Gaussian 09 GINC-KIMIK2028 CBGUSER 000191675 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.21339999999987 0 1 AuxInfo=1/0/N:20,21,13,16,10,17,15,18,12,14,7,11,6,19,8,9,4,3,5,2,1/E:(1,2)/CRV:7.3,8.3,10.3,12.3,14.3,16.3/rA:53OCCCCCCCC3CC3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s3s4;s2;s4s6;s4;s3;s2;s2;s8;s8;s9;s11s14;s9;s12;s17;s18;s19;s19;s3;s4;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s12;s12;s13;s13;s13;s14;s1;s15;s16;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15513.inp" -scrdir="/scratch/" chk=000191675.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000191675 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 16 12 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 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R53 R54 1 1 2 2 2 2 3 3 3 4 4 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 5 40 3 6 10 11 5 9 22 5 7 8 23 24 7 25 26 27 28 12 13 29 14 16 30 31 32 15 33 17 34 35 36 37 38 15 39 41 42 43 44 18 45 46 19 47 20 21 48 49 50 51 52 53 1.4471 0.9717 1.5642 1.5457 1.5442 1.5168 1.5541 1.5137 1.1198 1.5415 1.5414 1.5519 1.1215 1.1162 1.5349 1.1102 1.1039 1.1053 1.1083 1.5444 1.5339 1.1219 1.3465 1.4952 1.0937 1.0949 1.0963 1.3408 1.086 1.5358 1.109 1.107 1.0951 1.0948 1.0956 1.4613 1.0867 1.0878 1.0984 1.0982 1.0993 1.4988 1.1093 1.1123 1.3415 1.0897 1.5009 1.4973 1.0979 1.097 1.098 1.0978 1.0965 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 5 3 3 3 6 6 10 2 2 2 5 5 9 5 5 5 7 7 8 1 1 1 3 3 4 2 2 2 7 7 25 4 4 4 6 6 27 4 4 4 12 12 13 3 3 14 2 2 2 30 30 31 2 2 15 8 8 8 17 17 34 8 8 8 36 36 37 9 9 15 11 11 14 9 9 9 42 42 43 12 12 12 18 18 45 17 17 19 18 18 20 19 19 19 48 48 49 19 19 19 51 51 52 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 21 21 21 40 6 10 11 10 11 11 5 9 22 9 22 22 7 8 23 8 23 23 3 4 24 4 24 24 7 25 26 25 26 26 6 27 28 27 28 28 12 13 29 13 29 29 14 16 16 30 31 32 31 32 32 15 33 33 17 34 35 34 35 35 36 37 38 37 38 38 15 39 39 14 41 41 42 43 44 43 44 44 18 45 46 45 46 46 19 47 47 20 21 21 48 49 50 49 50 50 51 52 53 52 53 53 110.5755 108.5516 109.0733 112.2063 109.2759 110.6993 106.9843 112.6223 112.536 106.6756 109.2447 106.8085 108.6949 110.7309 111.0184 106.478 111.6088 108.3393 108.467 109.3243 106.004 106.8217 113.4676 110.3509 110.5646 113.1963 108.5183 110.251 108.5579 109.8748 106.176 112.8345 109.1094 109.7001 110.1301 108.3448 106.5251 112.1953 111.2797 107.1542 110.4669 107.0759 108.4529 121.6688 116.0706 122.2571 111.8533 111.3823 110.8062 107.4642 107.8996 107.2272 121.9979 115.5395 122.4392 114.1794 109.2481 108.9441 109.273 109.5548 105.2603 111.7818 111.6649 111.1004 107.59 107.3481 107.1131 120.8163 122.3572 116.819 120.8458 122.3377 116.8155 111.8749 112.5525 110.9328 106.871 107.4316 106.8768 111.0005 110.0663 109.7713 109.2373 111.1908 105.4273 125.3008 114.0055 120.6937 121.2501 124.1568 114.5924 111.2158 112.7452 110.9599 107.1262 107.3585 107.1649 110.9309 111.6206 112.2239 107.5725 107.1206 107.117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 40 40 40 6 6 6 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 3 3 3 6 6 6 11 11 11 3 3 6 6 10 10 2 2 2 9 9 9 22 22 22 2 2 5 5 22 22 7 7 7 8 8 8 23 23 23 5 5 5 8 8 8 23 23 23 5 5 5 7 7 7 23 23 23 2 2 2 25 25 25 26 26 26 4 4 4 13 13 13 29 29 29 4 4 4 12 12 12 29 29 29 3 3 16 16 3 3 3 14 14 14 2 2 33 33 8 8 8 34 34 34 35 35 35 9 9 39 39 12 12 45 45 46 46 17 17 47 47 18 18 18 21 21 21 18 18 18 20 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 4 24 5 9 22 5 9 22 5 9 22 7 25 26 7 25 26 7 25 26 30 31 32 30 31 32 30 31 32 15 33 15 33 15 33 1 4 24 1 4 24 1 4 24 14 16 14 16 14 16 1 3 24 1 3 24 1 3 24 6 27 28 6 27 28 6 27 28 12 13 29 12 13 29 12 13 29 4 27 28 4 27 28 4 27 28 17 34 35 17 34 35 17 34 35 36 37 38 36 37 38 36 37 38 15 39 15 39 42 43 44 42 43 44 14 41 14 41 18 45 46 18 45 46 18 45 46 11 41 11 41 19 47 19 47 19 47 20 21 20 21 48 49 50 48 49 50 51 52 53 51 52 53 62.5265 -174.817 -56.8814 -34.1089 -158.1312 82.7541 -153.0869 82.8908 -36.224 88.5547 -35.4676 -154.5824 64.1703 -56.4067 -172.3024 -176.9793 62.4438 -53.4519 -59.4011 -179.978 64.1262 62.1474 -177.5694 -58.293 -56.3783 63.9049 -176.8187 -176.2692 -55.9859 63.2904 25.2078 -156.5134 146.6481 -35.0731 -94.3787 83.9001 93.0892 -24.9939 -149.7067 -141.0889 100.828 -23.8849 -23.6947 -141.7777 93.5094 25.9527 -154.7158 -99.9188 79.4126 143.8827 -36.7859 -59.9863 60.0018 -175.4006 64.5727 -175.4391 -50.8416 -177.5536 -57.5654 67.0321 -30.6256 -153.3828 90.2712 -154.8481 82.3947 -33.9513 85.796 -36.9613 -153.3073 57.4133 -178.2409 -59.8346 -178.5259 -54.1801 64.2262 -59.2455 65.1002 -176.4935 -29.867 92.3184 -151.5329 90.6874 -147.1272 -30.9785 -153.6009 -31.4155 84.7332 60.1257 -62.5588 -177.0532 -64.6699 172.6457 58.1512 177.4204 54.7359 -59.7586 -52.5219 68.0694 -172.4146 72.7939 -166.6147 -47.0987 -170.1443 -49.5529 69.963 -2.0715 178.9597 178.6386 -0.3302 -52.9745 -173.33 66.9724 126.3526 5.9971 -113.7004 -1.3718 178.2573 -179.5316 0.0975 -174.2016 64.7371 -50.8734 -51.5307 -172.5919 71.7975 63.31 -57.7512 -173.3617 -11.8155 168.5356 167.2085 -12.4405 119.3158 -60.7291 -119.1362 60.819 -3.1935 176.7616 179.4895 -0.1899 -0.4629 179.8577 -125.9742 -5.6251 114.5919 53.734 174.0831 -65.6999 109.6911 -130.3552 -10.094 -70.0074 49.9463 170.2075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 318 318 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 53 53 53 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= 18145 NPrTT= 89790 LenC2= 16691 LenP2D= 52690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.83D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00204 0.00232 0.00305 0.00309 0.00410 0.00499 0.00624 0.00738 0.00816 0.00830 0.01002 0.01070 0.01162 0.01261 0.01388 0.01446 0.01646 0.01863 0.01952 0.02229 0.02281 0.02375 0.02850 0.03357 0.03446 0.03589 0.03845 0.04222 0.04413 0.04559 0.04587 0.04731 0.04782 0.04797 