Gaussian 09 GINC-KIMIK2023 CBGUSER 000247844 EM64L-G09RevD.01 28-Jan-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 290.2081999999998 0 1 AuxInfo=1/0/N:22,23,15,12,13,20,14,16,19,17,18,9,10,11,21,7,8,5,6,4,3,1,2/E:(4,5)(13,14)(16,17)(18,19)/CRV:4.3,5.3/rA:56OOONCCCCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4s5;s4s6;s7;s8s12;s4;s14;s1s15;s1;s2s17;s2;s19;s3s20;s21;s3;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3730.inp" -scrdir="/scratch/" chk=000247844.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 000247844 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R58 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 23 16 17 18 19 21 23 10 11 14 6 7 10 24 8 11 25 9 12 26 9 13 27 28 29 30 31 32 33 13 34 35 15 36 37 16 38 39 40 41 18 42 43 44 45 20 46 47 21 48 49 22 50 51 52 53 54 55 56 1.4527 1.4464 1.4472 1.4506 1.4533 1.4364 1.5032 1.5046 1.5006 1.5744 1.5642 1.541 1.1041 1.5643 1.5409 1.104 1.5656 1.5342 1.0912 1.5656 1.5341 1.0911 1.0953 1.0956 1.1055 1.1112 1.1117 1.1042 1.3463 1.0698 1.0698 1.5352 1.1112 1.113 1.5286 1.1084 1.109 1.1034 1.1024 1.5303 1.1066 1.1018 1.1018 1.1064 1.528 1.1031 1.1039 1.5335 1.1102 1.1083 1.5264 1.1119 1.0949 1.0983 1.0946 1.0936 1.0935 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 16 18 21 10 10 11 6 6 6 7 7 10 5 5 5 8 8 11 5 5 5 9 9 12 6 6 6 9 9 13 7 7 7 8 8 28 4 4 4 5 5 30 4 4 4 6 6 32 7 7 13 8 8 12 4 4 4 15 15 36 14 14 14 16 16 38 1 1 1 15 15 40 1 1 1 18 18 42 2 2 2 17 17 44 2 2 2 20 20 46 19 19 19 21 21 48 3 3 3 20 20 22 21 21 21 51 51 52 3 3 3 54 54 55 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 17 19 23 11 14 14 7 10 24 10 24 24 8 11 25 11 25 25 9 12 26 12 26 26 9 13 27 13 27 27 8 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 13 34 34 12 35 35 15 36 37 36 37 37 16 38 39 38 39 39 15 40 41 40 41 41 18 42 43 42 43 43 17 44 45 44 45 45 20 46 47 46 47 47 21 48 49 48 49 49 20 22 50 22 50 50 51 52 53 52 53 53 54 55 56 55 56 56 113.4157 113.4391 114.9571 105.9001 112.448 111.3956 102.9648 105.5729 111.7707 114.5559 110.6974 110.9233 102.9655 105.5243 111.7861 114.5351 110.7131 110.9558 101.4877 105.3477 115.1473 99.5789 116.7911 116.2596 101.4847 105.344 115.1585 99.5823 116.7911 116.2509 93.2686 113.5956 114.0946 113.5961 114.1167 107.8435 108.3726 111.9202 106.3777 112.0447 111.5571 106.4462 108.3619 106.2172 112.1721 111.4678 112.0587 106.4318 107.646 122.3374 130.012 107.6422 122.3395 130.0139 110.6562 112.9997 107.7356 109.3975 109.2757 106.6313 111.6278 111.0694 109.8769 109.3383 109.3739 105.3549 103.2477 109.7084 108.8519 112.23 112.6739 109.8775 103.4714 110.234 109.1446 110.8819 112.9663 109.954 103.431 109.0731 110.27 112.9839 110.8551 110.0312 103.3391 108.4323 110.1092 112.8739 111.8002 110.0359 111.5338 109.3115 109.6362 109.9668 110.6441 105.5695 102.7345 110.2002 108.6159 112.0926 111.7981 111.0455 111.822 110.7327 111.7616 107.6469 107.5914 107.0577 110.6161 110.8599 102.63 111.2363 110.4853 110.7126 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 17 17 17 16 16 16 19 19 19 18 18 18 23 23 23 21 21 21 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 7 7 7 10 10 10 24 24 24 6 6 6 10 10 10 24 24 24 6 6 6 7 7 7 24 24 24 5 5 5 11 11 11 25 25 25 5 5 5 8 8 8 25 25 25 5 5 5 12 12 12 26 26 26 5 5 9 9 26 26 6 6 6 13 13 13 27 27 27 6 6 9 9 27 27 7 7 34 34 4 4 4 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 1 1 1 42 42 42 43 43 43 2 2 2 46 46 46 47 47 47 19 19 19 48 48 48 49 49 49 3 3 3 20 20 20 50 50 50 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 15 40 41 18 42 43 17 44 45 20 46 47 20 22 50 54 55 56 5 30 31 5 30 31 6 32 33 6 32 33 15 36 37 15 36 37 8 11 25 8 11 25 8 11 25 9 12 26 9 12 26 9 12 26 4 30 31 4 30 31 4 30 31 9 13 27 9 13 27 9 13 27 4 32 33 4 32 33 4 32 33 8 28 29 8 28 29 8 28 29 13 34 13 34 13 34 7 28 29 7 28 29 7 28 29 12 35 12 35 12 35 8 35 8 35 16 38 39 16 38 39 16 38 39 1 40 41 1 40 41 1 40 41 2 44 45 2 44 45 2 44 45 21 48 49 21 48 49 21 48 49 3 22 50 3 22 50 3 22 50 51 52 53 51 52 53 51 52 53 -175.8127 -55.9987 64.2629 -173.9573 -55.3416 65.52 -173.4259 66.0873 -54.8466 -171.725 68.2679 -52.17 166.9999 -73.3955 48.4551 65.7444 -58.1385 -176.3847 24.6734 148.7263 -95.4024 -97.2042 26.8487 142.7199 -24.705 95.1714 -148.9383 97.8448 -142.2788 -26.3885 -70.7905 52.276 169.8051 170.5086 -66.425 51.1042 0.0008 120.4121 -118.873 -120.4545 -0.0432 120.6718 118.8481 -120.7406 -0.0257 -36.0968 67.3102 -163.219 77.9868 -178.6062 -49.1354 -155.6898 -52.2828 77.1881 -15.1143 -139.0928 101.6722 -127.6587 108.3629 -10.8721 106.1349 -17.8435 -137.0785 36.0949 -67.3137 163.2218 -77.9218 178.6696 49.205 155.7138 52.3052 -77.1594 15.1714 -101.3626 139.4723 127.6767 11.1427 -108.0223 -106.0846 137.3814 18.2163 56.7334 174.2796 -61.5521 -51.2176 66.3286 -169.503 -177.2232 -59.677 64.4914 -70.6425 108.6535 34.1762 -146.5278 160.5444 -20.1596 -56.7305 -174.2763 61.5365 51.2167 -66.3291 169.4837 177.214 59.6682 -64.519 70.6469 -108.6619 -34.1688 146.5224 -160.5346 20.1565 -0.0047 179.2329 -179.228 0.0095 -58.0631 64.2466 -179.5839 176.8064 -60.8839 55.2856 60.409 -177.2813 -61.1118 -172.3854 69.5484 -55.1198 64.3165 -53.7497 -178.4179 -50.5739 -168.6401 66.6917 141.8161 -100.3946 23.6432 23.65 141.4393 -94.523 -100.2935 17.4958 141.5336 -169.1306 69.049 -46.2282 -52.2125 -174.033 70.6898 72.4842 -49.3362 -164.6134 -66.1546 175.5645 50.1318 55.2861 -62.9948 171.5725 171.5208 53.2399 -72.1928 -167.9537 -47.9056 71.3572 -54.1978 65.8503 -174.887 71.6468 -168.3052 -49.0424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 