177.3419 -62.5453 -179.8504 -59.8941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.14559999999983 AuxInfo=1/0/N:18,19,20,21,14,15,10,11,8,9,12,13,16,17,6,7,1,4,5,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/rA:43OOOOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s4s8;s5s9;s1s6s8;s1s7s9;s6s10;s7s11;s2s4;s3s5;s16;s16;s17;s17;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.627315 0.000000 3.368211 6.919448 0.000000 4.372193 2.344377 7.183835 0.000000 4.338775 7.677452 2.343725 8.535217 0.000000 2.355547 2.938278 4.721296 3.433465 5.546512 0.000000 2.355589 4.964971 3.445648 6.287100 2.940241 3.356793 0.000000 2.392124 1.427549 5.657939 2.337872 6.659130 2.339002 4.197754 0.000000 2.398659 6.005954 1.424276 6.637655 2.313131 4.211699 2.385999 4.786167 0.000000 3.025893 2.312568 5.766009 1.421716 7.152367 2.385249 5.050889 1.502711 5.230223 0.000000 3.475135 6.858102 2.332407 7.835849 1.427667 5.162647 2.339779 5.796914 1.500248 6.464023 0.000000 1.421547 2.413716 4.573780 3.513903 5.302223 1.434905 2.785392 1.510406 3.685829 2.371469 4.573883 0.000000 1.422885 4.752527 2.441223 5.565075 2.998628 2.796573 1.436160 3.675945 1.526551 4.201831 2.388507 2.351021 0.000000 3.067852 3.013471 5.303774 2.438949 6.574526 1.435985 4.640455 2.388132 4.988982 1.520207 6.171024 2.331794 3.797100 0.000000 3.255430 6.087146 3.510483 7.459506 2.412637 4.734819 1.434811 5.260417 2.362927 6.194458 1.505508 3.994569 2.333516 5.941853 0.000000 4.623956 1.432088 7.773441 1.433135 8.798851 3.676021 6.227729 2.271695 7.013707 2.281121 8.022590 3.508534 5.815246 3.171817 7.386257 0.000000 4.401827 7.878041 1.433911 8.338107 1.432370 5.515194 3.689839 6.728846 2.284648 6.930666 2.267655 5.468353 3.165475 6.291304 3.508872 8.830388 0.000000 5.680782 2.402795 8.710094 2.411588 9.586582 4.182058 6.962785 3.499831 8.023944 3.372077 8.960079 4.393424 6.685362 3.719395 8.230918 1.522244 9.646073 0.000000 5.515494 2.412419 8.735666 2.402586 9.800400 5.042225 7.217216 3.156640 7.878102 3.339818 8.868395 4.585404 6.829626 4.536177 8.217498 1.525546 9.868431 2.512668 0.000000 4.979951 8.134093 2.413581 8.452070 2.403968 5.438972 4.211839 7.095668 3.378662 7.109131 3.502214 5.773529 3.713074 6.175364 4.408610 8.997063 1.522494 9.610309 10.196172 0.000000 5.646853 9.222814 2.403195 9.584024 2.413437 6.956152 5.048858 8.001967 3.340995 8.167098 3.145920 6.835332 4.532169 7.627652 4.574930 10.145852 1.525772 11.042120 11.101134 2.512284 0.000000 2.574683 2.067950 5.797518 2.895546 6.841253 3.306875 4.492024 1.094484 4.812811 2.186283 5.801271 2.203650 3.968872 3.335742 5.311620 2.802353 6.941725 4.215561 3.170334 7.518958 8.092669 0.000000 2.425352 5.946375 2.068371 6.482360 3.246559 4.588945 3.082265 4.641989 1.094784 5.107350 2.179078 3.836623 2.187122 5.175115 2.940722 6.889342 3.147537 8.054869 7.572943 4.339468 3.889549 4.435486 0.000000 3.113021 3.247150 5.467565 2.069827 7.133207 3.082770 5.368793 2.183357 5.050454 1.094463 6.408890 2.952975 4.308026 2.164974 6.367987 3.148369 6.755273 4.336487 3.895347 7.038038 7.852210 2.435032 4.769068 0.000000 4.236283 7.614897 2.895894 8.591145 2.060764 6.136706 3.305296 6.518701 2.196984 7.225547 1.093691 5.423818 3.349166 7.077448 2.190592 8.777464 2.793460 9.805734 9.498963 4.209333 3.150168 6.365522 2.447925 7.072000 0.000000 2.081724 2.553186 5.056989 4.238753 5.305395 2.068894 2.458295 2.163941 4.015164 3.302969 4.564243 1.095513 2.636219 3.218171 3.649364 3.883565 5.743736 4.597927 4.892712 6.065995 7.141624 2.725653 4.263213 3.984066 5.413979 0.000000 2.068602 4.979684 2.471810 5.525961 3.184011 2.451745 2.067147 3.976308 2.178873 4.186433 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5.015421 7.278627 2.892408 7.811833 2.894302 6.519384 4.430023 7.361359 4.432906 9.653262 2.190898 10.857586 10.102167 3.525375 1.104607 6.828730 2.739077 7.736229 2.701380 6.921523 4.989507 6.592508 