Gaussian 09 GINC-KIMIK2063 CBGUSER 000110671 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.15689999999984 0 1 AuxInfo=1/0/N:16,17,18,19,14,15,20,21,9,12,13,10,11,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:49OOOOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;s7s8;s1;s2;s3s10;s4s11;s10;s11;s14;s15;s16;s17;s5s18;s6s19;s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7653.inp" -scrdir="/scratch/" chk=000110671.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000110671 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 7 10 8 11 7 12 8 13 20 48 21 49 9 22 9 23 24 25 12 14 26 13 15 27 28 29 30 31 16 32 33 17 34 35 18 36 37 19 38 39 20 40 41 21 42 43 44 45 46 47 1.4338 1.4294 1.4339 1.4293 1.4345 1.4285 1.4344 1.4285 1.4209 0.9724 1.4209 0.9724 1.5166 1.0955 1.5165 1.0955 1.0975 1.0975 1.5096 1.5136 1.0975 1.5095 1.5136 1.0975 1.0958 1.0931 1.0958 1.0932 1.5309 1.0964 1.0975 1.5285 1.0963 1.0975 1.527 1.0967 1.0969 1.5271 1.0968 1.0968 1.5221 1.0973 1.0972 1.522 1.0972 1.0972 1.0945 1.0943 1.0946 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 7 8 7 8 20 21 1 1 1 3 3 9 2 2 2 4 4 9 7 7 7 8 8 24 1 1 1 12 12 14 2 2 2 13 13 15 3 3 3 10 10 28 4 4 4 11 11 30 10 10 10 16 16 32 11 11 11 17 17 34 14 14 14 18 18 36 15 15 15 19 19 38 16 16 16 20 20 40 17 17 17 21 21 42 5 5 5 18 18 44 6 6 6 19 19 46 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 21 21 21 21 21 21 10 11 12 13 48 49 3 9 22 9 22 22 4 9 23 9 23 23 8 24 25 24 25 25 12 14 26 14 26 26 13 15 27 15 27 27 10 28 29 28 29 29 11 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 20 40 41 40 41 41 21 42 43 42 43 43 18 44 45 44 45 45 19 46 47 46 47 47 104.1109 104.1062 104.6704 104.6827 107.5908 107.59 109.9606 109.3349 108.6444 109.9359 107.5076 111.4278 109.9532 109.3432 108.6339 109.9394 107.5105 111.4306 111.7612 109.2691 110.4194 110.4188 109.2788 105.5093 102.7391 110.6456 107.5774 113.9795 110.4172 111.0179 102.7493 110.6444 107.5791 113.9761 110.3989 111.0288 103.2586 107.8629 110.4816 112.4356 113.3362 109.2101 103.2503 107.863 110.4812 112.4355 113.3396 109.2145 111.7324 109.8066 109.6542 109.674 108.3859 107.4825 111.4908 109.8212 109.6729 109.7734 108.4859 107.502 111.5801 109.8545 109.5554 109.107 109.5663 107.0693 111.3371 109.9601 109.6566 109.1131 109.578 107.0984 111.6782 110.0619 110.2755 109.3572 109.4506 105.8458 111.6749 110.0859 110.2909 109.3391 109.4395 105.8384 108.8569 108.5989 108.1689 111.6127 111.0274 108.4861 108.8606 108.5974 108.1638 111.6163 111.0258 108.4866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 10 10 10 7 7 7 11 11 11 8 8 8 12 12 12 7 7 7 13 13 13 8 8 8 48 48 48 49 49 49 1 1 1 3 3 3 22 22 22 2 2 2 4 4 4 23 23 23 1 1 1 14 14 14 26 26 26 1 1 1 12 12 12 26 26 26 2 2 2 15 15 15 27 27 27 2 2 2 13 13 13 27 27 27 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 15 15 15 38 38 38 39 39 39 16 16 16 40 40 40 41 41 41 17 17 17 42 42 42 43 43 43 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 7 7 7 10 10 10 8 8 8 11 11 11 7 7 7 12 12 12 8 8 8 13 13 13 20 20 20 21 21 21 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 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 21 21 21 21 21 21 21 21 21 3 9 22 12 14 26 4 9 23 13 15 27 1 9 22 10 28 29 2 9 23 11 30 31 18 44 45 19 46 47 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 3 28 29 3 28 29 3 28 29 16 32 33 16 32 33 16 32 33 4 30 31 4 30 31 4 30 31 17 34 35 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 19 38 39 19 38 39 19 38 39 20 40 41 20 40 41 20 40 41 21 42 43 21 42 43 21 42 43 5 44 45 5 44 45 5 44 45 6 46 47 6 46 47 6 46 47 16.0319 136.821 -101.3763 -33.2377 -155.2731 83.3003 16.0283 136.8224 -101.373 -33.2368 -155.2736 83.2861 9.192 -111.2348 127.3051 -29.2599 89.9423 -150.7564 9.1934 -111.241 127.2915 -29.2582 89.9398 -150.7538 -61.2952 60.4134 177.9646 -61.2994 60.4151 177.9632 59.7466 -177.7402 -62.1201 -179.4492 -56.936 58.6841 -60.3636 62.1496 177.7698 59.7352 -62.1187 -177.7441 -179.4624 58.6838 -56.9417 -60.369 177.7771 62.1517 39.488 -76.5034 159.0372 159.2363 43.2448 -81.2146 -75.0013 169.0072 44.5478 -63.2324 174.8449 56.9607 -178.4147 59.6626 -58.2215 56.1403 -65.7824 176.3334 39.4856 -76.5012 159.0308 159.2372 43.2504 -81.2176 -75.0034 169.0098 44.5418 -63.2255 174.8779 56.95 -178.4177 59.6857 -58.2422 56.1557 -65.7409 176.3312 178.5456 57.4092 -59.9421 -59.4554 179.4082 62.0568 57.6121 -63.5243 179.1243 178.6128 57.5576 -59.9514 -59.4629 179.4819 61.9729 57.741 -63.3143 179.1767 -178.2759 -56.6149 59.7958 -56.7055 64.9554 -178.6339 60.2182 -178.1208 -61.7101 -178.28 -56.6276 59.7974 -56.7305 64.9219 -178.6532 60.2384 -178.1092 -61.6842 179.3686 59.5123 -61.6646 57.3015 -62.5548 176.2683 -58.2291 -178.0855 60.7376 179.3675 59.5083 -61.6707 57.2847 -62.5746 176.2465 -58.2208 -178.08 60.7411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83146 LenC2= 13179 LenP2D= 39910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.67D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00300 0.00320 0.00372 0.00407 0.00417 0.00458 0.00474 0.00529 0.00547 0.00586 0.00799 0.00901 0.01035 0.01415 0.01697 0.03540 0.03548 0.03573 0.03603 0.03626 0.03649 0.03827 0.03844 0.04243 0.04524 0.04818 0.04823 0.04850 0.04884 0.04898 0.04905 0.04915 0.04955 0.04976 0.05011 0.05107 0.05278 0.05412 0.05651 0.05782 0.05953 0.05979 0.06084 0.06524 0.06955 0.08197 0.08319 0.08323 0.08333 0.08346 0.08353 0.08456 0.08529 0.08653 0.09843 0.10042 0.11042 0.11116 0.11271 0.11441 0.11796 0.11950 0.12058 0.12182 0.12212 0.12237 0.12271 0.12291 0.12360 0.14003 0.14143 0.14958 0.15423 0.15557 0.16000 0.16465 0.17325 0.19866 0.21127 0.21180 0.21756 0.21826 0.21904 0.21908 0.21942 0.22054 0.22350 0.22902 0.23423 0.24333 0.27337 0.29414 0.29578 0.29695 0.29805 0.29936 0.30168 0.30212 0.30704 0.30994 0.31294 0.31947 0.32155 0.33599 0.33952 0.33959 0.33960 0.33963 0.33983 0.33987 0.33999 0.34003 0.34016 0.34033 0.34045 0.34062 0.34087 0.34116 0.34147 0.34182 0.34220 0.34276 0.34290 0.34325 0.34448 0.34469 0.34476 0.34792 0.35025 0.36052 0.36919 0.37000 0.37953 0.39631 0.40798 0.41084 0.42323 0.44363 0.52892 0.53328 RFO step: Lambda=-1.50753291D-08. 1 2 3 0.00199151 0.00000116 0.00000000 0.00000114 0.00000100 0.00000100 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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2.08539 2.10179 2.08539 1.82519 1.82517 1.84721 1.84732 1.89687 1.89687 1.83530 1.92555 1.91254 1.91484 1.91020 1.96118 1.83535 1.92549 1.91257 1.91482 1.91018 1.96120 1.94999 1.90882 1.89889 1.89883 1.90885 1.89781 1.80774 1.89675 1.89120 2.00479 1.92693 1.92952 1.80768 1.89673 1.89125 2.00481 1.92692 1.92955 1.84814 1.86768 1.91863 1.96056 1.94884 1.91687 1.84812 1.86775 1.91860 1.96049 1.94887 1.91689 1.97441 1.89375 1.88827 1.91307 1.92144 1.86974 1.97441 1.89380 1.88822 1.91306 1.92146 1.86972 1.96602 1.89653 1.90881 1.92263 1.90795 1.85878 1.96602 1.89657 1.90879 1.92260 1.90796 1.85877 1.96086 1.90700 1.92472 1.90854 1.89648 1.86365 1.96086 1.90699 1.92471 1.90855 1.89649 1.86364 1.96936 1.93438 1.81708 1.92092 1.93025 1.88803 1.96936 1.93438 1.81708 1.92093 1.93025 1.88802 0.69711 2.76058 -1.35442 -0.53801 -2.67717 1.50858 0.69706 2.76051 -1.35449 -0.53864 -2.67778 1.50792 -0.56732 -2.63800 1.48579 0.22122 2.31588 -1.88643 -0.56659 -2.63722 1.48658 0.22012 2.31473 -1.88754 -1.04762 1.11568 -3.14134 -1.04766 1.11566 -3.14138 1.15782 -3.02207 -0.95139 -3.11133 -1.00803 