0.04907 0.05062 0.05389 0.05424 0.05437 0.05449 0.05463 0.05512 0.05521 0.05627 0.06121 0.06332 0.06959 0.06989 0.07050 0.07077 0.07244 0.07269 0.07338 0.07758 0.08228 0.08348 0.08448 0.08842 0.09215 0.09419 0.11373 0.12489 0.12829 0.13176 0.14572 0.15069 0.15793 0.15973 0.15994 0.15996 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16008 0.16014 0.16017 0.16031 0.16085 0.16335 0.16641 0.17559 0.18183 0.19715 0.20185 0.21390 0.21939 0.22306 0.22364 0.24035 0.24296 0.24943 0.24987 0.25350 0.26187 0.27237 0.27458 0.27732 0.28157 0.28541 0.28658 0.29106 0.29529 0.29783 0.30340 0.31209 0.31392 0.31648 0.31758 0.32254 0.32325 0.32487 0.32559 0.32628 0.32753 0.32764 0.32874 0.33032 0.33127 0.33240 0.33306 0.33343 0.33756 0.33849 0.33874 0.33899 0.33927 0.33965 0.34012 0.34049 0.34136 0.34193 0.34246 0.34303 0.34349 0.34400 0.34754 0.35066 0.35155 0.35257 0.36120 0.37288 0.38353 0.52424 0.53315 0.55642 0.59000 RFO step: Lambda=-3.83840482D-08. 1 2 3 0.00133833 0.00000154 0.00000000 0.00000104 0.00000003 0.00000003 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 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 2.80488 1.87184 2.97151 2.93925 2.94363 2.88799 2.97660 2.89625 2.10384 2.91344 2.94830 2.94772 2.09523 2.09630 2.93128 2.09032 2.09488 2.09048 2.09098 2.94400 2.93058 2.09717 2.58885 2.86031 2.09385 2.08980 2.08864 2.57880 2.07710 2.93954 2.09220 2.09768 2.09177 2.08652 2.09091 2.77927 2.07521 2.07278 2.09523 2.08612 2.09626 2.86311 2.09779 2.08836 2.57976 2.08435 2.87618 2.87181 2.09536 2.08620 2.09536 2.09535 2.09551 2.08300 1.89458 1.89080 1.90506 1.96271 1.91022 1.92692 1.86767 1.97975 1.98875 1.85695 1.91184 1.84290 1.87381 1.92094 1.97064 1.83955 1.95366 1.88457 1.88867 1.95086 1.85909 1.89276 1.96332 1.88434 1.91237 1.97199 1.88537 1.90818 1.90050 1.92088 1.87406 1.97508 1.89737 1.90633 1.91998 1.89546 1.86652 1.98575 1.93667 1.86007 1.93130 1.85922 1.88505 2.10228 2.04213 2.13872 1.92462 1.93805 1.93647 1.88426 1.89429 1.88454 2.13526 2.03653 2.10959 2.01681 1.92131 1.88269 1.89895 1.89300 1.84295 1.94721 1.94904 1.93063 1.87579 1.88129 1.87672 2.12460 2.09017 2.06828 2.10522 2.10669 2.07102 1.95277 1.95301 1.93324 1.88131 1.85698 1.88228 1.95448 1.89639 1.91937 1.89989 1.93599 1.85446 2.24310 1.99556 2.04449 2.10778 2.17765 1.99774 1.93883 1.95073 1.93917 1.88569 1.85906 1.88681 1.92957 1.92839 1.97547 1.85794 1.88177 1.88611 1.08136 -3.05091 -0.99395 -0.51062 -2.71413 1.50782 -2.58936 1.49031 -0.57092 1.62396 -0.57956 -2.64079 1.10502 -0.99848 -3.03263 -3.10268 1.07701 -0.95714 -1.05125 3.12844 1.09429 1.09519 -3.10016 -1.00417 -0.97145 1.11638 -3.07081 -3.05969 -0.97186 1.12413 0.40848 -2.79725 2.52251 -0.68323 -1.68321 1.39424 1.55398 -0.53668 -2.64891 -2.48556 1.70696 -0.40526 -0.47276 -2.56342 1.60754 0.43826 -2.71400 -1.80041 1.33052 2.48979 -0.66246 -1.07081 1.07231 -3.11478 1.12622 -3.01385 -0.91775 -3.09876 -0.95565 1.14045 -0.48948 -2.62810 1.62425 -2.69610 1.44846 -0.58237 1.51002 -0.62860 -2.65943 0.93624 3.12769 -1.10738 3.11558 -0.97616 1.07196 -1.09296 1.09848 -3.13659 -0.58267 1.54333 -2.70252 1.51218 -2.64501 -0.60768 -2.72113 -0.59514 1.44220 1.01160 -1.14778 3.13271 -1.18269 2.94111 0.93842 3.05572 0.89634 -1.10635 -0.99898 1.10065 -3.09303 1.22260 -2.96096 -0.87145 -3.03178 -0.93215 1.15736 -0.06315 3.09684 3.08971 -0.03349 -0.90366 -3.01706 1.16515 2.22703 0.11363 -1.98734 -0.03885 3.07788 -3.11367 0.00306 3.05758 0.95839 -1.06465 -1.05455 3.12945 1.10640 0.94202 -1.15717 3.10297 -0.15820 3.00776 2.96521 -0.15201 2.13385 -0.99788 -2.05219 1.09927 -0.01776 3.13370 -3.13870 0.00771 -0.00722 3.13920 -2.10547 0.00217 2.11146 1.03177 3.13941 -1.03449 2.06292 -2.16807 -0.05020 -1.07412 0.97808 3.09594 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 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-0.00003 -0.00003 -0.00001 -0.00003 0.00000 0.00005 0.00002 0.00012 -0.00008 0.00000 0.00014 -0.00006 -0.00013 -0.00004 0.00004 0.00000 -0.00001 -0.00005 -0.00003 0.00002 0.00003 0.00006 -0.00012 0.00017 -0.00005 -0.00008 -0.00008 0.00015 0.00001 0.00000 0.00000 0.00003 -0.00013 0.00003 0.00003 0.00003 0.00001 0.00000 -0.00006 0.00006 0.00004 -0.00006 0.00002 -0.00005 -0.00003 0.00005 -0.00002 0.00001 0.00004 0.00000 -0.00016 -0.00014 0.00010 0.00008 0.00013 0.00003 0.00001 -0.00004 0.00002 0.00003 -0.00005 0.00005 0.00002 -0.00003 0.00004 0.00000 -0.00008 -0.00009 0.00007 0.00007 -0.00006 0.00010 -0.00010 0.00009 0.00010 0.00004 -0.00023 -0.00038 -0.00036 -0.00020 -0.00035 -0.00033 -0.00012 -0.00027 -0.00024 0.00034 0.00033 0.00032 0.00026 0.00026 0.00025 0.00031 0.00030 0.00030 -0.00009 -0.00011 -0.00010 0.00004 0.00002 0.00003 -0.00013 -0.00016 -0.00014 0.00038 0.00043 0.00035 0.00040 0.00044 0.00050 0.00002 0.00010 0.00005 0.00009 0.00018 0.00013 0.00020 0.00029 0.00024 0.00001 0.00004 -0.00007 -0.00003 -0.00013 -0.00010 -0.00006 -0.00013 -0.00004 -0.00008 -0.00015 -0.00005 0.00006 -0.00001 0.00008 0.00024 0.00027 0.00026 0.00008 0.00011 0.00011 0.00016 0.00019 0.00018 0.00006 0.00027 0.00006 0.00008 0.00029 0.00008 -0.00006 0.00015 -0.00005 -0.00033 -0.00037 -0.00031 -0.00034 -0.00037 -0.00031 -0.00035 -0.00038 -0.00032 0.00025 0.00036 0.00031 0.00016 0.00026 0.00022 0.00027 0.00038 0.00034 0.00113 0.00110 0.00105 0.00133 0.00130 0.00124 0.00126 0.00123 0.00117 0.00015 0.00010 0.00012 0.00007 -0.00037 -0.00029 -0.00035 -0.00033 -0.00026 -0.00032 -0.00024 -0.00015 -0.00030 -0.00021 -0.00020 -0.00021 -0.00019 -0.00035 -0.00036 -0.00034 -0.00034 -0.00035 -0.00033 -0.00003 -0.00012 0.00002 -0.00007 -0.00224 -0.00201 -0.00238 -0.00216 -0.00213 -0.00190 0.00037 0.00019 0.00013 -0.00005 -0.00094 -0.00084 -0.00094 -0.00078 -0.00067 -0.00078 0.00192 0.00184 0.00181 0.00175 0.00167 0.00164 2.80493 1.87183 2.97138 2.93918 2.94372 2.88800 2.97660 2.89625 2.10385 2.91333 2.94838 2.94782 2.09527 2.09631 2.93128 2.09034 