Gaussian 09 GINC-KIMIK2031 CBGUSER 000271378 EM64L-G09RevD.01 15-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 312.2551999999998 0 1 AuxInfo=1/0/N:23,14,21,22,12,13,19,20,9,10,15,17,18,8,11,7,16,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3/rA:47SOOOOCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2;s3s7;s6;s6;s5s7;s9;s10;s12s13;s4s8;s1s4s11;s1;s17;s18;s18;s19;s20;s21s22;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s5;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19172.inp" -scrdir="/scratch/" chk=000271378.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 000271378 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 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 16 17 6 7 6 8 15 16 11 40 9 10 8 11 24 15 25 12 26 27 13 28 29 16 30 14 31 32 14 33 34 35 36 37 38 39 18 41 42 19 20 21 43 22 44 23 45 23 46 47 1.8159 1.8219 1.4503 1.4438 1.4544 1.4428 1.442 1.4276 1.4395 0.9811 1.5263 1.5281 1.5481 1.5432 1.1179 1.5331 1.1135 1.5321 1.1087 1.1086 1.5307 1.1174 1.1084 1.5353 1.1164 1.5344 1.106 1.1094 1.535 1.1087 1.1061 1.106 1.1068 1.1102 1.1037 1.115 1.4922 1.1217 1.1063 1.4028 1.4055 1.3985 1.0877 1.3953 1.0931 1.3974 1.0886 1.4 1.0887 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 6 15 11 2 2 2 3 3 9 2 2 2 8 8 11 3 3 3 7 7 15 6 6 6 12 12 26 6 6 6 13 13 28 5 5 5 7 7 16 9 9 9 14 14 31 10 10 10 14 14 33 12 12 12 13 13 35 4 4 4 8 8 37 1 1 1 4 4 11 1 1 1 18 18 41 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 3 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 7 8 16 40 3 9 10 9 10 10 8 11 24 11 24 24 7 15 25 15 25 25 12 26 27 26 27 27 13 28 29 28 29 29 7 16 30 16 30 30 14 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 8 37 38 37 38 38 4 11 39 11 39 39 18 41 42 41 42 42 19 20 20 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 103.5199 110.704 110.0065 113.308 110.339 103.8202 108.4627 111.3479 106.8369 109.3916 116.1758 104.9142 106.7998 104.5686 118.4203 112.157 108.8595 104.577 108.4016 103.5323 116.5535 111.9722 110.7186 111.3668 108.5914 109.3046 110.9945 110.3652 106.0563 111.2724 109.9154 108.5838 110.7314 110.7163 105.4407 103.6649 106.6202 109.6676 114.9713 108.4011 113.0118 111.6602 109.6629 109.2149 110.2114 109.7097 106.2295 111.2654 109.4804 109.819 109.5922 110.1276 106.4358 110.831 109.898 110.0153 109.9353 109.9802 106.0719 113.1355 101.8462 108.8094 110.6475 111.9228 110.0153 102.3392 112.0351 108.4335 111.1136 111.1907 111.3751 107.2402 110.2426 108.451 110.9546 113.1202 106.8181 120.4801 119.794 119.7246 119.9401 120.3374 119.722 120.0137 119.5525 120.4264 120.2571 119.7495 119.9934 120.2114 119.882 119.9063 119.8523 120.1185 120.0289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 16 16 16 7 7 7 6 6 6 8 8 8 6 6 6 16 16 16 15 15 15 40 40 40 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 9 9 9 2 2 2 11 11 11 24 24 24 2 2 2 8 8 8 24 24 24 3 3 3 7 7 7 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 5 5 5 7 7 7 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 1 1 41 41 42 42 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 19 19 45 45 20 20 46 46 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 16 16 16 17 17 17 6 6 6 7 7 7 6 6 6 8 8 8 15 15 15 16 16 16 11 11 11 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 4 11 39 18 41 42 3 9 10 8 11 24 2 9 10 7 15 25 8 37 38 1 11 39 7 16 30 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 3 15 25 3 15 25 3 15 25 5 16 30 5 16 30 5 16 30 4 37 38 4 37 38 4 37 38 14 31 32 14 31 32 14 31 32 14 33 34 14 33 34 14 33 34 1 4 39 1 4 39 1 4 39 13 35 36 13 35 36 13 35 36 12 35 36 12 35 36 12 35 36 19 20 19 20 19 20 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 47 -46.0879 73.0117 -163.6652 117.2609 -3.6391 -120.2629 -21.7167 -135.0826 95.8808 10.4594 -116.046 128.6549 25.2254 139.756 -93.7227 -18.9733 106.0079 -136.3751 -58.4652 -177.2435 66.5957 -173.4465 66.8077 -57.8544 155.875 -82.391 40.2877 -78.6882 158.7982 43.5197 169.9563 47.4427 -67.8359 47.5932 -74.9204 169.801 76.5972 -46.4333 -161.3036 -169.2311 67.7385 -47.1319 -48.222 -171.2524 73.8772 5.1111 -114.5321 116.5577 124.0729 4.4297 -124.4805 -107.8138 132.543 3.6328 -122.7547 121.2731 -6.2728 119.2713 3.2991 -124.2468 -10.3721 -126.3444 106.1097 -96.4319 17.1191 140.2075 21.1347 134.6858 -102.2259 150.6454 -95.8035 27.2848 -51.3574 -173.814 70.1563 69.7621 -52.6944 -168.7242 -172.9506 64.5929 -51.4369 52.4203 -68.8677 174.6128 174.9817 53.6937 -62.8258 -68.4351 170.2768 53.7574 95.0983 -151.11 -26.5519 -150.6355 -36.8437 87.7143 -25.4578 88.334 -147.1079 57.772 179.4864 -64.0777 179.9138 -58.3717 58.0641 -63.4549 58.2595 174.6954 -58.2622 -179.9548 63.608 62.9605 -58.7321 -175.1693 179.7241 58.0315 -58.4057 107.2377 -73.1706 -132.3135 47.2782 -12.288 167.3037 179.3224 -0.9303 -0.2696 179.4777 -179.331 1.6544 0.2638 -178.7508 0.0454 179.9377 -179.7035 0.1889 -0.0336 -179.8427 178.9723 -0.8368 0.1855 179.9913 -179.7066 0.0992 -0.1914 -179.9974 179.6177 -0.1883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 282 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 90654 LenC2= 16032 LenP2D= 49881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 9.20D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00411 0.00514 0.00543 0.00554 0.00610 0.00640 0.00831 0.00943 0.01339 0.01572 0.01790 