1.06265 -0.98210 1.12120 -3.09130 1.15762 -0.95150 -3.02216 -3.11151 1.06255 -1.00811 -0.98230 -3.09143 1.12110 0.19352 -1.83932 2.28145 2.25927 0.22644 -1.93598 -1.82790 2.42245 0.26003 -1.09303 3.06339 1.04048 -3.10805 1.04837 -0.97454 0.98046 -1.14630 3.11398 0.19456 -1.83831 2.28246 2.26026 0.22740 -1.93502 -1.82687 2.42345 0.26103 -1.09379 3.06261 1.03972 -3.10873 1.04767 -0.97522 0.97977 -1.14702 3.11328 3.13332 0.99798 -1.02451 -1.03398 3.11387 1.09139 1.01844 -1.11690 -3.13938 3.13294 0.99759 -1.02490 -1.03430 3.11354 1.09105 1.01811 -1.11724 -3.13973 -3.13461 -1.01321 1.03010 -1.01403 1.10737 -3.13250 1.02273 -3.13906 -1.09574 -3.13509 -1.01368 1.02962 -1.01447 1.10694 -3.13295 1.02228 -3.13950 -1.09620 -3.11200 1.00049 -1.08467 1.05067 -1.12003 3.07800 -0.97745 3.13504 1.04988 -3.11213 1.00035 -1.08480 1.05054 -1.12017 3.07787 -0.97758 3.13489 1.04974 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.007575 0.001991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.837077e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 21 21 7 10 8 11 7 12 8 13 20 48 21 49 9 22 9 23 24 25 12 14 26 13 15 27 28 29 30 31 16 32 33 17 34 35 18 36 37 19 38 39 20 40 41 21 42 43 44 45 46 47 1.4664 1.489 1.4663 1.489 1.4749 1.4837 1.475 1.4837 1.4727 0.9907 1.4727 0.9907 1.5214 1.1128 1.5214 1.1128 1.1031 1.1031 1.5635 1.5304 1.1115 1.5635 1.5304 1.1115 1.1041 1.1063 1.1041 1.1063 1.5442 1.1096 1.1079 1.5442 1.1096 1.1079 1.5454 1.1071 1.1102 1.5454 1.1072 1.1102 1.5394 1.1113 1.1079 1.5394 1.1113 1.1079 1.1122 1.1035 1.1122 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 7 8 7 8 20 21 1 1 1 3 3 9 2 2 2 4 4 9 7 7 7 8 8 24 1 1 1 12 12 14 2 2 2 13 13 15 3 3 3 10 10 28 4 4 4 11 11 30 10 10 10 16 16 32 11 11 11 17 17 34 14 14 14 18 18 36 15 15 15 19 19 38 16 16 16 20 20 40 17 17 17 21 21 42 5 5 5 18 18 44 6 6 6 19 19 46 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 21 21 21 21 21 21 10 11 12 13 48 49 3 9 22 9 22 22 4 9 23 9 23 23 8 24 25 24 25 25 12 14 26 14 26 26 13 15 27 15 27 27 10 28 29 28 29 29 11 30 31 30 31 31 16 32 33 32 33 33 17 34 35 34 35 35 18 36 37 36 37 37 19 38 39 38 39 39 20 40 41 40 41 41 21 42 43 42 43 43 18 44 45 44 45 45 19 46 47 46 47 47 104.5686 104.5674 105.8431 105.8491 108.6856 108.686 105.1579 110.3273 109.5842 109.7095 109.4434 112.3654 105.1607 110.3242 109.5858 109.7085 109.4419 112.3667 111.724 109.3649 108.801 108.7975 109.3669 108.7381 103.5698 108.6786 108.3573 114.8664 110.4039 110.5578 103.5661 108.6776 108.36 114.8671 110.403 110.5598 105.8886 107.0178 109.9275 112.3321 111.6595 109.8258 105.8874 107.0216 109.9258 112.3278 111.6614 109.8274 113.1272 108.5077 108.1879 109.6081 110.0896 107.127 113.1274 108.5106 108.185 109.6076 110.0908 107.1261 112.6462 108.6632 109.3635 110.1598 109.3181 106.4995 112.6459 108.6659 109.3625 110.1585 109.3183 106.4993 112.3493 109.2659 110.2777 109.3498 108.6584 106.7801 112.3491 109.2653 110.2776 109.3507 108.6589 106.7796 112.8371 110.8316 104.1136 110.0581 110.5946 108.1754 112.8372 110.8317 104.1135 110.0588 110.5943 108.175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 10 10 10 7 7 7 11 11 11 8 8 8 12 12 12 7 7 7 13 13 13 8 8 8 48 48 48 49 49 49 1 1 1 3 3 3 22 22 22 2 2 2 4 4 4 23 23 23 1 1 1 14 14 14 26 26 26 1 1 1 12 12 12 26 26 26 2 2 2 15 15 15 27 27 27 2 2 2 13 13 13 27 27 27 10 10 10 32 32 32 33 33 33 11 11 11 34 34 34 35 35 35 14 14 14 36 36 36 37 37 37 15 15 15 38 38 38 39 39 39 16 16 16 40 40 40 41 41 41 17 17 17 42 42 42 43 43 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 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 7 7 7 10 10 10 8 8 8 11 11 11 7 7 7 12 12 12 8 8 8 13 13 13 20 20 20 21 21 21 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 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 21 21 21 21 21 21 21 21 3 9 22 12 14 26 4 9 23 13 15 27 1 9 22 10 28 29 2 9 23 11 30 31 18 44 45 19 46 47 8 24 25 8 24 25 8 24 25 7 24 25 7 24 25 7 24 25 3 28 29 3 28 29 3 28 29 16 32 33 16 32 33 16 32 33 4 30 31 4 30 31 4 30 31 17 34 35 17 34 35 17 34 35 18 36 37 18 36 37 18 36 37 19 38 39 19 38 39 19 38 39 20 40 41 20 40 41 20 40 41 21 42 43 21 42 43 21 42 43 5 44 45 5 44 45 5 44 45 6 46 47 6 46 47 6 46 39.9525 158.1797 -77.5916 -30.8951 -153.4581 86.3611 39.9507 158.1769 -77.5939 -30.9304 -153.4918 86.324 -32.4511 -151.0941 85.1885 12.5795 132.598 -108.1767 -32.4112 -151.0516 85.231 12.5192 132.534 -108.2375 -59.9911 63.9549 -179.9539 -59.9941 63.9527 -179.9566 66.36 -173.1295 -54.4862 -178.2417 -57.7312 60.9121 -56.2528 64.2578 -177.099 66.351 -54.4904 -173.1328 -178.2495 60.9091 -57.7333 -56.2623 -177.1037 64.2539 11.1876 -105.293 130.8133 129.5461 13.0655 -110.8282 -104.6268 138.8927 14.9989 -62.6613 175.483 59.579 -178.1076 60.0367 -55.8673 56.145 -65.7107 178.3853 11.2457 -105.2365 130.8695 129.6009 13.1188 -110.7752 -104.5694 138.9484 15.0544 -62.704 175.4388 59.5359 -178.1454 59.9973 -55.9056 56.1061 -65.7511 178.346 179.5356 57.1867 -58.6908 -59.2279 178.4231 62.5456 58.3637 -63.9853 -179.8628 179.5189 57.1699 -58.7082 -59.2412 178.4098 62.5317 58.3497 -63.9993 -179.8774 -179.5454 -57.9982 59.0777 -58.0429 63.5043 -179.4197 58.6554 -179.7974 -62.7215 -179.5792 -58.0315 59.0434 -58.0744 63.4734 -179.4517 58.6229 -179.8294 -62.7545 -178.293 57.3361 -62.1321 60.2077 -64.1632 176.3687 -55.9943 179.6348 60.1667 -178.3037 57.3248 -62.143 60.1973 -64.1741 176.358 -56.0048 179.6237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 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3.680106 6.267819 0.000000 2.398771 5.325439 1.483687 6.053284 7.687411 10.537976 2.360428 4.830243 3.659871 1.563458 6.763578 0.000000 5.325919 2.398689 6.053093 1.483708 10.538797 7.687417 4.830211 2.360568 3.659769 6.763976 1.563454 7.169955 0.000000 2.453366 6.147189 3.649137 6.627716 5.080390 11.712639 3.648393 5.412386 4.748805 1.530403 7.330885 2.607456 7.677916 0.000000 6.147060 2.453331 6.627439 3.649539 11.713129 5.080381 5.412151 3.648470 4.748887 7.330570 1.530400 7.677168 2.607461 8.530996 0.000000 2.999743 6.330301 4.842185 6.821927 3.878937 11.779334 4.423476 5.634313 5.374537 2.565745 7.295173 3.982944 7.690246 1.544181 8.566167 0.000000 6.330222 3.000158 6.822293 4.842697 11.779596 3.878938 5.634550 4.423744 5.375125 7.294934 2.565746 7.689755 3.982959 8.566121 1.544181 8.565171 0.000000 4.406356 7.745575 6.119490 7.986972 2.509702 13.268898 5.834915 6.930135 6.671438 3.941941 8.626344 5.178202 8.889324 2.571083 9.960589 1.545404 10.018592 0.000000 7.745216 4.406504 7.986962 6.120061 13.269096 2.509699 6.930035 5.835085 6.671837 8.625702 3.941939 8.888319 5.178209 9.960177 2.571081 10.018380 1.545406 11.492329 0.000000 5.374053 8.287264 7.351137 8.530566 1.472716 13.564391 6.837850 7.542094 7.566803 5.128373 8.959245 6.510174 9.249877 3.942562 10.303810 2.562701 10.331336 1.539441 11.814979 0.000000 8.287235 5.374615 8.531538 7.351882 13.564389 1.472717 7.542723 6.838312 7.567850 8.959020 5.128371 9.249576 6.510193 10.303642 3.942556 10.331243 2.562696 11.814929 1.539436 12.105628 0.000000 2.117159 2.690798 2.122810 4.157173 8.648642 7.914582 1.112754 2.780327 2.200273 2.725465 4.155322 2.819810 4.889681 4.190616 4.915213 4.835812 4.873554 6.340552 6.106205 7.244480 6.581115 0.000000 2.691079 2.117144 4.157245 2.122820 7.914539 8.648397 2.780417 1.112750 2.200283 4.155613 2.725441 4.889912 2.820324 4.915707 4.190564 4.873464 4.835611 6.106555 6.340323 6.580603 7.244271 