Gaussian 09 GINC-KIMIK2020 CBGUSER 000285003 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 388.24519999999967 0 1 AuxInfo=1/0/N:20,29,30,16,25,28,26,27,23,24,18,14,21,15,22,13,10,9,12,17,19,11,8,7,2,5,6,3,4,1/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,23.2,25.1,26.1,27.1/rA:54OO1OOO1O1NN2CCCC3C3CC3CC3C3C3CC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s7s9;s1;s2s9s11;s8s10;s7;s13s14;s11;s3s5s11;s15;s4s6s7;s16;s18;s8s21;s21;s22;s3;s23;s24s26;s4;s25;s28;s9;s10;s14;s14;s16;s16;s18;s20;s20;s20;s23;s24;s25;s25;s26;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1183.inp" -scrdir="/scratch/" chk=000285003.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 000285003 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 16 16 16 16 16 16 14 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R55 R56 R57 1 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 14 14 14 15 16 16 16 18 18 20 20 20 21 21 22 23 23 24 24 25 25 25 26 26 27 28 28 28 29 29 29 30 30 30 9 11 12 17 25 19 28 17 19 10 14 19 13 22 10 12 31 13 32 12 16 17 15 15 33 34 18 20 35 36 21 37 38 39 40 22 23 24 26 41 27 42 29 43 44 27 45 46 30 47 48 49 50 51 52 53 54 1.4734 1.472 1.1828 1.3625 1.4654 1.3822 1.4672 1.2092 1.2115 1.5064 1.5073 1.4075 1.3176 1.3996 1.5333 1.5499 1.1061 1.5182 1.1321 1.5645 1.5212 1.5275 1.4502 1.4987 1.115 1.1129 1.3638 1.5243 1.1118 1.1104 1.4377 1.0888 1.0955 1.101 1.0969 1.4257 1.4264 1.4301 1.375 1.0892 1.373 1.0968 1.5142 1.1044 1.1057 1.4251 1.0899 1.0904 1.5128 1.1058 1.1047 1.1011 1.0975 1.0958 1.0966 1.1022 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 17 19 10 10 14 13 1 1 1 10 10 12 7 7 7 9 9 13 1 1 1 12 12 16 2 2 9 8 8 10 7 7 7 15 15 33 13 13 14 11 11 11 20 20 35 3 3 5 15 15 21 4 4 6 16 16 16 38 38 39 18 18 22 8 8 21 21 21 26 22 22 27 3 3 3 29 29 43 23 23 27 24 24 26 4 4 4 30 30 47 25 25 25 49 49 50 28 28 28 52 52 53 1 3 4 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 11 25 28 14 19 19 22 10 12 31 12 31 31 9 13 32 13 32 32 12 16 17 16 17 17 9 11 11 10 15 15 15 33 34 33 34 34 14 18 18 20 35 36 35 36 36 5 11 11 21 37 37 6 7 7 38 39 40 39 40 40 22 23 23 21 24 24 26 41 41 27 42 42 29 43 44 43 44 44 27 45 45 26 46 46 30 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 93.7244 117.7663 116.4255 111.6968 117.7956 119.738 117.0439 108.888 89.5804 108.8468 117.8135 112.9921 115.6346 110.1286 103.1604 111.6252 114.0884 106.7615 111.1672 89.0714 111.831 111.1064 115.9369 114.7258 112.0806 136.2744 136.1997 87.2758 124.7112 124.4862 110.7924 104.6059 107.8157 111.6368 112.0295 113.1109 107.5645 109.6667 119.1995 131.1172 111.7414 109.1346 109.2743 110.6454 109.5087 106.384 124.0006 109.2842 126.6654 118.3078 122.3452 119.3415 124.1383 109.3989 126.2598 111.3001 110.8338 112.0425 107.698 107.681 107.0698 118.9741 122.4879 118.528 121.9272 117.7411 120.3272 120.2653 118.8391 120.8949 119.3713 118.1976 122.4105 110.3022 108.1968 100.2778 113.0452 113.3365 110.8417 120.8109 120.6106 118.5763 120.6592 120.5851 118.754 110.1184 100.1441 108.4359 113.5234 112.7614 111.0399 111.0498 111.5093 111.5207 107.1499 107.6074 107.7943 111.4742 111.049 111.8569 107.2548 107.7999 107.1739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 9 25 25 17 17 17 28 28 19 19 19 14 14 14 19 19 19 10 10 10 19 19 19 10 10 14 14 22 22 13 13 1 1 1 12 12 12 31 31 31 1 1 10 10 31 31 7 7 9 9 32 32 1 1 16 16 17 17 1 1 1 12 12 12 17 17 17 1 1 12 12 16 16 8 8 10 10 7 7 33 33 34 34 13 13 14 14 11 11 11 35 35 35 36 36 36 15 15 37 37 18 18 23 23 18 18 22 22 8 8 21 21 21 21 41 41 22 22 42 42 3 3 3 43 43 43 44 44 44 23 23 45 45 4 4 4 47 47 47 48 48 48 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 28 9 9 9 11 11 11 17 17 25 25 25 19 19 28 28 28 10 10 10 10 10 10 14 14 14 14 14 14 19 19 19 19 13 13 22 22 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 29 27 27 27 27 30 30 30 30 30 30 30 30 30 10 12 31 12 16 17 5 11 29 43 44 6 7 30 47 48 9 13 32 9 13 32 15 33 34 15 33 34 4 6 4 6 10 15 21 24 7 13 32 7 13 32 7 13 32 2 11 2 11 2 11 8 15 8 15 8 15 2 9 2 9 2 9 20 35 36 20 35 36 20 35 36 3 5 3 5 3 5 14 18 14 18 13 18 13 18 13 18 21 37 21 37 38 39 40 38 39 40 38 39 40 22 23 22 23 8 24 8 24 26 41 26 41 27 42 27 42 27 45 27 45 26 46 26 46 49 50 51 49 50 51 49 50 51 24 46 24 46 52 53 54 52 53 54 52 53 54 -114.7704 4.6133 121.6559 -4.5708 -122.2642 111.6708 5.7099 -176.7087 -75.1269 48.9962 165.1149 -1.5463 173.5542 75.6202 -164.5549 -48.1895 -120.5552 1.5936 121.0396 95.0321 -142.8191 -23.3732 -2.6959 116.7025 -125.3615 140.9428 -99.6588 18.2772 160.5804 -24.4491 19.0958 -165.9337 178.6111 -0.1143 2.2458 -176.983 -140.9039 103.6614 -19.5507 119.2069 3.7722 -119.4399 -19.8354 -135.2701 101.5178 170.3073 -4.3358 -78.4604 106.8965 59.526 -115.1171 -178.6827 0.1935 -59.2331 119.6432 61.5554 -119.5683 -170.3101 4.3404 -56.3755 118.2749 76.7954 -108.5541 -65.5146 171.7919 55.8395 -165.618 71.6885 -44.2639 60.0157 -62.6778 -178.6302 17.8777 -164.622 117.0047 -65.495 -108.0488 69.4515 176.9785 -1.6991 -1.9008 179.4216 2.752 -178.7803 -113.7685 64.6992 124.4534 -57.0789 1.3025 -179.5536 -177.0446 2.0994 172.1515 52.318 -67.2145 -66.021 174.1454 54.613 50.9332 -68.9003 171.5672 0.6953 179.5296 -178.475 0.3592 -2.5764 176.6329 178.5428 -2.248 -177.7961 1.9132 1.0432 -179.2475 -178.8901 2.7226 1.8682 -176.5191 0.543 179.9965 -179.1602 0.2933 -0.2607 -179.7777 178.0558 -1.4613 67.8459 -51.579 -172.1427 -53.4344 -172.8593 66.577 179.364 59.9391 -60.6246 -0.9558 178.57 179.5798 -0.8944 172.0334 -68.4331 51.2537 60.6858 -179.7807 -60.0939 -66.7061 52.8274 172.5142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 324 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 54 54 54 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= 26106 NPrTT= 134088 LenC2= 21736 LenP2D= 65714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.51D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00262 0.00429 0.00453 0.00487 0.00578 0.00595 0.00625 0.00804 