0.01889 0.02030 0.02048 0.02085 0.02099 0.02105 0.02110 0.02117 0.02126 0.02131 0.02667 0.03457 0.03791 0.03891 0.03983 0.04139 0.04441 0.04778 0.04811 0.04870 0.04971 0.05139 0.05324 0.05427 0.05560 0.05858 0.05895 0.06101 0.06238 0.06442 0.06502 0.06776 0.07098 0.07297 0.07676 0.07948 0.08021 0.08028 0.08050 0.08111 0.08305 0.08533 0.08693 0.09461 0.10028 0.11203 0.11560 0.11643 0.11970 0.12077 0.12249 0.13207 0.13659 0.13821 0.15670 0.15987 0.15999 0.16000 0.16003 0.16014 0.16448 0.16837 0.17156 0.18112 0.20107 0.20577 0.21275 0.21995 0.21999 0.22334 0.22587 0.23504 0.24139 0.24958 0.26167 0.27509 0.27711 0.27951 0.28248 0.28584 0.28991 0.29328 0.29842 0.30078 0.31441 0.31922 0.32024 0.32094 0.32174 0.32493 0.32633 0.32682 0.32722 0.32776 0.32798 0.32827 0.32907 0.32946 0.32990 0.33009 0.33038 0.33041 0.33085 0.33972 0.34401 0.34944 0.34972 0.35011 0.35065 0.35087 0.35602 0.36382 0.38400 0.39161 0.40800 0.41646 0.41703 0.42118 0.45177 0.45357 0.45945 0.46351 0.51127 RFO step: Lambda= 0.00000000D+00. 1 2 0.00028394 0.00000004 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 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 3.56597 3.64819 2.84511 2.79081 2.79654 2.79383 2.78512 2.76575 2.75819 1.88369 2.90835 2.89777 2.93055 2.91598 2.08684 2.89263 2.09951 2.92602 2.09332 2.08999 2.92557 2.08802 2.09314 2.92431 2.09669 2.92516 2.09117 2.09184 2.92578 2.09204 2.09092 2.09154 2.09797 2.08149 2.09997 2.10082 2.85453 2.08288 2.08033 2.67863 2.68365 2.67300 2.07358 2.66527 2.07164 2.67020 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-1.01066 -3.06777 -0.96177 1.13915 -1.16213 3.01749 0.97607 3.10612 1.00255 -1.03887 0.96475 -1.13882 3.10295 1.14706 -0.99160 -3.02602 -3.12773 1.01680 -1.01762 -0.95883 -3.09749 1.15128 -0.62096 -2.70943 1.41247 1.48639 -0.60208 -2.76337 -2.63495 1.55977 -0.60152 -1.42032 2.76952 0.68844 2.84108 0.74773 -1.33334 0.63689 -1.45646 2.74566 -1.31485 0.74034 2.83345 0.70208 2.75727 -1.43281 2.87235 -1.35565 0.73745 -0.96307 -3.10013 1.13842 1.11657 -1.02049 -3.06513 -3.08776 1.05836 -0.98627 0.95681 -1.14580 3.09550 3.07367 0.97105 -1.07082 -1.12884 3.05173 1.00986 1.07682 -3.08837 -0.92953 3.13503 -1.03015 1.12869 -1.06064 1.05736 -3.06698 0.97326 3.10165 -1.13662 3.10119 -1.05361 0.99131 -1.12113 1.00725 3.05217 -0.97170 -3.10072 1.13797 1.12398 -1.00504 -3.04953 -3.10125 1.05291 -0.99159 1.93601 -1.22007 -2.31548 0.81162 -0.15060 2.97650 3.12151 -0.01727 -0.00576 3.13865 -3.11962 0.03503 0.00771 -3.12083 0.00063 -3.14051 3.13941 -0.00174 -0.00456 3.13888 3.12369 -0.01606 0.00261 3.14144 -3.13943 -0.00061 -0.00066 -3.13948 3.13910 0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.001540 0.000284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.798658e-09 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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 16 17 6 7 6 8 15 16 11 40 9 10 8 11 24 15 25 12 26 27 13 28 29 16 30 14 31 32 14 33 34 35 36 37 38 39 18 41 42 19 20 21 43 22 44 23 45 23 46 47 1.887 1.9305 1.5056 1.4768 1.4799 1.4784 1.4738 1.4636 1.4596 0.9968 1.539 1.5334 1.5508 1.5431 1.1043 1.5307 1.111 1.5484 1.1077 1.106 1.5481 1.1049 1.1076 1.5475 1.1095 1.5479 1.1066 1.107 1.5483 1.1071 1.1065 1.1068 1.1102 1.1015 1.1113 1.1117 1.5106 1.1022 1.1009 1.4175 1.4201 1.4145 1.0973 1.4104 1.0963 1.413 1.0959 1.4165 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 6 6 15 11 2 2 2 3 3 9 2 2 2 8 8 11 3 3 3 7 7 15 6 6 6 12 12 26 6 6 6 13 13 28 5 5 5 7 7 16 9 9 9 14 14 31 10 10 10 14 14 33 12 12 12 13 13 35 4 4 4 8 8 37 1 1 1 4 4 11 1 1 1 18 18 41 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22 1 2 3 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 7 8 16 40 3 9 10 9 10 10 8 11 24 11 24 24 7 15 25 15 25 25 12 26 27 26 27 27 13 28 29 28 29 29 7 16 30 16 30 30 14 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 8 37 38 37 38 38 4 11 39 11 39 39 18 41 42 41 42 42 19 20 20 21 43 43 22 44 44 23 45 45 23 46 46 22 47 47 99.5212 108.2692 106.2962 110.6511 107.001 105.3835 108.0673 110.1717 111.6484 108.816 112.5118 103.1869 111.599 107.1586 113.1234 113.0283 108.5426 102.4084 109.8227 109.7339 116.1523 109.7476 108.7507 110.8894 107.7699 109.4512 110.0647 110.7758 107.7903 110.8231 108.961 107.9554 111.0953 110.306 107.5877 106.6702 110.0234 111.7987 111.151 108.9152 108.2978 111.021 109.6485 108.7241 110.5492 109.408 107.4004 111.4012 108.6396 109.5605 109.3141 110.4691 107.3506 111.0253 110.0164 109.4117 109.9544 109.4323 106.9078 113.7795 105.2458 109.3358 109.9533 109.0239 109.3955 108.8245 111.6853 103.9004 110.5892 111.4553 110.2145 111.6262 104.523 106.5187 111.3656 112.3053 110.1209 120.6542 120.2553 119.0855 120.5525 119.634 119.8132 120.3754 118.6898 120.9305 120.0449 119.8834 120.0717 120.2677 119.8602 119.8719 119.6726 120.148 120.1792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 16 16 16 7 7 7 6 6 6 8 8 8 6 6 6 16 16 16 15 15 15 40 40 40 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 9 9 9 2 2 2 11 11 11 24 24 24 2 2 2 8 8 8 24 24 24 3 3 3 7 7 7 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 5 5 5 7 7 7 30 30 30 9 9 9 31 31 31 32 32 32 10 10 10 33 33 33 34 34 34 1 1 41 41 42 42 17 17 20 20 17 17 19 19 18 18 43 43 18 18 44 44 19 19 45 45 20 20 46 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 16 16 16 17 