3.094218 0.000000 3.399803 2.647037 2.674746 2.691769 9.934593 8.549851 2.155077 2.147775 1.103086 4.442146 3.840147 4.094446 3.787926 5.621511 4.615225 6.375310 5.283615 7.690100 6.405683 8.635495 7.353159 2.559383 3.096286 0.000000 2.647141 3.399753 2.691843 2.674795 8.548529 9.935382 2.147820 2.155099 1.103084 3.840321 4.442096 3.788414 4.094500 4.615096 5.621699 5.282648 6.375864 6.404925 7.690554 7.351476 8.636494 3.096310 2.559400 1.793145 0.000000 2.120213 5.010292 3.070627 6.221568 6.596227 9.768285 2.795035 4.788916 4.239506 1.111540 6.291600 2.211713 7.026111 2.184570 7.227791 2.800001 6.963398 4.247022 8.239774 5.257268 8.399057 2.734138 4.487890 4.939696 4.623725 0.000000 5.010255 2.120231 6.221338 3.070143 9.769003 6.596044 4.788737 2.794664 4.239212 6.291596 1.111544 7.025744 2.211700 7.228138 2.184596 6.963696 2.799740 8.240497 4.246947 8.399397 5.256917 4.487732 2.733711 4.623442 4.939325 6.225110 0.000000 3.059090 6.177508 2.092677 6.585824 7.599187 11.597159 3.168239 5.495430 4.227408 2.230550 7.586178 1.104123 7.822886 2.665889 8.567755 4.187772 8.687394 5.120201 9.899892 6.569341 10.315114 3.820594 5.530196 4.650253 4.080642 3.057972 7.866602 0.000000 3.238165 5.785418 2.131711 6.813183 8.293350 10.334766 3.023059 5.536736 4.409494 2.223776 7.253718 1.106325 7.825587 3.292483 8.002783 4.606679 7.828469 5.808861 8.909609 7.116104 9.109478 3.116302 5.660266 4.685686 4.708174 2.374771 7.526276 1.808764 0.000000 6.177431 3.058511 6.584818 2.092748 11.597763 7.599270 5.494686 3.168010 4.226721 7.585918 2.230495 7.822072 1.104127 8.567904 2.665932 8.687447 4.187830 9.900506 5.120265 10.315169 6.569448 5.529185 3.820860 4.079404 4.649863 7.866342 3.058147 8.453772 8.436270 0.000000 5.786787 3.238442 6.813667 2.131700 10.336789 8.292756 5.537402 3.023658 4.409883 7.255075 2.223791 7.826490 1.106317 8.004647 3.292127 7.830058 4.606263 8.911840 5.808385 9.110881 7.115505 5.660707 3.117532 4.708011 4.686225 7.527519 2.374896 8.438076 8.546058 1.808779 0.000000 3.409353 7.058111 4.161637 7.657246 5.214931 12.302617 4.429546 6.411963 5.648075 2.156734 8.297217 2.842602 8.710706 1.109623 9.426110 2.183067 9.355689 2.812369 10.693057 4.244761 10.925207 4.869661 5.972203 6.428855 5.540614 2.540814 8.206165 2.730949 3.239861 9.577501 9.077022 0.000000 2.670433 6.344516 3.628799 6.441186 5.225336 12.295637 3.774426 5.394201 4.613938 2.151312 7.503815 2.804278 7.627350 1.107930 8.775324 2.187994 8.992605 2.812357 10.408737 4.242995 10.887750 4.554893 4.943148 5.479738 4.229719 3.085190 7.481897 2.514701 3.697614 8.474539 7.929907 1.784057 0.000000 7.058148 3.409316 7.656897 4.161681 12.303618 5.214917 6.411735 4.429511 5.647965 8.297121 2.156767 8.710067 2.842342 9.426401 1.109621 9.356096 2.183059 10.693902 2.812462 10.925822 4.244637 5.971798 4.869684 5.540386 6.428821 8.206081 2.541162 9.577477 9.075281 2.730845 3.239106 10.357723 9.643545 0.000000 6.344037 2.669994 6.440410 3.629631 12.295722 5.225329 5.393510 3.774498 4.613866 7.502998 2.151271 7.626042 2.804534 8.774838 1.107932 8.992195 2.188010 10.408710 2.812262 10.887498 4.243113 4.941986 4.554876 4.229649 5.479958 7.481008 3.085175 8.473872 7.927377 2.514914 3.697557 9.642770 8.945875 1.784046 0.000000 2.618739 5.600810 4.775578 5.937674 4.184760 11.292834 4.078809 4.830585 4.788457 2.780098 6.438347 4.240247 6.753091 2.168977 7.781039 1.107150 7.899175 2.189384 9.397879 2.802290 9.827240 4.533757 3.964181 5.852186 4.686171 3.094126 6.064041 4.541543 4.990465 7.778136 6.814744 3.088951 2.533680 8.506296 8.250772 0.000000 3.386104 6.416122 5.206934 7.250031 4.157743 11.323708 4.709097 5.959908 5.805214 2.804062 7.364366 4.280809 7.969135 2.180303 8.526597 1.110158 8.331383 2.180788 9.733520 2.795192 9.892062 4.871415 5.204457 6.763364 5.906001 2.579656 6.954515 4.674371 4.678969 8.979915 8.131733 2.529753 3.101015 9.325367 9.019732 1.776622 0.000000 5.600431 2.619178 5.938220 4.776340 11.292336 4.184856 4.830850 4.079147 4.789304 6.437744 2.780014 6.752462 4.240418 7.780518 2.169014 7.898586 1.107152 9.397419 2.189371 9.826641 2.802512 3.964239 4.533360 4.687686 5.852976 6.063284 3.093487 7.777904 6.813018 4.541722 4.990286 8.505416 8.250730 3.088970 2.533835 7.332310 7.640284 0.000000 6.416646 3.386974 7.251045 5.207220 11.324627 4.157630 5.960781 4.709527 5.806076 7.364916 2.804187 7.969451 4.280707 8.527316 2.180291 8.332133 1.110159 9.734443 2.180793 9.892849 2.794932 5.205426 4.871379 5.907186 6.764049 6.955090 2.579522 8.980606 8.131097 4.674337 4.678383 9.325738 9.020869 2.529637 3.101019 7.641624 8.020427 1.776621 0.000000 4.532344 7.905941 6.112193 7.834029 2.770187 13.791423 5.918223 6.917645 6.579033 4.224477 8.775714 5.284656 8.846807 2.798241 10.173649 2.180937 10.389226 1.111270 11.887532 2.176798 12.332380 6.591378 6.128784 7.591074 6.134946 4.776219 8.464890 5.047239 6.053337 9.821592 8.844570 3.139936 2.582004 10.888250 10.557053 2.543347 3.096999 9.794486 10.172390 0.000000 5.023659 8.507685 6.466092 8.876080 2.725604 13.817504 6.377856 7.754511 7.360711 4.250799 9.479149 5.329501 9.810716 2.821189 10.757425 2.191449 10.723387 1.107891 12.156335 2.165314 12.384956 6.835280 7.000184 8.322650 7.120070 4.467894 9.125627 5.181439 5.810509 10.802915 9.898116 2.607834 3.156535 11.541557 11.172390 3.108162 2.540483 10.029735 10.460429 1.781352 0.000000 7.904934 4.532097 7.833177 6.113083 13.790947 2.770116 6.916807 5.918272 6.579096 8.774177 4.224549 8.844815 5.285009 10.172383 2.798490 10.388230 2.180929 11.886783 1.111268 12.331732 2.176804 6.127443 6.591052 6.135370 7.591363 8.463175 4.776205 9.820045 8.841168 5.047711 6.053304 10.886491 10.556280 3.140501 2.582174 9.794218 10.170664 2.543113 3.096996 12.221885 12.528439 0.000000 8.507509 5.023664 8.875851 6.466195 13.818460 2.725690 7.754322 6.377815 7.360755 9.478790 4.250696 9.809787 5.329124 10.757402 2.820913 10.723701 2.191449 12.156950 1.107891 12.385693 2.165317 6.999843 6.835098 7.120213 8.322727 9.125307 4.468076 10.802386 9.895995 5.181034 5.809649 11.541128 11.172747 2.607639 3.155942 10.030694 10.460084 3.108154 2.540706 12.529805 12.877254 1.781345 0.000000 5.178926 7.748667 7.318534 7.846725 2.137977 13.145041 6.628901 6.967689 7.170948 5.247793 8.278630 6.681843 8.489754 4.235666 9.663091 2.795602 9.787626 2.186641 11.295106 1.112223 11.679253 7.053921 5.942483 8.266026 6.944748 5.426442 7.669836 6.812762 7.381103 9.565739 8.255871 4.783552 4.442039 10.208532 10.287521 2.576487 3.120934 9.380046 9.318063 2.544815 3.092535 11.838705 11.791296 0.000000 5.657046 8.420630 7.648834 8.937982 2.044335 13.239501 7.085554 7.852035 7.938339 5.302878 9.083458 6.742997 9.547130 4.271336 10.340117 2.838357 10.208439 2.186970 11.644523 1.103545 11.802168 7.331381 6.892742 8.985967 7.866032 5.198045 8.459438 6.928070 7.208851 10.626833 9.433338 4.460912 4.810905 10.968052 10.979051 3.182303 2.618525 9.690124 9.701356 3.098250 2.509554 12.219139 12.228044 1.794593 0.000000 7.748367 5.179554 7.847993 7.319603 13.144068 2.137981 6.968417 6.629486 7.172322 8.278030 5.247785 8.489388 6.682097 9.662399 4.235789 9.786828 2.795518 11.294245 2.186647 11.678361 1.112226 5.943030 7.053564 6.947063 8.267355 7.668961 5.425768 9.565583 8.254410 6.813180 7.380737 10.207365 10.287324 4.783551 4.442507 9.379969 9.316505 2.576645 3.120386 11.838548 11.789744 2.544908 3.092544 11.341309 11.355577 0.000000 8.421372 5.658003 8.939792 7.649378 13.240369 2.044334 7.853435 