0.00830 0.00891 0.01113 0.01391 0.01604 0.01668 0.01698 0.01768 0.01785 0.01942 0.01950 0.01972 0.02092 0.02095 0.02126 0.02169 0.02193 0.02218 0.02251 0.02331 0.03636 0.03688 0.04099 0.04192 0.04456 0.04899 0.04972 0.05062 0.05168 0.05391 0.05564 0.05572 0.05623 0.05671 0.05682 0.05708 0.05848 0.05856 0.06147 0.06551 0.06845 0.07098 0.08209 0.08367 0.08587 0.09267 0.09470 0.10372 0.11598 0.11652 0.12039 0.12186 0.13368 0.13772 0.13841 0.14643 0.15723 0.15923 0.15975 0.15995 0.15998 0.15999 0.16000 0.16000 0.16005 0.16007 0.16011 0.16033 0.16041 0.16055 0.21098 0.21662 0.21931 0.21995 0.22182 0.22423 0.22744 0.22910 0.23515 0.23725 0.24072 0.24246 0.24434 0.24840 0.24898 0.24972 0.25105 0.25526 0.25668 0.26639 0.26808 0.27567 0.29281 0.29616 0.29966 0.30195 0.30555 0.30941 0.31031 0.31264 0.31348 0.31614 0.32147 0.32375 0.32419 0.32550 0.32692 0.33035 0.33071 0.33131 0.33163 0.33203 0.33459 0.33569 0.33589 0.33803 0.33874 0.33961 0.34010 0.34051 0.34087 0.34157 0.34182 0.34624 0.34769 0.34820 0.34880 0.34933 0.35259 0.36422 0.37330 0.38158 0.39269 0.39411 0.40963 0.41784 0.44086 0.45959 0.48295 0.49479 0.50057 0.51009 0.53015 0.60170 0.87387 0.99870 1.09551 RFO step: Lambda=-9.11994638D-09. 1 2 0.00122316 0.00000058 0.00000025 0.00000011 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 R55 R56 R57 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 2.85459 2.86464 2.33493 2.61023 2.82902 2.66402 2.82127 2.37104 2.38217 2.80766 2.81824 2.59958 2.52171 2.63081 2.95703 2.92568 2.08493 2.87410 2.09655 2.96118 2.90848 2.89771 2.70640 2.85543 2.09031 2.09128 2.62746 2.91701 2.08967 2.08953 2.71589 2.07193 2.08725 2.08573 2.08880 2.74690 2.70591 2.70153 2.64032 2.07261 2.64090 2.06925 2.89346 2.08626 2.08156 2.70577 2.07003 2.06989 2.89315 2.08258 2.08647 2.08371 2.08564 2.09011 2.09020 2.08405 2.08626 1.62694 2.02426 2.00734 2.00246 2.11550 2.15758 2.04069 1.94549 1.54416 1.93706 2.06386 1.92561 2.01405 2.00973 1.76743 1.94020 1.98706 1.81454 1.95016 1.52885 1.96625 1.98438 2.01078 1.99372 1.94654 2.34990 2.34542 1.56758 2.14696 2.18897 1.94627 1.78750 1.93515 1.92791 1.96995 1.97439 1.86958 1.92010 2.07162 2.29114 1.95721 1.87608 1.88987 1.93783 1.91966 1.88069 2.17610 1.96636 2.14053 2.06863 2.12731 2.08712 2.17293 1.92378 2.18640 1.92482 1.92939 1.94449 1.89266 1.88215 1.88874 2.06865 2.14187 2.07251 2.12714 2.06666 2.08933 2.10287 2.07835 2.10194 2.09462 2.05569 2.13264 1.93626 1.89102 1.80185 1.95009 1.95612 1.92213 2.10251 2.09527 2.08536 2.10428 2.09351 2.08537 1.93755 1.80640 1.89396 1.95748 1.93996 1.92337 1.93433 1.93397 1.91346 1.90369 1.88895 1.88830 1.91557 1.92961 1.93726 1.88769 1.88817 1.90439 -1.96481 0.12764 2.16440 -0.12617 -2.15751 1.88933 0.05385 -3.10865 -1.46640 0.68029 2.71841 0.03400 -3.11981 1.47598 -2.70392 -0.66085 -2.19612 -0.04417 2.02961 1.07346 -3.05778 -0.98399 0.03763 2.14346 -2.06992 3.04775 -1.12961 0.94020 3.07068 -0.08323 0.06876 -3.08515 3.11038 0.02074 0.01253 -3.11735 -2.31969 1.93316 -0.19292 2.21291 0.18258 -1.94350 -0.15922 -2.18955 1.96755 2.81717 -0.12326 -1.48228 1.86047 0.85233 -2.08811 -3.06259 0.03350 -0.89517 2.20092 1.15399 -2.03311 -2.81844 0.12289 -0.82913 2.11220 1.45806 -1.88380 -1.08735 3.06123 1.03389 -2.80498 1.34361 -0.68373 1.16866 -0.96594 -2.99327 0.11182 -3.05019 1.83048 -1.33153 -2.13461 0.98657 3.08182 -0.03554 -0.01295 -3.13030 -0.01379 3.09952 -2.09538 1.01793 2.06135 -1.10853 0.01527 3.14034 -3.09602 0.02905 3.07473 0.98186 -1.11897 -1.10937 3.08094 0.98011 0.97066 -1.12222 3.06014 0.01473 3.13690 -3.11073 0.01145 -0.03005 3.09968 3.13018 -0.02328 -3.11246 0.02291 0.00968 -3.13814 -3.13332 0.03160 0.01973 -3.09854 0.00758 3.13923 -3.12770 0.00394 -0.00240 -3.13547 3.11480 -0.01827 1.15068 -0.96533 -3.04840 -0.96153 -3.07754 1.12258 -3.12848 1.03870 -1.04437 -0.01151 3.12160 3.13997 -0.01010 3.06130 -1.14095 0.97498 1.04998 3.13092 -1.03634 -1.11197 0.96897 3.08490 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00013 -0.00011 0.00092 0.00073 0.00098 0.00079 0.00095 0.00076 -0.00019 -0.00022 -0.00001 -0.00003 0.00011 0.00013 0.00014 0.00017 0.00014 0.00017 0.00014 0.00008 0.00011 0.00005 0.00002 0.00002 0.00003 0.00008 0.00008 0.00009 0.00004 0.00004 0.00004 0.00002 -0.00002 0.00008 0.00003 -0.00014 -0.00008 -0.00010 -0.00003 0.00005 0.00003 0.00000 -0.00002 0.00010 0.00015 0.00004 0.00009 0.00003 0.00004 0.00005 0.00006 -0.00001 0.00001 -0.00006 -0.00004 0.00003 0.00003 0.00004 -0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00004 -0.00002 -0.00004 -0.00004 -0.00006 -0.00012 -0.00007 -0.00011 -0.00010 -0.00005 -0.00008 -0.00007 -0.00002 -0.00005 2.85456 2.86462 2.33494 2.61021 2.82903 2.66405 2.82128 2.37104 2.38219 2.80763 2.81825 2.59956 2.52169 2.63083 2.95706 2.92563 2.08493 2.87412 2.09657 2.96121 2.90848 2.89771 2.70639 2.85542 2.09032 2.09128 2.62746 2.91700 2.08968 2.08954 2.71588 2.07193 2.08725 2.08572 2.08880 2.74688 2.70591 2.70154 2.64032 2.07261 2.64089 2.06925 2.89345 2.08625 2.08157 2.70576 2.07003 2.06989 2.89316 2.08259 2.08647 2.08371 2.08563 2.09010 2.09017 2.08404 2.08626 1.62695 2.02430 2.00735 2.00247 2.11557 2.15752 2.04068 1.94541 1.54422 1.93707 2.06384 1.92551 2.01418 2.00979 1.76744 1.94017 1.98707 1.81447 1.95019 1.52889 1.96623 1.98440 2.01076 1.99373 1.94653 2.34995 2.34544 1.56758 2.14695 2.18898 1.94625 1.78749 1.93514 1.92793 1.96993 1.97443 1.86957 1.92012 2.07161 2.29114 1.95723 1.87610 1.88986 1.93784 1.91963 1.88067 2.17611 1.96634 2.14053 2.06864 2.12732 2.08711 2.17291 1.92380 2.18640 1.92480 1.92939 1.94452 1.89267 1.88215 1.88872 2.06865 2.14186 2.07251 2.12713 2.06664 2.08935 2.10286 2.07836 2.10195 2.09459 2.05568 2.13267 1.93630 1.89102 1.80184 1.95013 1.95611 1.92208 2.10252 2.09528 2.08534 2.10429 2.09351 2.08535 1.93759 1.80635 1.89397 1.95750 1.93997 1.92333 1.93435 1.93395 1.91343 1.90369 1.88896 1.88831 1.91559 1.92956 1.93722 1.88774 1.88817 1.90441 -1.96523 0.12722 2.16416 -0.12575 -2.15708 1.88979 0.05400 -3.10869 -1.46633 0.68042 2.71848 0.03390 -3.11988 1.47575 -2.70414 -0.66113 -2.19600 -0.04400 2.02980 1.07341 -3.05778 -0.98397 0.03745 2.14324 -2.07015 3.04775 -1.12964 0.94015 3.07068 -0.08321 0.06857 -3.08532 3.11027 0.02084 0.01261 -3.11733 -2.32036 1.93244 -0.19363 2.21222 0.18183 -1.94424 -0.15999 -2.19038 1.96673 2.81788 -0.12285 -1.48163 1.86083 0.85296 -2.08777 -3.06250 0.03341 -0.89500 2.20091 1.15409 -2.03318 -2.81915 0.12248 -0.82985 2.11178 1.45731 -1.88425 -1.08742 3.06111 1.03379 -2.80506 1.34347 -0.68385 1.16859 -0.96607 -2.99338 0.11275 -3.04946 1.83146 -1.33074 -2.13366 0.98732 3.08163 -0.03575 -0.01296 -3.13034 -0.01368 3.09966 -2.09524 1.01810 2.06149 -1.10836 0.01542 3.14042 -3.09591 0.02910 3.07475 0.98188 -1.11895 -1.10928 3.08103 0.98020 0.97070 -1.12218 3.06018 0.01475 3.13688 -3.11065 0.01148 -0.03019 3.09961 3.13008 -0.02331 -3.11241 0.02294 0.00968 -3.13816 -3.13321 0.03175 0.01977 -3.09845 0.00761 3.13927 -3.12766 0.00400 -0.00242 -3.13546 3.11474 -0.01831 1.15071 -0.96530 -3.04836 -0.96154 -3.07756 1.12257 -3.12844 1.03873 -1.04433 -0.01153 3.12156 3.13994 -0.01016 3.06117 -1.14102 0.97487 1.04988 3.13087 -1.03643 -1.11204 0.96895 3.08484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.007798 0.001223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.130908e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 1 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 14 14 14 15 16 16 16 18 18 20 20 20 21 21 22 23 23 24 24 25 25 25 26 26 27 28 28 28 29 29 29 30 30 30 9 11 12 17 25 19 28 17 19 10 14 19 13 22 10 12 31 13 32 12 16 17 15 15 33 34 18 20 35 36 21 37 38 39 40 22 23 24 26 41 27 42 29 43 44 27 45 46 30 47 48 49 50 51 52 53 54 1.5106 1.5159 1.2356 1.3813 1.4971 1.4097 1.493 1.2547 1.2606 1.4858 1.4913 1.3756 1.3344 1.3922 1.5648 1.5482 1.1033 1.5209 1.1094 1.567 1.5391 1.5334 1.4322 1.511 1.1061 1.1067 1.3904 1.5436 1.1058 1.1057 1.4372 1.0964 1.1045 1.1037 1.1053 1.4536 1.4319 1.4296 1.3972 1.0968 1.3975 1.095 1.5312 1.104 1.1015 1.4318 1.0954 1.0953 1.531 1.1021 1.1041 1.1027 1.1037 1.106 1.1061 1.1028 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 17 19 10 10 14 13 1 1 1 10 10 12 7 7 7 9 9 13 1 1 1 12 12 16 2 2 9 8 8 10 7 7 7 15 15 33 13 13 14 11 11 11 20 20 35 3 3 5 15 15 21 4 4 6 16 16 16 38 38 39 18 18 22 8 8 21 21 21 26 22 22 27 3 3 3 29 29 43 23 23 27 24 24 26 4 4 4 30 30 47 25 25 25 49 49 50 28 28 28 52 52 53 1 3 4 7 7 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 11 25 28 14 19 19 22 10 12 31 12 31 31 9 13 32 13 32 32 12 16 17 16 17 17 9 11 11 10 15 15 15 33 34 33 34 34 14 18 18 20 35 36 35 36 36 5 11 11 21 37 37 6 7 7 38 39 40 39 40 40 22 23 23 21 24 24 26 41 41 27 42 42 29 43 44 43 44 44 27 45 45 26 46 46 30 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 93.2168 115.9816 115.0122 114.7323 121.2094 123.62 116.9231 111.4681 88.4736 110.9854 118.2504 110.3291 115.3965 115.1493 101.2661 111.1651 113.85 103.9655 111.736 87.5969 112.658 113.6965 115.2094 114.2315 111.5287 134.6392 134.3829 89.816 123.0115 125.4186 111.5131 102.416 110.876 110.461 112.87 113.124 107.1192 110.0138 118.6951 131.2727 112.1397 107.4912 108.2815 111.0293 109.9887 107.7556 124.6814 112.664 122.6433 118.524 121.886 119.5833 124.4995 110.2247 125.2717 110.2843 110.546 111.4109 108.4413 107.8392 108.2169 118.5248 122.7199 118.7462 121.876 118.4107 119.7099 120.4856 119.0809 120.4325 120.0126 117.7821 122.1912 110.9393 108.3477 103.2385 111.732 112.0776 110.1298 120.465 120.0503 119.4822 120.5663 119.949 119.4829 111.0136 103.4993 108.5158 112.1552 111.1513 110.2011 110.829 110.8081 109.6331 109.0733 108.2288 108.1915 109.7538 110.5584 110.9965 108.1565 108.1842 109.1137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 9 25 25 17 17 17 28 28 19 19 19 14 14 14 19 19 19 10 10 10 19 19 19 10 10 14 14 22 22 13 13 1 1 1 12 12 12 31 31 31 1 1 10 10 31 31 7 7 9 9 32 32 1 1 16 16 17 17 1 1 1 12 12 12 17 17 17 1 1 12 12 16 16 8 8 10 10 7 7 33 33 34 34 13 13 14 14 11 11 11 35 35 35 36 36 36 15 15 37 37 18 18 23 23 18 18 22 22 8 8 21 21 21 21 41 41 22 22 42 42 3 3 3 43 43 43 44 44 44 23 23 45 45 4 4 4 47 47 47 48 48 1 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 28 28 28 28 28 28 28 28 9 9 9 11 11 11 17 17 25 25 25 19 19 28 28 28 10 10 10 10 10 10 14 14 14 14 14 14 19 19 19 19 13 13 22 22 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 29 29 29 29 29 29 29 29 29 27 27 27 27 30 30 30 30 30 30 30 30 10 12 31 12 16 17 5 11 29 43 44 6 7 30 47 48 9 13 32 9 13 32 15 33 34 15 33 34 4 6 4 6 10 15 21 24 7 13 32 7 13 32 7 13 32 2 11 2 11 2 11 8 15 8 15 8 15 2 9 2 9 2 9 20 35 36 20 35 36 20 35 36 3 5 3 5 3 5 14 18 14 18 13 18 13 18 13 18 21 37 21 37 38 39 40 38 39 40 38 39 40 22 23 22 23 8 24 8 24 26 41 26 41 27 42 27 42 27 45 27 45 26 46 26 46 49 50 51 49 50 51 49 50 51 24 46 24 46 52 53 54 52 53 54 52 53 -112.5753 7.3132 124.0112 -7.2288 -123.6161 108.2508 3.0854 -178.1125 -84.0186 38.9775 155.7532 1.9478 -178.7517 84.5673 -154.9233 -37.8641 -125.8285 -2.5309 116.2883 61.5046 -175.1977 -56.3785 2.1559 122.8112 -118.5977 174.623 -64.7217 53.8694 175.9371 -4.769 3.9397 -176.7663 178.2114 1.1881 0.7181 -178.6109 -132.9084 110.7621 -11.0533 126.7906 10.4611 -111.3543 -9.1225 -125.452 112.7326 161.412 -7.0623 -84.9285 106.5971 48.8346 -119.6397 -175.4732 1.9196 -51.2892 126.1036 66.1187 -116.4885 -161.4845 7.0411 -47.5055 121.0201 83.5406 -107.9338 -62.3008 175.3955 59.2378 -160.7134 76.9829 -39.1747 66.9595 -55.3442 -171.5019 6.4069 -174.763 104.8787 -76.2911 -122.3041 56.526 176.5754 -2.036 -0.7418 -179.3532 -0.7899 177.5895 -120.0564 58.3229 118.1064 -63.5143 0.8751 179.9281 -177.3889 1.6642 176.1691 56.2562 -64.1125 -63.5621 176.5251 56.1563 55.6146 -64.2983 175.3329 0.8437 179.7313 -178.2317 0.6559 -1.7216 177.5988 179.3459 -1.3337 -178.3307 1.3128 0.5545 -179.802 -179.5257 1.8107 1.1304 -177.5331 0.4344 179.8644 -179.2043 0.2258 -0.1377 -179.6495 178.4651 -1.0467 65.9293 -55.3091 -174.6603 -55.0916 -176.33 64.3188 -179.2487 59.5129 -59.8383 -0.6595 178.8546 179.9073 -0.5787 175.3994 -65.3716 55.862 60.1593 179.3883 -59.3781 -63.711 55.518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 388.24519999999967 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 54 H 1S 2S 1 2.8355 3.0523 1.7065 4.5021 -165.5818 -153.7872 -169.5715 8.5911 4.6519 -10.1164 -2.6016 9.1930 -6.5913 8.5911 4.6519 -10.1164 251.2027 30.8318 84.7906 17.1754 -70.5816 28.5597 10.9906 -48.0875 20.4645 -18.2267 -5699.5279 -7401.7801 -2162.8518 291.2289 -402.9960 -56.3391 559.9861 -523.3799 653.0480 -2218.7245 -1320.5929 -1671.6552 186.6095 -93.7548 80.4792 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 388.24519999999967 AuxInfo=1/0/N:20,29,30,16,25,28,26,27,23,24,18,14,21,15,22,13,10,9,12,17,19,11,8,7,2,5,6,3,4,1/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,23.2,25.1,26.1,27.1/rA:54OO1OOO1O1NN2CCCC3C3CC3CC3C3C3CC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s7s9;s1;s2s9s11;s8s10;s7;s13s14;s11;s3s5s11;s15;s4s6s7;s16;s18;s8s21;s21;s22;s3;s23;s24s26;s4;s25;s28;s9;s10;s14;s14;s16;s16;s18;s20;s20;s20;s23;s24;s25;s25;s26;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1772525 0.1266359 0.0875893 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= 332 333 333 333 333 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 26106 NPrTT= 134088 LenC2= 21563 LenP2D= 64930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.68D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 331 332 332 332 332 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1411.19171621141 -1411.02981549329 0.161900718120 -1411.56921328985 -0.539397796559 -1411.62141330478 -0.052200014939 -1411.75600457852 -0.134591273740 -1411.76514546748 -0.009140888954 -1411.76691779618 -0.001772328706 -1411.76710211935 -0.000184323167 -1411.76713474309 -0.000032623744 -1411.76716407551 -0.000029332412 -1411.76717369011 -0.000009614608 -1411.76716810019 0.000005589921 -1411.76717558111 -0.000007480918 -1411.76717578547 -0.000000204363 -1411.76717578884 -0.000000003364 -1411.76717578918 -0.000000000339 -1411.76717578935 -0.000000000171 -1411.76717578938 -0.000000000029 -1411.76717579 18 1.406494872959e+03 -9.425758599656e+03 3.543653230241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386146 IEndB= 386146 NGot= 939524096 MDV= 939276043 LenX= 939276043 LenY= 939154498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11558564e+00 1.20087432e+00 6.71371621e-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 54 8 8 8 8 8 8 7 7 6 6 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 -0.018422500 0.003055199 0.002618376 0.063317194 -0.023341590 -0.053922810 -0.010781807 0.012770837 -0.000255012 0.016087868 0.001460845 -0.004557037 0.044606611 -0.050472211 -0.002258998 -0.064526463 -0.012492150 0.018129866 0.006986003 0.005289436 0.025727838 0.001564147 -0.011893053 0.004717530 -0.007615949 0.004703795 -0.004714297 -0.002462991 0.016489195 0.000181455 0.006575912 -0.013469819 -0.000884821 -0.061430627 0.020874037 0.051951588 0.008604482 0.020324807 -0.005104768 0.000048174 0.008701487 -0.011672424 -0.026955618 -0.003072491 -0.003619475 0.002020615 -0.010294035 -0.012994465 -0.033953956 0.035813854 -0.006501925 0.015448907 -0.006697475 0.005599184 0.057548113 -0.010639975 -0.024534331 -0.007703552 0.001508692 0.005307092 0.008402265 0.008255669 -0.002737307 -0.016440087 -0.009222070 0.001760330 -0.002088094 0.013003285 -0.005858557 -0.019127989 0.003490567 -0.003132326 -0.000773824 0.008157526 0.004785606 0.007301339 -0.012788067 0.006764248 0.015205739 -0.007503120 0.005202054 0.004881522 0.004416718 -0.006920168 -0.000559232 -0.011289662 0.000901340 -0.007304600 0.000676672 0.010187046 0.006556192 0.003898190 0.000722093 0.005811634 -0.000882999 -0.013261737 0.002061559 0.001260500 0.005443004 -0.003207142 -0.004807866 -0.002875010 -0.000264252 0.002576579 0.001660673 0.001929901 0.001132375 0.002350171 0.003693830 0.003181237 -0.001334472 -0.003002447 -0.003624278 -0.003851449 -0.000757027 0.002359393 -0.000018720 0.002189638 -0.003329167 0.003768494 0.003980498 0.002975921 -0.000961452 0.001123715 0.001892286 -0.000858478 0.000041939 -0.000499557 0.002284934 0.004275576 -0.004404329 0.005073883 0.004021747 -0.000180482 0.000501367 0.000114555 -0.003286321 0.001249524 -0.006967654 0.004033562 0.001377395 -0.001095753 0.002524722 0.000746003 0.001902558 0.000038955 -0.000436578 -0.004889290 0.002476086 0.000399451 0.001568943 0.000270148 0.006520363 -0.002330325 0.005670545 -0.001232195 -0.000950469 -0.000731402 -0.001635503 0.005740470 0.001638999 0.000203409 0.064526463 0.015239305 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1411.79694453959 -1411.79695645135 -0.000011911764 -1411.79695453706 0.000001914297 -1411.79695667886 -0.000002141807 -1411.79695672750 -0.000000048632 -1411.79695673631 -0.000000008819 -1411.79695673705 -0.000000000739 -1411.79695673716 -0.000000000104 -1411.79695673709 0.000000000069 -1411.79695674 9 1.405176508886e+03 -9.345108245523e+03 3.504144445446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386146 IEndB= 386146 NGot= 939524096 MDV= 939276043 LenX= 939276043 LenY= 939154498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V -18.801111 -18.800116 -18.781427 -18.770358 -18.755051 -18.744840 -14.046454 -14.015083 -10.042580 -10.025677 -10.006607 -9.972388 -9.966017 -9.965143 -9.961267 -9.958841 -9.955795 -9.954888 -9.953048 -9.940366 -9.938846 -9.938081 -9.922845 -9.922074 -9.920300 -9.913111 -9.902782 -9.892335 -9.890986 -9.879901 -1.006195 -1.005148 -0.981325 -0.947524 -0.925626 -0.925016 -0.898980 -0.873359 -0.786413 -0.761025 -0.732433 -0.720124 -0.704817 -0.696334 -0.692770 -0.678154 -0.648332 -0.645411 -0.630092 -0.592816 -0.588260 -0.573960 -0.563989 -0.556097 -0.545878 -0.528673 -0.510421 -0.489965 -0.481910 -0.476341 -0.467821 -0.455643 -0.448607 -0.443801 -0.431255 -0.425663 -0.418503 -0.412009 -0.407013 -0.404689 -0.401717 -0.398953 -0.397149 -0.394164 -0.389360 -0.387875 -0.383855 -0.378526 -0.377727 -0.371030 -0.361735 -0.358779 -0.353825 -0.351071 -0.342344 -0.340662 -0.332758 -0.328191 -0.326487 -0.324713 -0.322721 -0.320441 -0.311743 -0.305732 -0.299060 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2.770231 2.908499 2.897314 2.892272 3.053127 2.852518 2.943739 3.270781 2.922172 2.978779 2.954623 3.093824 3.155547 3.117829 2.998651 3.004795 3.304025 3.957750 3.842024 5.107123 5.124218 5.372194 5.213852 5.361050 5.431385 57.410377 57.397255 57.412399 57.411062 57.406448 57.406831 57.414087 57.414717 57.399854 57.396369 57.407341 57.395756 57.382693 57.385499 57.394283 57.402964 57.389545 57.388936 57.398449 57.390341 57.390078 57.383395 80.072191 80.068908 105.847519 105.843169 105.846313 105.840648 105.839625 105.837443 1.405176508886D+03 PT18529.800S 2018-03-29T06:46:02.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S 1.13247 0.85915 0.95205 0.95328 1.15931 0.95554 1.27778 0.36218 0.19500 0.40218 1.13248 0.85913 0.98343 0.81979 1.05361 1.30766 1.04140 0.23095 0.39120 0.26456 1.13234 0.85927 0.94896 0.89011 1.21867 1.24121 0.98160 0.41075 0.41702 0.12980 1.13231 0.85937 0.94333 0.88776 1.19061 0.98078 1.27703 0.39317 0.15782 0.47639 1.13242 0.85920 0.96825 0.84902 1.05646 1.06135 1.30069 0.28673 0.27848 0.42871 1.13242 0.85925 0.96899 0.83750 1.06165 1.28942 1.07036 0.21567 0.41877 0.38063 1.15930 0.83093 0.82379 0.75691 0.93190 0.93713 1.17327 0.08734 0.12788 0.40499 1.15967 0.83025 0.87694 0.78680 1.04216 1.02950 0.87611 0.09504 0.09158 0.21335 1.17447 0.81376 0.75453 0.58387 0.78801 0.89719 0.86826 0.11689 0.05004 0.14703 1.17436 0.81388 0.73264 0.64501 0.92954 0.77560 0.89505 0.03955 -0.01440 0.11002 1.17445 0.81362 0.74778 0.54567 0.84021 0.80350 0.89232 0.02814 -0.07252 0.06917 1.17463 0.81351 0.79632 0.40781 0.79815 0.90819 0.76326 0.12273 0.08631 0.12271 1.17435 0.81368 0.76297 0.45405 0.90766 0.87514 0.79815 0.00461 0.19159 0.21013 1.17428 0.81416 0.72850 0.69628 0.75232 0.94444 0.95462 0.07818 0.13979 0.22155 1.17432 0.81381 0.75654 0.37365 0.94000 0.87294 0.80508 -0.19272 -0.01656 0.12236 1.17426 0.81415 0.72642 0.63554 0.87831 0.90026 0.89692 0.10503 0.13817 0.15426 1.17452 0.81374 0.80607 0.22345 0.79851 0.80803 0.87454 0.12423 0.10275 0.02006 1.17432 0.81389 0.74926 0.58236 0.94985 0.89728 0.78988 0.15583 0.14557 0.20335 1.17442 0.81429 0.79877 0.13794 0.87844 0.83335 0.80001 0.07755 0.06224 0.14872 1.17419 0.81432 0.72425 0.69080 0.88617 0.93275 0.90884 0.16507 0.22929 0.18318 1.17431 0.81387 0.75846 0.38268 0.92744 0.89439 0.80469 -0.19755 -0.12661 0.13291 1.17435 0.81377 0.76355 0.39588 0.85603 0.92131 0.81351 0.15900 0.00358 0.17754 1.17434 0.81401 0.75273 0.54111 0.92034 0.91705 0.79715 0.12826 0.14548 0.22122 1.17437 0.81391 0.75732 0.54710 0.95399 0.90086 0.76940 0.02381 0.15174 0.20290 1.17442 0.81413 0.75277 0.59726 0.95558 0.92881 0.70327 0.16011 0.10779 0.07089 1.17438 0.81409 0.75500 0.53449 0.93893 0.89872 0.78281 0.13545 0.01179 0.20106 1.17438 0.81407 0.75513 0.54697 0.92400 0.91459 0.78284 -0.03494 0.14276 0.22715 1.17443 0.81418 0.75352 0.58880 0.89165 0.75406 0.93616 0.14560 0.08811 0.10387 1.17419 0.81438 0.72721 0.67207 0.92574 0.88135 0.93007 0.21093 0.13918 0.21801 1.17419 0.81439 0.72775 0.66972 0.93501 0.93429 0.86720 0.22320 0.22507 0.11663 0.50912 0.20388 0.49052 0.20051 0.50788 0.24240 0.50358 0.23823 0.50665 0.25772 0.51070 0.27137 0.51749 0.22161 0.51413 0.26655 0.50854 0.23921 0.51539 0.25761 0.51881 0.24180 0.50750 0.20313 0.51244 0.25698 0.51516 0.26434 0.51835 0.24764 0.51756 0.24441 0.51526 0.26854 0.51167 0.25994 0.50829 0.23161 0.51091 0.26082 0.51138 0.26804 0.51075 0.26746 0.50704 0.22582 0.51118 0.26545 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 54 O O O O O O N N C C 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 -0.248939 -0.084211 -0.229725 -0.298581 -0.221326 -0.234666 -0.233450 -0.001406 -0.194070 -0.101237 0.157679 0.006384 -0.192336 -0.504122 0.350583 -0.423319 0.254109 -0.461600 0.274268 -0.708850 0.435410 -0.078520 -0.411689 -0.295402 -0.265026 -0.246705 -0.246971 -0.250375 -0.693122 -0.687448 0.287002 0.308977 0.249723 0.258188 0.235628 0.217929 0.260904 0.219318 0.252253 0.227005 0.239392 0.289372 0.230587 0.220504 0.234012 0.238035 0.216194 0.228388 0.260098 0.228268 0.220576 0.221793 0.267142 0.223374 0.00000 -18.74484 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|54 H 1S|2S 1.13256 0.85908 0.95882 0.96208 1.11916 0.93765 1.29509 0.35845 0.21562 0.42751 1.13257 0.85906 0.98538 0.84664 1.03306 1.30440 1.02522 0.26163 0.41026 0.27557 1.13242 0.85922 0.95304 0.90576 1.22436 1.21291 0.97335 0.43537 0.40083 0.14352 1.13237 0.85933 0.94526 0.90940 1.16609 0.98523 1.26852 0.38015 0.19251 0.47222 1.13252 0.85914 0.97253 0.86685 1.03585 1.04297 1.29990 0.33546 0.26010 0.44864 1.13251 0.85918 0.97102 0.86519 1.03465 1.26145 1.08755 0.23225 0.42675 0.41132 1.15914 0.83111 0.81457 0.70792 0.94292 0.95671 1.19131 0.07791 0.14450 0.41221 1.15970 0.83022 0.87764 0.80164 1.04036 1.04235 0.85496 0.09714 0.05384 0.25702 1.17451 0.81380 0.75183 0.59654 0.75421 0.90138 0.87641 0.09019 0.05839 0.16454 1.17435 0.81390 0.73336 0.62871 0.93034 0.76021 0.91143 0.03942 -0.03461 0.12313 1.17452 0.81364 0.74852 0.55896 0.83323 0.78844 0.88469 0.02706 -0.05794 0.06988 1.17473 0.81351 0.79842 0.42916 0.77315 0.89680 0.75341 0.13421 0.07872 0.11406 1.17436 0.81370 0.76250 0.45954 0.90710 0.88896 0.78209 0.01392 0.15711 0.21846 1.17428 0.81417 0.73103 0.67477 0.75524 0.93053 0.96649 0.07323 0.12613 0.22778 1.17433 0.81385 0.75424 0.39188 0.93371 0.88582 0.78991 -0.19161 -0.07238 0.18027 1.17428 0.81417 0.72664 0.64531 0.87151 0.90212 0.89231 0.09344 0.14234 0.15970 1.17463 0.81378 0.80560 0.26051 0.76507 0.81798 0.85335 0.15066 0.07700 0.02190 1.17436 0.81391 0.74909 0.59517 0.93989 0.91722 0.76061 0.15697 0.12707 0.21951 1.17447 0.81433 0.79802 0.14657 0.87253 