336 336 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 56 56 56 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= 20910 NPrTT= 103867 LenC2= 14150 LenP2D= 43481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.28D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 336 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00231 0.00305 0.00340 0.00356 0.00404 0.00410 0.00495 0.00681 0.00916 0.00967 0.00999 0.01015 0.01033 0.01075 0.01209 0.01539 0.01584 0.01616 0.02239 0.02318 0.03103 0.03195 0.03488 0.03588 0.03735 0.04015 0.04338 0.04432 0.04471 0.04595 0.04747 0.04844 0.04850 0.04867 0.04885 0.04950 0.05199 0.05332 0.05355 0.05392 0.05418 0.05486 0.05495 0.05560 0.05623 0.05689 0.05794 0.05830 0.05879 0.05915 0.05955 0.06122 0.06255 0.06547 0.06781 0.07415 0.07625 0.08287 0.08333 0.08468 0.08655 0.09069 0.09244 0.09518 0.09868 0.09913 0.10525 0.10870 0.10958 0.11019 0.11078 0.11160 0.11698 0.11948 0.12180 0.12593 0.12940 0.13416 0.13486 0.13527 0.14754 0.15408 0.15788 0.15970 0.16001 0.16003 0.16008 0.16034 0.16222 0.16600 0.16720 0.17761 0.19616 0.19782 0.21780 0.21861 0.21960 0.21974 0.22049 0.22768 0.22835 0.23144 0.23554 0.24490 0.25283 0.25725 0.26462 0.26616 0.26773 0.27557 0.28596 0.29123 0.29344 0.29577 0.29602 0.29707 0.30033 0.30379 0.31170 0.31878 0.32282 0.32359 0.32378 0.32454 0.32519 0.32596 0.32677 0.32724 0.32791 0.32923 0.32974 0.33094 0.33236 0.33247 0.33255 0.33274 0.33302 0.33359 0.33443 0.33487 0.33628 0.33818 0.33978 0.34038 0.34193 0.34240 0.34244 0.34314 0.34376 0.34518 0.34649 0.34683 0.37091 0.37265 0.37929 0.38192 0.38315 0.38676 0.39744 0.42818 0.49154 RFO step: Lambda=-3.39709264D-08. 1 2 3 0.00211688 0.00000145 0.00000000 0.00000056 0.00000002 0.00000002 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 R58 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 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 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 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 2.77851 2.76900 2.76975 2.77644 2.79878 2.75981 2.83111 2.82832 2.82074 2.98762 2.98449 2.96046 2.08502 2.98467 2.95893 2.08556 2.95288 2.90747 2.08145 2.95280 2.90781 2.08162 2.08388 2.08691 2.08431 2.09204 2.09357 2.08600 2.57954 2.06658 2.06658 2.91697 2.11384 2.09272 2.89285 2.09124 2.09227 2.09676 2.10618 2.88726 2.10059 2.09984 2.09978 2.10052 2.89338 2.10728 2.09595 2.90593 2.08969 2.09092 2.91169 2.11095 2.08927 2.08780 2.08747 2.09653 2.10145 2.08251 1.95845 1.96001 1.99301 1.80756 1.97776 1.98218 1.79496 1.82228 1.95725 2.02013 1.92834 1.93432 1.79367 1.81733 1.95685 2.02228 1.93253 1.93390 1.76209 1.84975 1.99654 1.74335 2.04667 2.02842 1.76150 1.85101 1.99695 1.74360 2.04625 2.02763 1.63645 1.96449 1.98831 1.96454 1.98939 1.90973 1.87080 1.92770 1.89997 1.96748 1.92254 1.87485 1.87431 1.89609 1.92379 1.91846 1.97268 1.87755 1.87291 2.17986 2.22603 1.87325 2.17966 2.22608 1.96188 1.96755 1.87041 1.89751 1.90032 1.86241 1.96335 1.93317 1.90364 1.89379 1.90663 1.86029 1.87502 1.92954 1.91752 1.92397 1.93157 1.88662 1.86177 1.93539 1.93474 1.92021 1.92232 1.88969 1.86066 1.93459 1.93458 1.92305 1.92077 1.89048 1.86996 1.91625 1.92927 1.93235 1.92685 1.88950 1.96813 1.90492 1.90115 1.90475 1.90642 1.87627 1.84266 1.95467 1.88805 1.95718 1.91103 1.90809 1.92414 1.92236 1.95382 1.89128 1.87822 1.89231 1.96236 1.94637 1.84973 1.89769 1.90013 1.90614 -3.11347 -1.01340 1.06741 3.09100 -1.10147 0.99810 3.09367 1.00065 -1.09926 -3.11889 1.06480 -1.01860 2.94331 -1.20514 0.89885 1.21323 -0.92351 -2.99598 0.62041 2.76994 -1.45877 -1.53508 0.61446 2.66893 -0.62426 1.44995 -2.78007 1.52833 -2.68065 -0.62749 -1.34124 0.81088 2.85481 2.88558 -1.24549 0.79844 -0.00315 2.11256 -2.07896 -2.11911 -0.00339 2.08827 2.06866 -2.09882 -0.00715 -0.63016 1.18031 -2.84469 1.34486 -3.12786 -0.86967 -2.72207 -0.91160 1.34658 -0.37795 -2.50273 1.68664 -2.33713 1.82128 -0.27254 1.73280 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0.00088 0.00086 -0.00036 -0.00034 -0.00038 -0.00019 -0.00022 -0.00022 -0.00027 -0.00032 -0.00033 -0.00042 -0.00048 -0.00048 0.00037 0.00044 0.00047 0.00064 0.00071 0.00074 0.00083 0.00086 0.00089 0.00055 0.00058 0.00061 0.00010 0.00017 0.00010 0.00008 0.00014 0.00007 0.00008 0.00014 0.00008 -0.00007 -0.00010 0.00000 -0.00002 -0.00005 0.00005 -0.00006 -0.00009 0.00001 0.00009 0.00008 0.00010 0.00005 0.00004 0.00006 0.00010 0.00008 0.00011 -0.00012 -0.00009 -0.00013 -0.00019 -0.00016 -0.00020 -0.00010 -0.00008 -0.00012 -0.00033 -0.00044 -0.00034 -0.00027 -0.00038 -0.00028 -0.00032 -0.00043 -0.00033 -0.00001 0.00002 0.00000 0.00000 0.00003 0.00001 -0.00005 -0.00002 -0.00005 -0.00001 -0.00002 -0.00004 -0.00005 -0.00007 -0.00008 0.00006 0.00006 0.00007 0.00005 0.00004 0.00005 0.00007 0.00006 0.00007 -0.00004 0.00005 -0.00005 0.00004 -0.00002 0.00007 0.00006 -0.00002 0.00006 -0.00002 0.00012 0.00004 -0.00006 0.00001 -0.00007 -0.00017 0.00007 -0.00002 -0.00012 -0.00107 -0.00103 -0.00108 -0.00099 -0.00095 -0.00100 -0.00102 -0.00098 -0.00103 -0.00054 -0.00054 -0.00052 -0.00050 -0.00050 -0.00048 -0.00053 -0.00053 -0.00051 0.00006 -0.00009 0.00004 0.00002 -0.00013 0.00000 0.00002 -0.00013 0.00000 0.00018 0.00023 0.00021 0.00022 0.00027 0.00025 0.00016 0.00021 0.00019 -0.00027 -0.00025 -0.00028 -0.00021 -0.00018 -0.00022 -0.00021 -0.00018 -0.00022 2.77851 2.76908 2.76978 2.77645 2.79877 2.75982 2.83103 2.82827 2.82061 2.98755 2.98454 2.96048 2.08503 2.98469 2.95900 2.08557 2.95284 2.90748 2.08143 2.95282 2.90779 2.08161 2.08389 2.08691 2.08431 