2.09487 2.09046 2.09099 2.94394 2.93061 2.09719 2.58888 2.86030 2.09385 2.08978 2.08861 2.57884 2.07707 2.93969 2.09217 2.09766 2.09174 2.08650 2.09090 2.77918 2.07521 2.07279 2.09523 2.08611 2.09624 2.86306 2.09773 2.08833 2.57979 2.08433 2.87613 2.87183 2.09533 2.08620 2.09537 2.09533 2.09555 2.08297 1.89458 1.89069 1.90503 1.96271 1.91025 1.92707 1.86762 1.97973 1.98873 1.85681 1.91197 1.84288 1.87387 1.92089 1.97085 1.83954 1.95356 1.88449 1.88869 1.95082 1.85901 1.89279 1.96340 1.88439 1.91235 1.97191 1.88539 1.90823 1.90054 1.92088 1.87403 1.97505 1.89735 1.90630 1.91998 1.89551 1.86655 1.98587 1.93659 1.86007 1.93144 1.85916 1.88492 2.10225 2.04217 2.13871 1.92460 1.93800 1.93644 1.88428 1.89432 1.88459 2.13514 2.03670 2.10954 2.01674 1.92123 1.88284 1.89896 1.89300 1.84295 1.94724 1.94891 1.93066 1.87582 1.88132 1.87673 2.12459 2.09011 2.06834 2.10526 2.10663 2.07103 1.95273 1.95298 1.93329 1.88130 1.85699 1.88232 1.95448 1.89623 1.91924 1.89999 1.93607 1.85459 2.24313 1.99557 2.04445 2.10780 2.17768 1.99770 1.93888 1.95076 1.93913 1.88573 1.85905 1.88673 1.92948 1.92846 1.97554 1.85789 1.88187 1.88601 1.08145 -3.05081 -0.99391 -0.51085 -2.71452 1.50746 -2.58957 1.48996 -0.57125 1.62384 -0.57983 -2.64103 1.10536 -0.99815 -3.03230 -3.10241 1.07726 -0.95689 -1.05094 3.12874 1.09459 1.09510 -3.10027 -1.00427 -0.97141 1.11640 -3.07078 -3.05982 -0.97202 1.12399 0.40886 -2.79682 2.52285 -0.68282 -1.68276 1.39474 1.55399 -0.53658 -2.64885 -2.48547 1.70714 -0.40514 -0.47255 -2.56312 1.60778 0.43826 -2.71396 -1.80047 1.33049 2.48966 -0.66256 -1.07087 1.07218 -3.11482 1.12615 -3.01399 -0.91780 -3.09870 -0.95566 1.14053 -0.48924 -2.62783 1.62452 -2.69602 1.44857 -0.58226 1.51018 -0.62841 -2.65925 0.93630 3.12795 -1.10732 3.11566 -0.97587 1.07204 -1.09302 1.09863 -3.13664 -0.58300 1.54296 -2.70283 1.51184 -2.64538 -0.60799 -2.72148 -0.59552 1.44187 1.01185 -1.14743 3.13302 -1.18254 2.94137 0.93864 3.05600 0.89672 -1.10602 -0.99785 1.10175 -3.09199 1.22393 -2.95966 -0.87021 -3.03052 -0.93092 1.15853 -0.06300 3.09694 3.08983 -0.03342 -0.90403 -3.01735 1.16480 2.22670 0.11337 -1.98766 -0.03908 3.07773 -3.11397 0.00284 3.05738 0.95819 -1.06485 -1.05490 3.12909 1.10606 0.94168 -1.15752 3.10263 -0.15824 3.00764 2.96523 -0.15208 2.13160 -0.99989 -2.05458 1.09711 -0.01989 3.13180 -3.13834 0.00790 -0.00708 3.13915 -2.10641 0.00133 2.11052 1.03099 3.13873 -1.03527 2.06484 -2.16622 -0.04839 -1.07237 0.97975 3.09759 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.009524 0.001339 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.638182e-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 R53 R54 1 1 2 2 2 2 3 3 3 4 4 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 5 40 3 6 10 11 5 9 22 5 7 8 23 24 7 25 26 27 28 12 13 29 14 16 30 31 32 15 33 17 34 35 36 37 38 15 39 41 42 43 44 18 45 46 19 47 20 21 48 49 50 51 52 53 1.4843 0.9905 1.5725 1.5554 1.5577 1.5283 1.5751 1.5326 1.1133 1.5417 1.5602 1.5599 1.1087 1.1093 1.5512 1.1062 1.1086 1.1062 1.1065 1.5579 1.5508 1.1098 1.37 1.5136 1.108 1.1059 1.1053 1.3646 1.0992 1.5555 1.1071 1.11 1.1069 1.1041 1.1065 1.4707 1.0982 1.0969 1.1087 1.1039 1.1093 1.5151 1.1101 1.1051 1.3652 1.103 1.522 1.5197 1.1088 1.104 1.1088 1.1088 1.1089 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 5 3 3 3 6 6 10 2 2 2 5 5 9 5 5 5 7 7 8 1 1 1 3 3 4 2 2 2 7 7 25 4 4 4 6 6 27 4 4 4 12 12 13 3 3 14 2 2 2 30 30 31 2 2 15 8 8 8 17 17 34 8 8 8 36 36 37 9 9 15 11 11 14 9 9 9 42 42 43 12 12 12 18 18 45 17 17 19 18 18 20 19 19 19 48 48 49 19 19 19 51 51 52 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 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 20 20 20 21 21 21 21 21 21 40 6 10 11 10 11 11 5 9 22 9 22 22 7 8 23 8 23 23 3 4 24 4 24 24 7 25 26 25 26 26 6 27 28 27 28 28 12 13 29 13 29 29 14 16 16 30 31 32 31 32 32 15 33 33 17 34 35 34 35 35 36 37 38 37 38 38 15 39 39 14 41 41 42 43 44 43 44 44 18 45 46 45 46 46 19 47 47 20 21 21 48 49 50 49 50 50 51 52 53 52 53 53 108.5514 108.3351 109.1516 112.4549 109.4473 110.4042 107.0095 113.4312 113.9468 106.3952 109.5404 105.5905 107.3613 110.0617 112.9094 105.3984 111.9363 107.9778 108.2125 111.7763 106.5182 108.4474 112.4901 107.9647 109.5706 112.9866 108.0237 109.3305 108.8907 110.0582 107.3757 113.1636 108.7111 109.2244 110.0065 108.6021 106.9439 113.7751 110.9632 106.5744 110.6554 106.5254 108.0057 120.4519 117.0056 122.5395 110.2725 111.0421 110.9518 107.9604 108.5347 107.976 122.3413 116.6846 120.8704 115.5549 110.0828 107.8704 108.8016 108.4609 105.5931 111.5668 111.6719 110.6167 107.4749 107.7897 107.5284 121.7304 119.758 118.5034 120.6203 120.7042 118.6606 111.8856 111.8993 110.7664 107.7914 106.3972 107.8467 111.9836 108.6552 109.9721 108.8557 110.9242 106.2529 128.5201 114.3371 117.1405 120.7669 124.7702 114.4623 111.087 111.7688 111.106 108.0422 106.516 108.1061 110.5563 110.4885 113.186 106.4522 107.8176 108.066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 40 40 40 6 6 6 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 3 3 3 6 6 6 11 11 11 3 3 6 6 10 10 2 2 2 9 9 9 22 22 22 2 2 5 5 22 22 7 7 7 8 8 8 23 23 23 5 5 5 8 8 8 23 23 23 5 5 5 7 7 7 23 23 23 2 2 2 25 25 25 26 26 26 4 4 4 13 13 13 29 29 29 4 4 4 12 12 12 29 29 29 3 3 16 16 3 3 3 14 14 14 2 2 33 33 8 8 8 34 34 34 35 35 35 9 9 39 39 12 12 45 45 46 46 17 17 47 47 18 18 18 21 21 21 18 18 18 20 20 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 5 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 3 4 24 5 9 22 5 9 22 5 9 22 7 25 26 7 25 26 7 25 26 30 31 32 30 31 32 30 31 32 15 33 15 33 15 33 1 4 24 1 4 24 1 4 24 14 16 14 16 14 16 1 3 24 1 3 24 1 3 24 6 27 28 6 27 28 6 27 28 12 13 29 12 13 29 12 13 29 4 27 28 4 27 28 4 27 28 17 34 35 17 34 35 17 34 35 36 37 38 36 37 38 36 37 38 15 39 15 39 42 43 44 42 43 44 14 41 14 41 18 45 46 18 45 46 18 45 46 11 41 11 41 19 47 19 47 19 47 20 21 20 21 48 49 50 48 49 50 