Gaussian 09 GINC-KIMIK2155 CBGUSER 000152220 EM64L-G09RevD.01 2-Sep-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 290.2081999999998 0 1 AuxInfo=1/0/N:16,17,9,23,8,11,7,14,6,19,21,18,13,12,5,15,22,20,10,4,3,1,2/E:(1,2)/CRV:6.3,8.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,22.1/rA:52O1OONCCCCCC3C3CCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s1s4s5;s8;;s4;s11s12;s13;s12;s12;s15;s15;s2s18;s19;s3s20s21;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s4;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s21;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15489.inp" -scrdir="/scratch/" chk=000152220.chk nprocshared=12 mem=21GB #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 000152220 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 2 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 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 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 R51 R52 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 12 13 13 13 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 23 23 23 10 20 23 22 49 10 13 35 6 9 10 24 7 25 26 8 27 28 11 29 30 31 32 33 14 34 14 16 17 36 15 37 38 39 18 19 40 41 42 43 44 45 20 46 21 47 22 22 48 50 51 52 1.2291 1.3622 1.4263 1.3622 0.9727 1.3876 1.4452 1.0152 1.5385 1.5303 1.5298 1.097 1.5358 1.0972 1.0953 1.5327 1.0964 1.0954 1.5025 1.0969 1.0966 1.0948 1.0953 1.0964 1.3421 1.0859 1.5122 1.5309 1.5308 1.0979 1.5013 1.096 1.0965 1.0893 1.3949 1.3949 1.0956 1.0954 1.0957 1.0961 1.0959 1.0954 1.3949 1.0844 1.3949 1.0868 1.3948 1.395 1.0868 1.0955 1.0953 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 22 10 10 13 6 6 6 9 9 10 5 5 5 7 7 25 6 6 6 8 8 27 7 7 7 11 11 29 5 5 5 31 31 32 1 1 4 8 8 14 14 14 14 16 16 17 4 4 4 15 15 37 11 11 12 13 13 18 12 12 12 40 40 41 12 12 12 43 43 44 15 15 20 15 15 21 2 2 18 19 19 22 3 3 20 2 2 2 50 50 51 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 49 13 35 35 9 10 24 10 24 24 7 25 26 25 26 26 8 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 4 5 5 14 34 34 16 17 36 17 36 36 15 37 38 37 38 38 12 39 39 18 19 19 40 41 42 41 42 42 43 44 45 44 45 45 20 46 46 21 47 47 18 22 22 22 48 48 20 21 21 50 51 52 51 52 52 117.0336 108.9975 123.2452 119.4719 117.27 110.1577 112.239 108.9955 108.5463 108.7839 108.0393 112.2705 109.5032 109.2534 109.3391 110.0441 106.2489 112.9296 110.5923 110.1438 108.6308 107.3999 106.9145 112.9416 109.2528 108.7967 110.9712 108.1244 106.5235 113.0342 110.9346 110.1655 108.3082 106.8029 107.3523 124.9177 122.7768 112.2938 123.5471 116.0247 120.4282 115.5503 109.47 106.7303 109.8078 107.2811 107.6657 111.9762 107.4718 109.4266 110.5134 110.481 106.7932 127.3209 117.7996 114.8763 120.013 119.9955 119.9915 111.5858 111.215 110.5629 108.3698 107.6146 107.3201 111.3419 111.2054 110.7903 107.886 107.9411 107.5145 120.0099 116.8014 123.1882 120.0028 120.6904 119.3065 119.4574 120.5454 119.9972 120.0007 119.2197 120.7796 120.56 119.4422 119.9978 111.6365 111.6384 107.096 112.4325 106.8224 106.8256 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 20 20 20 49 49 13 13 35 35 10 10 10 35 35 35 9 9 9 10 10 10 24 24 24 6 6 6 10 10 10 24 24 24 6 6 9 9 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 29 29 30 30 8 8 34 34 16 16 17 17 36 36 14 14 14 17 17 17 36 36 36 14 14 14 16 16 16 36 36 36 4 4 37 37 38 38 13 13 19 19 13 13 18 18 15 15 46 46 15 15 47 47 2 2 18 18 19 19 48 48 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 23 23 23 22 22 10 10 10 10 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 18 22 50 51 52 20 21 1 5 1 5 15 37 38 15 37 38 7 25 26 7 25 26 7 25 26 31 32 33 31 32 33 31 32 33 1 4 1 4 1 4 8 27 28 8 27 28 8 27 28 11 29 30 11 29 30 11 29 30 14 34 14 34 14 34 12 39 12 39 11 39 11 39 11 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 18 19 18 19 18 19 20 46 20 46 21 47 21 47 2 22 2 22 22 48 22 48 3 21 3 21 3 20 3 20 0.0138 -179.9982 -63.313 63.4852 -179.9114 -179.9463 0.0461 0.0037 -178.7755 178.6617 -0.1175 -90.0041 148.4502 32.8438 91.3104 -30.2354 -145.8417 63.5852 -58.0617 -174.0468 -57.4893 -179.1362 64.8787 -177.1313 61.2219 -54.7632 -68.7926 53.0861 171.8153 54.4652 176.3439 -64.9269 171.7951 -66.3262 52.403 119.707 -61.4837 -2.2898 176.5195 -120.0945 58.7148 177.0371 55.0659 -62.8953 -61.2223 176.8065 58.8453 55.1184 -66.8528 175.186 -62.5532 61.4679 177.3874 60.5143 -175.4646 -59.5451 175.8175 -60.1614 55.7581 119.8602 -60.0528 -3.2118 176.8752 -119.6956 60.3915 -179.9511 0.7333 -0.0418 -179.3574 -1.0009 178.3318 123.5672 -57.1002 -120.1781 59.1546 62.622 -58.5182 -177.6422 -61.7705 177.0893 57.9653 -178.5044 60.3554 -58.7686 -64.1258 56.224 175.7352 63.7219 -175.9283 -56.4172 -179.7859 -59.436 60.0751 90.0142 -89.9919 -150.2061 29.7878 -32.234 147.76 179.9779 0.2161 -0.016 -179.7778 -179.9985 0.2053 -0.0046 -179.8008 -179.9954 0.0165 -0.2494 179.7624 0.0247 -179.8773 179.8237 -0.0783 0.008 -179.9844 179.996 0.0036 179.9833 -0.0242 -0.1162 179.8762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 312 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 52 52 52 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= 19306 NPrTT= 96711 LenC2= 17017 LenP2D= 51886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.19D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00232 0.00337 0.00356 0.00369 0.00374 0.00532 0.00592 0.00670 0.00685 0.01134 0.01352 0.01486 0.01559 0.01638 0.01755 0.02036 0.02142 0.02155 0.02157 0.02162 0.02173 0.02188 0.02226 0.02276 0.02686 0.02961 0.03310 0.03375 0.03630 0.03807 0.03944 0.04256 0.04585 0.04734 0.04790 0.04892 0.05237 0.05429 0.05495 0.05532 0.05560 0.05592 0.05594 0.05644 0.05798 0.05954 0.06302 0.07147 0.08337 0.08823 0.09559 0.09964 0.10135 0.10716 0.12357 0.12874 0.13105 0.13539 0.15283 0.15837 0.15881 0.15919 0.15966 0.15996 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16021 0.16039 0.16058 0.16089 0.16119 0.16230 0.16290 0.17121 0.17986 0.18634 0.19501 0.21842 0.21956 0.22074 0.22154 0.22331 0.23360 0.23521 0.23992 0.24592 0.24885 0.24988 0.25467 0.25710 0.28668 0.29025 0.29110 0.29297 0.29354 0.29908 0.30365 0.30559 0.31559 0.32325 0.32876 0.33254 0.33904 0.33948 0.34001 0.34034 0.34055 0.34063 0.34091 0.34118 0.34125 0.34137 0.34157 0.34184 0.34192 0.34202 0.34213 0.34214 0.34227 0.34245 0.34323 0.34470 0.34626 0.34815 0.35016 0.35187 0.35279 0.35632 0.36450 0.39783 0.40686 0.43102 0.43421 0.45157 0.45958 0.46355 0.46931 0.47648 0.50665 0.52648 0.53445 0.57135 0.57303 0.73610 0.86296 RFO step: Lambda=-8.99425144D-08. 