7.086211 7.939741 9.084278 5.302892 9.547901 6.742795 10.340969 4.271205 10.209325 2.838433 11.645413 2.186962 11.803073 1.103545 6.894263 7.331389 7.868001 8.987192 8.460288 5.197730 10.627790 9.433213 6.927902 7.207939 10.968534 10.980236 4.460453 4.810888 9.691622 9.701617 3.182802 2.618343 12.220696 12.228263 3.098246 2.509483 11.357363 11.434964 1.794590 0.000000 6.793707 9.817003 8.589639 9.679391 0.990732 15.442399 8.237921 8.874781 8.809577 6.569239 10.453381 7.757158 10.509286 5.183687 11.879550 4.131823 12.066911 2.694893 13.581596 2.021223 13.974692 8.819535 7.930144 9.873042 8.374149 6.913144 9.939332 7.560856 8.454317 11.541534 10.285595 5.377001 5.115679 12.458225 12.413755 4.349250 4.638100 11.594417 11.665567 2.536999 3.005069 14.056612 14.117275 2.425233 2.876705 13.570677 13.699149 0.000000 9.816119 6.793733 9.679157 8.590509 15.441747 0.990733 8.874393 8.238095 8.810030 10.451968 6.569248 10.507581 7.757357 11.878269 5.183797 12.065917 4.131794 13.580688 2.694920 13.974025 2.021228 7.929380 8.819149 8.375175 9.873632 9.937711 6.912970 11.540077 10.282519 7.561186 8.453997 12.456361 12.412930 5.377273 5.115792 11.594252 11.663884 4.349154 4.637971 14.056389 14.115589 2.536952 3.005240 13.570996 13.697622 2.425227 2.876707 15.824285 0.000000 0.3423488 0.0855580 0.0837834 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= 242 242 242 242 242 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83146 LenC2= 12889 LenP2D= 38897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.96D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 240 241 241 241 241 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1037.90976438879 -1038.03145734209 -0.121692953297 -1038.32326529903 -0.291807956944 -1038.33351772766 -0.010252428626 -1038.33868529352 -0.005167565867 -1038.33876395984 -0.000078666319 -1038.33877209217 -0.000008132329 -1038.33882292053 -0.000050828359 -1038.33882476961 -0.000001849075 -1038.33882469907 0.000000070540 -1038.33882481202 -0.000000112951 -1038.33882481416 -0.000000002141 -1038.33882481430 -0.000000000146 -1038.33882481433 -0.000000000030 -1038.33882481 14 1.035233559127e+03 -5.912301715770e+03 2.097011108712e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234108 IEndB= 234108 NGot= 402653184 MDV= 402506739 LenX= 402506739 LenY= 402435542 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00394726e-04 -9.54103932e-01 -9.11441034e-04 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001059913 0.005403914 -0.023758693 -0.001121872 0.005298449 0.023788491 0.013342578 -0.010624384 0.021955032 -0.013392404 -0.010679218 -0.022053037 -0.029280192 0.022398910 -0.003324786 0.029301453 0.022406311 0.003419928 0.041362616 -0.001639196 -0.013353519 -0.041324063 -0.001605164 0.013324079 0.000023407 -0.002577300 0.000063527 -0.030353274 0.006161135 0.009438643 0.030375237 0.005711511 -0.009671959 -0.020527154 -0.011868692 0.008544331 0.020482942 -0.011856091 -0.008609613 0.002999813 0.007662344 -0.004594236 -0.003938897 0.006847867 0.003978550 -0.004232700 -0.003781739 -0.001442772 0.005203378 -0.003020019 0.002255927 0.008868926 0.002311253 0.006321941 -0.008884024 0.002883021 -0.006141635 0.008656046 -0.008589753 0.005935840 -0.008628336 -0.008564333 -0.005877009 0.007756611 0.002969546 0.003475781 -0.007753508 0.002965367 -0.003454437 0.006264378 0.000249986 0.002196761 -0.006281407 0.000244413 -0.002216172 -0.002506841 0.005238268 0.010318699 0.002549878 0.005258300 -0.010249919 -0.010534742 -0.002709063 -0.006721178 0.000137521 -0.001268181 0.006383807 0.010535385 -0.002725384 0.006700476 -0.000160678 -0.001243436 -0.006320942 -0.004729784 -0.001432313 0.005596439 0.000175783 -0.006493906 -0.003502746 0.004770808 -0.001371211 -0.005609303 -0.000176887 -0.006424543 0.003457613 0.006650298 -0.000215993 -0.002464336 0.001410224 0.005481796 0.005536384 -0.006615543 -0.000286046 0.002397012 -0.001441090 0.005492092 -0.005590957 0.000277506 -0.005882228 -0.007159839 -0.005585516 0.001603848 0.004266340 -0.000309234 -0.005970453 0.007162363 0.005541994 0.001610854 -0.004301626 0.014195900 0.000395219 -0.002683861 -0.002214315 0.004760495 0.003332743 -0.014161359 0.000368870 0.002669660 0.002195099 0.004806854 -0.003349407 -0.005157614 -0.008857746 -0.012186543 0.005173735 -0.008844227 0.012118156 0.041362616 0.010484488 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1038.37199005363 -1038.37203930531 -0.000049251676 -1038.37203856013 0.000000745184 -1038.37203992005 -0.000001359927 -1038.37203993520 -0.000000015149 -1038.37203993889 -0.000000003692 -1038.37203993908 -0.000000000186 -1038.37203993911 -0.000000000031 -1038.37203994 8 1.033414117509e+03 -5.817918330995e+03 2.051133922956e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234108 IEndB= 234108 NGot= 402653184 MDV= 402506739 LenX= 402506739 LenY= 402435542 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.774582 -18.774568 -18.769844 -18.769831 -18.754842 -18.754835 -9.996144 -9.996128 -9.962748 -9.962740 -9.951546 -9.951543 -9.940679 -9.940670 -9.907039 -9.907028 -9.902102 -9.899936 -9.899922 -9.898163 -9.898155 -0.988404 -0.985085 -0.920068 -0.920062 -0.899208 -0.898745 -0.752347 -0.740228 -0.720963 -0.702079 -0.676636 -0.648240 -0.632443 -0.588679 -0.583060 -0.566055 -0.542663 -0.542285 -0.533384 -0.530113 -0.528259 -0.460179 -0.455334 -0.455131 -0.448592 -0.442711 -0.436094 -0.434490 -0.420502 -0.418840 -0.410324 -0.405986 -0.399644 -0.380338 -0.377438 -0.371474 -0.370532 -0.356177 -0.354475 -0.349319 -0.342844 -0.337717 -0.331018 -0.330829 -0.320807 -0.320353 -0.304972 -0.303773 -0.299037 -0.295730 -0.287863 -0.285874 -0.280914 -0.280857 -0.266677 -0.266311 -0.224166 -0.223716 -0.215893 -0.214024 -0.213755 -0.211559 0.032328 0.033321 0.040699 0.041343 0.050313 0.066839 0.074794 0.075262 0.089422 0.093267 0.102500 0.104238 0.104679 0.106970 0.113453 0.115719 0.121990 0.122907 0.129621 0.132583 0.134290 0.137052 0.144151 0.145458 0.148364 0.155170 0.159481 0.165220 0.165320 0.168176 0.169952 0.177059 0.178261 0.186308 0.190025 0.190689 0.194613 0.202842 0.202974 0.213877 0.218349 0.221415 0.224019 0.230006 0.230175 0.233323 0.235265 0.239048 0.242938 0.252102 0.277651 0.279850 0.285016 0.288242 0.289118 0.290926 0.295417 0.299384 0.314704 0.315431 0.326510 0.329463 0.333658 0.336330 0.341074 0.347728 0.349532 0.352022 0.363829 0.367262 0.378060 0.383594 0.396375 0.411495 0.414147 0.419330 0.421683 0.426517 0.434512 0.438229 0.445179 0.452184 0.463953 0.473695 0.473898 0.481220 0.490978 0.496620 0.504555 0.511308 0.543591 0.573017 0.594176 0.612620 0.633003 0.649449 0.676851 0.682581 0.751791 0.772133 0.775671 0.790971 0.810839 0.818496 0.818528 0.835397 0.839172 0.850439 0.854903 0.865938 0.874596 0.887130 0.902070 0.910318 0.920002 0.927471 0.939527 0.948367 0.949689 0.975299 0.977413 0.989136 0.989376 0.995611 1.000174 1.006394 1.006632 1.016905 1.025230 1.044939 1.048493 1.054751 1.058941 1.074299 1.089388 1.094923 1.135256 1.137275 1.138580 1.140233 1.149048 1.164739 1.180970 1.191798 1.197254 1.211329 1.212572 1.240327 1.253166 1.265460 1.300216 1.315430 1.334022 1.395209 1.485045 1.497294 1.644020 1.644183 1.761777 1.793668 1.813770 1.837400 22.417066 22.459832 22.470800 22.521353 22.529937 22.546946 22.566384 22.571878 22.601045 22.604985 22.639877 22.652300 22.658521 22.676003 22.680027 41.486859 41.486886 41.535819 41.545765 41.561944 41.569459 29.116916 29.116935 