51 52 53 51 52 61.9576 -174.8041 -56.9489 -29.2562 -155.5083 86.3919 -148.3597 85.3883 -32.7115 93.0459 -33.2061 -151.306 63.3129 -57.2086 -173.7567 -177.7703 61.7081 -54.84 -60.2323 179.2461 62.6981 62.7499 -177.6261 -57.5345 -55.66 63.964 -175.9444 -175.3074 -55.6834 64.4082 23.4041 -160.2709 144.529 -39.146 -96.4408 79.8843 89.0365 -30.7496 -151.7712 -142.4122 97.8017 -23.2198 -27.0869 -146.873 92.1055 25.1102 -155.5006 -103.1558 76.2334 142.6545 -37.9563 -61.3527 61.4387 -178.464 64.5278 -172.6807 -52.5834 -177.5459 -54.7545 65.3428 -28.0451 -150.5792 93.0628 -154.4752 82.9907 -33.3673 86.5178 -36.0163 -152.3742 53.6427 179.2032 -63.4484 178.5097 -55.9298 61.4187 -62.622 62.9384 -179.7131 -33.3843 88.4262 -154.8432 86.6415 -151.548 -34.8174 -155.9094 -34.0989 82.6317 57.9603 -65.7631 179.491 -67.7633 168.5133 53.7674 175.0799 51.3565 -63.3894 -57.2373 63.0623 -177.2177 70.05 -169.6503 -49.9304 -173.708 -53.4083 66.3116 -3.6183 177.4359 177.0272 -1.9186 -51.7759 -172.865 66.7582 127.5995 6.5104 -113.8664 -2.2257 176.3495 -178.4 0.1752 175.1864 54.912 -61.0002 -60.4211 179.3044 63.3922 53.9735 -66.301 177.7869 -9.0644 172.3317 169.8942 -8.7097 122.2604 -57.1742 -117.582 62.9834 -1.0175 179.5479 -179.8345 0.4418 -0.4135 179.8629 -120.6346 0.1242 120.9777 59.1161 179.8748 -59.2717 118.1965 -124.221 -2.8765 -61.5426 56.0398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.21339999999987 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 53 H 1S 2S 1 -0.1003 1.5000 -0.7706 1.6893 -132.0533 -131.7874 -125.2971 1.2342 -0.2352 -3.8792 -2.3407 -2.0748 4.4155 1.2342 -0.2352 -3.8792 -28.8200 12.4537 -13.6943 9.5381 -5.1358 -2.6616 -21.8142 12.6735 6.3576 9.5538 -5184.1532 -2740.6259 -900.5735 -46.1086 -79.7082 -36.2240 44.8910 -31.9580 50.1101 -1319.6024 -1037.4327 -636.8489 1.7100 -10.8839 -14.1829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.21339999999987 AuxInfo=1/0/N:20,21,13,16,10,17,15,18,12,14,7,11,6,19,8,9,4,3,5,2,1/E:(1,2)/CRV:7.3,8.3,10.3,12.3,14.3,16.3/rA:53OCCCCCCCC3CC3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s3s4;s2;s4s6;s4;s3;s2;s2;s8;s8;s9;s11s14;s9;s12;s17;s18;s19;s19;s3;s4;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s12;s12;s13;s13;s13;s14;s1;s15;s16;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4226952 0.2115917 0.1706693 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= 267 267 267 267 267 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 18145 NPrTT= 89790 LenC2= 16507 LenP2D= 51767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.90D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 269 269 269 269 269 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -854.755768574571 -854.918258173480 -0.162489598909 -855.282263209300 -0.364005035820 -855.289369033633 -0.007105824333 -855.302177990209 -0.012808956576 -855.303920878466 -0.001742888257 -855.303964725444 -0.000043846978 -855.303972684917 -0.000007959473 -855.303830261883 0.000142423034 -855.303830382432 -0.000000120549 -855.303830890797 -0.000000508364 -855.303831193976 -0.000000303179 -855.303831216798 -0.000000022822 -855.303831217486 -0.000000000688 -855.303831217691 -0.000000000206 -855.303831217744 -0.000000000052 -855.303831218 16 8.515361286025e+02 -5.694083284636e+03 2.133842532580e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.94785443e-02 5.90132837e-01 -3.03176986e-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 53 8 6 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 1 1 1 -0.006161809 -0.026604961 -0.004329016 -0.003661849 -0.002065562 -0.005800715 -0.004169112 0.002510682 0.005849619 0.008333482 0.004209726 0.003101562 0.005519730 0.004135851 -0.000101533 -0.006709309 -0.001712527 -0.006149637 -0.002098775 -0.006739256 0.001535093 -0.001032281 -0.003600535 -0.007917354 -0.000428967 0.003225655 -0.017579462 0.000017200 0.004054902 0.002639666 -0.011442361 -0.014253301 -0.004547639 -0.002085151 -0.003547167 -0.007052556 -0.001504516 -0.002801165 0.000366764 -0.002635048 0.001109585 0.017516167 0.012636202 0.013757613 0.007213408 0.004344925 0.006457932 -0.002105494 -0.004349090 0.001430444 0.006366997 -0.008426956 -0.014025667 0.006606725 0.009055629 0.012082492 -0.002888071 0.007337531 -0.000551001 -0.002436329 -0.011941176 -0.002088727 0.003127664 0.003078231 -0.000208040 0.004176211 -0.003270131 -0.004489423 -0.007158451 -0.003995848 0.003022567 0.006795998 0.001077361 0.002150141 0.001415085 -0.002437477 0.001129216 0.002496742 0.000874754 -0.000025991 0.000682679 0.001051032 0.000817962 0.000754987 0.001118224 0.003920930 0.006053456 -0.002005360 -0.003598935 -0.008409900 -0.004766380 -0.001855003 0.005335053 0.001545241 0.006106798 -0.000001549 -0.003374173 -0.002590237 0.007967360 0.002058821 -0.000293072 0.001493286 0.001207169 -0.001443308 0.000392651 0.000614657 0.003826323 0.006549397 -0.005360970 -0.003214487 0.001008294 0.005575098 -0.004388912 -0.001421327 0.005723821 0.005471934 -0.002111964 0.000190022 0.009190108 -0.012621081 -0.001161276 0.000299785 0.007236279 0.002571281 -0.004317321 -0.004965996 0.002277385 0.002766418 0.002525580 -0.004149565 0.000955966 -0.004979682 -0.000471852 -0.001915044 -0.000665016 0.005106261 -0.004170896 -0.001806155 0.007908821 -0.001841723 -0.002407765 0.001795711 0.005577317 0.003763343 0.002387435 -0.004749588 -0.000448215 -0.000114853 0.005305094 -0.005253394 0.002132650 0.004861549 0.005089591 0.001224087 0.005613183 -0.004875189 0.000991525 0.003101674 -0.000026171 0.026604961 0.005691725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -855.316542474478 -855.316555854496 -0.000013380019 -855.316555807757 0.000000046739 -855.316555882926 -0.000000075169 -855.316555889467 -0.000000006541 -855.316555890742 -0.000000001275 -855.316555890787 -0.000000000045 -855.316555890777 0.000000000010 -855.316555891 8 8.505894962056e+02 -5.613176411168e+03 