1 2 3 0.00156974 0.00000187 0.00000000 0.00000107 0.00000004 0.00000004 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 R51 R52 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 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 2.40508 2.64231 2.77101 2.65164 1.87062 2.62040 2.79820 1.93102 2.95778 2.91634 2.91364 2.09924 2.91758 2.09709 2.09496 2.93814 2.09363 2.09188 2.86801 2.09550 2.09942 2.08332 2.08916 2.08762 2.56843 2.08095 2.87851 2.91652 2.93869 2.10411 2.88188 2.08848 2.08707 2.08640 2.68587 2.66485 2.09063 2.08746 2.09009 2.09037 2.09040 2.09022 2.66515 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2.86810 2.09552 2.09948 2.08336 2.08917 2.08772 2.56845 2.08100 2.87856 2.91658 2.93866 2.10417 2.88197 2.08848 2.08712 2.08643 2.68585 2.66500 2.09064 2.08743 2.09015 2.09039 2.09045 2.09026 2.66524 2.06890 2.67617 2.07166 2.70178 2.66250 2.07518 2.09338 2.09183 2.07799 2.04271 1.92136 2.13521 2.07179 2.06360 1.96934 1.91695 1.86220 1.92859 1.89687 1.88687 2.01225 1.87774 1.91204 1.90271 1.89635 1.85655 1.96477 1.91201 1.91877 1.91108 1.90013 1.85372 1.98571 1.91408 1.88367 1.91288 1.90443 1.85856 1.92957 1.92819 1.93844 1.90336 1.87229 1.89054 2.12560 2.15169 2.00546 2.17815 2.02118 2.08378 1.99378 1.91740 1.86468 1.93488 1.88217 1.86479 1.97489 1.89191 1.84531 1.92614 1.92984 1.89236 2.22331 2.05929 2.00058 2.08031 2.12118 2.08147 1.93807 1.95785 1.92377 1.87916 1.88180 1.88041 1.92632 1.94441 1.93402 1.88397 1.88783 1.88540 2.11185 2.06353 2.10779 2.09755 2.09748 2.08815 2.18118 2.01966 2.08234 2.10494 2.09517 2.08308 2.04280 2.15223 2.08814 1.94618 1.94258 1.83084 1.90794 1.91613 1.91900 0.04623 -3.10040 -1.08692 1.04871 3.12327 -3.11479 0.02116 -0.07083 3.03984 -3.03947 0.07120 -1.64419 2.49655 0.47048 1.32522 -0.81722 -2.84329 1.07693 -1.04994 -3.06120 -1.08322 3.07310 1.06184 -3.12433 1.03199 -0.97927 -1.25198 0.85658 2.95487 0.90173 3.01029 -1.17461 2.96947 -1.20516 0.89314 1.62455 -1.48560 -0.55920 2.61383 -2.63303 0.54000 3.09251 0.96172 -1.06908 -1.07731 3.07509 1.04429 0.93913 -1.19167 3.06073 -1.13223 1.01700 3.03495 0.99909 -3.13487 -1.11692 3.01879 -1.11517 0.90279 2.21066 -0.94439 0.06077 -3.09427 -1.96815 1.15999 3.12337 -0.01748 -0.00432 3.13802 0.01680 -3.12552 2.20361 -0.93870 -2.06295 1.07792 1.09369 -1.00994 -3.10528 -1.08386 3.09569 1.00035 -3.11965 1.05991 -1.03543 -1.15664 0.93607 3.03575 1.06353 -3.12694 -1.02727 3.10999 -1.08048 1.01919 1.24601 -1.87235 -2.91385 0.25098 -0.82020 2.34463 -3.10393 0.03177 0.01496 -3.13252 3.10800 -0.03556 -0.01035 3.12928 3.12731 -0.00908 -0.00824 3.13856 0.00003 3.14033 -3.13961 0.00069 -0.00209 -3.13826 3.13476 -0.00140 -3.12990 0.00591 0.01297 -3.13440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000012 0.008668 0.001570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.309060e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 12 12 12 12 13 13 13 14 15 15 16 16 16 17 17 17 18 18 19 19 20 21 21 23 23 23 10 20 23 22 49 10 13 35 6 9 10 24 7 25 26 8 27 28 11 29 30 31 32 33 14 34 14 16 17 36 15 37 38 39 18 19 40 41 42 43 44 45 20 46 21 47 22 22 48 50 51 52 1.2727 1.3982 1.4664 1.4032 0.9899 1.3867 1.4807 1.0219 1.5652 1.5433 1.5418 1.1109 1.5439 1.1097 1.1086 1.5548 1.1079 1.107 1.5177 1.1089 1.111 1.1024 1.1055 1.1047 1.3592 1.1012 1.5232 1.5434 1.5551 1.1134 1.525 1.1052 1.1044 1.1041 1.4213 1.4102 1.1063 1.1046 1.106 1.1062 1.1062 1.1061 1.4103 1.0948 1.4162 1.0963 1.4297 1.4089 1.0981 1.1078 1.1069 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 22 10 10 13 6 6 6 9 9 10 5 5 5 7 7 25 6 6 6 8 8 27 7 7 7 11 11 29 5 5 5 31 31 32 1 1 4 8 8 14 14 14 14 16 16 17 4 4 4 15 15 37 11 11 12 13 13 18 12 12 12 40 40 41 12 12 12 43 43 44 15 15 20 15 15 21 2 2 18 19 19 22 3 3 20 2 2 2 50 50 51 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 49 13 35 35 9 10 24 10 24 24 7 25 26 25 26 26 8 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 4 5 5 14 34 34 16 17 36 17 36 36 15 37 38 37 38 38 12 39 39 18 19 19 40 41 42 41 42 42 43 44 45 44 45 45 20 46 46 21 47 47 18 22 22 22 48 48 20 21 21 50 51 52 51 52 52 117.0392 110.0809 122.3393 118.7031 118.2276 112.8338 109.838 106.6949 110.5081 108.6824 108.0987 115.2801 107.5935 109.5577 109.0166 108.6623 106.3641 112.5822 109.5571 109.9389 109.4953 108.8537 106.2104 113.785 109.6568 107.9221 109.6011 109.1163 106.4896 110.5669 110.4737 111.063 109.0499 107.2677 108.3241 121.7909 123.2849 114.8991 124.7903 115.8169 119.3885 114.2345 109.8567 106.8364 110.8699 107.8352 106.8441 113.1374 108.4118 105.716 110.3673 110.5753 108.4282 127.3861 117.9881 114.6258 119.1812 121.5452 119.2605 111.0504 112.168 110.2276 107.6625 107.8223 107.7393 110.3713 111.4014 110.8105 107.9434 108.166 108.0287 121.0007 118.2286 120.7698 120.1805 120.1746 119.6448 124.9745 115.7191 119.3057 120.6028 120.0406 119.3566 117.0443 123.3101 119.6448 111.5106 111.2968 104.9009 109.3208 109.7795 109.9541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 20 20 20 49 49 13 13 35 35 10 10 10 35 35 35 9 9 9 10 10 10 24 24 24 6 6 6 10 10 10 24 24 24 6 6 9 9 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 29 29 30 30 8 8 34 34 16 16 17 17 36 36 14 14 14 17 17 17 36 36 36 14 14 14 16 16 16 36 36 36 4 4 37 37 38 38 13 13 19 19 13 13 18 18 15 15 46 46 15 15 47 47 2 2 18 18 19 19 48 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 20 20 23 23 23 22 22 10 10 10 10 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 18 22 50 51 52 20 21 1 5 1 5 15 37 38 15 37 38 7 25 26 7 25 26 7 25 26 31 32 33 31 32 33 31 32 33 1 4 1 4 1 4 8 27 28 8 27 28 8 27 28 11 29 30 11 29 30 11 29 30 14 34 14 34 14 34 12 39 12 39 11 39 11 39 11 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 18 19 18 19 18 19 20 46 20 46 21 47 21 47 2 22 2 22 22 48 22 48 3 21 3 21 3 20 3 2.7418 -177.566 -62.3608 60.0054 178.8709 -178.5017 1.1659 -4.0631 174.1719 -174.0949 4.1401 -94.3817 142.8568 26.767 75.6953 -47.0662 -163.156 61.7042 -60.1521 -175.3857 -62.0765 176.0672 60.8336 -179.0121 59.1316 -56.102 -71.6846 49.1264 169.3522 51.7255 172.5365 -67.2377 170.1893 -68.9998 51.2261 93.2599 -84.9454 -31.8678 149.9268 -150.6869 31.1078 177.2113 55.1171 -61.2433 -61.7016 176.2043 59.8439 53.8262 -68.268 175.3716 -64.8683 58.2743 173.8881 57.2608 -179.5966 -63.9829 172.9713 -63.886 51.7277 126.6663 -54.0967 3.4932 -177.2698 -112.7583 66.4787 178.9524 -1.003 -0.2594 179.7853 0.9953 -179.048 126.3009 -53.7425 -118.1575 61.7992 62.6312 -57.8907 -177.9412 -62.138 177.3401 57.2896 -178.7815 60.6966 -59.3539 -66.2559 53.6449 173.9481 60.9551 -179.1441 -58.841 178.2073 -61.8918 58.4113 71.3473 -107.3231 -166.9835 14.3461 -47.0144 134.3152 -177.8559 1.8064 0.8452 -179.4924 178.0791 -2.036 -0.5903 179.2946 179.1779 -0.504 -0.4758 179.8422 0.0044 179.9476 -179.8811 0.0621 -0.1212 -179.8016 179.5895 -0.0908 -179.3195 0.3398 0.737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 290.2081999999998 AuxInfo=1/0/N:16,17,9,23,8,11,7,14,6,19,21,18,13,12,5,15,22,20,10,4,3,1,2/E:(1,2)/CRV:6.3,8.