2.09207 2.09358 2.08602 2.57955 2.06658 2.06659 2.91695 2.11386 2.09271 2.89284 2.09123 2.09227 2.09679 2.10618 2.88726 2.10057 2.09984 2.09976 2.10051 2.89338 2.10726 2.09595 2.90595 2.08969 2.09094 2.91166 2.11093 2.08928 2.08780 2.08750 2.09654 2.10143 2.08252 1.95854 1.96006 1.99296 1.80770 1.97791 1.98216 1.79497 1.82232 1.95724 2.02013 1.92832 1.93430 1.79368 1.81737 1.95686 2.02231 1.93252 1.93383 1.76207 1.84976 1.99654 1.74332 2.04663 2.02850 1.76152 1.85099 1.99695 1.74358 2.04622 2.02768 1.63647 1.96448 1.98831 1.96456 1.98937 1.90971 1.87081 1.92774 1.89995 1.96741 1.92259 1.87484 1.87433 1.89617 1.92383 1.91848 1.97257 1.87752 1.87293 2.17994 2.22593 1.87323 2.17975 2.22600 1.96195 1.96764 1.87035 1.89744 1.90027 1.86242 1.96339 1.93311 1.90357 1.89373 1.90679 1.86027 1.87498 1.92955 1.91752 1.92392 1.93159 1.88667 1.86177 1.93538 1.93473 1.92019 1.92236 1.88970 1.86068 1.93455 1.93456 1.92309 1.92075 1.89048 1.86997 1.91620 1.92933 1.93238 1.92681 1.88951 1.96821 1.90484 1.90116 1.90487 1.90635 1.87620 1.84276 1.95457 1.88804 1.95719 1.91100 1.90812 1.92418 1.92237 1.95382 1.89128 1.87821 1.89228 1.96236 1.94636 1.84974 1.89771 1.90010 1.90613 -3.11349 -1.01350 1.06739 3.09017 -1.10233 0.99723 3.09387 1.00080 -1.09908 -3.11801 1.06568 -1.01774 2.94295 -1.20548 0.89846 1.21304 -0.92373 -2.99620 0.62014 2.76962 -1.45910 -1.53550 0.61398 2.66844 -0.62389 1.45039 -2.77959 1.52896 -2.67994 -0.62674 -1.34040 0.81174 2.85569 2.88613 -1.24491 0.79904 -0.00305 2.11273 -2.07885 -2.11903 -0.00326 2.08835 2.06874 -2.09868 -0.00707 -0.63023 1.18021 -2.84469 1.34484 -3.12791 -0.86962 -2.72213 -0.91170 1.34659 -0.37786 -2.50265 1.68674 -2.33708 1.82131 -0.27248 1.73290 -0.39189 -2.48569 0.63534 -1.17552 2.84914 -1.33398 3.13835 0.87982 2.72808 0.91722 -1.34130 0.38427 -1.67559 2.50982 2.33987 0.28001 -1.81776 -1.72284 2.50048 0.40272 1.00304 3.03352 -1.06248 -0.89183 1.13864 -2.95736 -3.09915 -1.06868 1.11851 -1.23209 1.81530 0.59205 -2.64374 2.81157 -0.42422 -1.00523 -3.03564 1.05942 0.89088 -1.13953 2.95553 3.09710 1.06669 -1.12143 1.23453 -1.81485 -0.58942 2.64438 -2.80814 0.42566 -0.00162 3.04458 -3.04577 0.00043 -1.05337 1.06931 3.11135 3.03889 -1.12162 0.92042 1.01622 3.13890 -1.10224 3.11965 1.01609 -1.07015 0.97471 -1.12885 3.06809 -1.04691 3.13272 1.04647 3.10267 -1.08007 1.00352 1.00221 3.10266 -1.09694 -1.07962 1.02083 3.10442 -3.08283 1.08026 -0.96344 -0.99367 -3.11377 1.12572 1.09848 -1.02162 -3.06532 -1.05387 3.09626 0.97505 1.06621 -1.06685 3.09513 3.11288 0.97981 -1.14139 -3.09721 -1.01093 1.09580 -1.02913 1.05714 -3.11931 1.09373 -3.10318 -0.99644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.009078 0.002117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.523191e-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 R58 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 23 16 17 18 19 21 23 10 11 14 6 7 10 24 8 11 25 9 12 26 9 13 27 28 29 30 31 32 33 13 34 35 15 36 37 16 38 39 40 41 18 42 43 44 45 20 46 47 21 48 49 22 50 51 52 53 54 55 56 1.4703 1.4653 1.4657 1.4692 1.481 1.4604 1.4982 1.4967 1.4927 1.581 1.5793 1.5666 1.1033 1.5794 1.5658 1.1036 1.5626 1.5386 1.1015 1.5626 1.5387 1.1015 1.1027 1.1043 1.103 1.1071 1.1079 1.1039 1.365 1.0936 1.0936 1.5436 1.1186 1.1074 1.5308 1.1066 1.1072 1.1096 1.1145 1.5279 1.1116 1.1112 1.1112 1.1115 1.5311 1.1151 1.1091 1.5378 1.1058 1.1065 1.5408 1.1171 1.1056 1.1048 1.1046 1.1094 1.112 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 16 18 21 10 10 11 6 6 6 7 7 10 5 5 5 8 8 11 5 5 5 9 9 12 6 6 6 9 9 13 7 7 7 8 8 28 4 4 4 5 5 30 4 4 4 6 6 32 7 7 13 8 8 12 4 4 4 15 15 36 14 14 14 16 16 38 1 1 1 15 15 40 1 1 1 18 18 42 2 2 2 17 17 44 2 2 2 20 20 46 19 19 19 21 21 48 3 3 3 20 20 22 21 21 21 51 51 52 3 3 3 54 54 55 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 17 19 23 11 14 14 7 10 24 10 24 24 8 11 25 11 25 25 9 12 26 12 26 26 9 13 27 13 27 27 8 28 29 28 29 29 5 30 31 30 31 31 6 32 33 32 33 33 13 34 34 12 35 35 15 36 37 36 37 37 16 38 39 38 39 39 15 40 41 40 41 41 18 42 43 42 43 43 17 44 45 44 45 45 20 46 47 46 47 47 21 48 49 48 49 49 20 22 50 22 50 50 51 52 53 52 53 53 54 55 56 55 56 56 112.2107 112.3003 114.1911 103.5655 113.3175 113.5705 102.8435 104.4092 112.1419 115.7447 110.486 110.8282 102.7695 104.1254 112.1194 115.8679 110.7259 110.8044 100.9602 105.9831 114.3933 99.8864 117.2655 116.22 100.9264 106.055 114.4168 99.9011 117.2414 116.1749 93.7616 112.5569 113.9218 112.5597 113.9836 109.4193 107.1887 110.4493 108.8604 112.7283 110.1532 107.421 107.3901 108.6382 110.2249 109.9196 113.0265 107.5758 107.3099 124.8969 127.542 107.329 124.8856 127.5451 112.4072 112.7326 107.1666 108.7192 108.8802 106.7081 112.4915 110.7622 109.0708 108.5063 109.2419 106.5868 107.4304 110.5547 109.8659 110.2355 110.6707 108.0952 106.6718 110.8899 110.8524 110.0198 110.141 108.2711 106.6079 110.8437 110.8432 110.1824 110.052 108.3164 107.1409 109.7929 110.5393 110.7156 110.4005 108.2601 112.7655 109.1438 108.9276 109.134 109.2301 107.5024 105.5769 111.9944 108.1775 112.138 109.4937 109.3257 110.2451 110.143 111.9459 108.3623 107.6141 108.4212 112.4347 111.5185 105.9815 108.7297 108.8696 109.2138 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 17 17 17 16 16 16 19 19 19 18 18 18 23 23 23 21 21 21 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 7 7 7 10 10 10 24 24 24 6 6 6 10 10 10 24 24 24 6 6 6 7 7 7 24 24 24 5 5 5 11 11 11 25 25 25 5 5 5 8 8 8 25 25 25 5 5 5 12 12 12 26 26 26 5 5 9 9 26 26 6 6 6 13 13 13 27 27 27 6 6 9 9 27 27 7 7 34 34 4 4 4 