Gaussian 09 GINC-KIMIK2065 CBGUSER 000044323 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 222.1772999999999 0 1 AuxInfo=1/0/N:18,17,16,15,14,13,10,7,5,6,8,9,11,3,4,12,2,1/E:(14,15)/CRV:16.3,18.1/rA:49O1NCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;;s5;s5;s6;s8;s7;s9;s1s2s11;s10;s13;s14;s15;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s9;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2711.inp" -scrdir="/scratch/" chk=000044323.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 000044323 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 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 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 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 3 4 12 4 19 20 21 22 6 7 23 24 8 25 26 10 27 28 9 29 30 11 33 34 13 31 32 12 35 36 14 37 38 15 39 40 16 41 42 17 43 44 18 45 46 47 48 49 1.2287 1.4332 1.4333 1.3861 1.4768 1.0801 1.0803 1.0804 1.08 1.5322 1.5319 1.0974 1.0975 1.5305 1.0971 1.0969 1.5306 1.097 1.097 1.5324 1.0965 1.0966 1.5255 1.0977 1.0975 1.5305 1.0964 1.0965 1.5049 1.0961 1.0962 1.5316 1.097 1.0969 1.5326 1.0973 1.0976 1.5317 1.0976 1.0972 1.5287 1.0971 1.097 1.5211 1.0961 1.0961 1.0947 1.0947 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 2 2 4 4 19 2 2 3 3 21 6 6 6 7 7 23 5 5 5 8 8 25 5 5 5 10 10 27 6 6 6 9 9 29 8 8 8 11 11 33 7 7 7 13 13 31 9 9 9 12 12 35 1 1 2 10 10 10 14 14 37 13 13 13 15 15 39 14 14 14 16 16 41 15 15 15 17 17 43 16 16 16 18 18 45 17 17 17 47 47 48 2 2 3 3 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 12 12 19 20 19 20 20 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 11 33 34 33 34 34 13 31 32 31 32 32 12 35 36 35 36 36 2 11 11 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 18 45 46 45 46 46 47 48 49 48 49 49 122.2524 122.2604 113.2656 115.6496 119.1246 119.2284 116.9027 115.338 113.2731 119.2407 119.1733 116.9961 115.9191 108.6076 108.4975 108.4154 108.6972 106.2887 113.5782 108.7675 108.8999 109.1941 109.4377 106.736 113.5436 108.8744 108.7957 109.2658 109.3953 106.7412 111.1819 109.6227 109.5092 109.6411 109.5739 107.2267 112.4752 109.1209 109.2014 109.5629 109.6862 106.6203 111.0819 109.664 109.5503 109.6782 109.5662 107.2184 110.9599 110.2202 110.2239 108.6668 108.5746 108.1226 126.388 121.6838 111.9281 113.4472 109.4107 109.2675 108.792 108.9453 106.7602 115.8019 108.8531 108.5131 108.5369 108.4195 106.3109 115.8008 108.2666 108.6633 108.5371 108.8572 106.3091 113.3838 108.877 108.9247 109.1701 109.5325 106.7364 111.3342 109.7773 109.8261 109.2994 109.2405 107.2714 111.0158 111.0059 110.2429 108.3178 108.0785 108.0735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 12 3 3 4 4 19 19 20 20 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 8 8 8 33 33 33 34 34 34 7 7 7 31 31 31 32 32 32 9 9 35 35 36 36 10 10 10 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 16 16 16 45 45 45 46 46 46 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 3 4 4 12 12 12 12 4 4 4 4 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 20 21 22 1 11 1 11 21 22 21 22 8 25 26 8 25 26 8 25 26 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 13 31 32 13 31 32 13 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 14 37 38 14 37 38 14 37 38 1 2 1 2 1 2 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 18 45 46 18 45 46 18 45 46 47 48 49 47 48 49 47 48 49 136.618 -2.2176 2.0473 -136.5774 30.0111 -149.8717 -45.0533 135.0639 -155.2569 0.0177 -0.3957 154.8788 -177.3499 -55.5362 60.4275 -55.0581 66.7556 -177.2807 60.074 -178.1124 -62.1487 -178.8655 -56.9056 59.0658 58.7411 -179.299 -63.3277 -56.3948 65.5651 -178.4635 179.4968 -59.1128 58.2667 57.9207 179.3111 -63.3094 -58.5789 62.8115 -179.809 -179.0109 59.5897 -57.8279 59.247 -62.1524 -179.57 -57.2757 -178.6751 63.9073 -178.7485 -56.9488 59.2383 59.8719 -178.3284 -62.1413 -57.5563 64.2435 -179.5694 179.2661 -60.3132 58.9586 57.7178 178.1385 -62.5897 -58.9959 61.4248 -179.3035 178.9507 57.2748 -59.2804 -59.6582 178.6659 62.1107 57.7771 -63.8989 179.5459 0.1147 -179.9961 -121.2231 58.6661 121.3968 -58.714 178.9754 -58.4619 56.8347 -59.0038 63.5589 178.8556 57.0269 179.5896 -65.1138 -177.1336 -55.0315 60.032 60.1367 -177.7613 -62.6977 -54.9432 67.1588 -177.7777 176.7077 54.9759 -61.0617 54.7495 -66.9822 176.9801 -60.5601 177.7081 61.6705 -179.7208 59.1146 -58.5974 -58.1529 -179.3175 62.9705 58.3871 -62.7775 179.5105 60.3032 -60.2387 -179.9614 -178.2533 61.2048 -58.5179 -61.1619 178.2962 58.5734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 294 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= 14535 NPrTT= 71347 LenC2= 9921 LenP2D= 30703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.07D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00333 0.00336 0.00339 0.00343 0.00347 0.00351 0.00354 0.00363 0.00369 0.00378 0.00387 0.00484 0.00630 0.01196 0.02768 0.03344 0.03434 0.03436 0.03440 0.03446 0.03448 0.03449 0.03455 0.03476 0.03512 0.03544 0.03586 0.03912 0.04021 0.04463 0.04736 0.04786 0.04794 0.04796 0.04802 0.04804 0.04806 0.04809 0.04814 0.04842 0.04867 0.05212 0.05314 0.05532 0.05616 0.07876 0.08389 0.08429 0.08442 0.08451 0.08455 0.08457 0.08458 0.08463 0.08466 0.08472 0.08496 0.09450 0.12009 0.12215 0.12262 0.12274 0.12285 0.12293 0.12296 0.12297 0.12300 0.12302 0.12306 0.12319 0.12454 0.13206 0.14365 0.15997 0.16002 0.16028 0.18635 0.21136 0.21750 0.21898 0.21904 0.21909 0.21910 0.21910 0.21910 0.21916 0.21962 0.22085 0.22601 0.24043 0.26292 0.28649 0.29208 0.29231 0.29258 0.29271 0.29277 0.29325 0.29375 0.29392 0.29509 0.29876 0.30222 0.30605 0.31484 0.33804 0.33892 0.33939 0.33954 0.33959 0.33963 0.33983 0.33987 0.33993 0.34006 0.34009 0.34013 0.34016 0.34016 0.34022 0.34024 0.34030 0.34058 0.34071 0.34074 0.34089 0.34112 0.34119 0.34221 0.34272 0.34279 0.34341 0.35464 0.35854 0.35961 0.36009 0.37192 0.38005 0.45544 0.83091 RFO step: Lambda=-3.30308118D-09. 