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,22.1/rA:52O1OONCCCCCC3C3CCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s1s4s5;s8;;s4;s11s12;s13;s12;s12;s15;s15;s2s18;s19;s3s20s21;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s4;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s21;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2456250 0.1912247 0.1349524 -9.96098 -9.95657 -9.93815 -9.92937 -9.90294 -9.90112 -9.90043 -9.90040 -9.89662 -9.89173 -9.88883 -9.88529 -9.88422 -9.88410 -9.88120 -9.87937 -9.87811 -9.86828 -0.99407 -0.97895 -0.95937 -0.84905 -0.78323 -0.74676 -0.73569 -0.70811 -0.69786 -0.68635 -0.65326 -0.64474 -0.62451 -0.61658 -0.60484 -0.57477 -0.56159 -0.54894 -0.52959 -0.52106 -0.50882 -0.50391 -0.47604 -0.46807 -0.45136 -0.44180 -0.42925 -0.41920 -0.41730 -0.41345 -0.41151 -0.40644 -0.39919 -0.39359 -0.37946 -0.37379 -0.36654 -0.36413 -0.35947 -0.35247 -0.34648 -0.34265 -0.33425 -0.32868 -0.32590 -0.32073 -0.31890 -0.31367 -0.30588 -0.30050 -0.29832 -0.29695 -0.28746 -0.28592 -0.28098 -0.27675 -0.27580 -0.26950 -0.26549 -0.21594 -0.20960 -0.20575 -0.19817 -0.17563 -0.02932 -0.01726 -0.00837 -0.00413 0.03552 0.04671 0.06141 0.08085 0.08759 0.09584 0.10046 0.10338 0.10810 0.11456 0.11610 0.11866 0.12650 0.13023 0.13179 0.13725 0.14435 0.14503 0.14871 0.15652 0.15800 0.16525 0.17006 0.17197 0.17446 0.17593 0.17695 0.18247 0.18492 0.18803 0.19091 0.19433 0.19583 0.20637 0.20701 0.21130 0.21808 0.22552 0.23075 0.23376 0.23630 0.24103 0.24332 0.24436 0.24912 0.25295 0.25734 0.27149 0.27872 0.28282 0.28755 0.29048 0.29543 0.29954 0.30656 0.30879 0.31716 0.31809 0.32157 0.32534 0.32748 0.33476 0.33812 0.34498 0.35795 0.36232 0.36345 0.36573 0.37572 0.38736 0.39123 0.39752 0.40256 0.40519 0.40823 0.41001 0.41947 0.42110 0.42995 0.43099 0.44172 0.44419 0.44907 0.45587 0.46037 0.47168 0.47695 0.48493 0.48689 0.48815 0.50106 0.51756 0.52838 0.53511 0.53996 0.54518 0.55145 0.56360 0.57096 0.58197 0.58663 0.60739 0.62310 0.63504 0.65445 0.65790 0.66972 0.67086 0.67808 0.68768 0.70737 0.72651 0.73086 0.73344 0.78081 0.79908 0.81104 0.82229 0.83315 0.84429 0.84580 0.85413 0.87749 0.90265 0.90760 0.91685 0.92980 0.93662 0.94339 0.95236 0.96290 0.97950 0.98042 0.99721 1.02128 1.02772 1.03661 1.05183 1.05559 1.05794 1.08006 1.08291 1.08711 1.09737 1.09869 1.11206 1.11939 1.12054 1.12739 1.13468 1.14688 1.15026 1.17031 1.17200 1.19059 1.21416 1.22647 1.23338 1.24476 1.27355 1.28046 1.31245 1.33277 1.35726 1.37681 1.38436 1.40917 1.44345 1.45364 1.48689 1.54181 1.74336 1.76494 1.82858 22.29208 22.42644 22.47192 22.53600 22.54636 22.56216 22.57610 22.59582 22.61341 22.63525 22.64170 22.66791 22.68177 22.69318 22.70097 22.70652 22.72069 22.76060 22.82445 31.51368 41.53223 41.57980 41.59036 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 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0.57626 0.17419 0.11363 0.42708 -0.99052 -0.35921 0.12212 -0.27784 -0.09292 -0.68104 0.10854 0.24480 0.27761 -0.72711 0.05185 -0.07034 -0.22717 -0.30499 0.29418 -0.02997 0.36886 -0.09463 -0.71511 0.32996 -0.34814 -0.05920 -1.50226 1.20993 0.19794 -0.31804 0.34248 0.54696 -0.09620 0.16627 0.28426 0.13035 -0.17864 -0.04011 0.15302 0.13720 -0.15445 -0.05342 0.00793 -0.01222 0.21385 0.11500 -0.11917 -0.01262 -0.08272 0.10204 -0.09503 -0.02426 0.01632 -0.01580 0.09649 0.25065 -0.05983 -0.05512 0.38316 -0.00764 -0.00320 -0.00518 -0.18213 0.02083 0.00216 0.00345 -0.02985 -0.01195 -0.01445 -0.03277 0.00252 -0.00131 0.01443 0.01509 0.00046 0.03037 0.00380 -0.02809 0.00284 -0.01009 0.04667 0.01399 0.00001 -0.00016 -0.00001 0.00000 -0.00003 -0.00003 0.00005 -0.00033 -0.00007 -0.00002 -0.00001 0.00000 -0.00020 -0.00007 0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00984 0.01425 -0.00008 -0.00047 -0.01205 -0.00250 0.00390 0.02191 -0.03595 0.03970 0.01864 0.06580 0.07213 0.00181 0.00729 0.03859 -0.03233 -0.01869 0.02649 0.02703 -0.00368 -0.01569 0.00198 0.04304 -0.05590 -0.05110 -0.00783 -0.01145 0.01825 -0.00628 0.00515 -0.04773 -0.07441 0.03471 -0.10648 -0.12334 -0.00838 0.02342 -0.05278 -0.11519 0.06732 0.03999 -0.00376 -0.04671 -0.01745 0.02123 0.00229 -0.00497 0.00702 0.00500 -0.01834 0.00107 -0.00105 0.00325 -0.00080 -0.00845 0.01798 0.12529 0.01195 0.00759 -0.00618 0.00047 -0.00074 0.00069 0.00035 0.00045 0.00392 0.00108 -0.00472 0.00105 -0.00796 -0.01864 -0.00904 -0.00614 0.00616 -0.01980 0.00255 0.02006 0.01609 -0.00566 -0.02073 -0.03565 -0.00284 0.00818 0.01168 0.01198 -0.00280 0.00444 0.02675 0.01554 0.12881 0.00655 -0.01255 0.03263 -0.01844 -0.03609 0.02331 -0.03111 0.02318 -0.00735 -0.02429 -0.00666 -0.00090 -0.00850 -0.00063 0.00725 0.00806 -0.00231 0.00821 -0.00728 -0.00194 0.00739 0.01755 0.00431 -0.01088 -0.06458 0.01758 0.02857 -0.02180 -0.02631 0.03118 0.01214 -0.00763 0.00174 -0.00119 -0.00421 0.03969 -0.00852 -0.04956 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0.00099 0.00038 0.00203 0.00081 0.00075 0.00136 -0.00093 -0.00020 -0.00335 -0.00285 -0.00012 -0.00460 -0.00073 0.00536 0.00009 -0.00103 0.01062 0.00354 -0.00005 0.00039 0.00002 0.00003 0.00020 -0.00029 0.00028 0.00217 0.00088 0.00042 0.00012 0.00000 0.00239 0.00082 -0.00155 -0.00006 0.00007 0.00000 -0.00007 0.00015 0.00003 0.00001 0.00011 -0.00365 -0.00732 0.00007 -0.00309 -0.00272 -0.00029 -0.00083 -0.00288 0.00322 -0.00491 0.00116 0.00463 0.00442 0.00035 -0.00023 0.00052 -0.00627 -0.00977 0.01711 0.01473 -0.00272 0.01373 0.00177 0.02816 -0.00944 -0.00418 0.00274 -0.00543 0.00902 -0.00786 0.00369 -0.01829 -0.02730 0.01214 -0.07416 -0.08672 -0.00653 0.01664 -0.04507 -0.09762 0.03966 0.04202 -0.00703 -0.04772 -0.01598 0.04289 -0.00790 0.02084 -0.00991 0.00470 -0.03007 