29.116992 29.117092 29.119159 29.119159 15.959582 15.961333 15.958970 15.959010 15.958019 15.958254 15.960055 15.960056 15.956735 15.956747 15.953888 15.958145 15.958145 15.957352 15.957353 2.244297 2.277071 2.544754 2.544754 2.763210 2.767262 1.449015 1.442196 1.452395 1.532367 1.593170 1.592469 1.655067 1.673886 1.648121 1.833517 1.564799 1.571868 1.477357 1.237560 1.316523 1.243282 1.371270 1.141925 1.334943 1.435418 1.396353 1.348329 1.104632 1.120495 1.544476 1.492417 1.424269 1.197820 1.214396 1.360323 1.387929 1.459842 1.279234 1.477463 1.562100 1.502473 1.465435 1.362365 1.413547 1.377003 1.387507 1.264304 1.551192 1.476326 1.424885 1.644951 2.148887 2.134800 1.970431 1.968505 2.277625 2.279541 2.190913 2.229437 2.230869 2.247590 2.045546 1.946882 1.507313 1.446861 2.026594 1.895681 1.157763 1.315365 1.154487 1.213032 1.292241 1.220286 1.352833 1.535876 1.855887 1.517355 1.366357 1.735764 1.500178 1.308641 1.389927 1.377854 1.379203 1.484651 1.621768 1.349359 1.286583 1.364174 1.373649 1.453981 1.730925 1.428589 1.198802 1.593491 1.465357 1.449291 1.578922 1.574474 1.342803 1.514528 1.588206 1.793281 1.485668 1.566881 1.594525 1.443848 1.539847 1.430969 1.665417 2.026310 1.644898 1.426738 1.832520 1.722612 1.834370 1.353639 1.241369 1.414732 1.502224 1.488399 1.918426 1.706662 1.859114 1.858399 1.912906 1.787272 2.035338 1.890614 1.739325 1.694991 1.614193 1.927015 1.848517 2.144195 2.278791 1.932483 1.918265 2.255381 2.067413 1.787731 2.061638 2.097974 2.319427 2.466556 2.458593 1.660340 1.808062 2.236356 2.169600 1.643821 1.808924 1.719259 1.818665 1.976469 1.948494 2.248961 2.356386 2.241113 2.713253 2.564114 2.663704 2.494335 2.429235 2.662955 2.663277 3.029135 3.009322 3.020335 3.117630 2.903240 2.934179 2.851897 2.851251 2.773399 2.837486 2.943275 3.013151 2.839327 3.050261 3.011556 2.997929 2.636239 2.805686 2.703177 2.693721 2.991565 2.825112 2.961640 2.764973 2.867714 2.702346 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1.13244 0.85927 0.94683 0.93808 1.04069 1.25925 1.09800 0.24807 0.40872 0.36507 1.13245 0.85926 0.95112 0.91675 1.08452 1.14754 1.16368 0.28414 0.38058 0.33719 1.13245 0.85926 0.95111 0.91675 1.08433 1.14809 1.16331 0.28398 0.38089 0.33710 1.13238 0.85948 0.94873 0.90530 1.03446 1.12723 1.26872 0.32190 0.37179 0.46766 1.13238 0.85948 0.94874 0.90530 1.03465 1.12689 1.26887 0.32204 0.37144 0.46787 1.17461 0.81398 0.76832 0.51976 0.82002 0.83051 0.81728 0.02924 0.10569 0.08841 1.17461 0.81398 0.76833 0.51975 0.82008 0.83147 0.81625 0.02927 0.10599 0.08811 1.17421 0.81409 0.73055 0.62209 0.93530 0.89415 0.87463 0.15226 0.13871 0.11263 1.17449 0.81399 0.74653 0.55120 0.85146 0.92031 0.76388 0.04586 0.11683 0.03840 1.17449 0.81399 0.74653 0.55122 0.85146 0.92020 0.76399 0.04592 0.11688 0.03825 1.17443 0.81413 0.74615 0.61694 0.80510 0.85961 0.91940 0.11501 0.12603 0.15544 1.17443 0.81413 0.74615 0.61691 0.80505 0.85946 0.91959 0.11497 0.12608 0.15539 1.17429 0.81415 0.72628 0.63347 0.86420 0.90500 0.89657 0.10054 0.16446 0.16323 1.17429 0.81415 0.72628 0.63349 0.86422 0.90512 0.89644 0.10062 0.16465 0.16294 1.17428 0.81426 0.72267 0.62087 0.87814 0.88417 0.89793 0.09426 0.12586 0.14221 1.17428 0.81426 0.72267 0.62087 0.87817 0.88432 0.89775 0.09437 0.12604 0.14193 1.17430 0.81422 0.72597 0.61131 0.87731 0.88692 0.89565 0.14762 0.11666 0.14683 1.17430 0.81422 0.72597 0.61131 0.87732 0.88701 0.89555 0.14766 0.11691 0.14653 1.17443 0.81422 0.74255 0.60928 0.73026 0.93671 0.90674 0.05810 0.17768 0.18037 1.17443 0.81422 0.74255 0.60928 0.73038 0.93683 0.90649 0.05816 0.17793 0.18006 0.51500 0.26537 0.51500 0.26535 0.50552 0.25593 0.50552 0.25591 0.51697 0.26931 0.51697 0.26932 0.51542 0.26298 0.51556 0.27848 0.51542 0.26301 0.51556 0.27846 0.51130 0.28796 0.51059 0.27418 0.51130 0.28795 0.51058 0.27418 0.51129 0.26299 0.51286 0.29980 0.51129 0.26299 0.51286 0.29982 0.51281 0.29755 0.51179 0.27480 0.51281 0.29754 0.51179 0.27481 0.51494 0.29948 0.51690 0.26756 0.51494 0.29949 0.51690 0.26756 0.49126 0.17883 0.49126 0.17883 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.296426 -0.296410 -0.257216 -0.257271 -0.437648 -0.437646 0.032185 0.032168 -0.448636 -0.022933 -0.022938 -0.332226 -0.332152 -0.442197 -0.442202 -0.354657 -0.354675 -0.396787 -0.396775 -0.330349 -0.330350 0.219628 0.219646 0.238553 0.238564 0.213725 0.213718 0.221596 0.205960 0.221566 0.205974 0.200747 0.215232 0.200757 0.215237 0.225717 0.187339 0.225719 0.187326 0.189639 0.213406 0.189651 0.213398 0.185574 0.215545 0.185569 0.215550 0.329903 0.329902 0.00000 4.32107658e-04 -3.37840724e-01 5.70889958e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0011 -0.8587 0.0015 0.8587 -145.5507 -151.9255 -120.4165 0.0245 -12.2713 -0.0523 -6.2531 -12.6279 18.8810 0.0245 -12.2713 -0.0523 0.2601 -22.1340 0.1382 -0.0081 -288.6067 -0.3172 -0.1192 -0.5641 -0.0668 -68.3987 -15796.5224 -2329.4085 -1784.4779 -1.4997 -491.2762 -2.6275 -0.5054 -209.1492 -1.1919 -3604.7492 -2325.9352 -806.7993 -1.6930 -334.3310 -1.3005 0 -1038.3720399 7.001E-9 9.04E-6 -4.649023,-9.3885524,14.0375754,0.0182024,-9.1233765,-0.0388963 C01 [X(C15H28O6)] 0.0004321 -0.3378407 0.0005709 @ 0.000008631 0.000008050 -0.000008754 -0.000009751 0.000007225 0.000008845 -0.000016353 0.000006314 0.000006279 0.000016951 0.000006328 -0.000007297 -0.000012055 -0.000005198 0.000005767 0.000011427 -0.000004728 -0.000006142 0.000007915 -0.000018555 -0.000008634 -0.000008050 -0.000017192 0.000009918 0.000000922 0.000014746 0.000000340 -0.000038039 -0.000010916 0.000007354 0.000038887 -0.000013149 -0.000008843 0.000025098 0.000016503 -0.000001411 -0.000025552 0.000017666 0.000003741 -0.000000982 -0.000010117 0.000012563 0.000000096 -0.000010741 -0.000011470 0.000004674 0.000013136 -0.000016722 -0.000005016 0.000012590 0.000016354 0.000000280 0.000002585 0.000000576 -0.000000702 0.000001807 -0.000000157 0.000014960 0.000001000 -0.000009316 -0.000013669 0.000000526 0.000009901 -0.000007105 0.000002197 0.000006698 0.000006626 0.000001658 -0.000006209 0.000000523 -0.000006049 -0.000006215 -0.000000861 -0.000005824 0.000005841 -0.000003671 -0.000000820 -0.000000524 0.000003556 -0.000000624 0.000000698 -0.000002314 -0.000001806 -0.000006475 -0.000002600 -0.000004723 -0.000004341 0.000002676 -0.000002319 0.000006371 0.000003139 -0.000005160 0.000003902 0.000006168 -0.000001586 -0.000001344 -0.000001738 -0.000000041 -0.000002070 -0.000006250 -0.000001262 0.000000687 0.000001922 0.000000632 0.000001792 -0.000002814 -0.000001833 -0.000001822 -0.000003019 0.000004010 -0.000010025 0.000002457 -0.000001208 0.000001713 0.000003597 0.000003829 0.000008896 0.000003767 0.000000487 -0.000003417 -0.000000272 -0.000006477 -0.000001811 -0.000003728 0.000000596 0.000003158 0.000000583 -0.000005979 0.000002029 0.000000450 -0.000001156 -0.000001856 -0.000005491 -0.000000108 -0.000009978 -0.000000319 -0.000000989 0.000002021 0.000005372 -0.000000167 0.000009821 0.000013351 0.000008344 -0.000009095 -0.000013678 0.000008494 0.000008665 276.15689999999984 AuxInfo=1/0/N:16,17,18,19,14,15,20,21,9,12,13,10,11,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:49OOOOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;s7s8;s1;s2;s3s10;s4s11;s10;s11;s14;s15;s16;s17;s5s18;s6s19;s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000110671 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C15H28O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 