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 1 1 1 42 42 42 43 43 43 2 2 2 46 46 46 47 47 47 19 19 19 48 48 48 49 49 49 3 3 3 20 20 20 50 50 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 16 16 16 17 17 17 18 18 18 19 19 19 21 21 21 23 23 23 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 15 40 41 18 42 43 17 44 45 20 46 47 20 22 50 54 55 56 5 30 31 5 30 31 6 32 33 6 32 33 15 36 37 15 36 37 8 11 25 8 11 25 8 11 25 9 12 26 9 12 26 9 12 26 4 30 31 4 30 31 4 30 31 9 13 27 9 13 27 9 13 27 4 32 33 4 32 33 4 32 33 8 28 29 8 28 29 8 28 29 13 34 13 34 13 34 7 28 29 7 28 29 7 28 29 12 35 12 35 12 35 8 35 8 35 16 38 39 16 38 39 16 38 39 1 40 41 1 40 41 1 40 41 2 44 45 2 44 45 2 44 45 21 48 49 21 48 49 21 48 49 3 22 50 3 22 50 3 22 50 51 52 53 51 52 53 51 52 -178.3887 -58.0637 61.1579 177.1014 -63.1095 57.1868 177.254 57.3333 -62.9832 -178.6995 61.0084 -58.3615 168.6395 -69.0496 51.5001 69.513 -52.9133 -171.6571 35.5469 158.7061 -83.5816 -87.9533 35.2059 152.9181 -35.7673 83.0759 -159.2862 87.5666 -153.5902 -35.9523 -76.8471 46.4602 163.5683 165.3316 -71.361 45.747 -0.1804 121.0408 -119.1154 -121.4158 -0.1945 119.6492 118.5253 -120.2534 -0.4097 -36.1055 67.6269 -162.9886 77.0546 -179.213 -49.8285 -155.9634 -52.2311 77.1535 -21.6548 -143.3956 96.6376 -133.9078 104.3514 -15.6154 99.2821 -22.4587 -142.4255 36.4087 -67.3473 163.2514 -76.4209 179.8232 50.4219 156.3132 52.5573 -76.844 22.0361 -95.9791 143.8216 134.0805 16.0653 -104.134 -98.6928 143.292 23.0927 57.4708 173.8067 -60.8754 -51.0984 65.2376 -169.4446 -177.5653 -61.2293 64.0885 -70.5929 104.0104 33.9243 -151.4723 161.095 -24.3017 -57.5992 -173.9328 60.696 51.0408 -65.2928 169.336 177.4471 61.1135 -64.2576 70.7359 -103.9863 -33.7685 151.5092 -160.8931 24.3847 -0.0963 174.4429 -174.5134 0.0257 -60.3607 61.2648 178.2708 174.1148 -64.2597 52.7464 58.2214 179.8469 -63.1471 178.804 58.277 -61.2532 55.9034 -64.6236 175.8462 -59.9253 179.5477 60.0175 177.8006 -61.8524 57.5273 57.4509 177.7979 -62.8224 -61.8268 58.5201 177.8998 -176.6369 61.8995 -55.2032 -56.9346 -178.3983 64.4991 62.9367 -58.5269 -175.6296 -60.3922 177.3891 55.8542 61.0769 -61.1417 177.3234 178.3458 56.1271 -65.4077 -177.4413 -57.9082 62.8008 -58.9528 60.5803 -178.7107 62.6784 -177.7885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 290.2081999999998 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0.75595 -0.32508 -0.48807 -0.24405 0.03409 -0.47234 -0.15920 -0.28618 -0.29439 0.34130 -0.44738 -0.25707 -0.02509 -0.20185 -0.02153 0.20238 0.03107 -0.05683 0.10888 0.10051 0.00149 0.04163 -0.23907 1.31338 0.09041 -0.09481 -0.03211 0.34008 0.96079 -0.78822 -0.66411 0.71238 -0.11124 -0.37670 0.57596 0.52906 0.35251 -0.44445 0.26461 -0.15218 -0.14129 0.14614 0.04005 0.01006 0.01227 0.10044 -0.07747 -0.15623 0.03087 0.05537 -0.12593 -0.27990 -0.14936 -0.00416 -0.00025 0.00419 0.35505 0.04115 0.06811 -0.00161 -0.04614 0.02730 0.03850 -0.06113 0.03451 0.01461 0.03260 -0.04100 0.02587 -0.01281 0.01590 -0.00338 -0.00022 -0.02220 0.01625 -0.00025 0.00011 0.00010 -0.00001 0.04770 0.01498 -0.01195 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 1 0.0571 1.0963 1.1009 1.5547 -114.8445 -136.8154 -140.0676 -4.6415 -6.1725 -1.4933 15.7313 -6.2395 -9.4918 -4.6415 -6.1725 -1.4933 -221.7992 -10.2708 -10.2103 26.8593 76.0373 78.3441 5.3625 -4.9924 -2.1529 -1.9551 -26084.8414 -802.5404 -725.4643 -54.0524 -430.0532 210.6123 37.1602 88.2074 52.7276 -4912.7640 -4836.0311 -251.0121 -121.2156 33.3547 58.0181 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:22,23,15,12,13,20,14,16,19,17,18,9,10,11,21,7,8,5,6,4,3,1,2/E:(4,5)(13,14)(16,17)(18,19)/CRV:4.3,5.3/rA:56OOONCCCCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4s5;s4s6;s7;s8s12;s4;s14;s1s15;s1;s2s17;s2;s19;s3s20;s21;s3;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8159235 0.0456416 0.0448945 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= 265 265 266 266 266 MxSgAt= 56 MxSgA2= 56. 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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 56 56 56 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= 20910 NPrTT= 103867 LenC2= 13985 LenP2D= 42894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.35D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 56 MxSgA2= 56. 1 Closed 1 0 1 -1022.34022200907 -1022.46408724400 -0.123865234928 -1022.74338354311 -0.279296299117 -1022.75051754916 -0.007134006048 -1022.75762603785 -0.007108488684 -1022.75781418897 -0.000188151121 -1022.75782520545 -0.000011016488 -1022.75815319010 -0.000327984641 -1022.75815452498 -0.000001334883 -1022.75815409730 0.000000427684 -1022.75815553611 -0.000001438819 -1022.75815554320 -0.000000007088 -1022.75815554346 -0.000000000262 -1022.75815554355 -0.000000000083 -1022.75815554358 -0.000000000032 -1022.75815554 15 1.018358222020e+03 -6.079618307889e+03 2.190839607926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285062 IEndB= 285062 NGot= 939524096 MDV= 939343587 LenX= 939343587 LenY= 939255530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.24777041e-02 4.31324764e-01 4.33132454e-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 55 56 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001336812 -0.000121185 0.008112119 -0.001287358 0.002098053 -0.007372904 0.008249430 -0.011022493 -0.000136889 -0.002968397 0.013734913 0.012861925 0.001717529 0.000432606 0.003787326 0.002757552 0.001938306 0.002635179 0.006003540 0.004063022 -0.005212091 0.002172601 -0.008544079 0.001536765 -0.003053711 0.003647361 0.004966898 -0.008392029 -0.003523468 -0.011008514 -0.007646978 -0.005998808 -0.012462743 -0.009084642 -0.011937704 -0.003519016 -0.003399446 0.006769218 -0.013318453 -0.002052788 -0.000887569 -0.003521724 0.005510324 0.005058219 -0.000272789 -0.001426525 -0.006512449 0.012226570 0.002093186 -0.002428821 0.013660250 -0.002027505 0.003699679 -0.013587381 0.001759066 -0.000355860 -0.012969338 -0.003240798 0.005803849 0.001659255 0.005253422 -0.003264467 -0.012563522 -0.004702909 0.003759781 -0.001717441 0.002356160 -0.011789673 -0.003450733 0.000435876 -0.000150351 -0.000476181 0.000196812 -0.000341968 -0.000125136 -0.002095052 -0.005939642 0.001910449 0.001182227 0.005144843 -0.003920499 0.005545658 -0.001840441 -0.000317472 -0.006715808 0.001100658 -0.001718062 -0.000703273 0.003083040 -0.001559138 0.003898877 -0.001365835 0.002864616 0.004910631 0.001146809 0.001539960 -0.003815551 -0.000745129 0.001938399 0.010374758 -0.005530656 0.012891662 0.014469320 0.007948054 0.005786143 0.003497272 0.000269376 0.003771385 0.000398311 -0.003939585 0.000549594 -0.000903981 0.000789403 -0.002170984 -0.000489176 0.000813883 -0.002902074 0.004764375 0.000652328 -0.003247677 0.003396268 0.005902653 -0.004044279 -0.004761019 -0.000201330 -0.001533181 -0.001098807 -0.004162394 -0.006103166 0.002029675 -0.006020783 0.003689172 0.004761512 0.000139604 0.001592483 -0.004339011 0.003264204 0.006110312 -0.004162343 -0.001732864 0.002648772 -0.002308088 0.000975794 0.003844724 0.000956199 0.000642638 0.004433988 0.002554269 0.003660928 -0.000192246 0.002959564 0.006034776 -0.001675736 0.001890576 -0.004410268 -0.002388370 -0.006454164 0.002867130 0.002772616 -0.011123383 0.002690612 0.000243815 -0.002122329 0.006058814 0.009968305 -0.007056730 -0.001422732 0.005485058 0.014469320 0.005428118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1022.77670381019 -1022.77672182609 -0.000018015900 -1022.77672170113 0.000000124957 -1022.77672191574 -0.000000214603 -1022.77672192273 -0.000000006991 -1022.77672192710 -0.000000004371 -1022.77672192726 -0.000000000162 -1022.77672192725 0.000000000012 -1022.77672193 8 1.017549212144e+03 -6.037373099449e+03 2.170093765349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285062 IEndB= 285062 NGot= 939524096 MDV= 939343587 LenX= 939343587 LenY= 939255530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753773 -18.748334 -18.746771 -13.980575 -9.947762 -9.931494 -9.927828 -9.927126 -9.927005 -9.923609 -9.915237 -9.910212 -9.909117 -9.903872 -9.903769 -9.896607 -9.896551 -9.894155 -9.893663 -9.889947 -9.885565 -9.884687 -9.884541 -0.922507 -0.920441 -0.912009 -0.840488 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1.110683 1.124808 1.146466 1.153139 1.158630 1.175286 1.178933 1.185026 1.194687 1.199491 1.207731 1.220495 1.226261 1.228586 1.233207 1.240489 1.251169 1.272906 1.275263 1.300319 1.314100 1.339539 1.388559 1.424146 1.439054 1.473415 1.539166 1.575852 1.704743 1.753393 1.803437 22.427818 22.469111 22.500452 22.521851 22.537159 22.551602 22.580157 22.582704 22.587887 22.609016 22.629945 22.638109 22.654885 22.661447 22.671655 22.680038 22.691322 22.697733 22.720681 31.550724 41.532452 41.549063 41.558228 29.118491 29.118122 29.118139 22.049405 15.961093 15.958893 15.958467 15.958315 15.959179 15.959267 15.958677 15.957384 15.957221 15.958473 15.958466 15.959049 15.957422 15.954795 15.957362 15.956869 15.955915 15.956598 15.956230 2.437418 2.460159 2.521458 1.595791 1.375460 1.492035 1.449487 1.571186 1.433546 1.579858 1.560030 1.504672 1.515572 1.561078 1.599643 1.614811 1.503993 1.437080 1.391243 1.391320 1.351069 1.371480 1.263640 0.990446 1.057905 1.164436 1.422733 1.036421 1.096168 1.267412 1.094355 1.304920 1.172339 1.261527 1.200762 1.148725 1.259079 1.264603 1.264865 1.097087 1.244701 1.193004 1.222846 1.263169 1.265319 1.358050 1.363677 1.304352 1.304001 1.301203 1.299055 1.263132 1.308509 1.492508 1.209768 1.337892 1.336346 1.347615 2.036753 2.031546 2.070671 1.274528 2.161076 2.085275 2.232116 1.777851 1.377382 1.846168 1.735573 1.317636 1.177355 1.154290 1.317054 1.345388 1.226404 1.243296 1.316979 1.276112 1.213475 1.109090 1.406878 1.150170 1.090456 1.317408 1.178995 1.254166 1.348693 1.324424 1.460223 1.574249 1.361499 1.190411 1.577774 1.253568 1.274121 1.327312 1.330329 1.342314 1.357589 1.256831 1.412076 1.314324 1.370569 1.330759 1.357139 1.445968 1.504894 1.446586 1.295377 1.337939 1.284566 1.445614 1.421414 1.352469 1.502265 1.512855 1.364002 1.561909 1.578913 1.691928 1.402755 1.443688 1.378233 1.506023 1.262948 1.311807 1.356260 1.298387 1.143674 1.553876 1.518553 1.415233 1.599079 1.516368 1.587176 2.190615 1.600215 1.843880 1.727399 1.605588 1.433711 1.743346 1.851398 1.580075 1.697763 2.425656 1.869278 1.675914 1.859348 1.742027 2.178366 1.745581 1.962487 2.152396 2.009463 2.179154 2.134771 2.481224 2.094318 2.355617 2.219324 2.072534 2.278294 2.089076 2.174716 2.004238 2.429025 2.177105 2.298880 1.556088 2.119568 1.921493 1.834067 1.922328 1.755913 1.790612 1.436616 1.996524 2.050759 2.685487 2.250525 2.157976 1.858817 2.327012 2.562846 2.459360 2.814693 2.589573 2.689091 2.958837 2.760063 2.798127 2.790501 2.794125 2.908913 2.809006 2.947326 2.908402 2.785370 2.842925 2.983858 3.009751 2.928597 2.944617 2.841133 2.887827 2.777437 2.951963 2.946816 2.657108 2.810921 2.698308 3.010229 2.812368 2.760262 2.873456 2.968078 2.770037 2.640727 2.720976 2.621047 2.721614 2.689562 2.799815 2.752611 2.800312 2.696516 2.748642 2.746075 2.700400 2.677170 2.757782 2.788619 2.803183 2.729849 