8.280449 4.961305 4.949132 10.667985 11.682799 11.265376 10.526431 10.955429 9.350932 3.838985 3.841770 4.335004 0.000000 5.977122 9.601670 2.757672 10.043585 3.437916 7.578621 5.732355 8.279057 3.687621 8.621836 4.055166 7.332869 5.080815 7.878999 5.489473 10.618652 2.179529 11.737598 11.227855 2.839197 1.103470 8.015398 3.712228 8.608067 4.234853 7.732833 5.287725 7.038325 8.648199 6.235163 5.891944 11.417221 12.525260 12.240782 11.747913 12.025631 10.535401 3.198629 2.657120 3.835474 1.790840 0.000000 6.405631 9.941011 3.438199 10.759624 2.758461 8.316102 5.735720 8.726887 4.051507 9.352466 3.690322 7.795649 5.479689 8.793426 5.088143 11.110623 2.178510 12.219140 11.651966 2.840427 1.103513 8.338599 4.269253 9.381666 3.680199 8.020624 5.933814 8.073738 9.667785 5.809916 5.243330 11.941399 13.097012 12.576795 12.020195 12.546384 10.959061 2.652028 3.210912 3.832673 1.791130 1.796606 0.000000 0.9500311 0.1211565 0.1175419 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 242 243 244 244 244 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12106 LenP2D= 37845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.03D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1071.48405923860 -1071.59504940833 -0.110990169728 -1071.84066429538 -0.245614887053 -1071.85106764684 -0.010403351452 -1071.85661755526 -0.005549908427 -1071.85693993439 -0.000322379125 -1071.85695475071 -0.000014816317 -1071.85705814584 -0.000103395133 -1071.85705858788 -0.000000442044 -1071.85705860700 -0.000000019116 -1071.85705871654 -0.000000109541 -1071.85705871900 -0.000000002462 -1071.85705871922 -0.000000000219 -1071.85705871923 -0.000000000006 -1071.85705871922 0.000000000005 -1071.85705872 15 1.068966987259e+03 -6.313066609783e+03 2.270839599578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.81262306e-01 2.54585417e-01 -9.33888469e-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 8 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 0.002401074 0.001973645 -0.027514273 -0.006398854 0.011678367 0.019036265 0.010204703 -0.014799727 -0.016407887 0.010146610 -0.018601469 -0.012612485 -0.002818817 0.004829504 0.020792123 -0.010016369 0.011666852 0.025313462 0.013058206 -0.004533713 0.025353595 -0.021970906 0.015876711 -0.022041060 0.018905743 -0.001388735 -0.016580280 -0.013261103 -0.025400514 -0.011790018 -0.006035679 0.035006183 -0.009350809 0.015355858 0.017404110 0.012404292 -0.004870745 -0.008767959 0.001929154 -0.008692441 -0.026470656 0.000679312 -0.005434027 0.020003364 -0.001075181 0.059399611 0.014832167 0.012461399 -0.044922156 -0.041688378 0.016913838 -0.001178910 -0.001678083 0.009359114 0.002624038 0.003254509 -0.008692967 0.004155912 -0.001340935 0.008162107 -0.005523037 0.000736056 -0.007663971 -0.006827635 0.002656834 -0.006306410 0.004548722 -0.000591750 -0.003269821 0.001676628 -0.000730211 -0.005273196 -0.000525773 0.005974060 -0.008680840 -0.003818903 0.001190668 0.006245650 0.001507174 -0.003136614 0.005016537 -0.003072553 -0.008243884 -0.002397068 0.006199208 -0.000355595 0.002191330 -0.002173357 0.009254136 -0.007885485 -0.002883269 0.002033658 0.003795759 -0.005138175 -0.002042491 0.002804606 0.004409247 -0.001804952 -0.003544308 0.002706658 0.005176197 0.000221451 0.002340683 0.003582441 0.004125636 0.004274951 -0.003625714 0.000319763 -0.004469724 0.000379290 -0.005147552 -0.005582535 0.000668413 0.001454177 -0.001805503 -0.003986648 -0.003846016 0.005345732 0.002487662 0.002259961 0.001013496 0.004603901 -0.004988652 0.000359750 -0.005526949 -0.000708893 -0.003213532 -0.000553750 0.004937640 0.059399611 0.012533394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1071.90073386432 -1071.90075004703 -0.000016182718 -1071.90074986388 0.000000183151 -1071.90075025949 -0.000000395603 -1071.90075027292 -0.000000013431 -1071.90075027781 -0.000000004889 -1071.90075027807 -0.000000000261 -1071.90075027806 