1 2 3 0.00128985 0.00000107 0.00000000 0.00000068 0.00000023 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 2.38994 2.78182 2.80108 2.65432 2.91397 2.06856 2.07221 2.07419 2.06974 2.92016 2.92027 2.09836 2.09820 2.92024 2.09801 2.09730 2.92032 2.09795 2.09817 2.91810 2.09865 2.09875 2.91832 2.09547 2.08998 2.92030 2.09823 2.09825 2.89258 2.09754 2.09177 2.92042 2.09822 2.09810 2.92056 2.09821 2.09823 2.92050 2.09821 2.09831 2.92143 2.09830 2.09829 2.91807 2.09634 2.09624 2.09104 2.09111 2.08948 2.23627 2.29589 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0.00027 0.00025 0.00029 0.00027 0.00029 0.00027 0.00006 0.00006 0.00006 0.00006 0.00006 0.00005 0.00006 0.00006 0.00006 0.00014 0.00014 0.00014 0.00014 0.00014 0.00014 0.00014 0.00014 0.00014 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00006 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00010 -0.00010 -0.00011 -0.00010 -0.00010 -0.00010 -0.00009 -0.00009 -0.00010 -0.00001 -0.00001 -0.00006 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00006 0.00002 -0.00003 0.00003 -0.00003 0.00002 -0.00002 0.00004 -0.00005 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 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0.00003 0.00010 0.00004 0.00004 0.00010 0.00005 0.00004 0.00011 0.00067 0.00044 0.00051 0.00070 0.00046 0.00054 0.00068 0.00044 0.00052 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 0.00220 0.00207 0.00243 0.00230 0.00235 0.00223 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 2.38992 2.78181 2.80103 2.65432 2.91401 2.06855 2.07220 2.07420 2.06975 2.92016 2.92026 2.09836 2.09820 2.92024 2.09801 2.09730 2.92032 2.09795 2.09817 2.91810 2.09865 2.09875 2.91836 2.09549 2.08998 2.92030 2.09823 2.09825 2.89261 2.09755 2.09173 2.92042 2.09822 2.09810 2.92056 2.09821 2.09824 2.92050 2.09821 2.09831 2.92144 2.09830 2.09829 2.91807 2.09634 2.09624 2.09104 2.09111 2.08948 2.23631 2.29595 2.02969 2.04262 2.08273 2.06301 2.01283 2.05896 2.03465 2.04804 2.08685 2.01216 1.97832 1.90822 1.90611 1.90693 1.90631 1.85383 1.97759 1.90741 1.90762 1.90838 1.90511 1.85363 1.97837 1.90624 1.90765 1.90674 1.90711 1.85358 1.97243 1.90533 1.90628 1.90535 1.91656 1.85411 1.96369 1.91277 1.92406 1.91250 1.89312 1.85442 1.97899 1.90611 1.90750 1.90652 1.90693 1.85361 1.96983 1.90486 1.94455 1.86485 1.92142 1.85276 2.11976 2.15804 2.00113 1.97855 1.90749 1.90645 1.90697 1.90670 1.85354 1.97903 1.90734 1.90627 1.90687 1.90666 1.85347 1.97884 1.90656 1.90727 1.90671 1.90675 1.85352 1.97865 1.90770 1.90835 1.90589 1.90562 1.85345 1.97213 1.90483 1.90472 1.91199 1.91236 1.85405 1.93664 1.93630 1.94755 1.87756 1.88147 1.88154 2.21760 -0.26040 0.20667 -2.30226 -0.62831 2.60885 -2.12156 1.11560 -2.57920 0.00058 0.02313 2.60291 3.13925 -1.01118 1.01055 -1.01196 1.12079 -3.14066 1.00962 -3.14081 -1.11908 -3.13454 -1.00422 1.01681 1.01595 -3.13692 -1.11588 -1.00503 1.12529 -3.13685 -3.12214 -0.99828 1.02213 1.02883 -3.13049 -1.11008 -0.99204 1.13182 -3.13096 3.13756 1.00719 -1.01372 1.00752 -1.12285 3.13942 -1.01350 3.13932 1.11840 -3.13323 -1.00082 1.03432 1.02610 -3.12468 -1.08954 -1.00006 1.13234 -3.11571 -2.99529 -0.92464 1.11571 1.15533 -3.05720 -1.01685 -0.86207 1.20858 -3.03426 -3.13664 1.01491 -1.00610 -1.00650 -3.13814 1.12404 1.01433 -1.11732 -3.13832 0.58721 -2.65232 -1.50660 1.53706 2.77200 -0.46753 3.13855 -1.01289 1.00786 -1.01270 1.11904 3.13979 1.00816 3.13990 -1.12254 -3.13730 -1.00646 1.01448 1.01389 -3.13845 -1.11752 -1.00682 1.12402 -3.13823 3.14131 1.01082 -1.01126 1.01054 -1.11994 3.14116 -1.01018 -3.14067 1.12043 -3.13936 1.01203 -1.00717 -1.00787 -3.13966 1.12433 1.01169 -1.12010 -3.13930 1.04793 -1.03823 -3.13667 -3.10747 1.08955 -1.00889 -1.07997 3.11705 1.01861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.007514 0.001290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.699195e-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 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 3 4 12 4 19 20 21 22 6 7 23 24 8 25 26 10 27 28 9 29 30 11 33 34 13 31 32 12 35 36 14 37 38 15 39 40 16 41 42 17 43 44 18 45 46 47 48 49 1.2647 1.4721 1.4823 1.4046 1.542 1.0946 1.0966 1.0976 1.0953 1.5453 1.5453 1.1104 1.1103 1.5453 1.1102 1.1098 1.5454 1.1102 1.1103 1.5442 1.1106 1.1106 1.5443 1.1089 1.106 1.5454 1.1103 1.1103 1.5307 1.11 1.1069 1.5454 1.1103 1.1103 1.5455 1.1103 1.1103 1.5455 1.1103 1.1104 1.546 1.1104 1.1104 1.5442 1.1093 1.1093 1.1065 1.1066 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 2 2 4 4 19 2 2 3 3 21 6 6 6 7 7 23 5 5 5 8 8 25 5 5 5 10 10 27 6 6 6 9 9 29 8 8 8 11 11 33 7 7 7 13 13 31 9 9 9 12 12 35 1 1 2 10 10 10 14 14 37 13 13 13 15 15 39 14 14 14 16 16 41 15 15 15 17 17 43 16 16 16 18 18 45 17 17 17 47 47 48 2 2 3 3 3 3 3 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 12 12 19 20 19 20 20 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 11 33 34 33 34 34 13 31 32 31 32 32 12 35 36 35 36 36 2 11 11 14 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 17 43 44 43 44 44 18 45 46 45 46 46 47 48 49 48 49 49 128.1286 131.5447 116.2913 117.0357 119.3296 118.2039 115.3257 117.9706 116.5745 117.3472 119.5664 115.2879 113.3491 109.3338 109.2119 109.2589 109.2227 106.2167 113.3082 109.2867 109.2978 109.3419 109.1549 106.2054 113.3526 109.2187 109.3001 109.2484 109.2696 106.2025 113.0121 109.1668 109.2216 109.1696 109.8104 106.2327 112.5098 109.5956 110.2385 109.578 108.4724 106.247 113.388 109.2123 109.2918 109.2353 109.2591 106.2033 112.8663 109.1465 111.4097 106.8539 110.0836 106.1515 121.4523 123.6494 114.6551 113.3623 109.2913 109.2311 109.2607 109.2459 106.1998 113.39 109.2821 109.2218 109.2559 109.2431 106.1961 113.3795 109.2376 109.2785 109.2467 109.2484 106.1993 113.3684 109.3035 109.3398 109.1992 109.1846 106.1947 112.9954 109.1388 109.1322 109.5487 109.5702 106.2292 110.9618 110.9416 111.5863 107.5761 107.7999 107.8042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 12 3 3 4 4 19 19 20 20 7 7 7 23 23 23 24 24 24 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 8 8 8 33 33 33 34 34 34 7 7 7 31 31 31 32 32 32 9 9 35 35 36 36 10 10 10 37 37 37 38 38 38 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 16 16 16 45 45 45 46 46 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 3 4 4 12 12 12 12 4 4 4 4 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 20 21 22 1 11 1 11 21 22 21 22 8 25 26 8 25 26 8 25 26 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 13 31 32 13 31 32 13 31 32 11 33 34 11 33 34 11 33 34 12 35 36 12 35 36 12 35 36 14 37 38 14 37 38 14 37 38 1 2 1 2 1 2 15 39 40 15 39 40 15 39 40 16 41 42 16 41 42 16 41 42 17 43 44 17 43 44 17 43 44 18 45 46 18 45 46 18 45 46 47 48 49 47 48 49 47 48 127.0649 -14.9126 11.8339 -131.9151 -36.0095 149.4584 -121.5592 63.9087 -147.7775 0.0351 1.3233 149.136 179.8604 -57.9418 57.8949 -57.9861 64.2117 -179.9517 57.8424 -179.9598 -64.1232 -179.5912 -57.5327 58.2638 58.2137 -179.7278 -63.9313 -57.5792 64.4793 -179.7241 -178.8805 -57.1907 58.5696 58.9524 -179.3578 -63.5975 -56.8353 64.8546 -179.3852 179.7678 57.7068 -58.0825 