2.093941579053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367122. IVT= 247172 IEndB= 247172 NGot= 939524096 MDV= 229555275 LenX= 229555275 LenY= 229479758 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= 37675 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 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 -18.751970 -9.940560 -9.910054 -9.909404 -9.903840 -9.898029 -9.894838 -9.894615 -9.893830 -9.892894 -9.885969 -9.885399 -9.881543 -9.881460 -9.880625 -9.880282 -9.878722 -9.878655 -9.877936 -9.876179 -9.869324 -0.918019 -0.776014 -0.735715 -0.724030 -0.713133 -0.692653 -0.673376 -0.648467 -0.647757 -0.615018 -0.609895 -0.601068 -0.594754 -0.551523 -0.549437 -0.536504 -0.510835 -0.490458 -0.473687 -0.452212 -0.449390 -0.440353 -0.417447 -0.409224 -0.400761 -0.396372 -0.392106 -0.381080 -0.375403 -0.372851 -0.366281 -0.362579 -0.360385 -0.356480 -0.351953 -0.341778 -0.335914 -0.332206 -0.331020 -0.325732 -0.318204 -0.316269 -0.315530 -0.306786 -0.305479 -0.297773 -0.292840 -0.287490 -0.278796 -0.273611 -0.269851 -0.264808 -0.263634 -0.253132 -0.248803 -0.238588 -0.212665 -0.189685 -0.175782 -0.055088 0.002750 0.039516 0.044773 0.064057 0.084740 0.090136 0.096060 0.101811 0.106919 0.108218 0.109727 0.114126 0.119141 0.122090 0.125292 0.134061 0.136549 0.143299 0.145353 0.147207 0.148701 0.152141 0.154308 0.156420 0.160861 0.163449 0.170690 0.173327 0.175849 0.180522 0.183835 0.187172 0.188864 0.198477 0.199968 0.203693 0.206867 0.211548 0.212485 0.219437 0.220840 0.222705 0.224812 0.229141 0.236999 0.239373 0.243498 0.244794 0.251754 0.253309 0.261507 0.267671 0.270921 0.275653 0.281186 0.288036 0.295935 0.299716 0.305920 0.309889 0.321506 0.332744 0.341043 0.345430 0.352070 0.359676 0.365955 0.368629 0.371992 0.376662 0.382032 0.388219 0.391527 0.394033 0.400976 0.414864 0.422136 0.428067 0.435366 0.438651 0.442091 0.451765 0.458382 0.464515 0.464840 0.466154 0.479926 0.486950 0.489546 0.501100 0.506915 0.510507 0.514601 0.522488 0.530168 0.542056 0.553963 0.560562 0.562693 0.571373 0.584999 0.603824 0.613248 0.620502 0.626840 0.635542 0.642179 0.657636 0.682498 0.701069 0.729551 0.740572 0.755848 0.774450 0.780165 0.806220 0.812751 0.840679 0.864535 0.872096 0.877448 0.885736 0.917083 0.921414 0.929559 0.952680 0.962961 0.970947 0.985760 0.993919 1.007742 1.012188 1.021065 1.030470 1.036963 1.046284 1.058665 1.074325 1.080106 1.089998 1.097080 1.102548 1.118239 1.124665 1.126384 1.130974 1.139121 1.161743 1.170216 1.175464 1.189385 1.197030 1.207165 1.225560 1.236583 1.241499 1.261479 1.274896 1.296991 1.311280 1.321332 1.327199 1.349518 1.374208 1.396381 1.409784 1.455249 1.467396 1.500637 1.539414 1.639548 1.818848 22.387132 22.425646 22.506722 22.534022 22.585730 22.613527 22.619541 22.643387 22.649676 22.662149 22.667956 22.681136 22.692288 22.700186 22.706114 22.727662 22.749587 22.759497 22.765981 22.783591 41.553561 29.118059 15.958827 15.959107 15.956233 15.956051 15.958038 15.955595 15.955055 15.955806 15.955307 15.957039 15.958610 15.955938 15.957206 15.955934 15.956586 15.955759 15.956957 15.957719 15.957296 15.956704 2.509391 1.387730 1.373005 1.436802 1.420792 1.490966 1.416572 1.438372 1.445925 1.350167 1.493807 1.420757 1.442141 1.456559 1.443121 1.372153 1.378500 1.334890 1.348399 1.250842 1.300075 1.040327 1.162364 1.008210 1.105050 1.134158 1.192708 1.125178 0.976277 0.962904 1.083386 1.129574 1.059360 1.174196 1.096367 1.110917 1.165554 1.198955 1.014804 1.161246 1.201055 1.106062 1.305993 1.238796 1.210402 1.405993 1.246942 1.357353 1.535632 1.341222 1.223660 1.312826 1.302839 1.327817 1.331548 1.552650 2.093672 1.186602 1.347357 1.385275 1.415483 1.355020 1.442585 1.149792 1.125866 1.101907 1.174937 1.081473 1.057294 1.258054 1.105658 1.086032 1.116210 1.120995 1.212452 1.088240 1.065649 1.181992 1.150497 1.157464 1.157616 1.107292 1.193247 1.089218 1.259822 1.299145 1.171498 1.203525 1.227475 1.196791 1.285773 1.202391 1.050741 1.225892 1.247966 1.362263 1.273241 1.330441 1.361137 1.187435 1.214594 1.190270 1.357503 1.312911 1.405474 1.505039 1.346579 1.361940 1.448385 1.537962 1.414019 1.393488 1.366651 1.485427 1.519021 1.490228 1.375260 1.492127 1.407333 1.634866 1.328855 1.617044 1.462701 1.496950 2.047856 1.892249 1.864879 1.844821 1.683933 1.592237 2.086669 1.889262 2.043139 1.728133 1.950717 1.979365 1.947738 2.046656 1.804681 1.975010 1.917882 2.058451 1.870885 1.983272 2.095285 1.991968 2.213881 1.797887 2.015889 2.134189 1.935619 2.129968 2.358018 2.015043 2.182706 2.274804 2.258063 1.977269 2.207328 2.092838 2.055758 2.187728 2.027816 2.357185 2.616206 2.122370 2.475467 1.929963 1.802007 2.138510 2.012223 2.409347 2.300704 2.142274 2.259735 2.198570 2.374507 2.508092 2.807028 2.792156 2.898375 3.017727 2.912085 2.832610 3.027017 3.016124 3.021004 3.074854 3.019021 2.933575 2.838777 2.982535 2.908919 2.994374 2.788941 2.781398 2.764106 2.734362 2.749102 2.736707 2.779392 2.689532 2.696862 2.729321 2.730789 2.693773 2.647935 2.651923 2.808971 2.692090 2.760763 2.773801 2.722924 2.726356 2.727303 2.794591 2.789399 2.877504 2.802491 2.804934 2.726077 2.806254 2.791548 2.881633 2.983281 2.875468 2.905773 3.061807 2.962336 3.147281 3.570012 4.720291 57.410880 57.408909 57.415438 57.396454 57.414587 57.395919 57.390233 57.398765 57.400447 57.406542 57.401664 57.388417 57.398346 57.395181 57.400598 57.383266 57.399194 57.387578 57.387541 57.394837 105.846955 8.505894962056D+02 PT7588S 2017-10-19T23:14:34.000+02:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|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|53 H 1S|2S 1.13227 0.85951 0.93739 0.91983 1.31884 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5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 53 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|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|53 H 1S|2S 1.13236 0.85943 0.94243 