0.00260 -0.00228 0.00360 -0.00199 -0.00951 0.01745 0.12742 0.01201 0.00826 -0.00789 0.00118 -0.00839 -0.00068 0.00247 0.00871 0.03046 0.00157 -0.00613 0.01693 -0.06666 -0.13588 -0.10407 -0.13544 0.04061 -0.20233 0.03175 0.07839 0.09592 -0.03197 -0.09453 -0.34904 -0.06383 0.03292 0.12418 0.21895 -0.06029 0.07329 0.26600 0.16718 1.51933 0.10886 -0.17974 0.36846 -0.22683 -0.45910 0.26760 -0.35429 0.31962 -0.02569 -0.27797 -0.12925 0.06357 -0.25391 -0.07713 0.04295 0.23039 -0.05658 0.08561 0.00994 0.00549 -0.13423 -0.07916 0.22882 0.15220 -0.20163 -0.10866 0.20346 -0.56774 -0.30252 0.58045 0.17463 0.28173 -0.08547 0.10776 -0.14674 0.44010 -0.00851 -0.02510 -0.92011 -0.28591 -0.12538 -0.04764 -0.10539 0.07142 -0.22448 0.17235 -0.11868 -0.50449 -0.44065 0.18508 0.46527 0.67225 -0.18329 -0.19032 0.42835 -0.17442 -0.09917 0.72724 -0.22938 -0.09586 0.16194 0.79250 -1.17634 0.60584 0.34220 0.09964 0.73600 -0.13256 -0.29653 -0.27252 -0.80387 -0.48105 -0.32268 0.14840 -0.42781 -0.19326 0.32026 0.18601 -0.32985 -0.28829 -0.21350 0.04343 0.02378 -0.52153 0.14944 0.05180 0.08394 -0.19696 0.39835 -0.25845 0.10601 -0.11111 0.29193 0.52384 0.00518 0.01688 -0.98701 -0.74929 0.20033 -0.86947 -0.21737 -0.45667 0.26494 0.09439 0.25845 -0.55996 -0.02972 0.13423 0.00491 0.16486 0.00363 0.10956 0.03194 0.00345 0.72582 0.27884 0.37429 -1.25673 0.73093 0.10405 -0.64045 0.75864 0.32214 0.27512 -0.78238 0.01277 -0.64156 -0.50359 0.94410 -0.18710 1.24144 -0.08601 -0.29852 -0.41447 -0.13752 0.17043 1.44372 0.78420 -0.29083 0.29424 -0.45460 -0.97546 0.31976 -0.07381 0.07648 -0.20658 -0.02356 0.10455 -0.00950 0.08328 -0.58026 -0.03603 -0.00823 -0.01499 -0.10002 0.08234 -0.01045 -0.00328 -0.01970 -0.00610 -0.00776 -0.01432 0.00817 -0.00061 0.01387 0.02669 -0.00605 0.06911 0.00744 -0.09972 -0.00018 0.00109 -0.01974 -0.00689 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -3.0274 -1.4826 2.3833 4.1283 -140.6093 -138.1334 -136.3420 2.0432 0.0832 -5.5970 -2.2477 0.2281 2.0196 2.0432 0.0832 -5.5970 19.4168 -110.1203 13.8760 4.0707 47.1898 -0.6957 9.8565 22.0979 12.8796 -17.8583 -5821.2528 -4188.2324 -1429.1891 183.2161 48.8543 -238.2008 43.9801 9.3420 39.1944 -1678.0434 -1245.6202 -978.2426 -74.7479 15.2839 18.6016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:16,17,9,23,8,11,7,14,6,19,21,18,13,12,5,15,22,20,10,4,3,1,2/E:(1,2)/CRV:6.3,8.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,22.1/rA:52O1OONCCCCCC3C3CCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s1s4s5;s8;;s4;s11s12;s13;s12;s12;s15;s15;s2s18;s19;s3s20s21;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s4;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s21;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2522263 0.2019930 0.1498372 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= 277 277 277 277 277 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 19306 NPrTT= 96711 LenC2= 17209 LenP2D= 52656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.66D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 278 278 278 278 278 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1019.90825871325 -1019.98607351827 -0.077814805024 -1020.30344609281 -0.317372574533 -1017.98380590937 2.319640183435 -1020.13881330894 -2.155007399566 -1020.44828991575 -0.309476606810 -1020.45542520206 -0.007135286318 -1020.45624597786 -0.000820775792 -1020.45665478585 -0.000408807996 -1020.45666869465 -0.000013908802 -1020.45659272304 0.000075971614 -1020.45659231589 0.000000407148 -1020.45659332556 -0.000001009667 -1020.45659359548 -0.000000269921 -1020.45659365842 -0.000000062941 -1020.45659366192 -0.000000003502 -1020.45659366211 -0.000000000188 -1020.45659366212 -0.000000000015 -1020.45659366210 0.000000000028 -1020.45659366 19 1.016731588658e+03 -6.392217167638e+03 2.348098984145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878307846. IVT= 272670 IEndB= 272670 NGot= 2818572288 MDV= 1952333083 LenX= 1952333083 LenY= 1952249698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.19106301e+00 -5.83294881e-01 9.37650847e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.049634291 0.017643700 -0.014658192 0.015612308 -0.024256182 -0.022283461 0.020890928 -0.008997146 -0.026525344 -0.004316580 0.013303736 -0.001437777 -0.001244847 0.008641171 -0.013409647 0.005915666 -0.002637113 -0.000084233 -0.002919844 -0.001378900 -0.000827615 0.000958735 -0.003516515 -0.000235326 -0.001802579 0.010996774 0.003098862 -0.047175335 -0.024090514 0.021511401 0.002111125 0.005752192 -0.005153544 0.003370518 0.001606561 0.000751202 0.007696207 -0.001755280 0.007977518 -0.003634733 -0.010016867 0.004918354 -0.001462891 0.001855042 0.011105389 0.001929887 -0.000686999 -0.003516679 -0.006665165 -0.000219183 0.003363673 -0.006975234 0.003256805 0.011003219 -0.006110704 -0.004314813 0.006252290 0.000234441 0.023148578 0.001942273 -0.005947239 0.002963856 0.005777581 -0.009262400 -0.006757276 0.009995684 0.011720338 0.010152882 -0.013710949 -0.004501474 0.001615764 0.006664203 -0.006367755 0.002996872 -0.001138525 -0.002226507 -0.008924847 0.002611521 0.007158519 -0.000602010 0.003168209 0.001557693 0.006424117 -0.003201589 -0.007611808 0.000041794 -0.000973606 0.004578133 -0.000292523 -0.007907820 0.003317401 -0.002460161 -0.001796088 -0.007118321 0.000520723 -0.001990462 0.003093077 0.004667606 0.001123706 0.008685887 -0.003224622 0.003314339 -0.005153465 -0.000602062 -0.002345859 -0.005562574 -0.006590268 -0.004142795 -0.000100872 -0.002921823 0.006188950 0.002279560 0.005770470 -0.001777778 -0.008382286 0.003279191 -0.001960570 0.004086008 0.005234247 0.002830948 0.005001360 -0.001047909 -0.004864547 -0.002212554 -0.005006602 0.003952878 0.003470541 0.004557695 0.002820527 -0.005973164 0.003231792 -0.001229689 -0.001489518 -0.005499392 0.004574224 0.002263864 0.003626789 -0.003658785 -0.003638070 -0.000290083 0.005863192 -0.000658503 -0.008356982 -0.000263490 -0.003335510 -0.014682428 0.001807195 -0.006144110 0.006545399 0.003244158 -0.000509397 0.005838503 0.007357562 0.002936952 -0.004543758 -0.004124687 0.049634291 0.009275768 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1020.47985369183 -1020.47988185965 -0.000028167824 -1020.47988183041 0.000000029240 -1020.47988195796 -0.000000127552 -1020.47988198469 -0.000000026724 -1020.47988199097 -0.000000006286 -1020.47988199153 -0.000000000560 -1020.47988199152 0.000000000007 -1020.47988199151 0.000000000010 -1020.47988199 9 1.015238442410e+03 -6.419409116064e+03 2.362772060559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878307846. IVT= 272670 IEndB= 272670 NGot= 2818572288 MDV= 1952333083 LenX= 1952333083 LenY= 1952249698 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791518 -18.789043 -18.726601 -14.024343 -9.992416 -9.967354 -9.963340 -9.944605 -9.936278 -9.912528 -9.911895 -9.910736 -9.905623 -9.901263 -9.898700 -9.893746 -9.890105 -9.886653 -9.886018 -9.885925 -9.878302 -9.877956 -9.869057 -0.976454 -0.959211 -0.938515 -0.839916 -0.776239 -0.737785 -0.725348 -0.701919 -0.691500 -0.682177 -0.648628 -0.640696 -0.621741 -0.604770 -0.601625 -0.570371 -0.558196 -0.541643 -0.526705 -0.519447 -0.505359 -0.495111 -0.467674 -0.462934 -0.449340 -0.432965 -0.424466 -0.411896 -0.409744 -0.405927 -0.403959 -0.399353 -0.393172 -0.384554 -0.377797 -0.371052 -0.362803 -0.359788 -0.357049 -0.350151 -0.343933 -0.337633 -0.328798 -0.326980 -0.321945 -0.318156 -0.314848 -0.312219 -0.304772 -0.301893 -0.291992 -0.289800 -0.285528 -0.282405 -0.276860 -0.276341 -0.275027 -0.274197 -0.265090 -0.218662 -0.208070 -0.200834 -0.196437 -0.180176 -0.036185 -0.027269 -0.016371 -0.005573 0.023430 0.050094 0.052433 0.059691 0.091762 0.093456 0.096114 0.100328 0.106874 0.111066 0.114616 0.120832 0.124677 0.126127 0.131101 0.134368 0.140036 0.141344 0.148648 0.150112 0.153014 0.155222 0.160145 0.163334 0.165452 0.169946 0.173451 0.177358 0.179142 0.182192 0.184613 0.189636 0.194702 0.200017 0.200483 0.210349 0.211556 0.215593 0.222570 0.224883 0.227590 0.228142 0.236054 0.240986 0.243420 0.252062 0.254866 0.265901 0.273529 0.278039 0.283854 0.285784 0.292949 0.297300 0.302646 0.305493 0.308733 0.316050 0.319120 0.325574 0.330093 0.335295 0.343226 0.348281 0.349768 0.358548 0.359512 0.362838 0.373447 0.377913 0.384580 0.392592 0.394008 0.394363 0.399544 0.409715 0.416756 0.423350 0.428701 0.434649 0.437714 0.439170 0.442322 0.454337 0.459698 0.468955 0.475883 0.478337 0.484129 0.492781 0.500718 0.511096 0.517460 0.526061 0.530439 0.539268 0.544488 0.563919 0.570176 0.582959 0.586073 0.596001 0.610851 0.619591 0.638683 0.645265 0.654991 0.664651 0.673680 0.701841 0.704768 0.717468 0.722469 0.733490 0.759862 0.788823 0.802217 0.816750 0.829812 0.832701 0.851765 0.857302 0.865804 0.893172 0.900942 0.914597 0.923540 0.932734 0.949134 0.953405 0.963560 0.976315 0.985764 0.991328 1.008737 1.016823 1.023701 1.037561 1.049295 1.053915 1.066779 1.087683 1.088608 1.093089 1.104048 1.107708 1.116160 1.121777 1.128483 1.135993 1.151055 1.154849 1.164196 1.170856 1.196583 1.200501 1.205262 1.233590 1.246710 1.283145 1.293238 1.316030 1.322294 1.342018 1.366807 1.377062 1.406169 1.413316 1.494353 1.496080 1.557130 1.760742 1.785538 1.831837 22.286785 22.424645 22.458149 22.527051 22.549455 22.564576 22.579159 22.584895 22.610967 22.632659 22.639428 22.660992 22.671844 22.675690 22.685555 22.695446 22.708106 22.760271 22.793775 31.509007 41.535659 41.572576 41.600064 29.116667 29.116283 29.117341 22.045323 15.957345 15.956073 15.955489 15.957991 15.957554 15.957827 15.955109 15.954775 15.955088 15.953059 15.959628 15.957871 15.957631 15.955402 15.956730 15.957845 15.957471 15.956865 15.956815 2.506686 2.620798 2.436853 2.092840 1.592148 1.371529 1.403926 1.551917 1.540784 1.666690 1.519748 1.559690 1.688297 1.354507 1.425509 1.568948 1.495119 1.529049 1.630943 1.468467 1.294889 1.475684 1.182755 1.697504 1.381756 1.296970 1.316632 1.254579 1.125268 1.024097 1.068894 1.142656 1.194409 1.076441 1.424228 1.161695 1.379379 1.349673 1.228939 1.250468 1.707978 1.208665 1.168116 1.121642 1.357013 1.395186 1.338488 1.355611 1.346497 1.978769 1.710195 1.172877 1.241857 1.170849 1.790975 1.302934 1.629775 1.545388 1.303737 1.796526 1.693447 1.226237 2.265671 1.867244 1.592066 1.718400 2.015264 1.365088 1.600193 1.592947 1.258666 1.139531 1.407835 1.184873 1.254013 1.781275 1.277400 1.150165 1.132314 1.141448 1.120001 1.077847 1.171040 1.198401 1.332937 1.243257 1.399990 1.189074 1.479552 1.261670 1.345557 1.100525 1.149360 1.254849 1.187637 1.545900 1.188718 1.280421 1.228077 1.128766 1.569259 1.366025 1.545078 1.480112 1.588949 1.276605 1.384600 1.231153 1.499349 1.381521 1.486479 1.354668 1.221429 1.313865 1.421932 1.302978 1.403230 1.508191 1.387113 1.523611 1.323093 1.617424 1.652564 1.724851 1.462588 1.483484 1.494677 1.690757 1.719770 1.471098 1.957655 1.550808 1.724970 1.714346 1.895439 1.549118 1.954947 1.785221 2.031900 1.967005 1.983264 2.024222 2.392481 2.010722 2.087173 2.251512 1.870555 1.960209 2.083739 1.968061 1.964643 1.819106 2.312763 1.811554 2.206303 2.070727 2.030477 2.359605 1.937175 2.333418 1.988039 1.946994 2.386543 1.918445 1.967516 2.201833 1.962508 1.898591 2.073388 1.944519 2.653071 2.371283 2.769464 2.327187 2.219358 2.149946 2.390136 2.538355 2.107912 2.263440 2.383708 2.342344 2.397540 2.542436 2.533498 2.564074 2.719341 2.668152 2.860462 2.626101 2.933555 2.994036 2.965241 2.849065 2.825384 2.849351 2.905494 2.975282 2.935550 3.004119 2.962432 2.926624 2.950466 2.843032 2.782133 2.807691 2.778405 2.833799 2.672670 2.753824 2.647240 2.628366 2.655284 2.695067 2.779554 2.703081 2.675220 2.724108 2.710630 2.884300 2.694003 2.642130 2.815974 2.719091 2.752771 2.851589 2.715320 2.776481 2.970775 2.806548 2.824377 2.840699 2.864267 2.827228 2.858226 2.857916 3.028776 2.936102 3.654012 5.141892 5.209987 5.386299 57.407795 57.407983 57.403770 57.390908 57.412224 57.411389 57.405970 57.407450 57.405018 57.397148 57.396873 57.395909 57.389427 57.387330 57.382669 57.375309 57.397395 57.394210 57.385179 80.073003 105.844157 105.840075 105.842097 1.015238442410D+03 PT17146S Sat Sep 2 12:03:43 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13243 0.85925 0.96835 0.84327 1.15968 1.13715 1.11494 0.28307 0.36545 0.38010 1.13221 0.85947 0.93967 0.88199 1.20392 1.08812 1.18067 0.36623 0.22191 0.34930 1.13223 0.85949 0.94782 0.88110 1.26343 0.98731 1.23308 0.46557 0.18371 0.44170 1.15914 0.83112 0.82518 0.69258 0.96929 1.06769 1.08727 0.12291 0.27600 0.30032 1.17427 0.81403 0.72228 0.60285 0.86869 0.88043 0.89970 0.08417 0.04356 0.13683 1.17428 0.81416 0.72483 0.62418 0.89460 0.88943 0.88613 0.17649 0.10487 0.10915 1.17425 0.81419 0.72343 0.62943 0.90420 0.88840 0.88495 0.16208 0.12005 0.09623 1.17424 0.81415 0.72339 0.66227 0.92043 0.87113 0.89791 0.19291 0.08880 