17 17 6 6 6 7 7 7 6 6 6 8 8 8 15 15 15 16 16 16 11 11 11 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 4 11 39 18 41 42 3 9 10 8 11 24 2 9 10 7 15 25 8 37 38 1 11 39 7 16 30 12 26 27 12 26 27 12 26 27 13 28 29 13 28 29 13 28 29 3 15 25 3 15 25 3 15 25 5 16 30 5 16 30 5 16 30 4 37 38 4 37 38 4 37 38 14 31 32 14 31 32 14 31 32 14 33 34 14 33 34 14 33 34 1 4 39 1 4 39 1 4 39 13 35 36 13 35 36 13 35 36 12 35 36 12 35 36 12 35 36 19 20 19 20 19 20 21 43 21 43 22 44 22 44 23 45 23 45 23 46 23 46 22 47 22 47 21 47 21 -47.5072 74.8636 -166.3542 120.0426 -0.4575 -117.0396 0.9634 -118.5231 118.1861 21.3143 -100.46 140.8417 -24.3634 92.719 -142.501 37.1638 161.153 -79.3535 -55.1929 -175.6312 66.9551 -171.898 65.0711 -57.9011 -175.7701 -55.105 65.269 -66.5857 172.8883 55.9234 177.9664 57.4403 -59.5246 55.274 -65.252 177.7831 65.7208 -56.8153 -173.3792 -179.2079 58.256 -58.3079 -54.937 -177.4731 65.963 -35.5781 -155.2385 80.9293 85.1629 -34.4975 -158.3296 -150.972 89.3677 -34.4645 -81.3757 158.6839 39.4466 162.7849 42.8445 -76.3928 36.4943 -83.4461 157.3166 -75.3333 42.4206 162.3466 40.2272 157.9811 -82.0929 164.5738 -77.6723 42.2537 -55.1776 -177.6226 65.2288 63.9773 -58.4677 -175.6163 -176.914 60.6409 -56.5076 54.8229 -65.6482 177.3609 176.1096 55.6385 -61.3525 -64.676 174.8529 57.862 61.6906 -176.9555 -53.2654 179.6191 -59.0271 64.6631 -60.7751 60.5787 -175.7311 55.7637 177.7113 -65.1236 177.6851 -60.3673 56.7978 -64.2366 57.711 174.8761 -55.6759 -177.6595 65.1993 64.3979 -57.5858 -174.7269 -177.6898 60.3265 -56.8146 110.914 -69.9144 -132.678 46.4935 -8.6395 170.5321 178.8511 -0.9872 -0.3301 179.8317 -178.7425 2.0067 0.4419 -178.8089 0.0363 -179.9378 179.8743 -0.0998 -0.261 179.8443 178.9728 -0.9219 0.1496 179.9912 -179.8764 -0.0348 -0.0376 -179.8791 179.857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.2551999999998 AuxInfo=1/0/N:23,14,21,22,12,13,19,20,9,10,15,17,18,8,11,7,16,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3/rA:47SOOOOCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2;s3s7;s6;s6;s5s7;s9;s10;s12s13;s4s8;s1s4s11;s1;s17;s18;s18;s19;s20;s21s22;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s5;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.735854 0.000000 5.423603 2.286162 0.000000 2.538401 3.571771 3.250834 0.000000 3.472240 3.354343 4.662135 3.598740 0.000000 5.249283 1.450336 1.454407 3.594925 4.570773 0.000000 4.137682 1.443790 2.366928 2.836238 2.345910 2.380886 0.000000 4.606653 2.373081 1.442774 2.483346 3.540791 2.373336 1.548061 0.000000 6.725921 2.415594 2.393910 5.108080 5.737726 1.526289 3.558480 3.564843 0.000000 4.698148 2.460111 2.434384 3.291691 5.071805 1.528103 3.252548 3.193475 2.592752 0.000000 2.783228 2.398747 3.593710 2.444224 1.439505 3.399355 1.543213 2.655561 4.731562 3.689589 0.000000 7.149339 3.103060 3.763458 5.959120 6.381005 2.526001 4.496290 4.829847 1.532062 2.981097 5.373100 0.000000 5.332991 3.128188 3.787834 4.538213 5.793039 2.524949 4.255484 4.564879 2.984455 1.530698 4.496480 2.527027 0.000000 6.806900 3.713502 4.197782 5.789004 6.810382 2.927245 5.038984 5.270397 2.537114 2.530561 5.611748 1.534397 1.535027 0.000000 3.906695 3.493167 2.414261 1.441963 3.960047 3.310280 2.620875 1.533142 4.675532 3.480060 2.969802 5.828992 4.943806 5.912598 0.000000 1.815875 3.556632 3.986505 1.427621 2.386108 4.116221 2.595962 2.929358 5.605914 4.028337 1.535278 6.344385 5.034832 6.323682 2.397167 0.000000 1.821887 4.501047 5.165999 2.853538 4.525055 4.675085 4.438366 4.829543 6.041996 3.678183 3.410283 6.201694 4.001993 5.535587 4.226962 2.857189 0.000000 2.675361 5.736097 5.963311 3.468369 5.827868 5.638397 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0.00872 1.17439 0.81410 0.75585 0.50786 0.87961 0.82375 0.91891 0.02861 0.15241 0.17279 1.17439 0.81415 0.75560 0.51784 0.89378 0.82326 0.90409 0.15216 0.14618 0.06557 0.50697 0.20685 0.51353 0.24507 0.50979 0.27267 0.50995 0.26304 0.51490 0.27003 0.50990 0.26747 0.50871 0.20983 0.51566 0.28189 0.51190 0.27331 0.51227 0.28479 0.51486 0.27904 0.51543 0.28128 0.51440 0.28874 0.50795 0.24237 0.51721 0.27027 0.50472 0.20334 0.48884 0.15840 0.50256 0.21796 0.51014 0.21581 0.52065 0.24282 0.51260 0.20648 0.51996 0.25234 0.52000 0.25359 0.52000 0.24952 -0.5530 -0.4744 -0.2119 0.7588 -149.3145 -138.8969 -139.3134 -2.3113 -0.6343 -4.8521 -6.8062 3.6114 3.1949 -2.3113 -0.6343 -4.8521 48.4393 3.8276 -25.1091 8.7726 -50.1033 -38.8318 34.0039 -4.9958 -21.2232 -6.7320 -6790.5497 -2716.9048 -1280.5275 68.2562 -128.7602 251.7824 -347.1690 -105.9449 -228.3824 -1551.4812 -1396.3685 -676.7538 -109.5806 41.5251 92.0374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2551999999998 AuxInfo=1/0/N:23,14,21,22,12,13,19,20,9,10,15,17,18,8,11,7,16,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3/rA:47SOOOOCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2;s3s7;s6;s6;s5s7;s9;s10;s12s13;s4s8;s1s4s11;s1;s17;s18;s18;s19;s20;s21s22;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s5;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.320487 0.000000 5.263519 2.374623 0.000000 2.735912 4.138721 3.114667 0.000000 3.194829 3.088969 4.441586 3.751480 0.000000 5.895239 1.505569 1.479863 4.235462 4.309782 0.000000 4.247484 1.476831 2.361352 2.962710 2.409057 2.416983 0.000000 4.719258 2.372948 1.478429 2.516855 