276.15689999999984 0 1 AuxInfo=1/0/N:16,17,18,19,14,15,20,21,9,12,13,10,11,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:49OOOOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;s7s8;s1;s2;s3s10;s4s11;s10;s11;s14;s15;s16;s17;s5s18;s6s19;s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9194.inp" -scrdir="/scratch/" chk=000110671-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000110671 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000138 0.000038 0.068245 0.024736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.003284e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1694.9982905104 266 616 266 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:16,17,18,19,14,15,20,21,9,12,13,10,11,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:49OOOOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;s7s8;s1;s2;s3s10;s4s11;s10;s11;s14;s15;s16;s17;s5s18;s6s19;s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.724082 0.000000 2.335972 4.322006 0.000000 4.322237 2.336017 4.900365 0.000000 6.717955 9.698384 8.587675 9.787342 0.000000 9.698086 6.718285 9.787838 8.588385 15.021996 0.000000 1.466376 3.009487 1.474939 3.809875 8.179938 8.880834 0.000000 3.009657 1.466341 3.809848 1.474974 8.880592 8.180260 2.518467 0.000000 2.452519 2.452442 2.450227 2.450240 8.866571 8.867335 1.521387 1.521384 0.000000 1.489041 4.957989 2.432250 5.770782 6.408868 10.338561 2.337941 4.434230 3.680203 0.000000 4.958063 1.489018 5.770557 2.432243 10.339162 6.408864 4.434077 2.337877 3.680107 6.267819 0.000000 2.398771 5.325439 1.483686 6.053284 7.687412 10.537975 2.360428 4.830243 3.659871 1.563458 6.763577 0.000000 5.325918 2.398688 6.053093 1.483707 10.538797 7.687416 4.830210 2.360568 3.659769 6.763976 1.563454 7.169954 0.000000 2.453367 6.147189 3.649137 6.627716 5.080390 11.712639 3.648394 5.412387 4.748805 1.530402 7.330886 2.607456 7.677916 0.000000 6.147059 2.453331 6.627439 3.649539 11.713129 5.080381 5.412150 3.648470 4.748887 7.330570 1.530400 7.677167 2.607460 8.530996 0.000000 2.999744 6.330301 4.842185 6.821928 3.878937 11.779334 4.423476 5.634314 5.374537 2.565745 7.295173 3.982945 7.690246 1.544181 8.566168 0.000000 6.330221 3.000157 6.822293 4.842696 11.779595 3.878938 5.634549 4.423744 5.375125 7.294934 2.565746 7.689754 3.982958 8.566120 1.544181 8.565170 0.000000 4.406357 7.745576 6.119490 7.986973 2.509702 13.268898 5.834915 6.930135 6.671438 3.941942 8.626344 5.178202 8.889324 2.571084 9.960590 1.545404 10.018592 0.000000 7.745215 4.406504 7.986963 6.120060 13.269096 2.509699 6.930035 5.835085 6.671837 8.625702 3.941939 8.888319 5.178209 9.960177 2.571081 10.018381 1.545406 11.492329 0.000000 5.374053 8.287265 7.351137 8.530567 1.472716 13.564391 6.837850 7.542094 7.566803 5.128374 8.959245 6.510174 9.249877 3.942562 10.303810 2.562701 10.331336 1.539441 11.814980 0.000000 8.287235 5.374616 8.531538 7.351882 13.564389 1.472718 7.542722 6.838312 7.567850 8.959020 5.128371 9.249575 6.510193 10.303642 3.942556 10.331243 2.562696 11.814929 1.539436 12.105628 0.000000 2.117159 2.690799 2.122811 4.157173 8.648642 7.914581 1.112754 2.780327 2.200273 2.725465 4.155322 2.819810 4.889680 4.190616 4.915212 4.835812 4.873554 6.340552 6.106205 7.244480 6.581114 0.000000 2.691079 2.117144 4.157246 2.122819 7.914540 8.648396 2.780416 1.112750 2.200283 4.155613 2.725441 4.889912 2.820323 4.915708 4.190564 4.873465 4.835611 6.106556 6.340323 6.580604 7.244271 3.094219 0.000000 3.399803 2.647036 2.674746 2.691769 9.934593 8.549850 2.155077 2.147775 1.103086 4.442145 3.840147 4.094445 3.787925 5.621511 4.615225 6.375310 5.283614 7.690100 6.405683 8.635495 7.353158 2.559383 3.096285 0.000000 2.647141 3.399753 2.691843 2.674795 8.548529 9.935382 2.147820 2.155099 1.103084 3.840321 4.442097 3.788414 4.094500 4.615096 5.621699 5.282648 6.375864 6.404924 7.690554 7.351476 8.636493 3.096310 2.559399 1.793145 0.000000 2.120213 5.010292 3.070627 6.221568 6.596227 9.768284 2.795035 4.788916 4.239506 1.111541 6.291599 2.211713 7.026111 2.184570 7.227791 2.800001 6.963397 4.247022 8.239774 5.257268 8.399056 2.734138 4.487891 4.939695 4.623725 0.000000 5.010254 2.120231 6.221338 3.070142 9.769003 6.596044 4.788736 2.794664 4.239211 6.291596 1.111544 7.025744 2.211700 7.228138 2.184596 6.963696 2.799739 8.240497 4.246947 8.399397 5.256917 4.487731 2.733711 4.623441 4.939324 6.225109 0.000000 3.059090 6.177508 2.092676 6.585824 7.599187 11.597159 3.168240 5.495430 4.227408 2.230549 7.586178 1.104123 7.822885 2.665889 8.567755 4.187772 8.687393 5.120201 9.899892 6.569340 10.315113 3.820594 5.530196 4.650253 4.080642 3.057972 7.866601 0.000000 3.238165 5.785419 2.131711 6.813183 8.293351 10.334766 3.023060 5.536736 4.409495 2.223776 7.253719 1.106326 7.825587 3.292483 8.002784 4.606679 7.828469 5.808862 8.909610 7.116104 9.109478 3.116303 5.660267 4.685686 4.708175 2.374772 7.526276 1.808764 0.000000 6.177431 3.058510 6.584818 2.092748 11.597764 7.599270 5.494686 3.168010 4.226721 7.585919 2.230496 7.822072 1.104127 8.567905 2.665933 8.687448 4.187831 9.900507 5.120265 10.315170 6.569448 5.529185 3.820859 4.079404 4.649863 7.866342 3.058148 8.453772 8.436271 0.000000 5.786786 3.238441 6.813667 2.131700 10.336789 8.292756 5.537401 3.023658 4.409883 7.255075 2.223791 7.826489 1.106317 8.004647 3.292128 7.830059 4.606262 8.911840 5.808385 9.110882 7.115505 5.660707 3.117531 4.708010 4.686225 7.527518 2.374897 8.438076 8.546058 1.808778 0.000000 3.409353 7.058111 4.161637 7.657246 5.214932 12.302616 4.429547 6.411963 5.648075 2.156734 8.297217 2.842602 8.710706 1.109622 9.426110 2.183066 9.355689 2.812369 10.693057 4.244761 10.925207 4.869661 5.972204 6.428855 5.540614 2.540815 8.206164 2.730949 3.239861 9.577501 9.077022 0.000000 2.670434 6.344516 3.628799 6.441186 5.225337 12.295637 3.774427 5.394201 4.613938 2.151312 7.503815 2.804278 7.627350 1.107931 8.775324 2.187995 8.992605 2.812358 10.408738 4.242996 10.887750 4.554893 4.943148 5.479738 4.229719 3.085191 7.481897 2.514701 3.697614 8.474539 7.929907 1.784057 0.000000 7.058147 3.409315 7.656897 4.161681 12.303617 5.214917 6.411734 4.429511 5.647964 8.297121 2.156767 8.710067 2.842341 9.426401 1.109621 9.356096 2.183059 10.693902 2.812462 10.925822 4.244637 5.971798 4.869684 5.540386 6.428821 8.206080 2.541162 9.577477 9.075281 2.730845 3.239105 10.357723 9.643545 0.000000 6.344037 2.669993 6.440410 3.629631 12.295722 5.225329 5.393509 3.774498 4.613866 7.502998 2.151271 7.626041 2.804533 8.774838 1.107932 8.992195 2.188010 10.408710 2.812262 10.887498 4.243113 4.941986 4.554876 4.229649 5.479958 7.481007 3.085175 8.473871 7.927377 2.514915 3.697557 9.642770 8.945875 1.784046 0.000000 2.618740 5.600810 4.775578 5.937675 4.184760 11.292834 4.078809 4.830585 4.788457 2.780099 6.438348 4.240248 6.753091 2.168978 7.781040 1.107151 7.899175 2.189384 9.397879 2.802290 9.827240 4.533757 3.964182 5.852186 4.686170 3.094127 6.064041 4.541543 4.990466 7.778136 6.814744 3.088952 2.533681 8.506296 8.250773 0.000000 3.386104 6.416122 5.206934 7.250031 4.157743 11.323708 4.709097 5.959909 5.805213 2.804063 7.364366 4.280809 7.969135 2.180303 8.526597 1.110157 8.331383 2.180788 9.733520 2.795191 9.892062 4.871415 5.204458 6.763363 5.906000 2.579656 6.954515 4.674370 4.678969 8.979916 8.131733 2.529753 3.101015 9.325367 9.019732 1.776621 0.000000 5.600431 2.619179 5.938220 4.776341 11.292337 4.184856 4.830850 4.079148 4.789304 6.437745 2.780014 6.752462 