0.81650 0.79598 0.07306 0.06734 0.15749 1.17423 0.81435 0.72357 0.69698 0.87077 0.93015 0.90894 0.15518 0.22904 0.19327 1.17434 0.81388 0.75783 0.40182 0.92093 0.90615 0.78396 -0.19872 -0.17751 0.18426 1.17437 0.81379 0.76439 0.40194 0.85479 0.93450 0.79154 0.14601 -0.02637 0.19972 1.17437 0.81403 0.75202 0.55803 0.91570 0.92852 0.77201 0.12150 0.13006 0.24049 1.17439 0.81395 0.75623 0.56407 0.94531 0.91683 0.75004 0.03892 0.14283 0.21736 1.17445 0.81415 0.75175 0.60708 0.92787 0.91991 0.72425 0.13148 0.13103 0.07582 1.17442 0.81412 0.75512 0.54443 0.93559 0.90940 0.75778 0.13242 -0.00830 0.23187 1.17442 0.81411 0.75606 0.55243 0.91390 0.93246 0.75521 -0.03198 0.12709 0.23932 1.17445 0.81418 0.75102 0.59892 0.84663 0.80275 0.92111 0.12793 0.08890 0.12177 1.17422 0.81439 0.72728 0.67821 0.90266 0.89677 0.91983 0.17877 0.17278 0.20639 1.17423 0.81440 0.72799 0.67353 0.92094 0.91965 0.87707 0.20673 0.20975 0.14188 0.50870 0.20187 0.50104 0.18308 0.50972 0.23325 0.50931 0.23748 0.50735 0.24789 0.51242 0.26737 0.51411 0.22901 0.51041 0.27266 0.50776 0.24412 0.51150 0.26672 0.51525 0.24804 0.50863 0.19956 0.51129 0.25524 0.51627 0.26133 0.51542 0.25225 0.51480 0.24879 0.51629 0.26522 0.51025 0.25371 0.50838 0.23990 0.50835 0.26171 0.50715 0.27706 0.50709 0.27613 0.50775 0.23830 0.50895 0.26983 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 54 O O O O O O N N C C 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 -0.266038 -0.133781 -0.240782 -0.311075 -0.253953 -0.281873 -0.238306 -0.014861 -0.181789 -0.080232 0.158999 0.033820 -0.177745 -0.473641 0.339973 -0.421822 0.259517 -0.453800 0.283712 -0.696488 0.433056 -0.054687 -0.406734 -0.319929 -0.257782 -0.246842 -0.233036 -0.247686 -0.671316 -0.666174 0.289434 0.315877 0.257034 0.253206 0.244760 0.220208 0.256879 0.216928 0.248121 0.221777 0.236705 0.291807 0.233472 0.222404 0.232335 0.236410 0.218496 0.236043 0.251722 0.229939 0.215793 0.216775 0.253951 0.221217 0.00000 1.37769963e+00 1.27531024e+00 1.03220526e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5018 3.2415 2.6236 5.4455 -163.8298 -154.0205 -170.7786 6.3478 4.1899 -10.9011 -0.9535 8.8558 -7.9023 6.3478 4.1899 -10.9011 249.9849 39.5799 81.5264 18.1092 -68.4083 29.5614 2.2403 -41.0753 11.1170 -9.4022 -6104.8428 -7601.6512 -2035.2394 384.9651 -410.1361 -23.4550 522.9385 -538.8195 667.5451 -2240.1857 -1426.9332 -1652.8066 218.2639 -65.2637 142.6006 0 -1411.7969567 4.078E-9 7.967E-6 -0.7089099,6.5840791,-5.8751692,4.7194581,3.1151138,-8.1047304 C01 [X(C22H24N2O6)] 1.3776996 1.2753102 1.0322053 @ 0.000009709 -0.000002330 0.000002345 0.000007138 -0.000008697 -0.000003697 -0.000000933 -0.000001877 -0.000006738 0.000006265 0.000018295 -0.000007654 -0.000002144 -0.000000807 0.000000361 -0.000010436 -0.000000883 -0.000001279 -0.000018795 -0.000015775 0.000005484 -0.000010712 0.000007229 -0.000002252 -0.000016858 -0.000033404 -0.000027245 0.000016275 0.000013537 -0.000009916 -0.000027938 -0.000009922 -0.000008744 0.000013560 0.000028602 0.000017120 0.000009953 -0.000011478 0.000020180 0.000005954 0.000004909 0.000002712 -0.000006498 0.000002694 -0.000013100 0.000007361 0.000005853 0.000011746 0.000014454 0.000005687 -0.000001136 -0.000000804 -0.000000001 0.000007721 0.000018486 -0.000013727 0.000001662 -0.000001307 -0.000000425 -0.000002610 -0.000007088 0.000002195 0.000002034 0.000013395 0.000002338 -0.000004461 0.000004060 -0.000000661 0.000005181 -0.000001798 -0.000007939 0.000004912 -0.000005908 -0.000010602 0.000001935 -0.000004400 0.000001181 0.000001046 -0.000000590 0.000008612 0.000003150 -0.000000655 -0.000003658 0.000004506 -0.000001323 -0.000001694 0.000002386 -0.000017673 0.000005609 0.000004363 0.000001807 0.000010402 0.000008396 -0.000005711 -0.000001953 0.000001803 -0.000000559 0.000000001 -0.000000437 0.000000885 0.000002545 -0.000001543 0.000000378 -0.000001366 -0.000001977 0.000000050 -0.000001276 -0.000003231 -0.000000386 -0.000000675 0.000001750 0.000004017 -0.000001261 -0.000001653 0.000001799 -0.000001780 -0.000001385 -0.000001141 0.000000732 -0.000001008 -0.000001307 -0.000000697 0.000001982 -0.000003079 0.000001870 0.000001269 -0.000000475 0.000005877 0.000001022 0.000000470 0.000002050 0.000003437 -0.000001573 0.000000202 0.000005336 0.000001068 0.000000472 0.000003067 0.000002399 -0.000000178 -0.000006165 0.000002533 0.000000700 -0.000004786 -0.000001525 0.000002420 0.000000870 -0.000000469 0.000001290 -0.000001776 -0.000000834 0.000002816 -0.000001481 0.000006863 -0.000003360 -0.000003477 0.000002307 -0.000002132 -0.000006112 0.000001730 0.000000439 -0.000003916 388.24519999999967 AuxInfo=1/0/N:20,29,30,16,25,28,26,27,23,24,18,14,21,15,22,13,10,9,12,17,19,11,8,7,2,5,6,3,4,1/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,23.2,25.1,26.1,27.1/rA:54OO1OOO1O1NN2CCCC3C3CC3CC3C3C3CC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s7s9;s1;s2s9s11;s8s10;s7;s13s14;s11;s3s5s11;s15;s4s6s7;s16;s18;s8s21;s21;s22;s3;s23;s24s26;s4;s25;s28;s9;s10;s14;s14;s16;s16;s18;s20;s20;s20;s23;s24;s25;s25;s26;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000285003 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H24N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 388.24519999999967 0 1 AuxInfo=1/0/N:20,29,30,16,25,28,26,27,23,24,18,14,21,15,22,13,10,9,12,17,19,11,8,7,2,5,6,3,4,1/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,23.2,25.1,26.1,27.1/rA:54OO1OOO1O1NN2CCCC3C3CC3CC3C3C3CC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s7s9;s1;s2s9s11;s8s10;s7;s13s14;s11;s3s5s11;s15;s4s6s7;s16;s18;s8s21;s21;s22;s3;s23;s24s26;s4;s25;s28;s9;s10;s14;s14;s16;s16;s18;s20;s20;s20;s23;s24;s25;s25;s26;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2340.inp" -scrdir="/scratch/" chk=000285003-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 000285003 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 16 16 16 16 16 16 14 14 12 12 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 0 0 2 2 