3.795728 2.367191 1.550780 0.000000 7.334444 2.464266 2.497810 5.474863 5.531651 1.539034 3.471202 3.211902 0.000000 6.110489 2.492067 2.450558 4.849344 4.758997 1.533435 3.490267 3.619030 2.554842 0.000000 2.848437 2.497961 3.142610 2.475814 1.459570 3.343881 1.543068 2.581757 4.697043 3.874796 0.000000 8.220153 3.006572 3.862101 6.710070 5.994940 2.542739 4.345317 4.518826 1.548383 2.989596 5.468567 0.000000 7.153381 3.030629 3.829975 6.211806 5.295138 2.536928 4.362564 4.816763 2.982718 1.548147 4.784317 2.552034 0.000000 8.391105 3.612190 4.331485 7.125639 6.341844 2.969469 5.035093 5.293089 2.552072 2.557953 5.822523 1.547928 1.548257 0.000000 4.085232 3.756220 2.462457 1.473821 4.242398 3.712698 2.615447 1.530716 4.636020 4.707499 2.950398 6.007141 6.062934 6.679035 0.000000 1.887027 3.828466 3.711397 1.463571 2.464097 4.417048 2.549306 2.906055 5.729280 5.010697 1.547478 6.732037 6.135148 7.150545 2.415712 0.000000 1.930537 5.519750 5.006217 3.025845 4.188519 5.667386 4.789950 5.006639 7.180685 5.466602 3.461383 8.071180 6.595838 7.942422 4.439100 2.914281 0.000000 2.856268 6.860161 5.983425 3.741638 5.612263 6.844744 6.057582 6.009696 8.310356 6.631861 4.829546 9.313790 7.855251 9.168708 5.150323 3.986044 1.510554 0.000000 3.865437 8.020289 7.253364 5.147186 6.608647 8.010754 7.313545 7.365671 9.499882 7.613780 5.998398 10.409432 8.725016 10.116724 6.562227 5.264389 2.544475 1.417468 0.000000 3.441346 7.191426 5.940227 3.504328 6.231895 7.044207 6.256540 5.883290 8.400339 7.033436 5.258804 9.577479 8.405964 9.579628 4.755358 4.160537 2.541699 1.420124 2.446026 0.000000 5.034363 9.271721 8.289565 6.098973 7.935503 9.165238 8.515654 8.409252 10.612808 8.784603 7.265358 11.600235 9.957388 11.311017 7.456085 6.391767 3.845284 2.459346 1.414489 2.826936 0.000000 4.712828 8.559967 7.163754 4.789486 7.620438 8.328603 7.622460 7.142008 9.636060 8.281467 6.663225 10.854890 9.673940 10.828205 5.923748 5.513949 3.838658 2.455934 2.822463 1.410401 2.446393 0.000000 5.387138 9.513160 8.253193 5.954684 8.380571 9.308647 8.653416 8.315215 10.676691 9.084262 7.553037 11.805386 10.389207 11.638341 7.186709 6.499740 4.352903 2.842494 2.449242 2.451481 1.413011 1.416518 0.000000 4.657090 2.088729 3.313003 3.614550 2.459102 3.266579 1.104306 2.228059 4.009728 4.438797 2.164334 4.736135 5.106976 5.624258 3.154675 2.974809 5.546372 6.806662 8.059135 6.979266 9.258459 8.331111 9.381545 0.000000 5.681406 2.794347 2.128222 3.438356 4.524847 2.776665 2.191701 1.111015 3.074198 4.230215 3.503875 4.403879 5.275557 5.447777 2.161201 3.812954 6.093975 7.054019 8.428612 6.825992 9.432528 8.028272 9.259159 2.436149 0.000000 7.866931 3.413588 2.704464 5.807619 6.402868 2.153214 4.280369 3.694322 1.107737 2.817933 5.415895 2.191228 3.387122 2.831944 4.930691 6.299607 7.508470 8.503485 9.678215 8.491760 10.702250 9.637642 10.686285 4.918593 3.551749 0.000000 7.435463 2.664708 2.746454 5.447593 5.577443 2.173809 3.354355 2.974822 1.105975 3.502694 4.786225 2.198987 3.981855 3.517200 4.396446 5.687450 7.527530 8.637837 9.904272 8.617346 10.996734 9.848737 10.974526 3.644082 2.475308 1.788547 0.000000 5.234697 2.699725 2.670136 4.326621 4.193920 2.161796 3.379838 3.676303 3.498685 1.104931 3.306801 3.983784 2.202042 3.522767 4.519168 4.386572 4.469398 5.672909 6.595259 6.210563 7.807465 7.480123 8.199342 4.397856 4.512812 3.814148 4.318396 0.000000 6.695800 3.434735 2.656019 5.195796 5.723934 2.150701 4.293461 4.059796 2.825471 1.107645 4.693085 3.405566 2.194042 2.848418 4.993807 5.626625 5.826362 6.807904 7.763789 7.088188 8.822799 8.229331 9.033578 5.282493 4.614479 2.636202 3.821875 1.785322 0.000000 3.017417 2.597304 2.976001 2.716507 2.136378 3.091061 2.173036 2.956388 4.591615 3.190663 1.109520 5.307631 4.158709 5.377477 3.358981 2.168830 2.976457 4.403625 5.487948 4.985909 6.791439 6.387710 7.177424 3.050543 3.988311 5.194269 4.928067 2.410020 3.963115 0.000000 9.243034 3.998999 4.672617 7.597856 6.995587 3.499314 5.250814 5.283556 2.185028 3.994116 6.476811 1.106602 3.516250 2.196172 6.758884 7.685846 9.117858 10.326044 11.444606 10.518364 12.606670 11.767261 12.757007 5.535460 4.977935 2.515342 2.539219 5.032805 4.233155 6.372336 0.000000 7.968499 2.677814 4.182688 6.707215 5.424851 2.813909 4.030724 4.539330 2.173305 3.388969 5.145172 1.106953 2.823823 2.181784 6.064168 6.499093 8.033752 9.367853 10.459946 9.709092 11.712220 11.041900 11.979360 4.223624 4.424219 3.093965 2.498734 4.199671 4.073853 5.123989 1.783971 0.000000 6.822539 2.708737 4.155002 6.193384 4.611766 2.811231 4.053184 4.849592 3.386484 2.172075 4.385479 2.823893 1.107060 2.180938 6.124783 5.858300 6.492995 7.864895 8.721380 8.514152 10.026705 9.841989 10.535606 4.652748 5.324191 4.061559 4.204353 2.496171 3.094771 3.874451 3.836949 2.644447 0.000000 7.576644 4.030447 4.627669 6.835939 5.953047 3.492375 5.275964 5.716633 3.985873 2.183585 5.473801 3.515417 1.106467 2.195339 6.844342 6.778815 6.793069 7.988789 8.710955 8.638627 9.918894 9.850367 10.440873 6.073907 6.262180 4.211001 5.029119 2.546438 2.513483 4.692208 4.363840 3.836754 1.783378 0.000000 9.161153 4.367742 5.385635 8.085891 6.906729 3.973310 5.836972 6.258264 3.512189 3.515835 6.579052 2.189502 2.188997 1.106795 7.677130 7.987673 8.752296 10.026931 10.913746 10.524549 12.143177 11.789567 12.548542 6.319309 