0.000000000007 -1071.90075028 8 1.067059816627e+03 -6.204410733884e+03 2.218138311877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.779516 -18.775671 -18.775649 -18.774407 -18.774222 -18.772852 -18.772759 -10.008809 -10.008733 -9.997427 -9.997221 -9.968363 -9.968325 -9.966548 -9.966498 -9.949773 -9.949706 -9.894384 -9.894247 -9.887736 -9.887559 -0.999555 -0.992936 -0.978875 -0.952418 -0.911044 -0.903712 -0.901738 -0.742528 -0.740016 -0.689512 -0.676796 -0.675169 -0.651384 -0.635345 -0.634305 -0.565688 -0.556522 -0.548148 -0.534051 -0.528695 -0.524030 -0.478660 -0.474851 -0.465349 -0.448831 -0.444085 -0.431169 -0.422693 -0.417616 -0.408189 -0.405974 -0.401013 -0.391297 -0.382052 -0.381906 -0.377304 -0.364845 -0.358653 -0.353729 -0.349237 -0.342985 -0.337382 -0.336924 -0.336802 -0.325934 -0.324031 -0.323661 -0.297866 -0.297047 -0.294655 -0.285329 -0.285221 -0.276370 -0.247677 -0.231065 -0.226108 -0.223276 -0.221507 -0.216899 -0.215059 0.012076 0.032935 0.050227 0.053106 0.059913 0.061831 0.079423 0.085234 0.086163 0.103259 0.104174 0.105047 0.110333 0.113891 0.118691 0.119504 0.119652 0.120448 0.120787 0.130770 0.134625 0.134797 0.145672 0.152488 0.159479 0.163482 0.167448 0.170878 0.175787 0.179153 0.184024 0.185237 0.191367 0.193583 0.194097 0.197068 0.201494 0.205188 0.209329 0.210149 0.212740 0.216258 0.219721 0.242805 0.244131 0.263156 0.263878 0.269447 0.271899 0.279654 0.295826 0.297595 0.297978 0.305362 0.307332 0.318323 0.321206 0.328390 0.329741 0.337581 0.345085 0.346674 0.364414 0.372743 0.375607 0.379494 0.385178 0.385385 0.389868 0.396941 0.402079 0.411899 0.414823 0.420717 0.433971 0.449941 0.451763 0.466500 0.472825 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239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13241 0.85931 0.94324 0.92295 0.95318 1.31606 1.14067 0.16676 0.48811 0.38252 1.13243 0.85926 0.94718 0.93614 0.93448 1.21136 1.25407 0.17224 0.41770 0.41447 1.13243 0.85926 0.94728 0.93623 0.94215 1.14146 1.31619 0.17865 0.38670 0.43848 1.13244 0.85926 0.94828 0.93054 1.03928 1.05121 1.30944 0.28481 0.29165 0.42891 1.13244 0.85926 0.94829 0.93055 1.05354 1.04797 1.29826 0.29400 0.27977 0.43249 1.13245 0.85928 0.95338 0.90314 1.26813 1.00427 1.12597 0.43929 0.20244 0.33677 1.13245 0.85928 0.95327 0.90285 1.26063 1.00043 1.13772 0.43551 0.19778 0.34579 1.17445 0.81393 0.74744 0.57320 0.82083 0.85336 0.88132 0.04237 0.11987 0.13840 1.17445 0.81393 0.74749 0.57392 0.82371 0.80365 0.92832 0.03844 0.06777 0.19479 1.17447 0.81399 0.74867 0.54883 0.72920 0.88372 0.93429 0.03720 0.05934 0.17466 1.17447 0.81399 0.74864 0.54848 0.73823 0.89503 0.91382 0.04114 0.08768 0.14192 1.17459 0.81386 0.76667 0.54155 0.77693 0.79682 0.90686 0.00317 0.09472 0.14715 1.17458 0.81387 0.76661 0.54190 0.79218 0.86442 0.82418 0.00405 0.13840 0.10164 1.17442 0.81408 0.74915 0.62859 0.90584 0.88970 0.79426 0.15637 0.11760 0.11106 1.17442 0.81408 0.74918 0.62829 0.88953 0.83557 0.86451 0.14703 0.09700 0.14109 1.17473 0.81383 0.77612 0.41480 0.78449 0.69532 0.92533 -0.01595 0.04351 0.05791 1.17473 0.81383 0.77607 0.41484 0.78090 0.68522 0.93915 -0.01396 0.03674 0.06203 1.17420 0.81426 0.72802 0.69231 0.90930 0.93603 0.88526 0.18506 0.21155 0.16017 1.17423 0.81431 0.72901 0.67712 0.92043 0.92179 0.87975 0.20345 0.19921 0.15500 1.17420 0.81426 0.72799 0.69252 0.91436 0.92673 0.88960 0.19173 0.19812 0.16713 1.17423 0.81431 0.72900 0.67717 0.91774 0.93237 0.87192 0.19846 0.21601 0.14329 0.51480 0.23100 0.51482 0.23072 0.51659 0.24430 0.51664 0.24403 0.51121 0.20412 0.51123 0.20447 0.51298 0.27890 0.51076 0.23806 0.51303 0.27862 0.51073 0.23826 0.50631 0.24119 0.50748 0.27540 0.50723 0.27444 0.50767 0.26412 0.50766 0.26540 0.51180 0.26233 0.50744 0.27526 0.50723 0.27447 0.50633 0.24123 0.51185 0.26211 0.50768 0.26405 0.50765 0.26526 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 O 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 -0.305206 -0.279332 -0.278829 -0.275808 -0.276560 -0.225111 -0.225716 -0.165169 -0.166460 -0.104384 -0.103404 -0.022327 -0.021832 -0.341075 -0.340711 0.329925 0.330461 -0.696163 -0.674321 -0.696622 -0.674489 0.254210 0.254461 0.239104 0.239331 0.284672 0.284303 0.208123 0.251175 0.208346 0.251007 0.252508 0.217119 0.218333 0.228201 0.226939 0.225864 0.217298 0.218301 0.252444 0.226043 0.228264 0.227085 0.00000 -6.16438090e-02 2.68803534e-01 -1.66049049e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1567 0.6832 -4.2205 4.2784 -112.0402 -123.7819 -125.5482 4.9750 0.2155 0.5816 8.4165 -3.3251 -5.0914 4.9750 0.2155 0.5816 -11.8535 37.1064 -49.4588 -5.2172 14.6835 -32.5585 -1.2053 12.8599 -15.6051 3.2411 -9605.4945 -931.6073 -719.2603 185.4634 177.5092 -203.1327 -3.9246 141.0697 -12.8991 -1924.1278 -1810.7161 -281.1272 -25.9220 41.1833 -52.0189 0 -1071.9007503 5.927E-9 1.203E-5 6.257495,-2.4721548,-3.7853401,3.6987867,0.1601862,0.4323883 C01 [X(C14H22O7)] -0.0616438 0.2688035 -1.6604905 @ 0.000001437 -0.000001433 0.000008347 0.000030716 -0.000018364 0.000025507 -0.000008961 0.000001887 0.000000673 0.000005987 -0.000042846 0.000003811 0.000016589 0.000015503 -0.000015302 0.000004051 -0.000012027 -0.000010889 0.000004377 -0.000001005 0.000008024 -0.000042286 0.000007860 -0.000000626 -0.000002034 0.000016203 0.000002219 0.000008298 -0.000026208 0.000004611 -0.000027070 -0.000027732 0.000001696 0.000018662 0.000024237 -0.000014687 -0.000001678 0.000005764 -0.000012615 -0.000009208 0.000029407 0.000013903 0.000015036 -0.000000945 -0.000007228 -0.000024872 0.000065907 -0.000003352 -0.000002069 -0.000021921 -0.000002831 -0.000001277 0.000001182 -0.000007906 -0.000002112 -0.000009679 -0.000001016 -0.000000298 0.000000474 0.000003996 -0.000001303 0.000000948 0.000002769 0.000009814 -0.000004210 -0.000006786 -0.000002853 -0.000004673 0.000003076 -0.000000984 0.000007863 0.000001644 0.000004253 -0.000001051 -0.000003871 -0.000001417 -0.000000347 0.000001542 -0.000000194 0.000006214 0.000002319 0.000004621 -0.000008814 0.000006494 0.000005240 -0.000001735 0.000003346 -0.000000747 0.000001440 -0.000001116 -0.000003742 -0.000001824 -0.000003684 -0.000001785 0.000004232 0.000001929 -0.000000411 0.000003155 0.000002613 -0.000001107 0.000002875 -0.000000135 0.000000768 -0.000000424 -0.000001385 0.000000099 -0.000001796 0.000000522 0.000002917 0.000000476 -0.000000857 -0.000000068 0.000000707 -0.000003046 0.000000925 0.000000581 0.000001009 -0.000000815 0.000003344 -0.000000940 0.000003631 -0.000005068 0.000000922 -0.000000005 -0.000004631 -0.000000821 -0.000000123 -0.000003525 -0.000001880 280.14559999999983 AuxInfo=1/0/N:18,19,20,21,14,15,10,11,8,9,12,13,16,17,6,7,1,4,5,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/rA:43OOOOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s4s8;s5s9;s1s6s8;s1s7s9;s6s10;s7s11;s2s4;s3s5;s16;s16;s17;s17;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000149349 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H22O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 280.14559999999983 0 1 AuxInfo=1/0/N:18,19,20,21,14,15,10,11,8,9,12,13,16,17,6,7,1,4,5,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/rA:43OOOOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s4s8;s5s9;s1s6s8;s1s7s9;s6s10;s7s11;s2s4;s3s5;s16;s16;s17;s17;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16023.inp" -scrdir="/scratch/" chk=000149349-Freq.chk nprocshared=4 mem=7GB #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 000149349 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 16 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 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000294 0.000090 0.064226 0.020955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.343360e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1847.3118185723 254 592 254 