57.7259 -64.3351 179.8756 -58.0702 179.8688 64.0795 -179.5229 -57.3447 59.2562 58.7888 -179.033 -62.432 -57.3021 64.8761 -178.5229 -171.6563 -53.0033 63.8959 66.1555 -175.1915 -58.2922 -49.4318 69.2212 -173.8796 -179.7149 58.1513 -57.6441 -57.6668 -179.8005 64.4041 58.1172 -64.0165 -179.8119 33.5185 -152.0853 -86.4611 87.9351 158.6888 -26.915 179.8248 -58.0353 57.7453 -58.0244 64.1155 179.8961 57.7622 179.9021 -64.3173 -179.7586 -57.6702 58.121 58.0869 -179.8247 -64.0335 -57.691 64.3974 -179.8114 179.9829 57.9151 -57.9416 57.8996 -64.1682 179.9751 -57.88 -179.9478 64.1955 -179.8751 57.9819 -57.7092 -57.7492 -179.8923 64.4166 57.9631 -64.18 -179.8711 60.0453 -59.483 -179.7147 -178.0417 62.43 -57.8017 -61.8747 178.5969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:18,17,16,15,14,13,10,7,5,6,8,9,11,3,4,12,2,1/E:(14,15)/CRV:16.3,18.1/rA:49O1NCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;;s5;s5;s6;s8;s7;s9;s1s2s11;s10;s13;s14;s15;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s9;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.334854 0.000000 2.943557 1.433178 0.000000 3.008009 1.433267 1.476755 0.000000 6.571869 7.496751 8.748859 8.645867 0.000000 5.094564 6.234602 7.433794 7.354366 1.532199 0.000000 7.635713 8.819284 10.028925 9.925148 1.531942 2.597392 0.000000 4.248456 4.937353 6.206394 6.116474 2.562461 1.530528 3.955544 0.000000 2.722414 3.733865 4.917486 4.864315 3.911631 2.526975 5.123809 1.532382 0.000000 9.048536 10.057848 11.306490 11.190712 2.561776 3.955729 1.530572 5.123083 6.445431 0.000000 2.390934 2.396644 3.701979 3.629650 5.103721 3.894536 6.454815 2.542158 1.525483 7.664620 0.000000 1.228656 1.386103 2.468908 2.469081 6.380778 5.023334 7.619331 3.870377 2.496833 8.929773 1.504885 0.000000 10.132182 11.336582 12.551549 12.434046 3.908278 5.121331 2.523940 6.442272 7.647586 1.530490 8.963356 10.142624 0.000000 11.540259 12.614567 13.859954 13.731245 5.120412 6.470347 3.907067 7.682025 8.982538 2.559995 10.222754 11.473186 1.531583 0.000000 12.710930 13.927975 15.146443 15.019410 6.469947 7.717073 5.119682 9.021350 10.243228 3.953771 11.550257 12.737933 2.595742 1.532575 0.000000 14.100147 15.210213 16.451230 16.321701 7.715649 9.050587 6.467837 10.277513 11.569475 5.154717 12.818478 14.062608 3.976737 2.595819 1.531692 0.000000 15.250315 16.483446 17.697780 17.576609 9.014733 10.271213 7.674239 11.571142 12.797901 6.477563 14.103504 15.293036 5.151040 3.950862 2.557701 1.528747 0.000000 16.590761 17.727011 18.961963 18.838446 10.231688 11.557362 8.968444 12.793821 14.079572 7.670967 15.335180 16.574352 6.459395 5.113592 3.899272 2.518499 1.521111 0.000000 3.913153 2.107989 1.080138 2.213640 9.304471 8.070811 10.643318 6.764243 5.603163 11.855069 4.283044 3.287420 13.152459 14.411666 15.738058 16.999885 18.280993 19.506709 0.000000 2.672477 2.135715 1.080256 2.214876 8.862862 7.468192 10.045784 6.391976 4.992574 11.390699 4.029841 2.648247 12.558094 13.919701 15.146002 16.494175 17.685588 18.990240 1.841079 0.000000 2.787642 2.132347 2.215128 1.080400 8.681408 7.325700 9.861025 6.235278 4.896180 11.186478 3.909538 2.643019 12.349574 13.692758 14.921048 16.265555 17.470696 18.771794 3.129987 2.531996 0.000000 3.995805 2.108017 2.214030 1.079959 9.137652 7.944733 10.474897 6.622066 5.522667 11.664940 4.175343 3.287311 12.959403 14.198609 15.527648 16.784202 18.079159 19.300161 2.528898 3.129200 1.841971 0.000000 6.850264 7.557940 8.892062 8.635256 1.097430 2.150595 2.147881 2.757023 4.178871 2.781527 5.192073 6.538151 4.187597 5.235198 6.641744 7.799634 9.156330 10.308556 9.434084 9.120126 8.680325 9.015869 0.000000 6.883088 7.618785 8.831318 8.867388 1.097492 2.149215 2.151574 2.794159 4.206815 2.767787 5.245007 6.586501 4.191253 5.238546 6.645781 7.787820 9.132434 10.274981 9.278168 8.970212 9.024704 9.336460 1.756264 0.000000 5.028466 6.377881 7.579068 7.341645 2.152418 1.097101 2.807945 2.156443 2.742307 4.241146 4.160521 5.113885 5.225265 6.635031 7.782011 9.171623 10.325308 11.659733 8.323896 7.577594 7.159194 7.950637 2.510930 3.051445 0.000000 5.051974 6.407600 7.468630 7.575373 2.154008 1.096943 2.846576 2.159447 2.751268 4.255070 4.181100 5.139979 5.265756 6.667374 7.823337 9.193831 10.342427 11.663709 8.102320 7.364728 7.543087 8.269784 3.053252 2.479808 1.760687 0.000000 7.618210 8.965375 10.078578 10.108923 2.153521 2.819650 1.097033 4.256489 5.251883 2.157352 6.653539 7.714881 2.750984 4.189182 5.235086 6.632683 7.730380 9.072384 10.696119 9.990071 10.036123 10.744525 3.051523 2.505396 3.108258 2.627603 0.000000 7.606824 8.923966 10.143990 9.917190 2.152480 2.834578 1.096999 4.238547 5.242803 2.158986 6.620690 7.686771 2.737206 4.169698 5.219675 6.632270 7.748003 9.096774 10.841547 10.140240 9.741557 10.475523 2.484755 3.053311 2.601763 3.194269 1.760736 0.000000 4.701798 5.094004 6.298793 6.399279 2.803208 2.161487 4.255624 1.096507 2.163351 5.248991 2.786212 4.178806 6.640529 7.782562 9.171494 10.353893 11.686801 12.851147 6.703207 6.521815 6.681402 6.863880 3.084216 2.587187 3.063575 2.507038 4.471586 4.778327 0.000000 4.687733 5.067988 6.441019 6.131574 2.794964 2.160134 4.222726 1.096635 2.162588 5.228829 2.767116 4.158386 6.599896 7.745432 9.127100 10.324504 11.662267 12.837772 6.980928 6.773162 6.255134 6.485811 2.538179 3.133620 2.505189 3.064760 4.764942 4.397010 1.765549 0.000000 9.276581 10.156035 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8.024646 7.828335 2.530596 3.097828 1.772248 0.000000 10.521576 11.542403 12.650867 11.958127 4.257062 5.289049 2.814267 6.696739 7.830697 2.180524 9.202988 10.387481 1.110329 2.180185 2.812975 4.256364 5.286903 6.691084 13.644187 12.546170 11.374413 12.537274 4.451023 4.787719 5.174831 5.466790 3.136152 2.587827 7.038997 6.824668 3.095768 2.534884 7.758561 7.972157 9.415834 9.360714 0.000000 10.337762 11.579210 12.754032 12.201014 4.250993 5.278475 2.809330 6.685691 7.811105 2.179697 9.186730 10.330499 1.110266 2.179946 2.810667 4.252238 5.282308 6.684980 13.688522 12.672453 11.748527 12.802656 4.787962 4.441590 5.459567 5.158362 2.579188 3.133704 6.802824 7.043804 2.536232 3.095388 7.934903 7.748146 9.244422 9.521672 1.775774 0.000000 12.050472 12.800917 14.031609 13.176601 5.286800 6.696368 4.256434 7.831885 9.212040 2.812778 10.382445 11.741316 2.180458 1.110324 2.180186 2.813234 4.255747 5.279359 14.970025 14.095579 12.664197 13.585505 5.173604 5.459308 6.826334 7.044169 4.788223 4.451658 7.939382 7.761995 3.133253 2.586271 9.316754 9.480782 