0.15873 1.17421 0.81430 0.72537 0.69287 0.92808 0.88931 0.90677 0.21216 0.18520 0.21180 1.17451 0.81400 0.78834 0.24727 0.91984 0.79463 0.78461 0.06083 0.09532 0.10015 1.17442 0.81403 0.75412 0.48346 0.94159 0.85145 0.80777 0.09249 0.09851 0.15962 1.17429 0.81415 0.72847 0.54144 0.87698 0.88864 0.87247 0.03628 0.09037 0.05995 1.17420 0.81418 0.72725 0.71393 0.84547 0.92980 0.91222 0.15137 0.17195 0.18329 1.17445 0.81405 0.75477 0.48784 0.93256 0.84691 0.81383 0.09937 0.12443 0.18291 1.17432 0.81390 0.75485 0.35119 0.84285 0.91064 0.86432 0.00216 -0.20766 -0.05277 1.17422 0.81428 0.72579 0.69491 0.89050 0.91361 0.91762 0.14837 0.22249 0.23244 1.17425 0.81430 0.72868 0.67053 0.90818 0.92007 0.88630 0.20953 0.21943 0.16471 1.17425 0.81393 0.74602 0.56018 0.85174 0.94436 0.87332 0.20458 0.19314 0.17931 1.17432 0.81403 0.74861 0.52984 0.84822 0.91893 0.87672 0.24359 0.05782 0.22210 1.17430 0.81392 0.77280 0.25263 0.82140 0.95497 0.81796 0.12034 -0.06898 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13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13250 0.85919 0.96830 0.86824 1.13867 1.11550 1.12776 0.30685 0.40290 0.37343 1.13234 0.85933 0.94714 0.90372 1.30038 1.14286 0.98278 0.47030 0.31941 0.18687 1.13232 0.85939 0.95079 0.90420 1.31006 0.97134 1.16717 0.52336 0.21005 0.38149 1.15920 0.83108 0.82662 0.71604 0.96223 1.09090 1.04615 0.14060 0.35248 0.23137 1.17432 0.81405 0.72034 0.62923 0.85229 0.86998 0.89799 0.07030 0.04814 0.12404 1.17432 0.81417 0.72410 0.63467 0.88865 0.88748 0.87037 0.17894 0.13171 0.08336 1.17429 0.81420 0.72189 0.64135 0.90248 0.88571 0.86695 0.16301 0.13859 0.08576 1.17429 0.81417 0.72165 0.67416 0.91177 0.85944 0.89279 0.19043 0.08427 0.16592 1.17424 0.81434 0.72374 0.70682 0.92699 0.86615 0.91655 0.22031 0.15545 0.23155 1.17459 0.81400 0.78929 0.27343 0.90840 0.76043 0.79538 0.04435 0.11205 0.06901 1.17445 0.81404 0.75321 0.49718 0.92872 0.87067 0.78159 0.09063 0.03791 0.20357 1.17434 0.81415 0.72623 0.56301 0.86667 0.87871 0.86811 0.01465 0.09708 0.07878 1.17426 0.81418 0.72599 0.72544 0.81082 0.90422 0.93957 0.12472 0.11677 0.24521 1.17449 0.81406 0.75447 0.50794 0.91907 0.87023 0.78151 0.11503 0.07665 0.21953 1.17438 0.81397 0.75327 0.38887 0.79051 0.89537 0.90261 0.19989 -0.18748 -0.26209 1.17425 0.81431 0.72394 0.70596 0.87598 0.91139 0.91884 0.12185 0.22176 0.23522 1.17429 0.81433 0.72713 0.68350 0.89761 0.91664 0.87762 0.20109 0.23040 0.16741 1.17429 0.81396 0.74286 0.58285 0.79876 0.92184 0.92347 0.27064 0.14117 0.13055 1.17437 0.81408 0.74773 0.55279 0.78716 0.90446 0.92828 0.26319 0.07760 0.19440 1.17440 0.81392 0.76969 0.31982 0.83344 0.94994 0.76597 0.20847 -0.02363 -0.03947 1.17432 0.81414 0.74359 0.53010 0.81280 0.92781 0.89514 0.27411 0.15131 0.03348 1.17440 0.81396 0.76959 0.34211 0.83385 0.78246 0.92703 0.20130 -0.01014 0.00448 1.17435 0.81428 0.74784 0.69607 0.96460 0.81504 0.85535 0.18899 0.12181 0.16413 0.51598 0.27685 0.51319 0.28663 0.51340 0.26316 0.51421 0.27088 0.51544 0.26549 0.51308 0.29236 0.51062 0.28517 0.50791 0.23923 0.51084 0.28238 0.51091 0.27041 0.51618 0.24489 0.49716 0.20897 0.51251 0.28992 0.51478 0.26267 0.50595 0.23805 0.51603 0.27671 0.50971 0.27868 0.50997 0.25624 0.51177 0.29061 0.51005 0.27768 0.51202 0.27667 0.51147 0.27878 0.51084 0.19969 0.51612 0.25409 0.51347 0.26863 0.48590 0.16299 0.51228 0.26432 0.51121 0.26021 0.51287 0.24178 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 50 51 52 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.293341 -0.245122 -0.410177 -0.356660 -0.200704 -0.387782 -0.394236 -0.488886 -0.736127 0.259084 -0.151989 -0.081739 -0.581191 -0.232983 0.530708 -0.703494 -0.690028 -0.500388 -0.444059 0.227434 -0.356813 0.160954 -0.542440 0.207166 0.200180 0.223440 0.214909 0.219070 0.194562 0.204207 0.252860 0.206775 0.218680 0.238931 0.293870 0.197571 0.222555 0.255997 0.207256 0.211606 0.233793 0.197617 0.212269 0.211311 0.209753 0.289467 0.229793 0.217897 0.351110 0.223393 0.228589 0.245354 0.00000 -9.30557017e-01 -4.03328533e-01 1.10539931e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3652 -1.0252 2.8096 3.8131 -141.3770 -142.1703 -126.4474 -5.3740 -0.1665 -7.0430 -4.7121 -5.5054 10.2175 -5.3740 -0.1665 -7.0430 50.0140 -87.3682 -14.9790 0.4835 15.5937 -21.6432 44.2696 7.8769 38.0199 -19.5224 -3776.0248 -4910.9027 -1985.5246 235.0421 -456.0730 26.1722 -230.2507 -487.2857 -71.7032 -1478.8963 -967.6597 -1156.7193 -45.8412 -56.5219 28.7497 0 -1020.479882 4.24E-9 1.573E-5 -3.5033435,-4.0931178,7.5964613,-3.9954437,-0.1237591,-5.2362791 C01 [X(C19H29N1O3)] -0.930557 -0.4033285 1.1053993 @ -0.000024888 -0.000007671 0.000028985 0.000057021 0.000025546 -0.000001436 0.000020409 0.000014362 0.000002142 0.000013937 -0.000013887 0.000012512 -0.000019847 0.000011362 0.000032397 0.000005967 -0.000010476 -0.000009270 -0.000001196 -0.000032315 -0.000023124 0.000004321 0.000034490 0.000002525 -0.000005607 0.000020078 -0.000000657 0.000017874 -0.000020453 -0.000046606 -0.000029473 0.000003745 0.000016198 0.000005232 0.000006258 -0.000017230 -0.000037212 0.000003617 -0.000000185 0.000007647 -0.000004458 0.000005640 0.000014940 0.000017769 -0.000032867 0.000008341 0.000001133 -0.000016148 0.000010510 0.000002907 -0.000009767 -0.000007201 0.000010874 0.000019056 0.000018492 -0.000015510 0.000029344 -0.000046765 -0.000011956 -0.000016914 -0.000009007 0.000021078 0.000030097 -0.000012838 -0.000041924 -0.000038106 -0.000022333 -0.000032781 0.000022818 -0.000006639 -0.000005813 -0.000004897 -0.000004859 0.000006714 -0.000003229 0.000010919 -0.000001194 -0.000002345 0.000007825 0.000008221 0.000003086 0.000004705 0.000011482 0.000010829 -0.000000921 -0.000006936 -0.000009696 0.000009118 0.000004336 -0.000011104 0.000010619 -0.000017398 -0.000000788 -0.000003174 0.000005851 0.000000944 -0.000012920 0.000014210 0.000020343 0.000019102 -0.000003626 -0.000006501 -0.000005907 0.000028252 0.000019107 -0.000007776 -0.000008436 -0.000006454 -0.000008049 -0.000016647 0.000010043 0.000016227 0.000009657 0.000019665 -0.000004124 -0.000002198 -0.000015479 -0.000004253 0.000000742 0.000001043 0.000003960 0.000000042 0.000004570 0.000001268 -0.000005779 -0.000000519 0.000002567 -0.000000149 -0.000000527 -0.000010437 -0.000000418 -0.000005114 -0.000001197 -0.000010435 -0.000004686 0.000014618 0.000005070 -0.000008417 -0.000011788 -0.000004212 0.000005746 0.000003375 -0.000012952 -0.000000432 -0.000005861 -0.000006944 -0.000004736 0.000001373 0.000017389 0.000009955 0.000009490 0.000009032 -0.000003294 0.000004415 0.000000348 -0.000006514 290.2081999999998 AuxInfo=1/0/N:16,17,9,23,8,11,7,14,6,19,21,18,13,12,5,15,22,20,10,4,3,1,2/E:(1,2)/CRV:6.3,8.