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 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 0 280.14559999999983 AuxInfo=1/0/N:18,19,20,21,14,15,10,11,8,9,12,13,16,17,6,7,1,4,5,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/rA:43OOOOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s4s8;s5s9;s1s6s8;s1s7s9;s6s10;s7s11;s2s4;s3s5;s16;s16;s17;s17;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.631572 0.000000 3.631966 7.213772 0.000000 4.484050 2.346081 7.800795 0.000000 4.485939 7.791415 2.345152 8.961617 0.000000 2.419721 3.167861 5.053620 3.156867 6.390597 0.000000 2.420202 5.042644 3.162103 6.377687 3.169041 3.754874 0.000000 2.400744 1.470551 6.007162 2.416144 6.785257 2.399982 4.313482 0.000000 2.399576 6.002568 1.470667 6.787980 2.416842 4.318566 2.399496 4.785439 0.000000 3.226137 2.422642 6.482358 1.476017 7.692723 2.405782 5.373577 1.569917 5.443649 0.000000 3.222304 6.464522 2.421879 7.684778 1.476172 5.374389 2.407580 5.433737 1.570206 6.409203 0.000000 1.474509 2.458806 4.828229 3.388584 5.696873 1.454096 2.992190 1.539307 3.756890 2.459877 4.496329 0.000000 1.474495 4.826131 2.457369 5.694139 3.396394 2.996463 1.453861 3.757659 1.538632 4.502926 2.459807 2.456936 0.000000 3.009428 3.419047 5.657505 2.468485 7.205206 1.486414 4.929508 2.463847 4.901123 1.538682 6.109516 2.352126 3.896200 0.000000 3.013753 5.643049 3.412112 7.196236 2.469783 4.930872 1.486294 4.896642 2.465299 6.111383 1.539195 3.893430 2.353836 5.923299 0.000000 4.745668 1.487239 8.300280 1.482676 9.102968 3.811782 6.391836 2.385190 7.143577 2.387098 7.767123 3.562993 5.999163 3.582011 7.058388 0.000000 4.744984 8.295442 1.486828 9.107779 1.483095 6.404811 3.817753 7.143257 2.383273 7.778993 2.387416 6.001553 3.566809 7.069675 3.580391 9.481683 0.000000 5.824982 2.438954 9.269279 2.436864 10.049252 4.493243 7.113151 3.633586 8.200304 3.641006 8.791041 4.461866 6.901974 4.496001 7.911514 1.523210 10.459108 0.000000 5.523007 2.481720 9.120693 2.483385 9.791761 5.069553 7.339091 3.158306 7.853903 3.153945 8.372897 4.611862 6.911441 4.615754 7.761270 1.538336 10.227024 2.576827 0.000000 5.834118 9.278069 2.438939 10.066826 2.437746 7.142036 4.507134 8.212235 3.636055 8.816066 3.642119 6.917188 4.474926 7.939081 4.495296 10.471218 1.523116 11.311758 11.353227 0.000000 5.510301 9.103018 2.482721 9.785279 2.483133 7.338631 5.070908 7.840162 3.149976 8.370821 3.153261 6.901739 4.606760 7.756938 4.614958 10.215893 1.538485 11.332214 10.793464 2.576286 0.000000 2.430997 2.131830 5.964099 3.223685 6.518276 3.296358 4.421625 1.102968 4.610208 2.258023 5.083139 2.198150 3.875708 3.255183 4.668888 3.038693 6.966151 4.407799 3.324611 8.172443 7.507427 0.000000 2.431722 5.964841 2.132778 6.528023 3.218847 4.426522 3.297827 4.614530 1.102981 5.097044 2.258152 3.877657 2.198187 4.672695 3.261528 6.974192 3.029998 8.170177 7.529504 4.403261 3.304748 4.304554 0.000000 3.661269 3.196943 6.742522 2.128210 7.978036 3.329263 5.999053 2.249710 5.678516 1.104952 6.661052 3.274918 5.002447 2.218504 6.564210 3.003783 8.003970 4.385223 3.266801 9.148728 8.399249 2.460057 5.125868 0.000000 3.648409 6.710177 3.201502 7.959785 2.127929 5.989826 3.326610 5.655578 2.249533 6.649173 1.104858 4.985281 3.269669 6.551088 2.218239 7.980367 3.007463 9.113465 8.389779 4.387877 3.270972 5.098159 2.459337 6.748016 0.000000 2.131139 2.582076 5.109595 4.003402 5.659049 2.069529 2.628206 2.239964 4.093020 3.368762 4.549997 1.101215 2.662936 3.280265 3.606096 3.873444 6.146963 4.488219 5.007445 6.930371 7.210166 2.849295 4.459446 4.261298 5.135103 0.000000 2.131274 5.114859 2.581610 5.659258 4.015236 2.637153 2.069069 4.098287 2.239310 4.560418 3.370250 2.666722 1.101264 3.614309 3.280820 6.148465 3.881181 6.919246 7.221467 4.508344 5.005151 4.460877 2.847290 5.155001 4.258308 2.884398 0.000000 2.909518 4.252640 5.044371 3.381150 6.773433 2.133643 4.939539 3.040815 4.384885 