4.240418 7.780518 2.169014 7.898587 1.107152 9.397419 2.189370 9.826641 2.802511 3.964239 4.533360 4.687686 5.852976 6.063283 3.093487 7.777904 6.813018 4.541723 4.990287 8.505416 8.250731 3.088970 2.533835 7.332311 7.640285 0.000000 6.416646 3.386975 7.251045 5.207220 11.324627 4.157629 5.960781 4.709527 5.806076 7.364916 2.804186 7.969451 4.280707 8.527316 2.180291 8.332133 1.110159 9.734443 2.180793 9.892849 2.794932 5.205426 4.871379 5.907185 6.764049 6.955089 2.579522 8.980606 8.131097 4.674337 4.678384 9.325738 9.020870 2.529637 3.101019 7.641624 8.020427 1.776621 0.000000 4.532344 7.905941 6.112193 7.834029 2.770187 13.791423 5.918223 6.917645 6.579032 4.224477 8.775714 5.284657 8.846806 2.798242 10.173649 2.180937 10.389225 1.111269 11.887532 2.176798 12.332380 6.591377 6.128785 7.591074 6.134945 4.776219 8.464889 5.047239 6.053337 9.821592 8.844570 3.139937 2.582004 10.888250 10.557053 2.543347 3.096998 9.794486 10.172390 0.000000 5.023659 8.507685 6.466092 8.876080 2.725604 13.817504 6.377856 7.754511 7.360710 4.250799 9.479149 5.329500 9.810716 2.821188 10.757425 2.191449 10.723387 1.107891 12.156335 2.165314 12.384956 6.835280 7.000185 8.322650 7.120070 4.467894 9.125626 5.181439 5.810508 10.802916 9.898116 2.607834 3.156535 11.541557 11.172390 3.108162 2.540483 10.029735 10.460429 1.781352 0.000000 7.904934 4.532097 7.833178 6.113083 13.790947 2.770116 6.916807 5.918272 6.579096 8.774177 4.224548 8.844815 5.285009 10.172383 2.798490 10.388231 2.180929 11.886783 1.111268 12.331732 2.176803 6.127443 6.591052 6.135370 7.591364 8.463175 4.776205 9.820045 8.841169 5.047712 6.053304 10.886491 10.556280 3.140501 2.582174 9.794219 10.170664 2.543113 3.096996 12.221885 12.528439 0.000000 8.507509 5.023664 8.875851 6.466194 13.818460 2.725690 7.754321 6.377815 7.360755 9.478790 4.250696 9.809786 5.329124 10.757402 2.820913 10.723701 2.191450 12.156950 1.107891 12.385693 2.165318 6.999842 6.835098 7.120212 8.322727 9.125307 4.468076 10.802385 9.895995 5.181034 5.809649 11.541127 11.172747 2.607639 3.155942 10.030694 10.460084 3.108153 2.540706 12.529805 12.877254 1.781344 0.000000 5.178926 7.748667 7.318533 7.846725 2.137978 13.145041 6.628901 6.967690 7.170947 5.247793 8.278630 6.681843 8.489754 4.235666 9.663091 2.795602 9.787625 2.186641 11.295106 1.112224 11.679253 7.053921 5.942483 8.266025 6.944748 5.426442 7.669836 6.812761 7.381103 9.565739 8.255872 4.783551 4.442039 10.208531 10.287521 2.576487 3.120933 9.380046 9.318062 2.544815 3.092535 11.838705 11.791296 0.000000 5.657047 8.420631 7.648834 8.937982 2.044335 13.239501 7.085554 7.852035 7.938338 5.302878 9.083458 6.742997 9.547129 4.271336 10.340117 2.838356 10.208438 2.186970 11.644523 1.103544 11.802168 7.331380 6.892743 8.985967 7.866032 5.198045 8.459438 6.928070 7.208851 10.626833 9.433338 4.460912 4.810905 10.968052 10.979051 3.182303 2.618525 9.690124 9.701356 3.098249 2.509554 12.219139 12.228044 1.794593 0.000000 7.748367 5.179555 7.847993 7.319603 13.144069 2.137980 6.968416 6.629486 7.172323 8.278031 5.247785 8.489388 6.682097 9.662399 4.235789 9.786828 2.795518 11.294245 2.186646 11.678361 1.112225 5.943029 7.053564 6.947063 8.267355 7.668961 5.425768 9.565583 8.254410 6.813181 7.380736 10.207365 10.287324 4.783550 4.442507 9.379969 9.316506 2.576644 3.120386 11.838548 11.789744 2.544908 3.092544 11.341309 11.355578 0.000000 8.421372 5.658004 8.939793 7.649377 13.240369 2.044335 7.853434 7.086211 7.939741 9.084278 5.302891 9.547900 6.742795 10.340968 4.271205 10.209325 2.838433 11.645412 2.186962 11.803073 1.103546 6.894262 7.331389 7.868001 8.987192 8.460287 5.197730 10.627789 9.433214 6.927903 7.207939 10.968534 10.980236 4.460453 4.810888 9.691622 9.701618 3.182801 2.618343 12.220695 12.228262 3.098246 2.509483 11.357363 11.434964 1.794590 0.000000 6.793707 9.817003 8.589638 9.679391 0.990732 15.442399 8.237920 8.874781 8.809577 6.569238 10.453381 7.757158 10.509286 5.183688 11.879549 4.131823 12.066910 2.694893 13.581596 2.021223 13.974691 8.819535 7.930144 9.873042 8.374149 6.913144 9.939331 7.560856 8.454317 11.541534 10.285595 5.377001 5.115679 12.458224 12.413755 4.349249 4.638099 11.594417 11.665567 2.536998 3.005069 14.056612 14.117274 2.425233 2.876704 13.570676 13.699148 0.000000 9.816119 6.793734 9.679158 8.590509 15.441748 0.990732 8.874393 8.238095 8.810030 10.451969 6.569247 10.507581 7.757357 11.878269 5.183796 12.065918 4.131795 13.580688 2.694919 13.974026 2.021228 7.929380 8.819149 8.375175 9.873633 9.937711 6.912970 11.540077 10.282520 7.561186 8.453997 12.456362 12.412930 5.377273 5.115792 11.594252 11.663885 4.349154 4.637971 14.056389 14.115589 2.536952 3.005240 13.570996 13.697622 2.425227 2.876708 15.824285 0.000000 C15H28O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.15689999999984 AuxInfo=1/0/N:16,17,18,19,14,15,20,21,9,12,13,10,11,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)/rA:49OOOOOOCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s3;s2s4;s7s8;s1;s2;s3s10;s4s11;s10;s11;s14;s15;s16;s17;s5s18;s6s19;s7;s8;s9;s9;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3423488 0.0855580 0.0837834 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 83146 LenC2= 12889 LenP2D= 38897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.96D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 240 240 240 240 240 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1037.97333200927 -1038.06885598795 -0.095523978676 -1038.35001683359 -0.281160845640 -1038.36544818733 -0.015431353738 -1038.37185148621 -0.006403298883 -1038.37197505719 -0.000123570976 -1038.37198259062 -0.000007533433 -1038.37197600220 0.000006588423 -1038.37197775459 -0.000001752389 -1038.37197754964 0.000000204950 -1038.37197789600 -0.000000346362 -1038.37197790390 -0.000000007904 -1038.37197790423 -0.000000000326 -1038.37197790433 -0.000000000105 -1038.37197790446 -0.000000000122 -1038.37197790 15 1.033414324250e+03 -5.817918786581e+03 2.051134193916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 234556 IEndB= 234556 NGot= 402653184 MDV= 402506291 LenX= 402506291 LenY= 402435094 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 1.57D+02 1.66D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 2.57D+01 5.89D-01. 147 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 6.54D-02 2.43D-02. 147 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 1.59D-05 3.05D-04. 65 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 7.60D-10 2.55D-06. 3 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 9.06D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 656 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.409 -0.005 162.231 -3.131 0.009 168.910 285.712 -0.007 262.178 -7.606 0.001 264.