2.914089 2.745496 2.975719 2.823661 2.812490 2.941867 2.939580 2.998936 2.941965 2.934542 3.262858 3.788615 5.173988 5.166410 5.065935 57.405940 57.405311 57.402035 57.398988 57.401583 57.409718 57.404117 57.416734 57.405203 57.392899 57.402348 57.382198 57.389941 57.409401 57.382187 57.380514 57.381985 57.368107 57.392234 80.072485 105.847390 105.847088 105.845396 1.017549212144D+03 PT6552.400S 2018-01-28T09:33:13.000+01:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S 1.13236 0.85939 0.94223 0.90910 1.00389 1.30855 1.11497 0.20299 0.43852 0.37135 1.13236 0.85938 0.94292 0.90813 0.96347 1.30470 1.15868 0.16911 0.44763 0.39500 1.13235 0.85942 0.94126 0.90486 1.13045 1.07783 1.22355 0.30870 0.32374 0.38005 1.15954 0.83072 0.84163 0.76753 1.02992 0.88487 1.05640 0.23611 0.05256 0.22704 1.17438 0.81402 0.72544 0.57498 0.85608 0.83831 0.91125 0.03350 0.01304 0.21605 1.17438 0.81403 0.72585 0.57183 0.86428 0.87530 0.86568 0.06059 0.13948 0.07883 1.17437 0.81407 0.72730 0.61876 0.86171 0.91039 0.83956 0.06149 0.23051 0.03715 1.17437 0.81407 0.72748 0.61556 0.85863 0.87628 0.87663 0.04250 0.12857 0.15626 1.17436 0.81412 0.72824 0.64386 0.92656 0.84181 0.87398 0.29648 0.11666 0.11910 1.17434 0.81410 0.73153 0.65758 0.87560 0.83296 0.92295 0.11472 0.12529 0.23830 1.17435 0.81410 0.73285 0.64488 0.81198 0.90359 0.91259 0.10307 0.19141 0.19633 1.17444 0.81405 0.75519 0.50104 0.85585 0.88699 0.85065 0.09596 0.10139 0.20723 1.17444 0.81405 0.75508 0.50179 0.88346 0.88616 0.82391 0.15897 0.10335 0.14295 1.17437 0.81417 0.73262 0.62585 0.87346 0.87804 0.86671 0.10210 0.14863 0.14028 1.17428 0.81415 0.72523 0.63186 0.87301 0.91458 0.88126 0.10486 0.18297 0.13793 1.17442 0.81416 0.75011 0.59200 0.75636 0.93231 0.90048 0.02038 0.19720 0.10709 1.17440 0.81412 0.75138 0.59598 0.80932 0.94783 0.83999 0.04952 0.19049 0.09555 1.17440 0.81412 0.75163 0.59696 0.78519 0.92747 0.88405 0.03466 0.16929 0.13143 1.17441 0.81415 0.74890 0.59680 0.74485 0.96292 0.88471 0.00756 0.21034 0.12032 1.17427 0.81412 0.72775 0.62393 0.86299 0.92580 0.88372 0.07478 0.20448 0.13428 1.17447 0.81410 0.74758 0.51873 0.88683 0.75247 0.90316 0.03649 0.01338 0.10691 1.17421 0.81429 0.72775 0.67751 0.90743 0.92676 0.89784 0.19468 0.24132 0.17731 1.17432 0.81430 0.75196 0.64857 0.81247 0.97097 0.87194 0.10425 0.22066 0.14036 0.52021 0.22004 0.52033 0.21677 0.52267 0.22339 0.52273 0.22379 0.51710 0.22891 0.52175 0.24685 0.51685 0.26479 0.51615 0.25247 0.51584 0.25625 0.51721 0.26664 0.52406 0.22546 0.52411 0.22537 0.51819 0.28491 0.51469 0.28235 0.51354 0.27758 0.51001 0.26966 0.51675 0.26464 0.51966 0.29628 0.51340 0.27530 0.52031 0.28423 0.52025 0.28267 0.51361 0.27669 0.52022 0.29807 0.51629 0.26607 0.50799 0.26594 0.50922 0.28469 0.51778 0.30432 0.51255 0.26551 0.50978 0.25552 0.51639 0.26888 0.52057 0.27140 0.51963 0.28221 0.51617 0.25275 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 55 56 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283347 -0.281380 -0.282199 -0.086321 -0.157066 -0.170255 -0.275292 -0.270349 -0.535160 -0.487363 -0.485151 -0.242787 -0.244170 -0.356219 -0.440132 -0.244505 -0.268602 -0.269198 -0.264952 -0.426138 0.045876 -0.739105 -0.509794 0.259755 0.262895 0.253943 0.253477 0.253990 0.231400 0.218360 0.231381 0.227910 0.216156 0.250473 0.250522 0.196906 0.202951 0.208882 0.220336 0.218612 0.184058 0.211300 0.195464 0.197081 0.209700 0.181716 0.217649 0.226066 0.206086 0.177898 0.221939 0.234701 0.214738 0.208033 0.198155 0.231075 0.00000 -9.93149 -9.92783 -9.92713 -9.92701 -9.92361 -9.91524 -9.91021 -9.90912 -9.90387 -9.90377 -9.89661 -9.89655 -9.89415 -9.89366 -9.88995 -9.88557 -9.88469 -9.88454 -0.92251 -0.92044 -0.91201 -0.84049 -0.79383 -0.71759 -0.70680 -0.67832 -0.66510 -0.66035 -0.63580 -0.62432 -0.61305 -0.61284 -0.59083 -0.55065 -0.53555 -0.52851 -0.50917 -0.50304 -0.49535 -0.49151 -0.45638 -0.45426 -0.44293 -0.44221 -0.43765 -0.42747 -0.41966 -0.41023 -0.40771 -0.39818 -0.39263 -0.38635 -0.38308 -0.37389 -0.37265 -0.36501 -0.35587 -0.34721 -0.34410 -0.33687 -0.33398 -0.32904 -0.32373 -0.31818 -0.30926 -0.30357 -0.30084 -0.29990 -0.29903 -0.29425 -0.28928 -0.28595 -0.28520 -0.27460 -0.27229 -0.26423 -0.25786 -0.25298 -0.25048 -0.20727 -0.20011 -0.19348 -0.18671 -0.15483 -0.02257 0.04128 0.05808 0.07315 0.08554 0.08914 0.09476 0.09803 0.10084 0.10299 0.10361 0.10685 0.11169 0.11730 0.11963 0.12375 0.12570 0.12674 0.13122 0.13206 0.13523 0.13570 0.14382 0.14999 0.15161 0.15376 0.15847 0.15891 0.16126 0.16813 0.16897 0.17119 0.17499 0.17741 0.17941 0.18124 0.18680 0.19117 0.19230 0.19342 0.20088 0.20270 0.21026 0.21112 0.22007 0.22323 0.23036 0.23138 0.23726 0.23739 0.23943 0.24424 0.25139 0.25322 0.25595 0.26181 0.26425 0.27022 0.27350 0.27876 0.28463 0.28982 0.29361 0.29878 0.30146 0.30648 0.31791 0.32081 0.32231 0.32669 0.33335 0.33877 0.34083 0.34491 0.34925 0.35301 0.35460 0.36066 0.36764 0.37314 0.37833 0.38114 0.38232 0.38926 0.40020 0.40473 0.40797 0.41950 0.43030 0.43632 0.44209 0.44436 0.45174 0.45424 0.46168 0.46686 0.47971 0.48443 0.48754 0.49283 0.49967 0.50414 0.51611 0.53076 0.53762 0.54940 0.55391 0.55898 0.56498 0.59220 0.59985 0.62329 0.64712 0.66569 0.67655 0.69507 0.70913 0.73435 0.75675 0.78454 0.82798 0.84382 0.84464 0.86732 0.87050 0.87680 0.88314 0.88775 0.89481 0.90833 0.91665 0.92977 0.94170 0.94837 0.95246 0.95678 0.97244 0.98092 0.99120 1.00659 1.01483 1.01766 1.02552 1.03386 1.04145 1.04760 1.05008 1.05452 1.06363 1.07048 1.08189 1.09625 1.10194 1.11068 1.12481 1.14647 1.15314 1.15863 1.17529 1.17893 