10.407990 10.414502 2.535491 3.095763 0.000000 11.887737 12.831214 14.121909 13.394516 5.279075 6.685455 4.250965 7.819530 9.192685 2.809566 10.365095 11.688142 2.179686 1.110338 2.180030 2.809942 4.253311 5.274660 15.007588 14.205509 12.998477 13.827744 5.463188 5.155271 7.042388 6.805268 4.441600 4.787950 7.727647 7.952319 2.578524 3.134871 9.461622 9.290667 10.250073 10.556382 3.095415 2.535718 1.775784 0.000000 12.916401 14.137233 15.315040 14.718867 6.687561 7.821637 5.280482 9.201748 10.374026 4.251822 11.731122 12.902838 2.809859 2.179947 1.110322 2.180035 2.811696 4.250191 16.255871 15.229263 14.234214 15.290756 7.044073 6.806839 7.948244 7.738313 5.159180 5.462561 9.282066 9.469173 4.443188 4.788036 10.471793 10.327936 11.762307 12.016562 3.133649 2.580004 3.095553 2.536555 0.000000 13.070606 14.113541 15.235849 14.524566 6.696947 7.834904 5.288758 9.215762 10.395145 4.256679 11.750085 12.954984 2.814050 2.180519 1.110379 2.180099 2.811593 4.251436 16.225142 15.131115 13.933463 15.075465 6.824733 7.042624 7.761805 7.953461 5.464718 5.174842 9.462181 9.313084 4.788320 4.450185 10.345360 10.503476 11.903469 11.895521 2.587027 3.136295 2.534901 3.095871 1.775852 0.000000 14.421907 15.400114 16.675318 15.936131 7.824496 9.204157 6.689986 10.384205 11.740052 5.283043 12.937636 14.251334 4.253938 2.812649 2.180809 1.110374 2.179891 2.802018 17.574311 16.729875 15.502326 16.367063 7.953567 7.737553 9.470081 9.288332 6.809553 7.046419 10.309893 10.489011 5.160834 5.466081 11.956089 11.817290 12.832288 13.111622 4.790026 4.444308 3.137993 2.582322 2.536020 3.096156 0.000000 14.560656 15.378789 16.603066 15.757261 7.832917 9.215890 6.696986 10.397028 11.759168 5.287336 12.955239 14.299006 4.257185 2.813426 2.181274 1.110366 2.179695 2.803466 17.546328 16.641069 15.227075 16.166486 7.760324 7.946100 9.314655 9.468811 7.044365 6.826317 10.472700 10.348682 5.461081 5.173018 11.845996 11.971486 12.962166 13.001161 4.452223 4.789227 2.586760 3.133631 3.096414 2.536798 1.775830 0.000000 15.626190 16.684066 17.816146 17.092222 9.211475 10.395279 7.830283 11.758517 12.962840 6.692278 14.305778 15.523230 5.284255 4.252712 2.810380 2.178335 1.109335 2.182081 18.802336 17.711534 16.496615 17.622912 9.307401 9.462408 10.343602 10.482557 7.948124 7.756678 11.947953 11.838464 7.039990 6.818726 12.927015 13.050579 14.420000 14.443504 5.168879 5.461504 4.445439 4.785730 3.134164 2.581856 3.093645 2.532641 0.000000 15.494978 16.701922 17.881529 17.255408 9.202713 10.382975 7.822382 11.745517 12.943608 6.687400 14.288141 15.477465 5.279714 4.250994 2.808123 2.178210 1.109283 2.182319 18.826568 17.792832 16.749033 17.805406 9.467657 9.286731 10.481588 10.317822 7.738725 7.948776 11.804132 11.959762 6.808731 7.042358 13.025840 12.907318 14.301914 14.541370 5.460090 5.159562 4.786350 4.443890 2.579560 3.130452 2.534352 3.093397 1.774534 0.000000 17.004054 18.008250 19.271586 18.525068 10.423573 11.785001 9.241617 12.991321 14.334633 7.862510 15.548844 16.855088 6.724939 5.319601 4.284910 2.845391 2.198052 1.106530 20.180228 19.304031 18.064270 18.954649 10.525093 10.355240 11.996826 11.847005 9.324550 9.505338 12.927541 13.080038 7.778557 7.990714 14.515810 14.397198 15.449969 15.711980 7.077864 6.843002 5.502779 5.200071 4.472019 4.816018 2.617768 3.169289 3.108287 2.546648 0.000000 17.119827 17.986241 19.205471 18.366774 10.425960 11.791033 9.243667 12.997723 14.347114 7.861339 15.559709 16.892291 6.724210 5.315753 4.282945 2.840710 2.197824 1.106568 20.152261 19.223996 17.823779 18.776447 10.374399 10.508258 11.871249 11.987229 9.496066 9.340147 13.054054 12.962730 7.977166 7.787108 14.421999 14.521936 15.554264 15.615166 6.850751 7.071407 5.200854 5.490950 4.813233 4.474422 3.159681 2.614097 2.549700 3.108393 1.785609 0.000000 17.764141 18.822224 20.017298 19.284013 11.251205 12.527562 9.945825 13.829760 15.103300 8.673757 16.395705 17.655239 7.363722 6.100462 4.782346 3.540649 2.205306 1.105703 20.970495 19.967954 18.744698 19.767906 11.349652 11.333977 12.597176 12.582129 10.017666 10.028525 13.888559 13.915913 8.787396 8.795674 15.167043 15.163337 16.401988 16.548951 7.469696 7.464839 6.268497 6.265908 4.940459 4.939605 3.820290 3.818870 2.529214 2.533065 1.787461 1.787540 0.000000 2.7203818 0.0526418 0.0522702 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= 211 213 214 214 215 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 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= 71347 LenC2= 9883 LenP2D= 30525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.11D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 211 211 212 213 214 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -756.636787414220 -756.827085765025 -0.190298350805 -757.045059451786 -0.217973686761 -756.072253222978 0.972806228807 -757.049821611492 -0.977568388514 -757.159623324113 -0.109801712621 -757.160165381326 -0.000542057213 -757.160245076650 -0.000079695324 -757.160446288785 -0.000201212135 -757.160446700436 -0.000000411651 -757.160446773559 -0.000000073123 -757.160447134124 -0.000000360565 -757.160447187505 -0.000000053381 -757.160447187920 -0.000000000415 -757.160447187940 -0.000000000020 -757.160447188 15 7.544286559995e+02 -4.121821010467e+03 1.429173330444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197244 IEndB= 197244 NGot= 402653184 MDV= 402531387 LenX= 402531387 LenY= 402472382 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. -3.34096255e-01 5.71546700e-01 -9.29722632e-02 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009414923 -0.047622502 0.001728033 0.031327780 0.052248434 0.013529187 -0.026389971 -0.015158991 0.027335322 -0.021542033 -0.002974200 -0.036110350 -0.000133224 0.003555456 0.000354058 0.006587539 0.001197621 -0.000577780 -0.006766620 0.001423799 0.000989958 -0.000319507 -0.006349029 0.000099743 0.006056077 0.005246454 -0.000357200 -0.000278683 -0.006420044 -0.001264804 0.009683378 -0.011374507 -0.000152368 0.033732511 0.023971735 -0.000572228 0.006988196 0.001293365 -0.000451190 0.003674000 0.005703235 0.000686639 -0.003991950 -0.005656625 0.000431269 -0.007806959 -0.001257819 0.000002726 -0.002518121 0.003508006 -0.000484888 0.005854303 -0.002187592 -0.000071049 -0.007650702 0.003778269 0.007110665 -0.005839362 -0.011713288 0.002577901 -0.005274866 -0.010657083 -0.006499361 -0.007280280 0.005054119 -0.008248764 -0.000161622 0.006323524 -0.006058148 0.000471685 0.005748783 0.006523278 -0.001071565 -0.005737025 -0.006124644 -0.001043144 -0.005863608 0.005886034 0.000804068 -0.006248709 0.005672112 0.000706719 -0.005329799 -0.006459022 0.000535788 0.005938838 0.006211839 0.000621006 0.005982708 -0.006039372 0.000275311 0.005140838 0.006418657 0.000000579 0.006116387 -0.005575972 -0.000692121 -0.004569856 -0.003684380 -0.001001783 -0.004518317 0.003645963 -0.003038208 0.007387713 0.003106128 -0.002580152 0.008006860 -0.003479941 -0.001377862 -0.005383910 -0.006395210 -0.000534873 -0.006144278 0.005763186 -0.000549536 0.006591445 -0.005936101 0.000177768 0.005839105 0.006658064 0.000245859 -0.006696818 0.005826814 0.000223924 -0.005709405 -0.006816024 0.000725868 0.005512741 0.006508261 0.001495364 0.006100593 -0.005796736 -0.001045194 -0.005604575 -0.005908820 -0.001641367 -0.005969069 0.005285242 0.000768061 0.004640145 0.005609624 0.001187303 0.005121869 -0.005053221 0.007801543 -0.002284993 0.000156869 0.052248434 0.009982635 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -757.193944654106 -757.193988101197 -0.000043447091 -757.194333892112 -0.000345790915 -757.194333655304 0.000000236809 -757.194334862276 -0.000001206973 -757.194334820153 0.000000042123 -757.194334963184 -0.000000143031 -757.194334963694 -0.000000000510 -757.194334963749 -0.000000000055 -757.194334963731 0.000000000018 -757.194334964 10 7.530923085722e+02 -4.090575752877e+03 1.414385808609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197244 IEndB= 197244 NGot= 402653184 MDV= 402531387 LenX= 402531387 LenY= 402472382 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13254 0.85917 0.97629 0.85510 1.31398 1.02642 1.03119 0.45412 0.26620 0.32003 1.15945 0.83075 0.84813 0.73912 0.95099 1.09173 0.97591 0.05811 0.30561 0.15254 1.17430 0.81434 0.75258 0.59699 0.85498 0.93024 0.85452 0.12096 0.15929 0.12783 1.17432 0.81436 0.75179 0.60868 0.88720 0.94147 0.80596 0.17728 0.17591 0.08389 1.17431 0.81421 0.72344 0.61896 0.85962 0.87752 0.91377 0.05003 0.14402 0.20876 1.17431 0.81421 0.72338 0.61998 0.85808 0.87795 0.91587 0.04804 0.14099 0.21267 1.17431 0.81421 0.72343 0.61923 0.85913 0.87760 0.91434 0.04987 0.14263 0.21149 1.17431 0.81422 0.72320 0.62072 0.86026 0.87819 0.91347 0.04777 0.14422 0.19676 1.17429 0.81424 0.72344 0.61958 0.84426 0.88206 0.93256 0.03807 0.11980 0.22589 1.17431 0.81421 0.72345 0.61890 0.85954 0.87745 0.91376 0.05010 0.14371 0.21021 1.17426 0.81417 0.72601 0.64708 0.86242 0.89250 0.92391 0.08558 0.15760 0.21703 1.17462 0.81402 0.79308 0.31044 0.87339 0.81031 0.77249 0.08889 0.08902 0.13139 1.17431 0.81421 0.72351 0.61880 0.85937 0.87751 0.91400 0.04978 0.14324 0.21025 1.17431 0.81421 0.72358 0.61842 0.85940 0.87739 0.91383 0.04935 0.14381 0.20755 1.17431 0.81422 0.72386 0.61777 0.85961 0.87742 0.91384 0.04669 0.14357 0.20168 1.17432 0.81423 0.72488 0.61170 0.85875 0.87669 0.91349 0.04034 0.13940 0.19948 1.17431 0.81428 0.72449 0.60698 0.85285 0.87942 0.91621 0.04722 0.14270 0.19833 1.17427 0.81436 0.72500 0.68404 0.88301 0.89971 0.91557 0.16747 0.19979 0.23357 0.51366 0.24279 0.51017 0.23670 0.51225 0.25008 0.51371 0.24491 0.51399 0.29405 0.51386 0.29234 0.51381 0.29254 0.51356 0.28831 0.51384 0.29133 0.51393 0.29258 0.51345 0.29594 0.51426 0.29544 0.51390 0.29271 0.51398 0.29316 0.51379 0.28781 0.51039 0.25355 0.50646 0.25460 0.51220 0.26814 0.51391 0.29316 0.51386 0.29280 0.51385 0.29458 0.51380 0.29450 0.51367 0.29683 0.51368 0.29706 0.51355 0.29890 0.51359 0.29906 0.51420 0.29119 0.51420 0.29086 0.51097 0.27933 0.51097 0.27964 0.51144 0.27372 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.235049 -0.112348 -0.386037 -0.420860 -0.384639 -0.385493 -0.386250 -0.373129 -0.374199 -0.385635 -0.500566 0.142349 -0.384980 -0.381845 -0.372962 -0.353285 -0.356806 -0.696764 0.243551 0.253133 0.237668 0.241384 0.191958 0.193795 0.193645 0.198131 0.194835 0.193489 0.190611 0.190305 0.193390 0.192866 0.198402 0.236055 0.238936 0.219658 0.192930 0.193336 0.191565 0.191700 0.189502 0.189256 0.187553 0.187356 0.194613 0.194944 0.209703 0.209390 0.214838 0.00000 -1.91441868e-01 7.13966643e-01 -1.25302332e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4866 1.8147 -3.1849 3.6978 -104.9767 -118.0101 -115.6208 -11.5470 22.5593 3.2549 7.8925 -5.1409 -2.7516 -11.5470 22.5593 3.2549 -308.9518 -2.6313 -34.8115 -22.5129 55.8302 -158.8949 -8.1181 5.9547 -16.4796 -18.0789 -24396.9204 -436.8474 -389.9953 -447.9984 1214.8561 -10.4390 42.7084 247.7900 47.1069 -4509.3528 -4505.9878 -131.5800 110.9566 119.9381 -40.5362 0 -757.194335 3.692E-9 5.32E-6 5.8678916,-3.8221232,-2.0457684,-8.5849141,16.7722531,2.419943 C01 [X(C16H31N1O1)] -0.1914419 0.7139666 -1.2530233 @ -0.000002359 0.000017942 -0.000004572 -0.000008289 0.000006598 -0.000025296 -0.000007889 -0.000002570 0.000000321 0.000006283 0.000001623 0.000008721 0.000002252 -0.000000193 -0.000001679 0.000001666 0.000000368 -0.000000231 -0.000005146 0.000000399 0.000001258 0.000000081 0.000002453 -0.000004388 0.000000851 0.000001825 0.000005758 0.000001103 0.000002804 -0.000000001 0.000016624 0.000008411 -0.000019754 -0.000002298 -0.000031491 0.000005294 0.000001926 -0.000000570 0.000002148 0.000001663 -0.000000711 0.000001862 -0.000001934 0.000000431 0.000003910 -0.000000835 0.000000262 0.000003963 0.000000047 -0.000002431 0.000005973 0.000001930 0.000000563 0.000003486 -0.000000490 -0.000001415 -0.000005111 0.000001808 0.000000884 -0.000000167 0.000002444 -0.000007774 -0.000004605 0.000001528 -0.000002799 -0.000011570 -0.000000270 -0.000000728 -0.000003656 -0.000000916 0.000002918 -0.000002582 0.000000064 -0.000002875 0.000001280 -0.000001415 0.000002750 0.000001728 0.000000686 0.000001760 0.000003435 0.000000693 -0.000002539 0.000002643 -0.000001016 0.000002326 -0.000004328 0.000001840 0.000000071 -0.000005415 -0.000001242 0.000002295 -0.000000828 0.000000632 -0.000002443 -0.000002173 -0.000000031 0.000001281 -0.000002024 -0.000006453 0.000002666 -0.000001227 -0.000001095 0.000005420 -0.000003084 -0.000001969 -0.000001002 -0.000000303 -0.000000297 -0.000002590 0.000004118 -0.000000209 0.000001575 0.000005195 0.000000703 -0.000002211 -0.000000286 -0.000001237 0.000003382 0.000000266 0.000000120 0.000000410 0.000006092 0.000000690 -0.000003060 0.000005645 -0.000000831 0.000002666 0.000001887 0.000001139 -0.000002503 0.000001089 0.000000134 -0.000002456 0.000006672 -0.000000314 0.000000667 0.000007528 -0.000001598 0.000002130 0.000003564 0.000000870 -0.000003202 0.000002362 0.000000354 -0.000001315 0.000007086 222.1772999999999 