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000188 0.000045 0.093667 0.023505 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.177685e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3023.9903387020 348 816 348 109 109 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 54 54 54 1.00e+00 60 F C22H24N2O6 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 0 388.24519999999967 AuxInfo=1/0/N:20,29,30,16,25,28,26,27,23,24,18,14,21,15,22,13,10,9,12,17,19,11,8,7,2,5,6,3,4,1/CRV:7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.3,20.3,21.3,23.2,25.1,26.1,27.1/rA:54OO1OOO1O1NN2CCCC3C3CC3CC3C3C3CC3C3C3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s7s9;s1;s2s9s11;s8s10;s7;s13s14;s11;s3s5s11;s15;s4s6s7;s16;s18;s8s21;s21;s22;s3;s23;s24s26;s4;s25;s28;s9;s10;s14;s14;s16;s16;s18;s20;s20;s20;s23;s24;s25;s25;s26;s27;s28;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1772525 0.1266359 0.0875893 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= 26106 NPrTT= 134088 LenC2= 21563 LenP2D= 64930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 5.68D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 332 332 332 332 333 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1411.22306710298 -1410.90970299138 0.313364111596 -1411.57268465695 -0.662981665567 -1411.58707858861 -0.014393931663 -1411.68893226887 -0.101853680260 -1411.79408952034 -0.105157251466 -1411.79593899742 -0.001849477083 -1411.79667234984 -0.000733352414 -1411.79677046078 -0.000098110944 -1411.79678140826 -0.000010947484 -1411.79699254282 -0.000211134553 -1411.79699843964 -0.000005896818 -1411.79699316296 0.000005276673 -1411.79700220786 -0.000009044897 -1411.79700250338 -0.000000295517 -1411.79700251411 -0.000000010733 -1411.79700251499 -0.000000000881 -1411.79700251509 -0.000000000098 -1411.79700251515 -0.000000000065 -1411.79700252 19 1.405176281334e+03 -9.345107805408e+03 3.504144182856e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386722 IEndB= 386722 NGot= 939524096 MDV= 939275467 LenX= 939275467 LenY= 939153922 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523204 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 6.59D+02 1.27D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 2.66D+02 4.28D+00. 162 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 9.05D-01 9.83D-02. 162 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 4.87D-04 1.25D-03. 120 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 7.48D-08 2.33D-05. 15 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 1.24D-11 2.15D-07. 3 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 3.72D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 786 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.486 24.273 298.758 -0.508 -4.143 183.728 631.340 50.979 540.851 -21.120 -31.436 318.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13246S 2018-03-29T07:41:32.000+02:00 -18.80111 -18.80012 -18.78142 -18.77037 -18.75507 -18.74484 -14.04647 -14.01509 -10.04259 -10.02569 -10.00660 -9.97239 -9.96602 -9.96515 -9.96126 -9.95884 -9.95580 -9.95488 -9.95305 -9.94037 -9.93885 -9.93809 -9.92284 -9.92207 -9.92030 -9.91311 -9.90277 -9.89234 -9.89098 -9.87990 -1.00620 -1.00515 -0.98132 -0.94752 -0.92563 -0.92502 -0.89898 -0.87336 -0.78642 -0.76103 -0.73243 -0.72012 -0.70482 -0.69633 -0.69277 -0.67815 -0.64833 -0.64541 -0.63009 -0.59281 -0.58826 -0.57396 -0.56399 -0.55610 -0.54588 -0.52867 -0.51042 -0.48997 -0.48191 -0.47634 -0.46783 -0.45565 -0.44861 -0.44380 -0.43125 -0.42566 -0.41850 -0.41201 -0.40701 -0.40469 -0.40172 -0.39895 -0.39715 -0.39417 -0.38936 -0.38787 -0.38386 -0.37853 -0.37772 -0.37103 -0.36174 -0.35878 -0.35383 -0.35107 -0.34235 -0.34066 -0.33276 -0.32819 -0.32649 -0.32471 -0.32272 -0.32044 -0.31174 -0.30573 -0.29906 -0.29556 -0.28957 -0.28616 -0.27833 -0.25122 -0.24949 -0.24408 -0.23973 -0.23049 -0.22570 -0.22334 -0.21953 -0.20920 -0.20436 -0.10082 -0.07953 -0.05952 -0.04014 -0.03290 -0.00933 0.01241 0.02681 0.04367 0.05495 0.06265 0.07696 0.08544 0.08703 0.09211 0.09847 0.09946 0.10445 0.10530 0.10881 0.11163 0.11952 0.12024 0.12675 0.13039 0.13301 0.13910 0.14276 0.14587 0.15425 0.15600 0.15971 0.16525 0.16794 0.17129 0.17434 0.17570 0.17737 0.18417 0.18910 0.19051 0.19203 0.19727 0.19774 0.19928 0.20293 0.20461 0.21185 0.21275 0.21653 0.22105 0.22295 0.22727 0.23408 0.24118 0.24900 0.24955 0.25544 0.25942 0.26008 0.26180 0.27002 0.27284 0.27548 0.27894 0.28413 0.28807 0.29170 0.29725 0.29830 0.30405 0.30760 0.30853 0.31730 0.31970 0.33035 0.33337 0.33461 0.34219 0.34462 0.34970 0.35097 0.35515 0.35889 0.36170 0.36790 0.37371 0.37880 0.37929 0.38944 0.39528 0.39690 0.40011 0.40438 0.41543 0.41854 0.42282 0.42504 0.43334 0.43971 0.44310 0.44839 0.45699 0.46354 0.46995 0.47305 0.47811 0.48346 0.49837 0.50601 0.50827 0.51565 0.51852 0.52766 0.53964 0.54295 0.54677 0.55239 0.55968 0.57808 0.59084 0.59674 0.60687 0.61393 0.62690 0.63349 0.63859 0.65360 0.67001 0.68041 0.68565 0.70207 0.70698 0.71715 0.73097 0.73658 0.75871 0.77933 0.78684 0.79878 0.80392 0.81757 0.81949 0.82449 0.83899 0.84563 0.85987 0.87324 0.87782 0.88458 0.88619 0.89270 0.90418 0.91356 0.92610 0.93070 0.94123 0.94204 0.95904 0.96530 0.96871 0.98901 0.99818 1.00626 1.01202 1.02691 1.03784 1.04167 1.04869 1.05422 1.07760 1.08211 1.08902 1.09233 1.09856 1.10249 1.10992 1.11658 1.12411 1.13123 1.13457 1.13852 1.15669 1.16587 1.17249 1.18458 1.18777 1.20555 1.22905 1.24026 1.26482 1.28744 1.29861 1.32977 1.34499 1.36599 1.36718 1.38743 1.39459 1.48183 1.49473 1.57097 1.60000 1.68796 1.70348 1.76208 1.78062 1.79014 1.87288 22.30242 22.37895 22.39589 22.44594 22.49389 22.49580 22.53664 22.54992 22.56206 22.57987 22.58671 22.60465 22.61573 22.61975 22.63639 22.65374 22.66266 22.67306 22.67801 22.69455 22.75976 22.77523 31.51281 31.59131 41.52046 41.52720 41.54191 41.56788 41.58396 41.60180 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 54 O O O O O O N N C C 