1.18503 1.19469 1.19949 1.20773 1.22050 1.22626 1.22859 1.23321 1.24049 1.25117 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0.27223 0.51399 0.28051 0.51224 0.29309 0.51393 0.25372 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 55 56 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.288018 -0.285137 -0.293028 -0.071038 -0.158528 -0.165705 -0.266486 -0.261326 -0.533869 -0.490409 -0.496177 -0.228810 -0.229936 -0.338165 -0.431506 -0.231541 -0.261835 -0.261412 -0.252318 -0.417211 0.054860 -0.715616 -0.507255 0.255798 0.259056 0.244523 0.243432 0.252214 0.221101 0.220853 0.229706 0.224396 0.220999 0.237214 0.237054 0.199294 0.198265 0.210652 0.211972 0.224573 0.171426 0.195757 0.197051 0.196888 0.195560 0.169361 0.225379 0.223283 0.203044 0.168391 0.215696 0.229092 0.215907 0.205495 0.194678 0.232357 0.00000 -1.63169094e-01 3.03152170e-01 3.71166782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4147 0.7705 0.9434 1.2868 -104.9684 -138.3071 -141.0890 1.3855 -4.8633 -2.5129 23.1531 -10.1856 -12.9675 1.3855 -4.8633 -2.5129 -333.7821 -13.1524 -14.2357 18.7396 31.8516 69.4619 11.5183 -10.5664 2.3308 1.1965 -25019.0366 -1225.0814 -802.0794 666.2866 -287.8554 359.6450 -53.5627 66.4282 -26.8457 -4997.4177 -4869.2241 -335.4388 -200.9354 10.2822 111.5133 0 -1022.7767219 4.886E-9 8.867E-6 17.2137853,-7.5727742,-9.641011,1.0301147,-3.615767,-1.8682457 C01 [X(C19H33N1O3)] -0.1631691 0.3031522 0.3711668 @ 0.000016078 0.000021238 0.000002281 -0.000005879 0.000019399 0.000011820 -0.000009513 0.000016713 -0.000012228 0.000015325 -0.000011967 0.000023013 0.000002248 0.000015792 -0.000008445 0.000001431 -0.000024558 0.000008071 -0.000005053 -0.000009469 -0.000004816 -0.000000938 0.000010977 0.000008896 0.000008003 -0.000005956 0.000018243 -0.000007869 0.000015097 -0.000008596 -0.000023712 -0.000002959 -0.000002046 -0.000003076 0.000006903 0.000007000 0.000001469 -0.000013425 -0.000012333 0.000003483 -0.000028020 -0.000029674 -0.000005251 0.000016999 -0.000007996 0.000012480 -0.000009294 -0.000004288 -0.000016287 0.000001253 -0.000019249 0.000011468 -0.000010088 0.000005073 0.000000063 -0.000004757 0.000000329 -0.000016383 -0.000011297 0.000016513 0.000001048 -0.000003400 0.000004434 0.000021603 -0.000002536 0.000011496 -0.000000703 0.000015295 0.000012306 -0.000000899 0.000002115 0.000001271 -0.000000427 0.000003431 -0.000004758 -0.000002870 0.000002084 -0.000001285 -0.000001839 -0.000008353 -0.000003953 0.000000006 -0.000009553 -0.000003669 -0.000003335 -0.000003052 -0.000002785 0.000000018 0.000000541 0.000008908 -0.000012147 -0.000000355 0.000001432 0.000000488 0.000004520 -0.000004557 0.000009585 0.000005352 -0.000003803 0.000005496 0.000001535 0.000004806 0.000005068 -0.000003286 0.000001277 -0.000002413 0.000005790 0.000005650 -0.000006013 -0.000003413 -0.000007285 0.000002193 0.000001279 -0.000004526 0.000015463 0.000005432 0.000002900 0.000006919 -0.000011677 -0.000004009 -0.000004532 0.000004146 0.000005344 0.000002717 -0.000004538 0.000005333 -0.000002220 -0.000001529 -0.000003261 0.000001493 0.000003520 0.000000905 -0.000003730 -0.000002429 -0.000008313 0.000004849 0.000005166 -0.000010775 -0.000003919 0.000002600 0.000001513 0.000012442 0.000003668 0.000001362 -0.000001312 0.000001954 -0.000009268 0.000000598 0.000000383 -0.000002264 -0.000004872 0.000000429 -0.000003143 -0.000002392 -0.000003839 0.000001168 -0.000010311 -0.000003427 0.000002543 -0.000002472 -0.000000050 0.000002321 0.000001972 0.000000821 0.000003273 -0.000003641 -0.000001201 0.000007845 290.2081999999998 AuxInfo=1/0/N:22,23,15,12,13,20,14,16,19,17,18,9,10,11,21,7,8,5,6,4,3,1,2/E:(4,5)(13,14)(16,17)(18,19)/CRV:4.3,5.3/rA:56OOONCCCCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4s5;s4s6;s7;s8s12;s4;s14;s1s15;s1;s2s17;s2;s19;s3s20;s21;s3;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000247844 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 162 C1[X(C19H33NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2081999999998 0 1 AuxInfo=1/0/N:22,23,15,12,13,20,14,16,19,17,18,9,10,11,21,7,8,5,6,4,3,1,2/E:(4,5)(13,14)(16,17)(18,19)/CRV:4.3,5.3/rA:56OOONCCCCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4s5;s4s6;s7;s8s12;s4;s14;s1s15;s1;s2s17;s2;s19;s3s20;s21;s3;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4611.inp" -scrdir="/scratch/" chk=000247844-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 000247844 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000470 0.000087 0.086227 0.023150 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.451419e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1826.9533675348 296 684 296 89 89 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 56 56 56 1.00e+00 60 F C19H33NO3 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 0 0 290.2081999999998 AuxInfo=1/0/N:22,23,15,12,13,20,14,16,19,17,18,9,10,11,21,7,8,5,6,4,3,1,2/E:(4,5)(13,14)(16,17)(18,19)/CRV:4.3,5.3/rA:56OOONCCCCCCCC3C3CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7s8;s4s5;s4s6;s7;s8s12;s4;s14;s1s15;s1;s2s17;s2;s19;s3s20;s21;s3;s5;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8159235 0.0456416 0.0448945 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= 20910 NPrTT= 103867 LenC2= 13985 LenP2D= 42894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 1.35D-03 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 56 MxSgA2= 56. 