6.381573 3.844211 4.360811 4.363998 3.858211 6.150362 2.539632 2.505340 2.502491 2.537451 0.000000 8.918770 4.360372 4.526203 7.460094 7.157326 3.382416 5.684817 5.676238 2.832759 2.840892 6.471030 2.184243 2.184798 1.110196 6.970252 7.682006 8.291030 9.400004 10.332228 9.727000 11.446399 10.898092 11.708170 6.365013 5.811482 2.661640 3.847951 3.858676 2.682814 5.946730 2.509260 3.095828 3.095412 2.508692 1.781082 0.000000 4.792395 4.433983 2.584286 2.058923 5.251405 4.024440 3.520032 2.169581 4.812823 4.915596 3.882820 6.290988 6.369355 6.903459 1.101477 3.332276 4.811558 5.287374 6.683724 4.681194 7.434889 5.698046 7.014964 4.144928 2.614987 4.857796 4.627700 4.804781 4.956176 4.074120 6.966903 6.528681 6.610203 7.088334 7.960634 7.021920 0.000000 4.381576 4.339907 3.399327 2.119340 4.511134 4.522814 3.045852 2.164930 5.281229 5.660815 3.455563 6.620557 6.927988 7.457538 1.111259 2.722253 5.114360 5.759925 7.168819 5.272473 8.009388 6.364549 7.665064 3.207928 2.374279 5.649062 4.833547 5.508109 6.010140 4.116162 7.300295 6.570875 6.894775 7.773665 8.416658 7.808844 1.805855 0.000000 2.409294 4.265288 4.349927 2.137335 2.677526 5.032074 2.840162 3.227556 6.184275 5.835575 2.195325 7.180094 6.885268 7.781106 2.677322 1.111705 3.860143 4.796295 6.046921 4.836248 7.100114 6.098385 7.125727 2.852437 3.886727 6.825144 5.954056 5.319292 6.494950 3.096454 8.068486 6.845338 6.527247 7.617393 8.586422 8.370345 3.685204 2.511368 0.000000 2.649371 3.965351 5.101410 3.948477 0.996807 5.067215 3.273611 4.526584 6.383611 5.321263 1.993681 6.847586 5.874968 7.054034 4.732615 2.576686 3.727735 5.122044 5.983737 5.887975 7.322126 7.240159 7.872839 3.400002 5.345535 7.200241 6.494916 4.591476 6.243119 2.413924 7.879038 6.309125 5.197269 6.397797 7.600846 7.841189 5.703319 5.011838 2.855228 0.000000 2.451335 4.740299 3.975678 2.421844 4.027943 4.699728 4.101304 4.142287 6.191855 4.520068 2.992076 7.149445 5.764687 7.041882 3.684620 2.641280 1.102212 2.170204 3.343608 2.780146 4.537313 4.134322 4.855429 4.987689 5.241585 6.456149 6.570428 3.586896 4.811638 2.368906 8.171738 7.203524 5.779031 6.017326 7.912506 7.329244 3.973327 4.519858 3.713843 3.823843 0.000000 2.479397 5.699401 5.507897 3.942658 4.231036 5.918724 5.177945 5.626218 7.456642 5.495556 3.768459 8.164374 6.426692 7.873295 5.291060 3.590925 1.100863 2.180817 2.663977 3.463677 4.072811 4.631176 4.878195 5.930670 6.728420 7.831727 7.906224 4.418719 5.922688 3.124606 9.245881 8.080210 6.249170 6.491671 8.584317 8.268106 5.719722 5.997774 4.532380 3.647063 1.805986 0.000000 4.053794 8.073193 7.578741 5.674091 6.511952 8.153506 7.484897 7.735765 9.672911 7.626629 6.085509 10.440640 8.582705 10.044063 7.105362 5.566949 2.752062 2.179769 1.097290 3.441169 2.179027 3.919752 3.441962 8.218903 8.828026 9.914662 10.141745 6.555504 7.854988 5.503184 11.506663 10.434644 8.503070 8.484088 10.756862 10.315543 7.330643 7.742780 6.375628 5.802715 3.632285 2.414082 0.000000 3.279891 6.527551 5.157464 2.618435 5.793121 6.366427 5.510962 4.984637 7.649279 6.556375 4.696972 8.907329 7.989809 9.054483 3.752143 3.514273 2.729439 2.171016 3.433197 1.096263 3.923013 2.186431 3.450533 6.203776 5.864748 7.743871 7.772087 5.842495 6.621975 4.559862 9.805431 9.044271 8.110996 8.345714 10.037539 9.208093 3.644432 4.234880 4.129346 5.603011 2.643543 3.796334 4.338254 0.000000 5.903388 10.173674 9.271412 7.151324 8.751077 10.079794 9.472031 9.433430 11.541751 9.601029 8.172648 12.467344 10.698409 12.092284 8.524357 7.365769 4.721567 3.449744 2.178646 3.922844 1.095914 3.441285 2.179340 10.214029 10.472819 11.630439 11.970503 8.596864 9.634392 7.657294 13.487497 12.572399 10.754554 10.576252 12.881591 12.223069 8.515103 9.084470 8.071988 8.075259 5.463870 4.758211 2.506059 5.018886 0.000000 5.414358 9.001350 7.422909 5.083381 8.242372 8.698437 8.010577 7.350241 9.906766 8.774317 7.207323 11.215351 10.229774 11.283536 6.022828 5.977210 4.715011 3.447488 3.918509 2.174828 3.439497 1.096047 2.180458 8.683914 8.134490 9.841798 10.042260 8.066881 8.654521 7.016680 12.068661 11.448007 10.451000 10.465603 12.288029 11.301226 5.657775 6.368442 6.458207 7.946584 4.865871 5.595493 5.015798 2.519651 4.347267 0.000000 6.432739 10.562102 9.213128 6.931206 9.459543 10.310426 9.690949 9.283508 11.645640 10.084392 8.623402 12.804788 11.404915 12.632207 8.101992 7.531325 5.448787 3.938395 3.443182 3.444247 2.180148 2.183641 1.095901 10.411213 10.193466 11.603961 11.933744 9.222503 9.975447 8.259183 13.736152 13.011815 11.587024 11.434555 13.554505 12.656012 7.855581 8.539351 8.111369 8.948708 5.929841 5.954484 4.347792 4.357871 2.512556 2.513337 0.000000 0.4631894 0.1106020 0.1061979 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= 280 280 281 281 281 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 90654 LenC2= 15230 LenP2D= 46709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.04D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 271 272 272 272 272 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1397.43915239663 -1397.53971034505 -0.100557948425 -1397.82271552987 -0.283005184823 -1397.83002431875 -0.007308788871 -1397.83841988752 -0.008395568776 -1397.83863665403 -0.000216766513 -1397.83864978126 -0.000013127226 -1397.83865463097 -0.000004849711 -1397.83894053199 -0.000285901021 -1397.83894126962 -0.000000737622 -1397.83894106587 0.000000203748 -1397.83894145392 -0.000000388052 -1397.83894146087 -0.000000006949 -1397.83894146124 -0.000000000367 -1397.83894146133 -0.000000000097 -1397.83894146134 -0.000000000004 -1397.83894146 16 1.393066754531e+03 -7.807232075255e+03 2.752565940093e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.17564938e-01 -1.86632582e-01 -8.33788366e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 8 8 8 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 0.026828496 0.028915435 0.038314962 -0.014162169 -0.018361591 0.014344850 -0.012580139 -0.004155677 -0.020822491 0.003406250 -0.008611197 -0.017175650 -0.007714209 0.015710195 0.018832274 -0.004415626 0.001649157 -0.009471243 -0.004278545 0.006284236 0.008952519 -0.003107157 0.014770970 -0.012722642 -0.005273281 -0.002375916 -0.004284556 0.007772831 -0.002770137 -0.002132480 -0.003412527 0.011344807 0.001125041 -0.008110233 -0.004201740 0.003321868 0.006626303 -0.006194845 0.003123120 -0.000989790 -0.007308986 0.002289268 0.004273832 0.004072549 -0.010532386 -0.004841193 -0.006247687 -0.001176745 -0.020097598 -0.021935693 -0.003830105 -0.003760058 -0.009147110 -0.000042947 -0.000898495 -0.001431244 0.003394092 -0.005035930 0.004954065 -0.005626688 0.008385656 -0.006491281 0.003466240 0.000250395 0.003607786 -0.008275824 0.008492385 -0.002924109 -0.005328194 0.012129157 0.000130280 -0.003366960 0.007185955 0.000096722 0.005537332 0.002906093 -0.001813504 0.000992977 0.004665612 0.000819461 0.000083958 -0.012270684 -0.001270140 -0.006154708 -0.003105267 -0.001255491 0.000276435 0.002088631 0.003091759 -0.009520151 -0.000819222 -0.000049714 -0.000337035 0.001379099 -0.000160276 -0.000498943 -0.001381524 0.000224902 0.000308686 0.001050773 -0.000227913 -0.000119678 -0.000115358 -0.000703084 0.000793632 0.000433689 0.000988911 -0.002222557 -0.007817542 0.007934375 0.000829425 -0.000401786 0.005520754 -0.000977852 -0.002424957 -0.003562876 0.004007340 0.005609202 0.000151504 0.006028418 0.014317903 0.004104047 0.009420948 0.002850201 0.001050516 -0.001637505 -0.001669617 -0.002044159 0.005641367 -0.000833973 0.000768206 0.001349121 0.003773885 -0.003190654 0.001626188 0.000476472 0.001721323 -0.004818752 0.004614062 -0.001476937 -0.002983966 0.038314962 0.008205092 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1397.87802347631 -1397.87806325758 -0.000039781276 -1397.87827115265 -0.000207895070 -1397.87826803000 0.000003122655 -1397.87827283166 -0.000004801667 -1397.87827279503 0.000000036638 -1397.87827286190 -0.000000066872 -1397.87827286617 -0.000000004271 -1397.87827286632 -0.000000000156 -1397.87827286630 0.000000000027 -1397.87827286629 0.000000000010 -1397.87827287 11 1.391835313302e+03 -7.580002733639e+03 2.639670702641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289633. IVT= 267464 IEndB= 267464 NGot= 939524096 MDV= 97054272 LenX= 97054272 LenY= 96972035 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 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 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 -88.087935 -18.788938 -18.776310 -18.768127 -18.762525 -9.999674 -9.987963 -9.971997 -9.966618 -9.966149 -9.961881 -9.931894 -9.916534 -9.905366 -9.905021 -9.904510 -9.903515 -9.899139 -9.894509 -9.893854 -9.889614 -9.888959 -9.888870 -7.688616 -5.711937 -5.707149 -5.697885 -0.988907 -0.961774 -0.935017 -0.898745 -0.778035 -0.761760 -0.737502 -0.719723 -0.702902 -0.673350 -0.671501 -0.660386 -0.652638 -0.614500 -0.590371 -0.565014 -0.552419 -0.544008 -0.539251 -0.528352 -0.512235 -0.492240 -0.478656 -0.468238 -0.456696 -0.451546 -0.441099 -0.422402 -0.420264 -0.410898 -0.405846 -0.403546 -0.398186 -0.392725 -0.382631 -0.376787 -0.370586 -0.367740 -0.359838 -0.357241 -0.348846 -0.341679 -0.337503 -0.331797 -0.322411 -0.311928 -0.306674 -0.302825 -0.300761 -0.295658 -0.291824 -0.286227 -0.278327 -0.274961 -0.272983 -0.267213 -0.240577 -0.225024 -0.224017 -0.222902 -0.217276 -0.209607 -0.201170 -0.048709 -0.035356 -0.006578 0.008843 0.032965 0.047520 0.055226 0.055376 0.074162 0.087241 0.092113 0.098225 0.102428 0.107589 0.111249 0.112851 0.114758 0.118331 0.127064 0.128126 0.134117 0.135144 0.140277 0.141369 0.145410 0.146917 0.159894 0.161750 0.165864 0.167148 0.173362 0.176286 0.182036 0.184281 0.191541 0.194300 0.197022 0.198315 0.205607 0.211963 0.216974 0.220707 0.224612 0.228137 0.232833 0.236078 0.240273 0.252056 0.259922 0.265279 0.271974 0.281139 0.290569 0.296005 0.298582 0.304838 0.308766 0.313732 0.316703 0.317953 0.325784 0.335848 0.338897 0.344957 0.352693 0.353647 0.360011 0.363029 0.365879 0.369972 0.372746 0.378731 0.383845 0.390546 0.402079 0.405842 0.409129 0.415401 0.418808 0.421844 0.432815 0.437896 0.440769 0.443517 0.447705 0.452214 0.465983 0.467812 0.476494 0.484943 0.493318 0.499152 0.504928 0.508037 0.512832 0.525472 0.549771 0.570114 0.594031 0.608318 0.613720 0.617026 0.627352 0.655876 0.663418 0.671318 0.680234 0.696628 0.719392 0.724095 0.731903 0.750795 0.780402 0.786853 0.823490 0.828878 0.836835 0.843914 0.863457 0.883807 0.893542 0.915037 0.920183 0.923412 0.938949 0.941469 0.957925 0.970178 0.972743 0.980560 0.994056 1.000110 1.008986 1.017486 1.024776 1.038752 1.046866 1.061033 1.071256 1.077462 1.110825 1.115489 1.123870 1.134624 1.136231 1.147681 1.156109 