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 -0.265823 -0.133864 -0.240684 -0.311126 -0.253871 -0.281867 -0.238168 -0.014842 -0.182171 -0.080328 0.158565 0.034230 -0.178070 -0.473750 0.340045 -0.421591 0.259435 -0.453840 0.283720 -0.696472 0.433229 -0.054344 -0.406718 -0.320169 -0.257807 -0.246872 -0.233104 -0.247681 -0.671274 -0.666183 0.289486 0.315973 0.257019 0.253218 0.244708 0.220148 0.256881 0.216926 0.248115 0.221769 0.236716 0.291866 0.233505 0.222385 0.232349 0.236425 0.218497 0.236038 0.251677 0.229932 0.215795 0.216773 0.253967 0.221227 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 24 25 26 27 28 29 30 O O O O O O N N C C C C C C C C C C C C C C C C C C C C C C -0.265823 -0.133864 -0.240684 -0.311126 -0.253871 -0.281867 -0.238168 -0.014842 0.107315 0.235646 0.158565 0.034230 -0.178070 0.036487 0.340045 0.043266 0.259435 -0.196959 0.283720 -0.009662 0.433229 -0.054344 -0.170002 -0.028303 0.198082 -0.014523 0.003322 0.206854 0.026130 0.025784 0.00000 -5.60548012e-01 1.79880773e+00 1.01967843e+00 3.48485907e+02 2.42734620e+01 2.98758135e+02 -5.07531388e-01 -4.14329384e+00 1.83727638e+02 0.0004 0.0005 0.0007 3.1448 3.1748 4.9698 18.9534 27.6607 33.8928 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6116 27.6497 33.8845 38.2760 46.7712 52.0341 64.3243 69.4233 77.7809 90.3907 91.9200 102.1291 110.1904 113.5744 136.7062 147.2363 155.2557 177.3665 187.6788 203.7866 211.7290 225.3613 241.6830 249.1655 258.6135 278.9031 289.1530 293.8397 311.4347 320.3246 345.8520 363.0833 398.8699 405.8888 413.6607 432.9013 452.6062 481.8850 501.6325 510.2235 519.6069 526.4231 556.6011 599.4505 612.1798 654.3385 673.0198 687.5711 695.8155 700.3037 714.9546 734.6812 740.8136 764.3967 767.4922 774.7655 796.0781 801.6716 807.1918 812.4008 816.5830 839.1712 872.1237 880.6757 887.7868 895.9544 901.3853 916.2678 926.7115 968.5382 973.1208 999.7986 1002.7819 1004.3131 1009.2830 1019.7353 1019.9605 1045.3144 1058.1167 1090.9423 1095.2357 1095.9038 1101.2191 1114.5526 1131.1041 1132.8480 1143.0453 1154.4079 1155.6960 1162.1032 1169.5585 1171.4124 1194.6465 1208.6006 1234.1146 1239.4011 1258.8860 1272.3584 1274.1323 1280.6353 1287.7807 1290.0855 1302.4700 1317.1207 1328.2582 1343.3392 1351.0906 1376.6867 1388.9791 1390.5514 1392.1566 1394.2017 1407.6825 1421.6146 1451.8844 1456.9039 1457.3870 1462.5422 1462.7863 1463.0672 1474.5170 1480.7172 1484.7766 1484.8596 1486.9566 1505.5156 1566.0938 1606.7283 1621.4596 1628.0362 1642.3202 1731.6223 2980.9082 2985.4001 2987.3703 2990.8153 2993.1430 3005.2002 3028.3591 3029.0130 3030.5412 3052.9557 3060.9565 3083.3391 3085.3341 3087.7117 3091.3149 3094.5531 3096.5251 3117.0394 3120.4350 3122.4852 3130.1348 3138.9398 3153.3700 3167.5988 4.6214 3.9558 4.4660 4.3160 3.5342 4.2151 4.2717 3.0212 3.6002 4.2911 5.6808 3.8198 5.0420 4.5481 7.6604 4.1476 3.3289 2.1143 2.0944 3.0814 1.4188 1.6473 3.8674 2.2170 3.6514 3.4978 4.2159 3.4362 2.9177 3.8254 4.6156 5.7851 4.4130 3.7450 4.1388 5.4633 4.2274 2.9737 5.1779 4.3729 4.3747 6.4611 3.9035 5.3467 7.1068 6.5049 5.7541 5.3468 5.4943 10.1676 5.1705 4.8680 4.5917 2.2558 1.4569 1.9123 2.0863 2.8322 2.7508 1.3724 2.0833 4.6677 3.4721 1.5678 3.3970 4.2730 4.6509 1.6398 2.8215 2.9284 1.3807 2.9030 1.3556 2.7336 1.7942 3.0275 2.2139 4.4719 4.7860 2.4955 2.1311 2.1733 2.4437 2.3260 2.2078 2.9240 2.1862 1.6815 1.7005 2.2365 1.1669 1.0817 3.3613 1.5222 2.0529 1.7600 2.0135 1.2572 1.2296 1.1362 1.6663 1.8133 1.4977 2.0570 1.3877 1.7170 1.2977 2.1506 1.2524 1.2238 1.2127 4.6469 3.0308 4.4170 1.0875 1.0930 1.1041 3.2764 1.0457 1.0651 1.0418 1.0887 1.0540 1.0532 1.0513 3.8974 8.4262 9.4684 6.6270 7.7096 10.3603 12.7750 1.0814 1.0604 1.0355 1.0360 1.0362 1.0600 1.0660 1.0970 1.0594 1.0860 1.1013 1.1004 1.0976 1.0972 1.1031 1.1031 1.1010 1.1059 1.1059 1.0876 1.0928 1.0889 1.0949 1.1007 0.0009 0.0018 0.0030 0.0037 0.0046 0.0067 0.0104 0.0086 0.0128 0.0207 0.0283 0.0235 0.0361 0.0346 0.0843 0.0530 0.0473 0.0392 0.0435 0.0754 0.0375 0.0493 0.1331 0.0811 0.1439 0.1603 0.2077 0.1748 0.1667 0.2313 0.3253 0.4493 0.4137 0.3635 0.4173 0.6032 0.5102 0.4069 0.7677 0.6707 0.6959 1.0549 0.7125 1.1320 1.5692 1.6410 1.5356 1.4893 1.5673 2.9379 1.5572 1.5481 1.4847 0.7766 0.5056 0.6763 0.7790 1.0724 1.0560 0.5337 0.8185 1.9367 1.5560 0.7164 1.5775 2.0209 2.2264 0.8111 1.4276 1.6185 0.7704 1.7097 0.8031 1.6245 1.0769 1.8548 1.3570 2.8790 3.1571 1.7499 1.5062 1.5379 1.7460 1.7024 1.6643 2.2109 1.6830 1.3203 1.3382 1.7796 0.9404 0.8745 2.8264 1.3101 1.8422 1.5929 1.8801 1.1991 1.1761 1.0978 1.6281 1.7781 1.4970 2.1025 1.4424 1.8256 1.3957 2.4015 1.4236 1.3942 1.3847 5.3219 3.5385 5.2594 1.3507 1.3669 1.3816 4.1291 1.3183 1.3433 1.3345 1.4064 1.3690 1.3682 1.3695 5.2047 12.1763 14.4017 10.2655 12.0395 16.4640 22.5693 5.6614 5.5682 5.4449 5.4601 5.4695 5.6404 5.7600 5.9300 5.7327 5.9636 6.0797 6.1636 6.1562 6.1634 6.2110 6.2240 6.2198 6.3305 6.3446 6.2478 6.3086 6.3212 6.4145 6.5070 0.2865 0.8157 1.1180 0.3744 0.9317 3.4592 0.4619 0.3214 0.7107 0.1509 1.8401 0.5993 2.4199 0.8650 1.0579 4.7151 1.7364 3.7045 2.6955 0.2646 4.3162 0.6829 1.0690 2.7407 1.7086 0.5226 3.6197 5.3794 12.4486 17.3231 5.5638 27.3415 6.5456 4.0666 2.8500 0.9694 2.5530 7.4461 6.8004 5.9444 7.1734 12.0654 1.7849 5.8301 2.2359 5.2949 0.4830 1.5122 1.7550 21.4654 6.4920 9.0154 7.7662 17.0472 15.7047 40.5707 10.5251 4.2273 1.7133 8.1409 1.7449 20.0744 65.8217 10.3709 25.5914 6.0569 68.3419 25.3911 13.9568 15.6058 2.5643 23.1375 0.7864 31.2769 5.9147 36.4443 15.3300 186.2870 293.7523 30.4837 16.2756 18.8744 6.6335 65.0471 40.5342 1.8064 20.1374 25.2123 32.8558 24.1594 8.4692 0.2744 146.7364 11.2141 7.5030 13.5449 10.0272 23.2509 5.0469 17.6754 83.2583 36.1910 46.2282 61.8870 4.7732 124.9095 1.3631 233.1803 21.1889 8.4528 33.7955 10.0635 8.7757 32.0413 14.6441 7.6499 45.0223 1.5552 14.9993 19.6790 9.0158 13.3988 8.3383 31.5715 10.0826 36.4903 12.4632 86.4531 6.8594 48.0326 320.4346 219.2815 9.6672 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