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4858.200S Wed Aug 9 21:58:32 2017 -18.77459 -18.77457 -18.76983 -18.76982 -18.75484 -18.75483 -9.99614 -9.99613 -9.96275 -9.96274 -9.95154 -9.95154 -9.94068 -9.94067 -9.90704 -9.90703 -9.90211 -9.89994 -9.89992 -9.89816 -9.89815 -0.98840 -0.98508 -0.92007 -0.92006 -0.89920 -0.89874 -0.75235 -0.74023 -0.72096 -0.70208 -0.67664 -0.64824 -0.63244 -0.58868 -0.58306 -0.56605 -0.54266 -0.54228 -0.53338 -0.53011 -0.52826 -0.46018 -0.45533 -0.45513 -0.44859 -0.44271 -0.43609 -0.43449 -0.42050 -0.41884 -0.41032 -0.40598 -0.39964 -0.38034 -0.37744 -0.37147 -0.37053 -0.35618 -0.35448 -0.34932 -0.34284 -0.33772 -0.33102 -0.33083 -0.32081 -0.32035 -0.30497 -0.30377 -0.29904 -0.29573 -0.28786 -0.28587 -0.28091 -0.28085 -0.26668 -0.26631 -0.22417 -0.22372 -0.21588 -0.21402 -0.21375 -0.21155 0.03234 0.03333 0.04070 0.04134 0.05031 0.06684 0.07479 0.07526 0.08943 0.09327 0.10250 0.10424 0.10468 0.10697 0.11345 0.11572 0.12199 0.12291 0.12962 0.13259 0.13429 0.13706 0.14415 0.14546 0.14837 0.15517 0.15948 0.16522 0.16533 0.16818 0.16995 0.17706 0.17826 0.18631 0.19003 0.19069 0.19461 0.20284 0.20298 0.21388 0.21835 0.22141 0.22402 0.23001 0.23018 0.23333 0.23527 0.23906 0.24294 0.25210 0.27767 0.27990 0.28505 0.28825 0.28912 0.29093 0.29544 0.29942 0.31470 0.31543 0.32651 0.32947 0.33366 0.33633 0.34108 0.34773 0.34953 0.35202 0.36382 0.36726 0.37806 0.38357 0.39638 0.41150 0.41415 0.41933 0.42168 0.42652 0.43452 0.43824 0.44519 0.45219 0.46395 0.47370 0.47390 0.48124 0.49099 0.49663 0.50455 0.51132 0.54358 0.57306 0.59418 0.61265 0.63300 0.64945 0.67686 0.68258 0.75180 0.77213 0.77567 0.79097 0.81084 0.81850 0.81852 0.83540 0.83917 0.85044 0.85491 0.86595 0.87460 0.88713 0.90207 0.91032 0.92000 0.92748 0.93953 0.94838 0.94969 0.97530 0.97742 0.98914 0.98938 0.99561 1.00019 1.00639 1.00664 1.01691 1.02523 1.04494 1.04849 1.05476 1.05895 1.07430 1.08939 1.09493 1.13526 1.13728 1.13859 1.14023 1.14905 1.16474 1.18097 1.19180 1.19726 1.21133 1.21257 1.24032 1.25317 1.26545 1.30021 1.31543 1.33402 1.39520 1.48505 1.49730 1.64402 1.64418 1.76178 1.79367 1.81377 1.83740 22.41707 22.45983 22.47080 22.52135 22.52994 22.54695 22.56639 22.57188 22.60105 22.60499 22.63988 22.65230 22.65852 22.67600 22.68003 41.48686 41.48689 41.53583 41.54577 41.56195 41.56947 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.296461 -0.296448 -0.257292 -0.257346 -0.437648 -0.437646 0.032243 0.032225 -0.448785 -0.022908 -0.022896 -0.332045 -0.331989 -0.442225 -0.442232 -0.354678 -0.354693 -0.396771 -0.396755 -0.330358 -0.330360 0.219640 0.219658 0.238588 0.238598 0.213716 0.213706 0.221546 0.205924 0.221518 0.205943 0.200757 0.215222 0.200767 0.215227 0.225733 0.187336 0.225733 0.187321 0.189633 0.213411 0.189644 0.213402 0.185577 0.215545 0.185572 0.215549 0.329901 0.329900 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 C C C C C C C C C C C C C C C -0.296461 -0.296448 -0.257292 -0.257346 -0.107747 -0.107746 0.251883 0.251883 0.028400 0.190808 0.190810 0.095425 0.095472 -0.026246 -0.026238 0.058391 0.058361 0.006273 0.006291 0.070765 0.070762 0.00000 3.11460083e-04 -3.37936464e-01 1.42734523e-03 2.13409426e+02 -5.11701338e-03 1.62231346e+02 -3.13142969e+00 9.24936860e-03 1.68909590e+02 -5.8375 -1.6086 0.0005 0.0007 0.0011 5.5752 6.8478 15.8584 19.1175 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.8198 15.6501 18.9230 21.7191 46.1920 56.0297 63.3573 65.4758 78.8185 87.8644 98.6546 101.3169 125.8633 131.3071 139.5737 147.3914 150.6844 204.6013 209.9033 242.6593 254.4080 292.4103 295.4128 321.8717 323.7244 371.6886 386.9203 450.3457 453.5369 472.5760 477.9810 483.0036 531.2097 640.8543 653.3014 672.9817 673.7294 737.6228 739.6624 768.4247 781.0160 810.4639 826.5806 839.0180 860.1801 868.6549 901.8444 903.8142 931.1992 945.8300 949.6362 957.6349 964.7876 973.8933 992.0784 996.7831 997.5131 1033.7165 1035.5365 1051.0506 1063.6299 1063.9648 1076.0428 1076.9279 1082.2242 1083.8113 1103.0033 1103.1708 1122.2602 1137.7273 1145.2142 1156.0424 1186.1295 1187.7797 1217.0239 1231.2064 1232.2038 1248.8182 1249.4531 1260.0636 1266.3540 1278.1958 1287.3822 1287.4453 1287.9664 1294.1300 1298.2979 1298.8162 1310.8105 1312.9691 1321.5371 1322.5882 1338.0704 1343.1652 1355.5883 1360.0035 1367.5603 1368.6664 1383.0805 1383.4561 1390.5456 1400.3447 1437.1991 1448.8760 1448.9246 1465.7543 1465.7932 1474.5345 1474.6183 1483.2189 1483.4080 1487.7656 1487.8844 2947.9764 2948.0850 2948.1382 2950.0310 2953.9679 2954.5197 2957.6565 2957.7034 2969.5625 2969.6525 2976.4046 2976.5911 2995.6049 2996.1495 3015.6350 3015.6837 3030.1313 3030.1967 3040.1048 3052.9392 3053.0031 3064.4589 3064.5058 3072.5683 3072.6079 3110.8406 3558.7039 3558.7560 5.6503 4.1681 6.1223 5.0165 3.2673 4.1117 1.8697 2.0334 3.8134 3.1478 3.6309 5.1028 3.0334 2.8207 3.0317 2.0238 2.3590 2.9369 3.2592 5.5789 4.7561 2.9869 5.4996 1.1417 1.1586 3.4530 3.2010 3.3160 2.8464 3.4206 2.9182 3.2174 2.4421 5.0991 4.9766 6.4265 5.4893 1.2197 1.1470 1.7331 1.5085 1.4454 1.8661 6.3903 3.2625 3.9419 1.3633 1.4361 5.9756 5.4384 4.7514 4.7035 2.7634 2.6478 2.7595 2.6834 4.0488 3.3626 3.7131 3.0433 2.7925 2.8168 1.8720 1.7995 2.0920 2.1884 1.6649 1.6874 2.4577 1.6227 1.3194 1.5712 1.4207 1.4989 1.3868 1.2756 1.2733 1.3034 1.3272 1.1569 1.1670 1.2342 1.1038 1.0635 1.1444 1.2589 1.2059 1.1939 1.1722 1.1878 1.2775 1.2914 1.2794 1.2977 1.3823 1.4139 1.6011 1.6613 1.2581 1.2635 1.5456 1.8504 1.0884 1.0828 1.0828 1.0715 1.0715 1.0859 1.0858 1.0890 1.0884 1.0955 1.0954 1.0841 1.0690 1.0690 1.0847 1.0840 1.0845 1.0635 1.0635 1.0610 1.0610 1.0622 1.0623 1.0596 1.0597 1.0936 1.0936 1.0979 1.0979 1.0597 1.1013 1.1013 1.1076 1.1076 1.0983 1.0983 1.1029 1.0661 1.0661 0.0002 0.0006 0.0013 0.0014 0.0041 0.0076 0.0044 0.0051 0.0140 0.0143 0.0208 0.0309 0.0283 0.0287 0.0348 0.0259 0.0316 0.0724 0.0846 0.1936 0.1814 0.1505 0.2828 0.0697 0.0715 0.2811 0.2823 0.3962 0.3450 0.4501 0.3928 0.4422 0.4060 1.2339 1.2514 1.7149 1.4680 0.3910 0.3697 0.6029 0.5421 0.5594 0.7512 2.6504 1.4223 1.7525 0.6533 0.6912 3.0529 2.8664 2.5246 2.5414 1.5155 1.4796 1.6002 1.5708 2.3736 2.1170 2.3459 1.9808 1.8614 1.8787 1.2771 1.2296 1.4436 1.5145 1.1934 1.2099 1.8237 1.2376 1.0195 1.2372 1.1777 1.2460 1.2102 1.1393 1.1390 1.1976 1.2207 1.0822 1.1027 1.1880 1.0779 1.0386 1.1186 1.2422 1.1976 1.1866 1.1867 1.2065 1.3145 1.3310 1.3497 1.3794 1.4966 1.5408 1.7642 1.8335 1.4179 1.4248 1.7609 2.1379 1.3245 1.3393 1.3393 1.3563 1.3564 1.3911 1.3912 1.4115 1.4111 1.4286 1.4288 5.5508 5.4742 5.4744 5.5615 5.5730 5.5779 5.4815 5.4815 5.5125 5.5127 5.5441 5.5453 5.6025 5.6050 5.8596 5.8598 5.9394 5.9394 5.7703 6.0478 6.0481 6.1282 6.1284 6.1093 6.1094 6.2884 7.9551 7.9553 0.0257 5.6144 4.4711 0.0140 0.0030 1.1508 4.4143 2.1909 1.1463 1.2522 2.6102 1.9812 7.0522 9.7855 0.3761 0.3063 0.1750 2.0890 0.2155 0.3644 1.5026 26.7548 0.1521 36.5682 239.7195 1.3969 21.0307 10.7008 10.6464 24.8986 15.7445 0.7509 7.5636 1.3050 0.1743 1.7688 3.4421 2.2206 6.5473 28.2034 0.0674 6.3860 0.0811 40.9256 65.6359 54.8751 21.2446 0.7966 17.7825 89.6161 10.1299 91.4176 20.7112 180.0761 1.7243 9.5110 3.0526 120.1396 18.6444 121.0498 0.7749 16.7196 0.5290 19.6589 0.3939 9.2724 52.0542 9.5749 4.8852 22.2161 0.0604 24.6564 0.5630 0.1947 1.6169 41.1908 6.0110 3.8140 0.0237 1.0750 0.7646 2.1716 1.3076 0.6793 4.0564 18.4594 0.0425 1.0100 0.4064 6.6434 0.1316 0.6797 3.2491 5.5733 7.0749 23.6096 1.8055 16.0295 0.1267 38.1094 6.3244 65.9627 14.0105 5.3336 3.0408 0.7883 0.6376 1.5088 0.6015 3.9891 3.4434 16.0205 11.0253 53.6204 44.5855 78.2412 2.5478 53.2830 72.4293 6.9202 6.8588 14.6043 15.9585 74.5740 63.5977 150.1040 0.9990 8.5974 7.0405 6.1817 7.8727 5.7230 59.7759 39.9963 29.8933 49.1575 70.2207 73.0098 13.3996 7.9021 6.5345 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.09 -0.01 0.00 -0.08 0.00 -0.01 -0.09 0.00 0.01 -0.09 0.01 0.15 0.21 0.03 -0.15 0.20 -0.03 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.09 0.00 0.00 -0.08 -0.01 -0.01 -0.08 0.00 -0.05 -0.12 -0.04 0.04 -0.11 0.04 0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.07 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