0.93472 1.32789 1.13711 0.96814 0.51933 0.41219 0.22478 1.17436 0.81393 0.72346 0.53148 0.85475 0.87056 0.85134 -0.04441 -0.02577 -0.06030 1.17433 0.81383 0.71435 0.69144 0.86700 0.85879 0.89247 -0.00407 0.05070 0.20382 1.17431 0.81397 0.72185 0.58847 0.86948 0.87088 0.88249 0.01092 0.00290 0.11362 1.17450 0.81382 0.73436 0.65972 0.90514 0.84656 0.76964 0.13300 0.10819 0.06687 1.17430 0.81411 0.71970 0.67926 0.88369 0.84649 0.92581 0.14574 0.08310 0.24191 1.17428 0.81416 0.72022 0.65812 0.84875 0.89345 0.91669 0.06684 0.16639 0.19355 1.17434 0.81403 0.71892 0.61611 0.85420 0.86415 0.88712 0.04412 0.06486 0.03817 1.17445 0.81397 0.75369 0.39774 0.79160 0.84233 0.91232 0.07971 -0.04875 -0.11402 1.17428 0.81418 0.72501 0.72701 0.87700 0.91288 0.90831 0.17903 0.22826 0.23706 1.17445 0.81397 0.75231 0.53223 0.83831 0.84207 0.89452 0.18727 0.14323 0.07347 1.17433 0.81415 0.72285 0.65568 0.87315 0.88809 0.88431 0.10962 0.13816 0.18914 1.17425 0.81429 0.72264 0.71488 0.91912 0.89887 0.88654 0.24052 0.22447 0.18004 1.17439 0.81406 0.74653 0.57369 0.82943 0.87115 0.91044 0.23990 0.20990 0.07411 1.17440 0.81413 0.75008 0.54021 0.84145 0.84511 0.92226 0.13485 0.11194 0.12653 1.17420 0.81428 0.72238 0.74263 0.91137 0.90922 0.90815 0.20597 0.21494 0.24144 1.17425 0.81416 0.72231 0.65498 0.87874 0.90522 0.89088 0.10737 0.17037 0.15757 1.17445 0.81404 0.74925 0.50282 0.88583 0.91786 0.77772 0.14413 0.07866 0.25927 1.17448 0.81410 0.75469 0.38140 0.86791 0.90605 0.76759 -0.12901 -0.10973 0.20591 1.17424 0.81431 0.72587 0.72265 0.87738 0.92704 0.91281 0.15155 0.25919 0.22085 1.17421 0.81426 0.72201 0.74267 0.91736 0.89240 0.91410 0.20795 0.20422 0.21202 0.51237 0.29144 0.51642 0.22155 0.52138 0.25649 0.51280 0.26574 0.51487 0.29236 0.51759 0.27644 0.51444 0.27689 0.51498 0.24423 0.51061 0.27927 0.51125 0.27169 0.51055 0.25738 0.51556 0.25063 0.51687 0.26075 0.51434 0.29424 0.51218 0.27811 0.51410 0.25029 0.51141 0.27891 0.51592 0.26019 0.49170 0.17864 0.51599 0.26887 0.50932 0.26787 0.51044 0.25780 0.50713 0.26332 0.51198 0.27842 0.51659 0.26447 0.51655 0.27243 0.50788 0.27856 0.51177 0.26013 0.50815 0.27907 0.50754 0.27523 0.50797 0.28238 0.51310 0.24621 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 53 O C 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 H H H -0.458367 0.310614 -0.262668 -0.048878 -0.211803 -0.514111 -0.452456 -0.076018 0.396944 -0.783030 -0.251838 -0.449479 -0.775614 -0.443608 -0.260970 -0.844591 -0.475857 -0.304021 0.366609 -0.785888 -0.801202 0.196195 0.262027 0.222126 0.221458 0.192769 0.205977 0.208675 0.240783 0.210121 0.217060 0.232071 0.233809 0.222374 0.191418 0.209715 0.235612 0.209672 0.223889 0.329651 0.215138 0.222810 0.231764 0.229543 0.209595 0.218944 0.211017 0.213561 0.228102 0.212781 0.217226 0.209655 0.240695 0.00000 -2.47871168e-02 6.52189218e-01 -2.65276758e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0630 1.6577 -0.6743 1.7907 -131.0988 -131.4005 -126.2987 1.7644 -0.6210 -4.5148 -1.4995 -1.8011 3.3006 1.7644 -0.6210 -4.5148 -13.4981 13.1718 -14.4461 14.3568 -3.1994 -1.7051 -20.9762 15.5202 6.3751 8.7161 -5956.5255 -2677.7250 -887.7565 -40.8655 -41.1324 -61.8252 40.4279 -3.8485 39.8507 -1436.2194 -1171.5996 -626.3862 -7.8582 -0.2276 -26.3596 0 -855.3165559 6.155E-9 1.178E-5 -1.1148221,-1.3391059,2.453928,1.31181,-0.4616716,-3.3566651 C01 [X(C20H32O1)] -0.0247871 0.6521892 -0.2652768 @ -0.000011070 -0.000004718 -0.000008214 0.000025430 -0.000013490 0.000019829 -0.000015589 -0.000005343 -0.000003916 0.000009786 0.000030720 -0.000026064 -0.000008722 0.000000729 0.000027470 0.000007184 0.000003142 -0.000006674 -0.000010646 -0.000004344 -0.000001920 0.000027006 -0.000001712 -0.000005666 -0.000002984 -0.000003831 -0.000017986 -0.000022588 0.000012574 -0.000001773 -0.000028404 -0.000022093 0.000000573 -0.000020976 -0.000034134 -0.000021841 0.000006305 0.000000221 0.000009054 0.000000852 -0.000005760 0.000038756 0.000020177 0.000024595 -0.000015224 -0.000016294 -0.000000880 0.000001318 0.000037778 0.000039598 0.000017506 -0.000018226 -0.000022444 -0.000002886 0.000008991 0.000012462 -0.000016064 -0.000017416 0.000011293 0.000011125 -0.000001036 0.000007322 0.000006333 -0.000007227 -0.000007984 0.000010482 -0.000001292 -0.000004501 0.000003317 -0.000001805 0.000000268 0.000001726 -0.000001176 -0.000002362 -0.000002813 0.000003582 -0.000008851 -0.000002548 0.000009370 -0.000002323 0.000007544 0.000005033 -0.000007279 0.000007511 0.000001842 -0.000004553 0.000004623 -0.000001569 -0.000005684 0.000003856 0.000004062 -0.000008708 0.000005388 0.000000127 -0.000006605 0.000005192 0.000010157 -0.000001274 0.000007580 -0.000000071 -0.000001416 -0.000000270 0.000008248 0.000012133 -0.000005050 0.000000921 -0.000007092 -0.000002230 0.000003057 0.000001740 -0.000007708 0.000009465 0.000003237 -0.000000704 -0.000003351 0.000000258 -0.000002646 -0.000001075 -0.000009081 0.000007199 -0.000002032 -0.000004443 0.000007879 0.000001994 0.000002740 0.000000762 -0.000004830 0.000003563 0.000001477 -0.000003254 -0.000002797 -0.000001283 -0.000002710 -0.000011873 -0.000022998 0.000001053 0.000000387 0.000005441 0.000005622 0.000012422 0.000013247 -0.000001687 0.000011064 -0.000013937 0.000004739 0.000007406 -0.000004437 -0.000000416 0.000001473 -0.000015677 0.000002181 0.000002845 -0.000004252 -0.000010593 0.000004978 -0.000006224 0.000002079 0.000008405 -0.000004183 256.21339999999987 AuxInfo=1/0/N:20,21,13,16,10,17,15,18,12,14,7,11,6,19,8,9,4,3,5,2,1/E:(1,2)/CRV:7.3,8.3,10.3,12.3,14.3,16.3/rA:53OCCCCCCCC3CC3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s3s4;s2;s4s6;s4;s3;s2;s2;s8;s8;s9;s11s14;s9;s12;s17;s18;s19;s19;s3;s4;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s12;s12;s13;s13;s13;s14;s1;s15;s16;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000191675 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H32O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.21339999999987 