1.174894 1.181567 1.187649 1.201640 1.211219 1.235586 1.257657 1.277309 1.291482 1.310642 1.345632 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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 0.74108 1.22729 0.97856 1.00748 1.07648 0.87857 1.79606 1.79477 1.80341 0.21176 0.21175 0.21058 0.66268 0.64887 0.75728 0.55506 0.50361 0.74093 1.13244 0.85925 0.94593 0.94584 1.19471 1.08382 1.11523 0.37803 0.28799 0.34380 1.13243 0.85924 0.94479 0.94955 1.18649 0.99789 1.21625 0.37176 0.21381 0.41233 1.13242 0.85932 0.94701 0.91080 1.13148 1.30677 0.96575 0.35362 0.44401 0.15888 1.13236 0.85943 0.94602 0.92433 1.13563 1.32339 0.97741 0.35596 0.50992 0.26233 1.17470 0.81372 0.76639 0.46529 0.84493 0.86561 0.70078 0.03569 -0.03962 0.01419 1.17444 0.81393 0.74420 0.55861 0.81856 0.83570 0.89765 0.09910 0.14253 0.05225 1.17443 0.81396 0.74199 0.57344 0.93055 0.75133 0.87508 0.08146 0.04723 0.09276 1.17428 0.81415 0.72614 0.62318 0.85479 0.91995 0.89582 0.06263 0.20564 0.17189 1.17427 0.81412 0.72528 0.63982 0.90352 0.85773 0.91227 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0.81418 0.75607 0.52908 0.91602 0.81030 0.87379 0.13078 0.14548 0.08988 0.51203 0.22176 0.51476 0.26879 0.51102 0.27763 0.51425 0.28089 0.51330 0.27927 0.51069 0.27608 0.51360 0.25320 0.51480 0.28922 0.51112 0.26392 0.51112 0.26151 0.51506 0.28787 0.51477 0.28058 0.51349 0.29806 0.51021 0.23782 0.51197 0.29196 0.50880 0.21972 0.47880 0.18111 0.50415 0.19874 0.51232 0.22727 0.51632 0.25349 0.51157 0.21692 0.51616 0.25857 0.51610 0.26005 0.51600 0.25640 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 S O O O O 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 0.193779 -0.287043 -0.284529 -0.210060 -0.426770 0.358326 -0.136982 -0.082234 -0.448477 -0.465735 0.001426 -0.387186 -0.388583 -0.391164 -0.372313 -0.512471 -0.826425 0.539058 -0.431019 -0.352971 -0.217289 -0.218052 -0.240012 0.266207 0.216454 0.211353 0.204859 0.207429 0.213223 0.233198 0.195980 0.224957 0.227363 0.197067 0.204645 0.188449 0.251963 0.196069 0.271486 0.340088 0.297113 0.260412 0.230183 0.271514 0.225264 0.223852 0.227596 0.00000 -2.76629328e-01 -1.71768894e-02 -7.22881787e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7031 -0.0437 -1.8374 1.9678 -139.4335 -136.3594 -146.5732 -5.3691 6.4164 -9.5103 1.3552 4.4293 -5.7845 -5.3691 6.4164 -9.5103 9.2384 14.6110 -57.8400 -35.6038 -45.5587 -56.5085 20.4468 -3.4748 -19.9297 -13.3755 -10427.7886 -1822.2590 -1370.8572 -618.7349 -102.4033 -448.7810 -95.2872 9.1689 -122.4914 -2160.0914 -2047.6692 -539.2754 -137.5380 32.6913 -119.9630 0 -1397.8782729 3.239E-9 6.106E-6 1.0075593,3.2930775,-4.3006368,-3.9918266,4.7704499,-7.0706753 C01 [X(C18H24O4S1)] -0.2766293 -0.0171769 -0.7228818 @ 0.000009497 -0.000012547 0.000009437 0.000004600 -0.000001953 -0.000017144 0.000003417 0.000005339 -0.000014773 0.000001889 0.000005304 0.000012810 -0.000004322 -0.000004022 -0.000005304 -0.000004362 -0.000000690 0.000020212 -0.000006406 -0.000007005 0.000001589 0.000007859 0.000008517 0.000004072 0.000000367 0.000003308 -0.000011061 0.000001532 -0.000000245 -0.000005206 -0.000000142 -0.000002841 0.000018251 -0.000001185 0.000002432 -0.000008818 -0.000003468 -0.000000462 -0.000008595 0.000001820 -0.000000159 -0.000011174 0.000000775 0.000003294 -0.000000901 -0.000017229 0.000001908 -0.000013894 -0.000007343 0.000004460 0.000008964 0.000004011 -0.000002177 0.000005015 -0.000004870 -0.000003618 0.000005522 0.000002488 0.000003526 0.000008314 0.000001816 -0.000001251 0.000007227 0.000001084 0.000001316 0.000009447 0.000002316 -0.000000632 0.000011023 -0.000001498 -0.000001205 -0.000000073 0.000003957 0.000000852 -0.000001246 0.000003584 0.000003027 -0.000006970 0.000002933 0.000001394 -0.000006473 -0.000001553 -0.000000232 -0.000004173 0.000001697 0.000002291 -0.000006707 -0.000002239 -0.000001239 -0.000001921 0.000001071 0.000000655 -0.000009746 -0.000000376 0.000000145 -0.000008898 -0.000003147 -0.000002126 -0.000008385 -0.000002864 -0.000001292 -0.000009188 -0.000001379 -0.000000512 -0.000011351 0.000001030 0.000002211 -0.000010730 0.000002471 0.000002157 0.000003321 0.000002775 0.000001317 0.000003484 0.000000234 -0.000002781 0.000005546 -0.000007431 -0.000003197 -0.000000396 0.000000399 -0.000002544 0.000001807 -0.000000332 -0.000001587 0.000003661 -0.000002764 -0.000002383 0.000006433 0.000003086 0.000000799 0.000006091 -0.000001031 -0.000001625 0.000009504 0.000004611 0.000002778 0.000010086 0.000002625 0.000001297 0.000011310 312.2551999999998 AuxInfo=1/0/N:23,14,21,22,12,13,19,20,9,10,15,17,18,8,11,7,16,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3/rA:47SOOOOCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2;s3s7;s6;s6;s5s7;s9;s10;s12s13;s4s8;s1s4s11;s1;s17;s18;s18;s19;s20;s21s22;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s5;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000271378 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H24O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.2551999999998 0 1 AuxInfo=1/0/N:23,14,21,22,12,13,19,20,9,10,15,17,18,8,11,7,16,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3/rA:47SOOOOCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2;s3s7;s6;s6;s5s7;s9;s10;s12s13;s4s8;s1s4s11;s1;s17;s18;s18;s19;s20;s21s22;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s5;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20754.inp" -scrdir="/scratch/" chk=000271378-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 