2.194947 5.734671 2.812791 3.681342 1.106611 5.830002 4.499897 6.472108 5.541745 5.340699 7.395357 7.007750 3.546023 3.999739 2.416529 6.127974 3.835802 3.411229 0.000000 4.052088 4.001822 6.440578 2.541742 8.115553 2.093820 5.776169 3.345227 5.837302 2.205155 7.097678 3.259986 4.791210 1.099807 6.881999 3.848444 7.892607 4.484702 4.965981 8.643155 8.611703 4.227089 5.646542 2.841346 7.595599 4.031939 4.326480 1.816142 0.000000 2.923956 5.029181 4.254743 6.769049 3.379475 4.944566 2.133524 4.384757 3.051367 5.741591 2.196679 3.683252 2.821623 5.835052 1.106646 6.463268 4.500802 7.369361 7.015814 5.542026 5.341948 4.002934 3.565248 6.146511 2.414704 3.404820 3.842746 5.832886 6.842066 0.000000 4.056854 6.430065 3.984282 8.106862 2.537822 5.777511 2.093402 5.836055 3.341217 7.100469 2.204358 4.790507 3.258644 6.882075 1.099885 7.883196 3.838686 8.615833 8.618819 4.471853 4.962234 5.647359 4.228713 7.609304 2.845318 4.321559 4.028003 6.836700 7.793955 1.815680 0.000000 5.608288 2.649805 8.851744 2.635548 9.712792 3.966224 6.674207 3.706887 7.902342 3.712995 8.550624 4.158120 6.506320 4.196284 7.633118 2.155492 10.068541 1.101302 3.512828 10.800095 11.043640 4.649013 7.983298 4.635647 8.999961 4.072144 6.384628 5.293923 4.076660 7.225322 8.288218 0.000000 6.692213 3.405609 10.108587 2.722830 11.014447 5.219555 8.114081 4.453254 9.070113 4.134061 9.747787 5.357969 7.801863 4.985170 8.937369 2.166667 11.350755 1.103030 2.833566 12.209528 12.177443 5.200547 8.967827 4.733119 10.050903 5.491223 7.758522 6.010927 4.787057 8.401953 9.673422 1.796480 0.000000 6.269134 2.708330 9.751297 3.401490 10.294783 5.205455 7.342218 4.114442 8.619839 4.452168 9.030016 4.937890 7.322698 5.382027 8.023462 2.166184 10.846374 1.102996 2.842360 11.702437 11.749798 4.743721 8.648097 5.166058 9.314609 4.776859 7.443985 6.405517 5.481820 7.395944 8.640489 1.796033 1.794543 0.000000 5.991007 2.756251 9.616585 3.437809 10.047496 5.733418 7.579618 3.696504 8.291439 4.056032 8.622109 5.087745 7.342765 5.491617 7.882641 2.179151 10.627092 2.838858 1.103460 11.755326 11.225522 3.732907 8.036283 4.230392 8.596249 5.292614 7.744609 6.233347 5.898562 7.044324 8.655694 3.835759 3.195974 2.659097 0.000000 6.417049 3.437706 9.960387 2.758547 10.767562 5.729808 8.314337 4.058712 8.741768 3.690475 9.356088 5.481895 7.804037 5.086661 8.797456 2.178565 11.123628 2.842016 1.103516 12.241632 11.654872 4.288877 8.362835 3.676915 9.375216 5.932221 8.029556 5.809639 5.242848 8.082445 9.673701 3.832780 2.652867 3.215866 1.796593 0.000000 5.084782 2.727837 8.603605 2.732993 9.270259 5.018715 7.083722 2.903087 7.301271 2.895614 7.823587 4.440801 6.537646 4.433819 7.376968 2.190432 9.672493 3.525539 1.104617 10.885912 10.109242 2.762316 6.858876 2.696949 7.736167 4.998523 6.940499 4.959278 4.950064 6.613118 8.299230 4.334134 3.839432 3.843040 1.790797 1.791558 0.000000 6.698127 10.111548 3.405130 11.027286 2.721096 8.140836 5.234187 9.076795 4.453267 9.767681 4.132723 7.813958 5.369482 8.961217 4.983354 11.357430 2.166215 12.204619 12.192276 1.103060 2.833922 8.963925 5.192247 10.080172 4.732520 7.767709 5.510725 8.423212 9.698146 6.006778 4.775325 11.714578 13.132368 12.537008 12.536443 13.113612 11.704590 0.000000 6.279622 9.766195 2.711255 10.319284 3.402441 7.374948 5.218422 8.636337 4.117725 9.060884 4.454045 7.340976 4.951336 8.056537 5.381916 10.865098 2.166093 11.710042 11.776736 1.103028 2.839756 8.654066 4.739635 9.356014 5.169886 7.457659 4.797564 7.428886 8.672925 6.408486 5.468863 11.167058 12.550104 12.186944 12.264202 12.605670 11.298907 1.794467 0.000000 5.626592 8.870975 2.648435 9.738166 2.639428 6.712918 3.985847 7.924392 3.714143 8.584776 3.716899 6.531251 4.178570 7.670776 4.197759 10.089140 2.156102 10.807394 11.072819 1.101264 3.512962 7.996194 4.651386 9.043570 4.640123 6.405003 4.100428 7.261302 8.326371 5.296501 4.062682 10.225751 11.725772 11.166725 