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,22.1/rA:52O1OONCCCCCC3C3CCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s1s4s5;s8;;s4;s11s12;s13;s12;s12;s15;s15;s2s18;s19;s3s20s21;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s4;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s21;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000152220 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H29NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:16,17,9,23,8,11,7,14,6,19,21,18,13,12,5,15,22,20,10,4,3,1,2/E:(1,2)/CRV:6.3,8.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,22.1/rA:52O1OONCCCCCC3C3CCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s1s4s5;s8;;s4;s11s12;s13;s12;s12;s15;s15;s2s18;s19;s3s20s21;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s4;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s21;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25622.inp" -scrdir="/scratch/" chk=000152220-Freq.chk nprocshared=8 mem=21GB #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 000152220 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 2 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 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 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| 0.000301 0.000066 0.060988 0.023960 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.721792e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2020.9187444913 288 668 288 87 87 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 52 52 52 1.00e+00 60 F C19H29NO3 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 0 0 0 290.2081999999998 AuxInfo=1/0/N:16,17,9,23,8,11,7,14,6,19,21,18,13,12,5,15,22,20,10,4,3,1,2/E:(1,2)/CRV:6.3,8.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,22.1/rA:52O1OONCCCCCC3C3CCC3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s5;s1s4s5;s8;;s4;s11s12;s13;s12;s12;s15;s15;s2s18;s19;s3s20s21;s2;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s11;s4;s12;s13;s13;s14;s16;s16;s16;s17;s17;s17;s18;s19;s21;s3;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2522263 0.2019930 0.1498372 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= 19306 NPrTT= 96711 LenC2= 17209 LenP2D= 52656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 4.66D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 277 278 278 278 278 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1019.96321363523 -1019.97559247145 -0.012378836218 -1020.27849949724 -0.302907025788 -1018.90439527057 1.374104226672 -1020.33898234431 -1.434587073741 -1020.47652534069 -0.137542996382 -1020.47915408942 -0.002628748734 -1020.47965772942 -0.000503639996 -1020.47984401720 -0.000186287781 -1020.47985032695 -0.000006309745 -1020.47981012451 0.000040202439 -1020.47980889538 0.000001229125 -1020.47981097701 -0.000002081622 -1020.47981100171 -0.000000024708 -1020.47981109235 -0.000000090637 -1020.47981109771 -0.000000005361 -1020.47981109799 -0.000000000282 -1020.47981109808 -0.000000000090 -1020.47981109807 0.000000000010 -1020.47981110 19 1.015238855207e+03 -6.419409798241e+03 2.362772387445e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307178. IVT= 272002 IEndB= 272002 NGot= 2818572288 MDV= 1952333751 LenX= 1952333751 LenY= 1952250366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 2818571476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878050242. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 3.69D+02 9.32D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.50D+02 2.35D+00. 156 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 4.06D-01 5.39D-02. 156 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.58D-04 7.45D-04. 78 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 1.17D-08 8.33D-06. 4 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 1.00D-12 1.12D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 7.13D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 708 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.321 8.715 190.781 -14.775 8.408 215.839 422.622 35.550 303.671 -26.851 10.758 433.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5358.400S Sat Sep 2 12:15:05 2017 -18.79151 -18.78903 -18.72660 -14.02437 -9.99242 -9.96735 -9.96333 -9.94460 -9.93628 -9.91252 -9.91188 -9.91073 -9.90563 -9.90125 -9.89870 -9.89375 -9.89010 -9.88664 -9.88600 -9.88593 -9.87831 -9.87794 -9.86906 -0.97645 -0.95920 -0.93852 -0.83993 -0.77624 -0.73778 -0.72534 -0.70192 -0.69150 -0.68218 -0.64863 -0.64069 -0.62174 -0.60477 -0.60162 -0.57037 -0.55820 -0.54164 -0.52670 -0.51945 -0.50536 -0.49511 -0.46767 -0.46293 -0.44934 -0.43296 -0.42447 -0.41190 -0.40974 -0.40592 -0.40396 -0.39935 -0.39317 -0.38456 -0.37780 -0.37105 -0.36280 -0.35979 -0.35705 -0.35015 -0.34393 -0.33763 -0.32880 -0.32698 -0.32194 -0.31816 -0.31485 -0.31222 -0.30477 -0.30189 -0.29199 -0.28980 -0.28553 -0.28241 -0.27686 -0.27634 -0.27502 -0.27419 -0.26509 -0.21867 -0.20807 -0.20082 -0.19643 -0.18018 -0.03618 -0.02727 -0.01637 -0.00557 0.02343 0.05010 0.05243 0.05970 0.09176 0.09347 0.09612 0.10033 0.10687 0.11107 0.11462 0.12083 0.12468 0.12611 0.13110 0.13437 0.14004 0.14135 0.14865 0.15013 0.15301 0.15523 0.16016 0.16334 0.16546 0.16995 0.17345 0.17737 0.17914 0.18219 0.18461 0.18964 0.19471 0.20002 0.20048 0.21034 0.21156 0.21559 0.22257 0.22488 0.22760 0.22814 0.23606 0.24098 0.24344 0.25205 0.25490 0.26592 0.27354 0.27805 0.28384 0.28579 0.29294 0.29729 0.30265 0.30552 0.30872 0.31605 0.31911 0.32559 0.33009 0.33531 0.34323 0.34828 0.34978 0.35852 0.35952 0.36286 0.37348 0.37791 0.38457 0.39259 0.39401 0.39438 0.39953 0.40972 0.41677 0.42336 0.42873 0.43465 0.43773 0.43919 0.44238 0.45440 0.45971 0.46902 0.47590 0.47835 0.48415 0.49280 0.50080 0.51107 0.51749 0.52608 0.53046 0.53930 0.54451 0.56394 0.57019 0.58300 0.58612 0.59604 0.61089 0.61961 0.63870 0.64528 0.65500 0.66466 0.67370 0.70184 0.70482 0.71749 0.72247 0.73351 0.75988 0.78883 0.80224 0.81676 0.82982 0.83270 0.85177 0.85731 0.86580 0.89317 0.90094 0.91459 0.92352 0.93274 0.94914 0.95340 0.96356 0.97631 0.98576 0.99133 1.00873 1.01680 1.02369 1.03756 1.04931 1.05392 1.06677 1.08768 1.08861 