AuxInfo=1/0/N:18,17,16,15,14,13,10,7,5,6,8,9,11,3,4,12,2,1/E:(14,15)/CRV:16.3,18.1/rA:49O1NCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;;s5;s5;s6;s8;s7;s9;s1s2s11;s10;s13;s14;s15;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s9;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000044323 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C16H31NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:18,17,16,15,14,13,10,7,5,6,8,9,11,3,4,12,2,1/E:(14,15)/CRV:16.3,18.1/rA:49O1NCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;;s5;s5;s6;s8;s7;s9;s1s2s11;s10;s13;s14;s15;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s9;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1565.inp" -scrdir="/scratch/" chk=000044323-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 000044323 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 2 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 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| 0.000086 0.000030 0.102864 0.024384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.322972e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1165.9033140173 242 556 242 71 71 IExCor= 1009 DFT=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 0 222.1772999999999 AuxInfo=1/0/N:18,17,16,15,14,13,10,7,5,6,8,9,11,3,4,12,2,1/E:(14,15)/CRV:16.3,18.1/rA:49O1NCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;;s5;s5;s6;s8;s7;s9;s1s2s11;s10;s13;s14;s15;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s9;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329424 0.000000 3.053671 1.472076 0.000000 3.596558 1.482269 1.542007 0.000000 6.795826 7.592524 8.854052 8.141259 0.000000 5.361841 6.323524 7.514871 6.932815 1.545282 0.000000 7.883160 8.896002 10.084889 9.441412 1.545341 2.582411 0.000000 4.411204 5.017224 6.312438 5.647262 2.581791 1.545324 3.965184 0.000000 2.941596 3.774278 4.969004 4.526911 3.960740 2.576481 5.158795 1.544189 0.000000 9.285921 10.172300 11.415509 10.680007 2.582532 3.965625 1.545364 5.164306 6.506282 0.000000 2.467353 2.471783 3.842600 3.311544 5.149904 3.952425 6.497685 2.568139 1.544309 7.732376 0.000000 1.264700 1.404609 2.587129 2.632801 6.476362 5.134912 7.715181 3.931934 2.562224 9.042416 1.530687 0.000000 10.433568 11.473976 12.661626 11.984282 3.966071 5.165453 2.583066 6.511668 7.741733 1.545354 9.064498 10.296748 0.000000 11.815041 12.753691 13.985725 13.237538 5.165247 6.512134 3.966236 7.746987 9.072991 2.582731 10.314999 11.615737 1.545419 0.000000 12.996226 14.054168 15.241272 14.542759 6.512763 7.748665 5.166315 9.078884 10.324842 3.966368 11.638539 12.878822 2.583261 1.545496 0.000000 14.362973 15.336104 16.560738 15.804740 7.748351 9.079564 6.513162 10.330047 11.647165 5.165861 12.897993 14.192675 3.966614 2.583141 1.545461 0.000000 15.565323 16.635501 17.822315 17.109402 9.080242 10.331972 7.749657 11.653276 12.908057 6.513380 14.215989 15.461242 5.166618 3.966920 2.583361 1.545956 0.000000 16.915773 17.912472 19.132050 18.370356 10.325059 11.648059 9.074859 12.906715 14.218596 7.742593 15.474599 16.765394 6.508033 5.159883 3.961846 2.576749 1.544176 0.000000 3.753159 2.189225 1.094633 2.286834 9.763205 8.451783 11.030996 7.193901 5.884096 12.338989 4.654231 3.386299 13.612551 14.917693 16.195019 17.498212 18.777910 20.073295 0.000000 2.969392 2.199306 1.096564 2.275636 8.951965 7.527489 10.066698 6.492276 5.043348 11.467523 4.199977 2.853421 12.625388 14.008733 15.193300 16.563845 17.766055 19.121062 1.851375 0.000000 3.863161 2.219917 2.266622 1.097615 7.762528 6.549639 8.985197 5.395748 4.313197 10.237899 3.383183 2.937141 11.489161 12.758557 14.024002 15.301991 16.574834 17.851157 3.178732 2.564590 0.000000 4.496176 2.202106 2.289998 1.095261 8.644726 7.558932 10.016159 6.183323 5.242763 11.163711 3.899812 3.445648 12.526872 13.708266 15.063568 16.266405 17.614602 18.824992 2.618630 3.191466 1.852407 0.000000 7.186802 7.660678 8.915483 8.030656 1.110405 2.181068 2.180149 2.812073 4.257090 2.813597 5.272026 6.687903 4.256493 5.287857 6.696709 7.833946 9.215972 10.391794 9.832500 9.076275 7.594912 8.437994 0.000000 6.934990 7.734693 9.079821 8.405746 1.110318 2.179423 2.179614 2.808994 4.242633 2.808027 5.263497 6.618799 4.250158 5.277641 6.685803 7.819814 9.201816 10.375090 9.912146 9.268978 8.162051 8.844130 1.776073 0.000000 5.515398 6.433690 7.483721 6.875621 2.180319 1.110218 2.811696 2.181071 2.813440 4.256075 4.245912 5.299683 5.286968 6.696456 7.833709 9.216241 10.399081 11.758383 8.490113 7.380165 6.334343 7.565610 2.537167 3.095346 0.000000 5.185316 6.523008 7.680261 7.311293 2.180184 1.109843 2.811356 2.178367 2.793721 4.251654 4.236665 5.213959 5.281350 6.687480 7.823662 9.203250 10.385707 11.742602 8.583644 7.617701 7.005393 8.016812 3.096307 2.534670 1.775411 0.000000 7.760626 9.035781 10.205157 9.719404 2.179467 2.807432 1.110190 4.249718 5.267302 2.179873 6.671687 7.764790 2.810214 4.251537 5.281074 6.688005 7.824211 9.199354 11.129018 10.130265 9.318944 10.363169 3.095245 2.536309 3.129763 2.579208 0.000000 7.993519 8.978620 10.065914 9.402903 2.180609 2.814478 1.110305 4.256370 5.285287 2.180233 6.683920 7.830192 2.813284 4.256666 5.288146 6.697145 7.834107 9.210947 11.064625 9.961610 8.832720 10.024113 2.534439 3.095682 2.587037 3.139237 1.775724 0.000000 4.636077 5.239722 6.635263 6.029703 2.803295 2.179051 4.246771 1.110556 2.178094 5.272307 2.799131 4.174017 6.681119 7.813635 9.195824 10.374856 11.739953 12.937777 7.404812 6.933299 5.962541 6.465188 3.125315 2.572414 3.095654 2.537019 4.440080 4.784853 0.000000 4.984753 5.111599 6.389114 5.477241 2.814981 2.179802 4.256314 1.110609 2.186419 5.289302 2.797454 4.263228 6.697224 7.835290 9.217022 10.400607 11.764966 12.966478 7.279408 6.652408 5.140827 5.882776 2.588422 3.140049 2.532285 3.094167 4.787409 4.448739 1.776612 0.000000 9.383127 10.273974 11.586536 10.878373 2.808874 4.249451 2.179514 5.277548 6.677124 1.110338 7.803877 9.140044 2.179804 2.809147 4.251474 5.279727 6.688466 7.816006 12.452110 11.711677 10.539663 11.314374 3.135259 2.576762 4.786565 4.439931 2.535645 3.095347 5.149163 5.465772 0.000000 9.579782 10.227468 11.467646 10.600317 2.813068 4.256978 2.180551 5.286573 6.694646 1.110345 7.818101 9.199186 2.180119 2.813050 4.256025 5.287346 6.695847 7.825694 12.398263 11.569364 10.115894 11.008662 2.587348 3.132458 4.453017 4.789241 3.095784 2.535472 5.453138 5.175760 1.775884 0.000000 3.187442 3.948002 4.912284 4.438029 4.254441 2.803971 5.280065 2.182357 1.108877 6.693575 