0 1 AuxInfo=1/0/N:20,21,13,16,10,17,15,18,12,14,7,11,6,19,8,9,4,3,5,2,1/E:(1,2)/CRV:7.3,8.3,10.3,12.3,14.3,16.3/rA:53OCCCCCCCC3CC3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s3s4;s2;s4s6;s4;s3;s2;s2;s8;s8;s9;s11s14;s9;s12;s17;s18;s19;s19;s3;s4;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s12;s12;s13;s13;s13;s14;s1;s15;s16;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16374.inp" -scrdir="/scratch/" chk=000191675-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000191675 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 16 12 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 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000270 0.000064 0.071319 0.023801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.824600e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1813.3288056658 274 632 274 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C20H32O 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 0 256.21339999999987 AuxInfo=1/0/N:20,21,13,16,10,17,15,18,12,14,7,11,6,19,8,9,4,3,5,2,1/E:(1,2)/CRV:7.3,8.3,10.3,12.3,14.3,16.3/rA:53OCCCCCCCC3CC3CCC3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;;s1s3s4;s2;s4s6;s4;s3;s2;s2;s8;s8;s9;s11s14;s9;s12;s17;s18;s19;s19;s3;s4;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s12;s12;s13;s13;s13;s14;s1;s15;s16;s16;s16;s17;s17;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4226952 0.2115917 0.1706693 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= 18145 NPrTT= 89790 LenC2= 16507 LenP2D= 51767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.90D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 269 269 269 269 269 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -854.799322261326 -854.949656840171 -0.150334578845 -855.289854979902 -0.340198139731 -855.298121077908 -0.008266098006 -855.314073078968 -0.015952001060 -855.316209962262 -0.002136883294 -855.316268155749 -0.000058193488 -855.316278641023 -0.000010485274 -855.316512074079 -0.000233433056 -855.316511960896 0.000000113183 -855.316512798814 -0.000000837918 -855.316513078200 -0.000000279386 -855.316513109592 -0.000000031392 -855.316513110522 -0.000000000930 -855.316513110838 -0.000000000316 -855.316513110817 0.000000000020 -855.316513110834 -0.000000000017 -855.316513111 17 8.505896099876e+02 -5.613176496582e+03 2.093941567818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367586. IVT= 247636 IEndB= 247636 NGot= 939524096 MDV= 229554811 LenX= 229554811 LenY= 229479294 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= 37675 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523288 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720135223. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 2.61D+02 7.51D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 5.95D+01 2.90D+00. 159 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.33D-01 2.99D-02. 159 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 2.70D-05 4.12D-04. 65 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 2.18D-09 2.41D-06. 3 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 1.27D-13 2.56D-08. 1 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.75D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 705 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.667 -21.145 219.196 6.378 -3.459 185.512 348.935 -59.483 375.538 17.436 -3.714 363.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7075S 2017-10-19T23:44:23.000+02:00 -18.75198 -9.94057 -9.91005 -9.90941 -9.90385 -9.89802 -9.89483 -9.89461 -9.89383 -9.89289 -9.88598 -9.88541 -9.88155 -9.88145 -9.88062 -9.88028 -9.87872 -9.87865 -9.87793 -9.87618 -9.86933 -0.91802 -0.77601 -0.73571 -0.72403 -0.71313 -0.69265 -0.67337 -0.64847 -0.64776 -0.61502 -0.60989 -0.60107 -0.59475 -0.55153 -0.54944 -0.53650 -0.51084 -0.49046 -0.47369 -0.45221 -0.44939 -0.44035 -0.41745 -0.40922 -0.40076 -0.39637 -0.39210 -0.38108 -0.37540 -0.37285 -0.36628 -0.36258 -0.36038 -0.35648 -0.35195 -0.34178 -0.33591 -0.33221 -0.33102 -0.32573 -0.31820 -0.31627 -0.31553 -0.30679 -0.30548 -0.29778 -0.29284 -0.28749 -0.27880 -0.27361 -0.26985 -0.26481 -0.26363 -0.25313 -0.24881 -0.23859 -0.21267 -0.18968 -0.17578 -0.05509 0.00276 0.03951 0.04478 0.06405 0.08474 0.09014 0.09606 0.10181 0.10692 0.10821 0.10972 0.11413 0.11914 0.12210 0.12529 0.13406 0.13655 0.14330 0.14534 0.14721 0.14870 0.15214 0.15431 0.15641 0.16086 0.16344 0.17068 0.17333 0.17585 0.18052 0.18383 0.18717 0.18886 0.19847 0.19997 0.20369 0.20687 0.21155 0.21249 0.21944 0.22084 0.22270 0.22481 0.22914 0.23699 0.23937 0.24350 0.24480 0.25175 0.25331 0.26151 0.26767 0.27092 0.27566 0.28118 0.28804 0.29593 0.29971 0.30593 0.30989 0.32151 0.33274 0.34105 0.34543 0.35208 0.35970 0.36597 0.36863 0.37198 0.37667 0.38203 0.38824 0.39153 0.39403 0.40098 0.41487 0.42215 0.42807 0.43537 0.43866 0.44211 0.45177 0.45838 0.46451 0.46484 0.46616 0.47994 0.48694 0.48956 0.50110 0.50693 0.51052 0.51460 0.52248 0.53020 0.54205 0.55397 0.56057 0.56270 0.57137 0.58499 0.60383 0.61324 0.62051 0.62684 0.63553 0.64218 0.65763 0.68248 0.70108 0.72955 0.74056 0.75584 0.77445 0.78016 0.80623 0.81276 0.84068 0.86453 0.87210 0.87745 0.88574 0.91707 0.92141 0.92956 0.95267 0.96296 0.97094 0.98576 0.99392 1.00775 1.01219 1.02107 1.03048 1.03697 1.04630 1.05867 1.07432 1.08011 1.09000 1.09708 1.10254 1.11824 1.12467 1.12639 1.13097 1.13912 1.16175 1.17022 1.17546 1.18938 1.19703 1.20716 1.22556 1.23659 1.24151 1.26148 1.27490 1.29699 1.31129 1.32133 1.32720 1.34951 1.37421 1.39638 1.40978 1.45525 1.46740 1.50065 1.53942 1.63956 1.81885 22.38713 22.42566 22.50672 22.53403 22.58573 22.61353 22.61955 22.64339 22.64968 22.66214 22.66796 22.68113 22.69229 22.70019 22.70612 22.72766 22.74958 22.75950 22.76599 22.78359 41.55355 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 53 O