1.09309 1.10406 1.10771 1.11616 1.12177 1.12848 1.13600 1.15106 1.15484 1.16420 1.17086 1.19658 1.20053 1.20527 1.23359 1.24671 1.28316 1.29325 1.31604 1.32231 1.34202 1.36681 1.37707 1.40617 1.41332 1.49437 1.49607 1.55711 1.76078 1.78556 1.83185 22.28679 22.42465 22.45816 22.52706 22.54946 22.56458 22.57916 22.58490 22.61098 22.63266 22.63943 22.66100 22.67185 22.67570 22.68556 22.69545 22.70811 22.76029 22.79378 31.50898 41.53566 41.57259 41.60007 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 50 51 52 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.293419 -0.245104 -0.410160 -0.356847 -0.200431 -0.387849 -0.394494 -0.488905 -0.736140 0.259171 -0.151806 -0.081640 -0.580989 -0.233072 0.530943 -0.703424 -0.690087 -0.500509 -0.444204 0.227428 -0.356987 0.161161 -0.542404 0.207111 0.200176 0.223459 0.214982 0.219116 0.194543 0.204179 0.252852 0.206749 0.218655 0.238899 0.293913 0.197558 0.222499 0.255927 0.207271 0.211588 0.233760 0.197603 0.212268 0.211313 0.209765 0.289502 0.229811 0.217894 0.351095 0.223375 0.228577 0.245330 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C C C C C C C C C C C C C C -0.293419 -0.245104 -0.059065 -0.062934 0.006680 0.035786 0.039605 -0.090183 -0.057883 0.259171 0.087093 0.115918 -0.102563 -0.025801 0.530943 -0.060473 -0.056742 -0.211007 -0.214394 0.227428 -0.139094 0.161161 0.154879 0.00000 1.64411198e-01 4.55438217e-01 -1.42023213e+00 2.54320859e+02 8.71532172e+00 1.90780587e+02 -1.47753577e+01 8.40767720e+00 2.15839021e+02 -13.2109 -9.5281 -4.0184 -0.0007 -0.0006 -0.0004 6.9568 17.8605 24.4164 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.9099 17.6782 24.3271 30.2880 35.7400 38.4517 45.0385 85.5230 101.1672 116.6975 119.4593 140.7498 148.9540 163.4199 173.6047 181.2522 199.8049 213.8568 217.3149 233.3674 251.0070 257.4116 269.3127 281.1043 299.0812 317.2076 322.0520 339.0606 351.6681 365.2342 377.0563 409.4283 421.6045 448.4127 456.5538 497.0297 521.8706 531.7572 539.9768 554.7096 567.3125 629.4159 644.2403 706.9213 727.0936 736.2899 756.7202 770.0186 783.1781 797.3434 804.9357 809.2000 852.7112 881.6676 905.4402 907.2105 912.7370 917.3467 919.3265 946.4018 956.4834 981.1500 985.4561 994.0307 1000.5140 1017.2490 1026.3301 1048.8570 1070.7411 1086.5923 1098.0949 1110.5362 1115.0425 1125.6290 1141.9263 1147.1525 1161.9244 1166.7663 1173.7094 1187.3199 1198.6191 1210.7243 1231.9262 1243.1651 1248.2757 1270.2530 1273.0471 1283.6126 1295.8627 1301.5436 1303.7827 1316.2179 1321.9180 1335.2012 1341.5094 1353.4368 1364.4208 1372.7299 1389.2013 1393.8569 1409.4805 1413.0001 1443.6948 1450.8602 1453.8739 1455.2946 1465.0334 1465.6700 1466.7939 1469.8599 1470.2593 1473.4976 1480.5340 1481.0118 1487.5676 1490.8603 1513.4973 1601.1921 1604.7701 1615.4422 1680.9682 2932.8017 2949.8827 2954.4630 2961.3407 2968.2091 2971.0156 2976.1629 2980.7958 2989.3904 3008.7480 3009.8368 3014.2194 3045.1913 3047.7954 3049.4505 3064.4499 3066.5738 3072.1609 3072.4228 3079.4699 3079.7927 3085.3710 3101.2969 3109.6659 3128.1330 3137.6898 3150.4327 3543.5229 3573.6337 4.0724 3.1004 4.6887 3.4314 4.5220 4.9604 5.0473 3.9679 3.1697 4.1052 2.5279 2.2741 3.2100 3.9373 2.5083 2.2053 1.1792 2.4915 1.0695 2.1058 2.5918 1.8298 1.5938 2.1845 2.6921 2.9100 3.0621 2.6973 1.5009 2.2486 2.3124 3.0418 2.5267 3.3388 3.9643 4.3171 3.1590 2.8346 3.1033 1.7464 2.3216 3.1525 4.3318 4.8329 2.3052 3.2192 1.9979 3.1933 2.4239 1.6130 3.0113 1.9416 2.1277 1.5659 1.4868 1.2288 2.4387 3.2119 1.7858 1.9201 1.4088 1.1676 1.7235 2.4762 2.8693 1.9539 2.9094 2.0350 1.6717 2.1286 1.8903 1.2647 2.0408 1.7601 2.5476 1.3552 1.4959 1.5707 1.5652 1.7140 1.7910 1.3881 1.4807 1.6655 1.4918 3.3861 1.2796 1.3028 1.2546 1.3863 1.2790 1.2928 1.6270 1.4306 1.3467 1.4699 1.4796 1.2095 1.2067 1.2244 5.1425 2.5839 1.3627 1.1688 1.0761 1.0915 1.0500 1.0570 1.0449 1.0673 1.0560 1.0931 1.4364 1.1187 1.1151 1.0546 2.9557 6.3674 5.9714 6.7939 6.4559 1.0818 1.0606 1.0712 1.0332 1.0347 1.0702 1.0363 1.0621 1.0377 1.0966 1.0602 1.0994 1.1030 1.0904 1.1033 1.1001 1.0998 1.0996 1.1032 1.0988 1.0999 1.0892 1.0989 1.0876 1.0996 1.0957 1.0921 1.0776 1.0659 0.0000 0.0006 0.0016 0.0019 0.0034 0.0043 0.0060 0.0171 0.0191 0.0329 0.0213 0.0265 0.0420 0.0620 0.0445 0.0427 0.0277 0.0671 0.0298 0.0676 0.0962 0.0714 0.0681 0.1017 0.1419 0.1725 0.1871 0.1827 0.1094 0.1767 0.1937 0.3004 0.2646 0.3955 0.4869 0.6284 0.5069 0.4722 0.5331 0.3166 0.4402 0.7358 1.0593 1.4230 0.7180 1.0282 0.6741 1.1155 0.8760 0.6042 1.1496 0.7491 0.9115 0.7172 0.7182 0.5959 1.1970 1.5925 0.8892 1.0132 0.7594 0.6622 0.9861 1.4415 1.6923 1.1913 1.8056 1.3190 1.1292 1.4807 1.3430 0.9190 1.4950 1.3140 1.9573 1.0508 1.1899 1.2598 1.2704 1.4236 1.5160 1.1989 1.3240 1.5165 1.3695 3.2190 1.2218 1.2647 1.2413 1.3836 1.2810 1.3195 1.6751 1.5027 1.4280 1.5865 1.6229 1.3428 1.3721 1.4015 6.0192 3.0396 1.6734 1.4496 1.3402 1.3619 1.3278 1.3378 1.3245 1.3586 1.3450 1.3983 1.8551 1.4457 1.4539 1.3811 3.9891 9.6184 9.0605 10.4460 10.7479 5.4821 5.4378 5.5092 5.3383 5.3710 5.5658 5.4081 5.5600 5.4636 5.8487 5.6588 5.8851 6.0263 5.9679 6.0447 6.0866 6.0933 6.1148 6.1356 6.1392 6.1465 6.1091 6.2275 6.1964 6.3397 6.3559 6.3864 7.9724 8.0205 0.8484 0.5196 0.3084 1.4161 0.3146 1.7699 3.7277 4.6916 8.6909 4.9174 0.3785 0.6300 1.0133 4.1054 0.8735 0.8624 0.4788 1.0719 0.0306 1.4041 6.5263 4.7242 0.3317 5.5141 1.2968 1.6069 1.5780 24.8666 88.8888 48.1833 1.5103 4.6764 1.3701 2.5270 1.4565 2.2932 0.4923 32.6554 3.7493 106.4304 0.6008 13.2228 25.4019 13.7939 6.7328 19.7099 4.3697 13.8005 11.0475 31.1449 0.9000 0.9809 5.0803 31.8071 3.0780 3.6526 2.4822 2.0677 0.8779 1.5857 0.5625 30.1036 5.8314 23.5239 28.7541 8.1591 0.6527 4.2252 3.8807 204.0039 4.3927 0.1523 2.7100 4.4007 3.7351 17.0498 7.7588 2.5825 55.0649 2.1233 66.4624 12.4966 60.8651 12.1513 35.5493 132.3977 4.7335 2.6753 2.2149 9.0480 0.9532 2.3581 4.9877 1.2822 3.8062 9.7761 3.6494 17.1417 25.9203 14.7689 13.7349 28.0316 18.5768 21.8460 8.4770 14.2117 9.7848 15.2377 4.8676 39.1075 1.1716 5.2741 87.9696 40.6632 42.0469 19.4099 95.6997 106.3995 43.3384 6.1420 0.3400 32.0783 36.0604 19.9015 45.7105 33.9574 35.7710 21.5154 33.1107 38.7173 25.5422 43.2296 9.5303 77.3068 41.7401 47.9183 3.9560 42.5394 95.8257 4.2230 19.5685 45.3156 37.1233 19.8737 18.0294 22.3284 16.8869 1.0332 11.6239 35.2750 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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