2.182234 2.862324 7.827570 9.212763 10.393780 11.760733 12.967222 14.315908 5.929924 4.806962 3.980093 5.256038 4.462207 4.782699 2.584202 3.107292 5.442963 5.170981 3.095935 2.551795 7.036866 6.831657 0.000000 2.608089 4.092070 5.211665 5.083162 4.262581 2.827761 5.295610 2.188439 1.105970 6.698347 2.165729 2.713480 7.836414 9.213467 10.397250 11.757561 12.966572 14.309785 6.064047 5.179034 4.979756 5.875159 4.802084 4.442072 3.165533 2.590169 5.169178 5.488412 2.533840 3.104993 6.809213 7.057571 1.771726 0.000000 2.935651 2.933658 4.394045 3.933567 5.218107 4.211421 6.636846 2.753533 2.177462 7.758456 1.109970 2.135471 9.147632 10.318770 11.689117 12.887658 14.245348 15.454345 5.019518 4.903668 4.223068 4.322350 5.381851 5.095156 4.753235 4.427031 6.773886 6.996590 2.523358 3.049399 7.671679 7.872977 3.093938 2.553732 0.000000 3.323971 2.564629 3.859597 2.904665 5.351377 4.300405 6.749495 2.872742 2.204121 7.898632 1.106917 2.175296 9.273290 10.464390 11.823599 13.037887 14.386163 15.608094 4.687966 4.328706 2.844152 3.317860 5.241169 5.541883 4.473241 4.822893 7.091224 6.863757 3.219580 2.653180 8.024647 7.828335 2.530595 3.097828 1.772248 0.000000 10.521575 11.542403 12.650866 11.958127 4.257062 5.289049 2.814266 6.696739 7.830697 2.180523 9.202987 10.387480 1.110329 2.180185 2.812976 4.256365 5.286903 6.691084 13.644186 12.546170 11.374413 12.537274 4.451023 4.787719 5.174831 5.466789 3.136151 2.587827 7.038996 6.824668 3.095767 2.534883 7.758561 7.972157 9.415833 9.360714 0.000000 10.337762 11.579210 12.754031 12.201014 4.250994 5.278474 2.809329 6.685691 7.811105 2.179697 9.186729 10.330498 1.110266 2.179946 2.810667 4.252238 5.282308 6.684981 13.688521 12.672453 11.748527 12.802656 4.787962 4.441590 5.459567 5.158362 2.579187 3.133704 6.802823 7.043804 2.536232 3.095388 7.934902 7.748147 9.244422 9.521672 1.775774 0.000000 12.050472 12.800917 14.031609 13.176601 5.286801 6.696368 4.256434 7.831886 9.212039 2.812778 10.382445 11.741315 2.180458 1.110325 2.180186 2.813234 4.255747 5.279359 14.970025 14.095579 12.664198 13.585505 5.173604 5.459307 6.826334 7.044169 4.788223 4.451658 7.939382 7.761995 3.133253 2.586271 9.316754 9.480782 10.407990 10.414502 2.535491 3.095763 0.000000 11.887737 12.831215 14.121909 13.394516 5.279076 6.685455 4.250965 7.819531 9.192685 2.809566 10.365095 11.688142 2.179687 1.110338 2.180030 2.809942 4.253311 5.274660 15.007588 14.205510 12.998478 13.827745 5.463189 5.155271 7.042388 6.805268 4.441600 4.787950 7.727647 7.952319 2.578524 3.134871 9.461622 9.290667 10.250073 10.556382 3.095415 2.535718 1.775784 0.000000 12.916402 14.137234 15.315040 14.718867 6.687562 7.821638 5.280482 9.201749 10.374026 4.251822 11.731122 12.902838 2.809860 2.179947 1.110322 2.180034 2.811696 4.250190 16.255871 15.229264 14.234215 15.290757 7.044073 6.806839 7.948245 7.738313 5.159180 5.462561 9.282067 9.469173 4.443188 4.788037 10.471794 10.327936 11.762308 12.016562 3.133650 2.580005 3.095553 2.536556 0.000000 13.070606 14.113541 15.235849 14.524566 6.696948 7.834904 5.288757 9.215762 10.395145 4.256679 11.750085 12.954984 2.814050 2.180519 1.110378 2.180098 2.811592 4.251436 16.225142 15.131116 13.933464 15.075466 6.824733 7.042624 7.761805 7.953461 5.464718 5.174842 9.462181 9.313084 4.788320 4.450185 10.345360 10.503477 11.903469 11.895522 2.587028 3.136295 2.534901 3.095870 1.775852 0.000000 14.421907 15.400114 16.675318 15.936131 7.824497 9.204157 6.689985 10.384205 11.740052 5.283043 12.937635 14.251334 4.253938 2.812649 2.180809 1.110374 2.179891 2.802018 17.574311 16.729875 15.502326 16.367063 7.953567 7.737553 9.470080 9.288332 6.809552 7.046419 10.309893 10.489011 5.160833 5.466081 11.956089 11.817290 12.832288 13.111622 4.790026 4.444308 3.137994 2.582321 2.536019 3.096155 0.000000 14.560656 15.378789 16.603066 15.757261 7.832917 9.215890 6.696985 10.397028 11.759168 5.287335 12.955238 14.299006 4.257185 2.813426 2.181274 1.110366 2.179696 2.803466 17.546328 16.641069 15.227075 16.166486 7.760324 7.946099 9.314655 9.468811 7.044365 6.826317 10.472699 10.348682 5.461081 5.173017 11.845996 11.971486 12.962166 13.001161 4.452223 4.789227 2.586760 3.133630 3.096414 2.536798 1.775830 0.000000 15.626190 16.684067 17.816146 17.092222 9.211476 10.395279 7.830283 11.758517 12.962840 6.692278 14.305778 15.523229 5.284255 4.252713 2.810380 2.178336 1.109336 2.182081 18.802337 17.711534 16.496616 17.622913 9.307401 9.462407 10.343602 10.482557 7.948124 7.756678 11.947953 11.838464 7.039990 6.818726 12.927015 13.050580 14.420000 14.443504 5.168879 5.461504 4.445440 4.785730 3.134164 2.581856 3.093645 2.532642 0.000000 15.494977 16.701922 17.881529 17.255407 9.202713 10.382974 7.822382 11.745517 12.943607 6.687399 14.288140 15.477464 5.279714 4.250993 2.808123 2.178211 1.109283 2.182320 18.826567 17.792831 16.749033 17.805406 9.467657 9.286730 10.481587 10.317822 7.738725 7.948775 11.804132 11.959762 6.808731 7.042358 13.025839 12.907318 14.301914 14.541370 5.460090 5.159562 4.786350 4.443889 2.579560 3.130451 2.534353 3.093398 1.774535 0.000000 17.004054 18.008250 19.271586 18.525068 10.423573 11.785000 9.241617 12.991322 14.334633 7.862510 15.548844 16.855087 6.724939 5.319601 4.284910 2.845391 2.198052 1.106530 20.180228 19.304031 18.064270 18.954650 10.525093 10.355240 11.996826 11.847005 9.324550 9.505338 12.927541 13.080038 7.778557 7.990714 14.515810 14.397199 15.449969 15.711980 7.077864 6.843002 5.502779 5.200071 4.472018 4.816018 2.617768 3.169288 3.108287 2.546648 0.000000 17.119826 17.986241 19.205471 18.366774 10.425960 11.791032 9.243666 12.997723 14.347114 7.861338 15.559708 16.892290 6.724210 5.315753 4.282944 2.840710 2.197824 1.106567 20.152261 19.223996 17.823779 18.776447 10.374398 10.508258 11.871248 11.987229 9.496065 9.340146 13.054054 12.962730 7.977165 7.787107 14.421999 14.521936 15.554264 15.615166 6.850751 7.071407 5.200854 5.490949 4.813232 4.474422 3.159680 2.614096 2.549700 3.108393 1.785609 0.000000 17.764140 18.822224 20.017298 19.284013 11.251205 12.527562 9.945824 13.829760 15.103300 8.673756 16.395704 17.655238 7.363722 6.100462 4.782346 3.540648 2.205305 1.105703 20.970494 19.967954 18.744698 19.767906 11.349652 11.333976 12.597175 12.582129 10.017665 10.028525 13.888558 13.915913 8.787395 8.795673 15.167042 15.163337 16.401988 16.548951 7.469696 7.464839 6.268497 6.265908 4.940458 4.939604 3.820290 3.818870 2.529213 2.533066 1.787461 1.787539 0.000000 C16H31NO 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 