1 Closed 1 0 1 -1022.38135473633 -1022.49986513829 -0.118510401956 -1022.76324231641 -0.263377178121 -1022.76741700122 -0.004174684817 -1022.77642163642 -0.009004635197 -1022.77664929528 -0.000227658862 -1022.77666107598 -0.000011780700 -1022.77666760917 -0.000006533189 -1022.77666882719 -0.000001218022 -1022.77666858280 0.000000244394 -1022.77667009519 -0.000001512386 -1022.77667010919 -0.000000014008 -1022.77667010974 -0.000000000545 -1022.77667010978 -0.000000000044 -1022.77667010988 -0.000000000099 -1022.77667011 15 1.017549312801e+03 -6.037373006104e+03 2.170093655658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285562 IEndB= 285562 NGot= 939524096 MDV= 939343087 LenX= 939343087 LenY= 939255030 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= 56. Will process 57 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111 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= 939523236 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= 550000000 NMat= 171 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= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 171 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 168 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 1.98D+02 4.89D+00. AX will form 168 AO Fock derivatives at one time. 168 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 3.08D+01 1.75D+00. 168 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 8.45D-02 2.61D-02. 168 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.82D-05 6.44D-04. 75 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 9.28D-10 2.51D-06. 3 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 6.45D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 750 with 171 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.957 0.685 189.717 1.910 -9.234 184.642 344.711 -9.345 329.724 8.238 -25.239 322.900 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5608.600S 2018-01-28T09:56:53.000+01:00 -18.75377 -18.74833 -18.74677 -13.98060 -9.94776 -9.93149 -9.92783 -9.92713 -9.92700 -9.92361 -9.91525 -9.91021 -9.90912 -9.90388 -9.90376 -9.89660 -9.89654 -9.89416 -9.89367 -9.88995 -9.88556 -9.88468 -9.88454 -0.92250 -0.92044 -0.91201 -0.84049 -0.79383 -0.71758 -0.70680 -0.67831 -0.66510 -0.66035 -0.63580 -0.62432 -0.61305 -0.61284 -0.59083 -0.55065 -0.53555 -0.52851 -0.50918 -0.50304 -0.49535 -0.49151 -0.45638 -0.45426 -0.44292 -0.44221 -0.43765 -0.42747 -0.41966 -0.41023 -0.40771 -0.39818 -0.39263 -0.38635 -0.38308 -0.37390 -0.37266 -0.36501 -0.35587 -0.34721 -0.34410 -0.33687 -0.33398 -0.32905 -0.32373 -0.31818 -0.30926 -0.30357 -0.30084 -0.29990 -0.29903 -0.29426 -0.28928 -0.28595 -0.28520 -0.27460 -0.27229 -0.26424 -0.25786 -0.25298 -0.25048 -0.20728 -0.20011 -0.19348 -0.18671 -0.15485 -0.02257 0.04129 0.05808 0.07314 0.08553 0.08914 0.09477 0.09803 0.10084 0.10299 0.10361 0.10685 0.11169 0.11730 0.11963 0.12375 0.12570 0.12674 0.13122 0.13206 0.13523 0.13569 0.14381 0.14999 0.15161 0.15377 0.15847 0.15891 0.16126 0.16813 0.16897 0.17119 0.17499 0.17740 0.17941 0.18124 0.18680 0.19116 0.19230 0.19341 0.20089 0.20270 0.21026 0.21112 0.22007 0.22323 0.23036 0.23137 0.23726 0.23738 0.23943 0.24423 0.25138 0.25322 0.25595 0.26181 0.26426 0.27021 0.27349 0.27876 0.28463 0.28981 0.29360 0.29877 0.30145 0.30647 0.31790 0.32080 0.32230 0.32669 0.33334 0.33877 0.34083 0.34491 0.34925 0.35301 0.35460 0.36067 0.36764 0.37315 0.37834 0.38115 0.38232 0.38926 0.40020 0.40473 0.40797 0.41950 0.43030 0.43632 0.44209 0.44436 0.45174 0.45424 0.46168 0.46687 0.47971 0.48442 0.48754 0.49282 0.49967 0.50412 0.51608 0.53075 0.53763 0.54939 0.55392 0.55900 0.56498 0.59221 0.59983 0.62328 0.64709 0.66568 0.67654 0.69506 0.70913 0.73433 0.75676 0.78454 0.82798 0.84381 0.84464 0.86733 0.87050 0.87680 0.88315 0.88775 0.89481 0.90833 0.91665 0.92978 0.94170 0.94836 0.95246 0.95679 0.97244 0.98092 0.99119 1.00660 1.01482 1.01766 1.02552 1.03386 1.04145 1.04760 1.05012 1.05453 1.06363 1.07047 1.08188 1.09625 1.10193 1.11068 1.12481 1.14647 1.15314 1.15863 1.17529 1.17893 1.18502 1.19470 1.19949 1.20773 1.22050 1.22626 1.22858 1.23321 1.24049 1.25117 1.27291 1.27526 1.30032 1.31411 1.33955 1.38856 1.42415 1.43906 1.47341 1.53915 1.57581 1.70473 1.75340 1.80344 22.42782 22.46912 22.50045 22.52185 22.53716 22.55160 22.58016 22.58270 22.58789 22.60901 22.62994 22.63812 22.65489 22.66145 22.67166 22.68004 22.69132 22.69774 22.72068 31.55070 41.53246 41.54907 41.55823 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 55 56 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.288005 -0.285138 -0.293073 -0.071071 -0.158169 -0.165974 -0.266484 -0.261413 -0.533912 -0.490426 -0.496026 -0.228759 -0.229947 -0.338467 -0.431205 -0.231570 -0.261920 -0.261469 -0.252259 -0.417232 0.054876 -0.715441 -0.507329 0.255718 0.259097 0.244526 0.243482 0.252200 0.221134 0.220810 0.229730 0.224397 0.220962 0.237203 0.237066 0.199342 0.198316 0.210573 0.211921 0.224575 0.171414 0.195758 0.197094 0.196886 0.195600 0.169350 0.225351 0.223268 0.203033 0.168393 0.215672 0.229057 0.215883 0.205529 0.194712 0.232361 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C C C C C C C C C C C C C C -0.288005 -0.285138 -0.293073 -0.071071 0.097549 0.093123 -0.021958 -0.017931 -0.060578 -0.039885 -0.050667 0.008444 0.007119 0.059192 -0.008710 0.164419 0.130932 0.131017 0.142441 0.009070 0.223269 -0.054830 0.125273 0.00000 -1.70782876e-01 -3.39671695e-01 -3.34313117e-01 2.74956952e+02 6.84783961e-01 1.89716625e+02 1.91010483e+00 -9.23410449e+00 1.84641759e+02 -11.8417 -8.8467 -0.0017 0.0014 0.0015 0.5993 3.7277 13.3339 20.0680 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 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