C 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 H H H -0.458351 0.311227 -0.263067 -0.049002 -0.211753 -0.514403 -0.452259 -0.076209 0.396966 -0.783031 -0.252024 -0.449202 -0.775676 -0.443542 -0.260948 -0.844549 -0.475854 -0.304023 0.366640 -0.785884 -0.801310 0.196274 0.262126 0.222102 0.221487 0.192802 0.205949 0.208643 0.240795 0.210119 0.217049 0.232048 0.233822 0.222279 0.191400 0.209723 0.235611 0.209710 0.223841 0.329659 0.215108 0.222799 0.231756 0.229537 0.209574 0.218956 0.211009 0.213557 0.228098 0.212773 0.217254 0.209682 0.240714 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O C C C C C C C C C C C C C C C C C C C C -0.128692 0.311227 -0.066793 0.213124 0.010348 -0.100114 -0.037667 0.164585 0.396966 -0.123815 -0.018202 -0.035523 -0.120632 -0.219701 -0.045840 -0.160456 -0.047324 -0.093014 0.366640 -0.131457 -0.133660 0.00000 1.03478811e-02 -6.62100782e-01 2.40057407e-01 2.33667159e+02 -2.11446318e+01 2.19195952e+02 6.37824627e+00 -3.45918405e+00 1.85512011e+02 -15.0223 -11.4967 -6.6632 -0.0007 -0.0006 0.0007 15.4953 26.3784 34.0108 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1875 25.2719 33.7220 53.6007 70.4108 78.4668 100.5114 129.6580 135.3598 158.4252 165.3164 175.4659 185.7791 190.0313 197.4396 215.0108 227.2240 249.5681 259.2526 263.7953 272.5797 280.8162 287.6031 305.4219 321.2291 355.5283 375.7321 393.5659 398.0555 412.5490 453.1743 475.4332 483.0292 491.7095 503.9366 520.4350 562.5965 581.7394 637.2006 667.8793 709.2465 738.0440 747.1718 762.7193 796.8677 809.5147 829.2980 860.1479 868.5545 878.4331 894.7761 914.1608 928.9259 944.1983 946.0722 950.8359 959.7102 965.8430 976.7644 981.1343 994.8029 1006.5280 1019.1147 1022.6795 1035.2843 1052.2857 1062.7688 1071.7421 1080.8005 1086.5061 1088.7350 1100.8362 1120.4643 1127.6464 1146.5925 1160.1083 1172.7537 1178.2621 1188.1244 1195.3940 1216.5635 1228.5250 1244.3152 1256.7937 1264.7253 1274.6200 1281.1029 1286.7079 1306.2290 1314.9362 1321.4520 1327.4294 1336.3324 1342.9929 1347.7749 1353.0667 1359.0607 1371.2304 1378.9171 1383.9924 1385.6197 1393.0791 1395.2480 1396.2426 1454.6755 1457.2799 1457.6322 1461.0461 1465.0642 1466.5544 1468.6291 1470.5569 1474.0635 1474.5679 1475.3141 1477.6516 1482.5282 1489.6251 1615.3199 1661.8979 1694.5898 2930.8435 2951.6446 2952.9182 2957.6734 2960.5809 2961.2521 2965.6994 2968.8478 2972.0401 2975.0269 2978.0919 2989.6960 2992.8858 3017.8138 3018.3243 3021.8904 3025.4306 3030.6135 3040.6922 3052.4835 3057.0960 3060.1740 3061.4360 3072.6998 3074.2383 3074.3724 3077.6557 3089.4316 3094.0004 3108.0237 3138.0206 3558.4930 2.6758 3.8488 3.8650 3.3336 3.3731 3.2983 2.7127 2.5205 1.0659 2.8178 2.5430 1.3132 1.8201 1.4470 1.9446 1.3835 2.7683 1.0603 2.8674 1.4366 1.9760 2.1005 2.5093 2.6970 2.8061 3.1074 2.4627 2.4452 2.4695 2.4884 2.3297 4.1766 3.2736 3.9706 3.2397 2.9669 3.2657 2.7949 3.7490 4.1022 2.8011 1.4106 1.5532 2.0988 2.0285 2.3863 1.7403 2.0096 2.5188 1.5488 2.0191 1.8350 2.6246 1.9187 1.5676 1.6370 2.2726 1.3654 1.6849 2.1547 1.2559 1.8389 1.8231 2.3420 1.5957 2.3806 1.7811 2.0940 1.6729 1.8018 2.0847 2.2103 1.7172 2.2945 1.5377 1.7963 1.5507 1.4254 1.4637 2.0609 1.5467 1.8601 1.2907 1.5275 1.4172 1.2853 1.2221 1.6036 1.3245 1.3296 1.4343 1.3853 1.4339 1.4664 1.5108 1.3695 1.4329 1.2972 1.5875 1.2419 1.2983 1.4424 1.2623 1.2879 1.0501 1.0671 1.0670 1.0603 1.0675 1.0695 1.0612 1.0629 1.0716 1.0504 1.0800 1.0644 1.0750 1.0677 7.8771 6.0606 6.4975 1.0822 1.0385 1.0377 1.0403 1.0615 1.0356 1.0678 1.0817 1.0381 1.0598 1.0777 1.0653 1.0817 1.0943 1.0939 1.0968 1.0964 1.1007 1.0959 1.1018 1.0988 1.0978 1.0927 1.0998 1.0976 1.0977 1.0971 1.0954 1.0849 1.0911 1.0990 1.0662 0.0002 0.0014 0.0026 0.0056 0.0099 0.0120 0.0161 0.0250 0.0115 0.0417 0.0409 0.0238 0.0370 0.0308 0.0447 0.0377 0.0842 0.0389 0.1135 0.0589 0.0865 0.0976 0.1223 0.1482 0.1706 0.2314 0.2048 0.2232 0.2305 0.2495 0.2819 0.5562 0.4500 0.5656 0.4847 0.4735 0.6090 0.5573 0.8969 1.0781 0.8302 0.4527 0.5109 0.7194 0.7589 0.9214 0.7052 0.8760 1.1195 0.7042 0.9524 0.9035 1.3344 1.0078 0.8267 0.8720 1.2333 0.7505 0.9471 1.2220 0.7323 1.0977 1.1156 1.4431 1.0077 1.5531 1.1853 1.4171 1.1513 1.2532 1.4559 1.5781 1.2702 1.7191 1.1911 1.4244 1.2566 1.1659 1.2174 1.7352 1.3487 1.6541 1.1775 1.4215 1.3356 1.2303 1.1817 1.5643 1.3315 1.3545 1.4756 1.4382 1.5087 1.5583 1.6170 1.4772 1.5593 1.4371 1.7784 1.4015 1.4687 1.6492 1.4478 1.4792 1.3092 1.3352 1.3357 1.3335 1.3500 1.3553 1.3486 1.3543 1.3719 1.3457 1.3850 1.3693 1.3921 1.3960 12.1097 9.8622 10.9932 5.4768 5.3309 5.3309 5.3616 5.4818 5.3507 5.5333 5.6174 5.4024 5.5266 5.6313 5.6102 5.7086 5.8720 5.8716 5.9012 5.9126 5.9563 5.9697 6.0487 6.0505 6.0572 6.0342 6.1180 6.1119 6.1127 6.1227 6.1601 6.1188 6.2100 6.3762 7.9545 0.0407 0.0143 0.0043 0.1614 0.2860 0.2057 0.4967 0.7396 0.1144 0.4671 0.2877 0.3569 1.2190 0.2145 0.1906 0.0760 1.9799 0.2651 26.4179 44.4680 20.4965 36.7629 1.2853 14.6093 2.0674 0.2392 0.3301 2.8354 0.4825 3.9595 3.5864 0.3465 1.1843 3.1723 0.8002 2.2805 0.2264 3.6905 10.3708 6.7296 15.1861 62.6671 12.6922 7.3869 1.9620 9.1707 6.1014 4.5452 4.6542 7.8859 11.3049 1.8104 33.8926 2.0737 0.4915 0.7358 17.3972 0.6396 1.6607 6.0956 4.5576 9.9645 2.2220 5.2992 7.8157 0.8055 13.7353 15.2002 4.3222 7.2115 8.2081 9.8133 1.8749 8.8247 2.7444 17.2426 8.9491 13.8927 15.7911 8.8414 1.1397 1.2487 1.1238 19.5469 0.3869 10.7455 3.3268 0.4620 0.7131 1.2679 2.9886 1.2049 1.1867 2.6081 4.5361 5.9849 2.9773 10.8791 4.0212 29.3316 20.2659 4.6375 12.3251 4.8975 8.4523 8.5317 16.7970 5.5673 1.0680 19.6782 15.8079 7.5746 9.7337 6.0951 6.6202 1.8803 3.5837 24.6254 3.6621 5.3495 1.5583 29.5141 40.5029 32.5529 69.0323 4.2419 33.1809 28.6900 48.8381 29.8345 50.1234 40.5774 65.0020 13.1305 35.0366 14.2485 2.2431 56.5214 8.7288 31.6283 9.0661 43.0722 40.7391 69.8911 25.3358 7.7207 62.1331 51.2359 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