11.443355 11.971073 10.704759 1.796298 1.796069 0.000000 5.064989 8.576573 2.730154 9.255274 2.732001 7.072992 5.015421 7.278628 2.892408 7.811833 2.894302 6.519385 4.430023 7.361358 4.432906 9.653262 2.190898 10.857586 10.102167 3.525374 1.104606 6.828729 2.739077 7.736229 2.701380 6.921523 4.989507 6.592508 8.280449 4.961305 4.949132 10.667984 11.682799 11.265376 10.526431 10.955429 9.350932 3.838985 3.841770 4.335004 0.000000 5.977122 9.601670 2.757672 10.043584 3.437916 7.578621 5.732355 8.279057 3.687621 8.621836 4.055166 7.332869 5.080815 7.878999 5.489473 10.618652 2.179529 11.737598 11.227855 2.839196 1.103469 8.015398 3.712228 8.608067 4.234853 7.732833 5.287726 7.038325 8.648198 6.235163 5.891944 11.417220 12.525259 12.240782 11.747913 12.025630 10.535401 3.198629 2.657120 3.835473 1.790840 0.000000 6.405630 9.941010 3.438199 10.759623 2.758461 8.316102 5.735720 8.726887 4.051506 9.352466 3.690321 7.795649 5.479688 8.793425 5.088143 11.110623 2.178511 12.219140 11.651966 2.840426 1.103513 8.338599 4.269252 9.381665 3.680199 8.020624 5.933815 8.073738 9.667785 5.809916 5.243330 11.941398 13.097011 12.576794 12.020195 12.546383 10.959061 2.652028 3.210913 3.832673 1.791129 1.796605 0.000000 C14H22O7 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 0 280.14559999999983 AuxInfo=1/0/N:18,19,20,21,14,15,10,11,8,9,12,13,16,17,6,7,1,4,5,2,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)/rA:43OOOOOOOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s3;s4s8;s5s9;s1s6s8;s1s7s9;s6s10;s7s11;s2s4;s3s5;s16;s16;s17;s17;s8;s9;s10;s11;s12;s13;s14;s14;s15;s15;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9500309 0.1211565 0.1175419 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 73660 LenC2= 12106 LenP2D= 37845. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.03D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 243 243 243 243 243 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1071.54559350699 -1071.63231014186 -0.086716634867 -1071.87382037485 -0.241510232993 -1071.89272662787 -0.018906253021 -1071.89958265478 -0.006856026906 -1071.90042851704 -0.000845862262 -1071.90045316921 -0.000024652174 -1071.90045645115 -0.000003281934 -1071.90073455940 -0.000278108252 -1071.90073498992 -0.000000430519 -1071.90073496167 0.000000028252 -1071.90073508428 -0.000000122612 -1071.90073508714 -0.000000002859 -1071.90073508719 -0.000000000056 -1071.90073508723 -0.000000000030 -1071.90073509 15 1.067059778189e+03 -6.204410543112e+03 2.218138211263e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713566. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.58D+02 2.40D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 3.89D+01 9.14D-01. 129 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 1.63D-01 4.80D-02. 129 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 4.51D-05 4.90D-04. 77 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 3.10D-09 3.67D-06. 4 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 3.78D-13 6.69D-08. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 3.88D-16 1.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 599 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.210 -7.708 150.349 0.016 0.039 137.490 280.534 -0.427 258.077 -0.102 -0.102 233.155 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3702.100S 2017-07-30T18:31:26.000+02:00 -18.77953 -18.77569 -18.77565 -18.77442 -18.77419 -18.77285 -18.77279 -10.00882 -10.00873 -9.99743 -9.99722 -9.96835 -9.96832 -9.96655 -9.96648 -9.94977 -9.94970 -9.89439 -9.89425 -9.88773 -9.88756 -0.99956 -0.99294 -0.97888 -0.95242 -0.91105 -0.90371 -0.90174 -0.74252 -0.74001 -0.68951 -0.67679 -0.67516 -0.65138 -0.63535 -0.63431 -0.56569 -0.55652 -0.54815 -0.53405 -0.52869 -0.52403 -0.47865 -0.47485 -0.46535 -0.44883 -0.44408 -0.43117 -0.42269 -0.41761 -0.40819 -0.40597 -0.40102 -0.39130 -0.38205 -0.38191 -0.37730 -0.36484 -0.35865 -0.35374 -0.34924 -0.34299 -0.33738 -0.33692 -0.33680 -0.32594 -0.32403 -0.32366 -0.29787 -0.29705 -0.29466 -0.28534 -0.28522 -0.27637 -0.24768 -0.23107 -0.22611 -0.22327 -0.22151 -0.21692 -0.21507 0.01208 0.03295 0.05024 0.05312 0.05991 0.06183 0.07943 0.08523 0.08616 0.10325 0.10417 0.10505 0.11034 0.11389 0.11868 0.11950 0.11963 0.12044 0.12076 0.13076 0.13462 0.13479 0.14567 0.15249 0.15948 0.16348 0.16745 0.17087 0.17576 0.17913 0.18402 0.18524 0.19137 0.19358 0.19410 0.19706 0.20149 0.20519 0.20933 0.21014 0.21274 0.21626 0.21972 0.24280 0.24413 0.26316 0.26388 0.26945 0.27190 0.27965 0.29583 0.29759 0.29798 0.30532 0.30731 0.31832 0.32118 0.32834 0.32973 0.33757 0.34507 0.34667 0.36437 0.37273 0.37561 0.37951 0.38518 0.38540 0.38987 0.39695 0.40207 0.41191 0.41484 0.42072 0.43381 0.44992 0.45177 0.46631 0.47280 0.47702 0.49182 0.49233 0.50292 0.55395 0.55813 0.57740 0.61010 0.61575 0.65261 0.67089 0.73516 0.74200 0.75839 0.77520 0.80916 0.82599 0.82694 0.84674 0.85969 0.86560 0.86849 0.88693 0.90099 0.91050 0.91824 0.91961 0.94066 0.94509 0.96130 0.96812 0.98466 0.98556 1.00445 1.00768 1.02065 1.03820 1.04296 1.05568 1.06934 1.07320 1.07606 1.08606 1.09164 1.10004 1.10467 1.10738 1.12976 1.13051 1.13429 1.14142 1.14517 1.15713 1.16495 1.18645 1.19970 1.20610 1.24821 1.26283 1.27546 1.28238 1.28734 1.31882 1.38084 1.45012 1.52558 1.65082 1.71288 1.78146 1.79005 1.80314 1.86311 1.86530 22.39837 22.41943 22.45835 22.47727 22.52409 22.55813 22.57533 22.58417 22.61853 22.62313 22.62427 22.64071 22.64134 22.64804 41.49305 41.52075 41.54766 41.55514 41.55771 41.58640 41.58787 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 O 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 -0.305172 -0.279284 -0.278459 -0.275823 -0.276335 -0.225120 -0.225656 -0.164914 -0.166634 -0.104023 -0.103176 -0.022419 -0.021973 -0.341208 -0.340675 0.329606 0.329714 -0.696074 -0.674422 -0.696520 -0.674508 0.254143 0.254471 0.238991 0.239229 0.284632 0.284360 0.208166 0.251167 0.208313 0.250995 0.252514 0.217132 0.218345 0.228232 0.226949 0.225872 0.217306 0.218316 0.252482 0.226067 0.228291 0.227102 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O O O C C C C C C C C C C C C C C -0.305172 -0.279284 -0.278459 -0.275823 -0.276335 -0.225120 -0.225656 0.089229 0.087837 0.134968 0.136053 0.262213 0.262388 0.118125 0.118634 0.329606 0.329714 -0.008084 0.006631 -0.008416 0.006952 0.00000 -2.47392848e-03 1.19850046e-02 1.68345393e+00 2.17209986e+02 -7.70754435e+00 1.50349417e+02 1.62532661e-02 3.94470606e-02 1.37490147e+02 -10.3626 -2.5721 -0.0006 0.0001 0.0006 4.6027 25.9340 28.1777 36.3971 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7644 28.0959 36.3670 55.0337 77.2542 83.0306 108.0423 121.6332 157.1328 171.1817 171.8102 186.7524 220.6707 229.1849 236.8518 264.3747 292.6082 293.6093 295.7280 297.5875 307.3148 363.7537 387.6254 429.8845 437.2936 477.4183 478.2867 539.4559 547.0706 595.0337 598.1457 636.4915 637.6491 720.6099 727.0314 754.3886 759.4603 760.0500 775.2512 796.9692 804.4301 835.4896 839.1222 857.8270 864.7135 890.8281 891.3238 907.1222 912.2254 921.7847 923.2030 947.9860 951.5855 959.2791 972.7647 986.0651 986.7548 998.5830 1004.5726 1026.9755 1037.6186 1053.7227 1056.1091 1071.4621 1084.2721 1141.2820 1141.3848 1181.4153 1182.7525 1195.0045 1196.7121 1202.0786 1203.5087 1234.7831 1255.0041 1261.1246 1263.5375 1269.3843 1270.5216 1293.1411 1297.5446 1297.8634 1303.4747 1313.8452 1332.5385 1340.5660 1343.0180 1377.1142 1377.9516 1392.3098 1392.4933 1448.6879 1449.3118 1453.0918 1453.1192 1453.8138 1453.9883 1470.8406 1471.0435 1473.4469 1473.7988 2992.3440 2992.5812 3001.6218 3001.8616 3008.7406 3008.8630 3025.4274 3026.0194 3051.6221 3052.1705 3089.8473 3091.2541 3091.3134 3092.5586 3100.9625 3101.1360 3111.2603 3111.5515 3117.0198 3118.0655 3123.9522 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