0 222.1772999999999 AuxInfo=1/0/N:18,17,16,15,14,13,10,7,5,6,8,9,11,3,4,12,2,1/E:(14,15)/CRV:16.3,18.1/rA:49O1NCCCCCCCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;;s5;s5;s6;s8;s7;s9;s1s2s11;s10;s13;s14;s15;s16;s17;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s9;s9;s11;s11;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7203820 0.0526418 0.0522702 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= 71347 LenC2= 9883 LenP2D= 30525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.11D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 213 215 216 216 217 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -756.693767295728 -756.713475083510 -0.019707787782 -756.999794338743 -0.286319255234 -755.984040061366 1.015754277377 -757.104556692836 -1.120516631470 -757.191613065596 -0.087056372760 -757.193673279974 -0.002060214378 -757.194126944611 -0.000453664637 -757.194152012612 -0.000025068001 -757.194268190490 -0.000116177878 -757.194267779034 0.000000411457 -757.194268507879 -0.000000728846 -757.194268868453 -0.000000360573 -757.194268915018 -0.000000046565 -757.194268915815 -0.000000000797 -757.194268915866 -0.000000000050 -757.194268915885 -0.000000000019 -757.194268916 17 7.530923783887e+02 -4.090575750442e+03 1.414385789120e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197656 IEndB= 197656 NGot= 402653184 MDV= 402530975 LenX= 402530975 LenY= 402471970 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= 402652448 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= 560000000 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= 1.21D-14 1.00D-09 XBig12= 1.89D+02 5.68D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.21D-14 1.00D-09 XBig12= 4.54D+01 1.34D+00. 147 vectors produced by pass 2 Test12= 1.21D-14 1.00D-09 XBig12= 8.13D-02 3.11D-02. 146 vectors produced by pass 3 Test12= 1.21D-14 1.00D-09 XBig12= 3.51D-05 7.35D-04. 57 vectors produced by pass 4 Test12= 1.21D-14 1.00D-09 XBig12= 9.20D-10 4.32D-06. 3 vectors produced by pass 5 Test12= 1.21D-14 1.00D-09 XBig12= 3.27D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 647 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.536 4.627 162.801 -4.798 0.758 144.110 287.374 12.189 305.515 -5.807 -3.523 249.784 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3122S 2017-05-11T09:34:40.000+02:00 -18.73599 -14.02937 -9.99986 -9.95545 -9.94778 -9.90288 -9.88779 -9.88653 -9.88395 -9.88337 -9.88276 -9.88188 -9.88164 -9.88136 -9.88128 -9.88119 -9.88111 -9.87600 -0.95078 -0.89697 -0.73109 -0.72362 -0.71116 -0.69494 -0.67726 -0.65668 -0.63021 -0.59938 -0.57951 -0.56338 -0.53366 -0.51407 -0.51022 -0.50535 -0.50293 -0.50175 -0.45931 -0.43313 -0.42737 -0.42067 -0.40898 -0.39341 -0.38130 -0.37687 -0.37387 -0.36782 -0.35763 -0.35570 -0.35383 -0.34847 -0.33531 -0.32884 -0.32729 -0.32005 -0.31390 -0.30939 -0.30567 -0.29761 -0.29354 -0.28422 -0.28260 -0.27596 -0.27503 -0.27434 -0.27160 -0.27026 -0.26769 -0.26706 -0.24617 -0.22116 -0.19796 -0.03901 0.03901 0.06818 0.08333 0.08805 0.08818 0.08900 0.09184 0.09375 0.09821 0.10998 0.11318 0.12413 0.12743 0.13881 0.14019 0.14712 0.14926 0.15031 0.15393 0.15701 0.16140 0.16341 0.16549 0.17625 0.17916 0.18196 0.18287 0.18817 0.19091 0.19204 0.19541 0.19771 0.20112 0.20381 0.20848 0.21209 0.21651 0.21984 0.22447 0.22992 0.23553 0.23775 0.24045 0.24368 0.24672 0.24873 0.25096 0.25771 0.26019 0.27583 0.27933 0.28233 0.28953 0.30005 0.30759 0.30969 0.31098 0.31248 0.31557 0.32103 0.32366 0.33206 0.33500 0.34488 0.34747 0.35564 0.36502 0.37085 0.37839 0.38055 0.39069 0.39224 0.40498 0.41324 0.41446 0.42511 0.43575 0.44030 0.45908 0.46631 0.46847 0.47746 0.49459 0.50257 0.50791 0.51108 0.51845 0.52281 0.52447 0.53731 0.54909 0.55911 0.56063 0.57892 0.61104 0.63194 0.64483 0.71995 0.73864 0.75829 0.79346 0.82450 0.84167 0.85591 0.86122 0.87018 0.88354 0.89764 0.90864 0.93126 0.93376 0.95358 0.96031 0.96970 0.97941 0.98369 0.99176 1.00359 1.00783 1.01283 1.02907 1.03002 1.03764 1.05986 1.08170 1.08700 1.09110 1.11321 1.11760 1.12810 1.13028 1.14856 1.15788 1.17109 1.17756 1.17983 1.18434 1.18573 1.18971 1.19687 1.20573 1.21990 1.24299 1.25786 1.31247 1.35107 1.35900 1.38587 1.44579 1.51297 1.57676 1.68018 22.42650 22.45193 22.49672 22.53761 22.56181 22.56813 22.58971 22.61112 22.63182 22.64993 22.66483 22.67676 22.68678 22.69483 22.69759 22.69819 31.48025 41.55377 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.235099 -0.112376 -0.386146 -0.420792 -0.384603 -0.385453 -0.386206 -0.373133 -0.374123 -0.385589 -0.500691 0.142444 -0.384930 -0.381792 -0.372911 -0.353215 -0.356791 -0.696731 0.243578 0.253170 0.237666 0.241363 0.191945 0.193768 0.193620 0.198121 0.194819 0.193461 0.190599 0.190306 0.193361 0.192849 0.198387 0.236049 0.238963 0.219698 0.192900 0.193317 0.191544 0.191668 0.189480 0.189225 0.187516 0.187331 0.194597 0.194932 0.209692 0.209379 0.214832 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 O N C C C C C C C C C C C C C C C C -0.235099 -0.112376 0.110602 0.058237 0.001110 0.006288 0.002075 0.007771 0.060313 0.000621 -0.042030 0.142444 0.001287 0.001420 0.005794 0.021632 0.032738 -0.062828 0.00000 -1.69847833e-01 -1.33660987e+00 5.48635160e-01 2.50536255e+02 4.62690243e+00 1.62800534e+02 -4.79799525e+00 7.58433310e-01 1.44110066e+02 -30.9753 -3.5969 -0.0018 -0.0007 0.0017 3.9507 7.0399 11.7208 21.4144 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 -20.8588 8.4614 21.1743 25.3328 26.8643 51.8457 56.1159 65.3853 85.4054 96.9681 107.2558 112.4836 123.5304 127.4640 131.7282 144.7632 149.9406 160.7723 186.6718 215.5371 225.7984 251.8768 290.7999 333.4209 390.6899 406.2639 450.8128 484.8427 497.4089 569.4570 582.0023 716.8983 717.8796 720.5419 727.2339 741.4674 743.2838 768.1909 800.5912 803.4494 846.1208 886.7856 892.7385 906.3053 936.4203 944.9297 978.2776 985.7408 989.6223 1000.3616 1009.0916 1027.3183 1030.6347 1039.9921 1062.9117 1072.6751 1078.1070 1079.4746 1081.9169 1082.6479 1087.5143 1097.0212 1109.5888 1116.4817 1122.9787 1135.4589 1141.9281 1179.4966 1195.8184 1199.2903 1218.5874 1225.1170 1241.3410 1248.4880 1261.9830 1269.6707 1275.6452 1279.4109 1280.4429 1286.0295 1288.4450 1292.8930 1293.4949 1297.4142 1316.4357 1334.3833 1347.0437 1352.6481 1354.1402 1355.9944 1357.5413 1386.8796 1391.2699 1444.3832 1458.8711 1458.9723 1461.8517 1462.0353 1463.8226 1464.2885 1466.3228 1470.7132 1475.3379 1475.8176 1480.1892 1481.4611 1484.3359 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