000271378 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 32 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000221 0.000069 0.076596 0.021611 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.338401e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2150.6184306036 286 660 286 90 90 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.2551999999998 AuxInfo=1/0/N:23,14,21,22,12,13,19,20,9,10,15,17,18,8,11,7,16,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3/rA:47SOOOOCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2;s3s7;s6;s6;s5s7;s9;s10;s12s13;s4s8;s1s4s11;s1;s17;s18;s18;s19;s20;s21s22;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s5;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.320486 0.000000 5.263518 2.374623 0.000000 2.735912 4.138720 3.114667 0.000000 3.194828 3.088969 4.441586 3.751479 0.000000 5.895238 1.505570 1.479862 4.235461 4.309782 0.000000 4.247484 1.476831 2.361353 2.962710 2.409056 2.416983 0.000000 4.719258 2.372949 1.478429 2.516854 3.795728 2.367190 1.550781 0.000000 7.334444 2.464266 2.497809 5.474863 5.531651 1.539034 3.471202 3.211902 0.000000 6.110488 2.492068 2.450557 4.849344 4.758997 1.533436 3.490268 3.619030 2.554843 0.000000 2.848436 2.497961 3.142610 2.475815 1.459569 3.343881 1.543068 2.581758 4.697043 3.874797 0.000000 8.220152 3.006573 3.862101 6.710069 5.994941 2.542739 4.345317 4.518825 1.548383 2.989596 5.468567 0.000000 7.153380 3.030629 3.829975 6.211806 5.295138 2.536929 4.362564 4.816763 2.982719 1.548147 4.784317 2.552035 0.000000 8.391105 3.612191 4.331485 7.125639 6.341845 2.969470 5.035093 5.293089 2.552072 2.557953 5.822523 1.547928 1.548257 0.000000 4.085232 3.756220 2.462458 1.473820 4.242397 3.712697 2.615447 1.530716 4.636020 4.707499 2.950398 6.007141 6.062935 6.679035 0.000000 1.887027 3.828466 3.711397 1.463570 2.464097 4.417048 2.549306 2.906055 5.729280 5.010697 1.547478 6.732036 6.135147 7.150545 2.415711 0.000000 1.930537 5.519749 5.006217 3.025845 4.188518 5.667385 4.789949 5.006639 7.180684 5.466602 3.461383 8.071180 6.595838 7.942422 4.439100 2.914281 0.000000 2.856268 6.860161 5.983425 3.741638 5.612263 6.844743 6.057581 6.009696 8.310356 6.631860 4.829546 9.313790 7.855250 9.168708 5.150324 3.986043 1.510554 0.000000 3.865438 8.020289 7.253365 5.147187 6.608647 8.010754 7.313546 7.365671 9.499882 7.613780 5.998398 10.409433 8.725016 10.116724 6.562228 5.264389 2.544476 1.417468 0.000000 3.441346 7.191426 5.940227 3.504328 6.231894 7.044206 6.256540 5.883290 8.400339 7.033435 5.258804 9.577479 8.405964 9.579629 4.755358 4.160536 2.541699 1.420125 2.446026 0.000000 5.034364 9.271721 8.289565 6.098974 7.935503 9.165238 8.515655 8.409252 10.612808 8.784603 7.265359 11.600236 9.957388 11.311018 7.456085 6.391766 3.845284 2.459347 1.414490 2.826937 0.000000 4.712827 8.559966 7.163754 4.789486 7.620438 8.328602 7.622460 7.142008 9.636059 8.281466 6.663225 10.854890 9.673940 10.828205 5.923748 5.513948 3.838658 2.455934 2.822463 1.410401 2.446393 0.000000 5.387138 9.513160 8.253193 5.954685 8.380571 9.308646 8.653415 8.315215 10.676691 9.084262 7.553037 11.805386 10.389207 11.638341 7.186710 6.499739 4.352903 2.842494 2.449241 2.451481 1.413011 1.416517 0.000000 4.657089 2.088730 3.313003 3.614550 2.459102 3.266579 1.104306 2.228059 4.009728 4.438798 2.164334 4.736135 5.106977 5.624259 3.154674 2.974809 5.546372 6.806662 8.059135 6.979266 9.258460 8.331111 9.381544 0.000000 5.681405 2.794347 2.128222 3.438355 4.524847 2.776664 2.191701 1.111014 3.074197 4.230215 3.503875 4.403878 5.275557 5.447776 2.161201 3.812954 6.093975 7.054019 8.428612 6.825992 9.432528 8.028272 9.259159 2.436148 0.000000 7.866931 3.413588 2.704463 5.807619 6.402868 2.153213 4.280370 3.694322 1.107738 2.817933 5.415895 2.191228 3.387122 2.831944 4.930691 6.299606 7.508470 8.503484 9.678216 8.491760 10.702250 9.637642 10.686284 4.918594 3.551749 0.000000 7.435463 2.664709 2.746454 5.447593 5.577443 2.173809 3.354356 2.974822 1.105975 3.502695 4.786226 2.198986 3.981856 3.517200 4.396446 5.687451 7.527530 8.637837 9.904272 8.617346 10.996735 9.848737 10.974526 3.644083 2.475308 1.788547 0.000000 5.234696 2.699725 2.670135 4.326621 4.193920 2.161796 3.379837 3.676302 3.498684 1.104931 3.306801 3.983784 2.202042 3.522767 4.519168 4.386571 4.469398 5.672909 6.595260 6.210563 7.807465 7.480123 8.199342 4.397856 4.512811 3.814147 4.318396 0.000000 6.695800 3.434735 2.656018 5.195796 5.723934 2.150701 4.293461 4.059796 2.825470 1.107644 4.693085 3.405566 2.194042 2.848418 4.993807 5.626625 5.826362 6.807904 7.763789 7.088188 8.822799 8.229331 9.033578 5.282493 4.614478 2.636201 3.821875 1.785322 0.000000 3.017416 2.597304 2.976002 2.716507 2.136378 3.091062 2.173036 2.956389 4.591616 3.190664 1.109520 5.307631 4.158709 5.377477 3.358982 2.168829 2.976457 4.403625 5.487949 4.985909 6.791440 6.387710 7.177424 3.050543 3.988311 5.194269 4.928068 2.410020 3.963115 0.000000 9.243034 3.999000 4.672617 7.597856 6.995588 3.499314 5.250814 5.283556 2.185029 3.994117 6.476812 1.106602 3.516250 2.196172 6.758885 7.685846 9.117858 10.326044 11.444606 10.518365 12.606670 11.767261 12.757007 5.535460 4.977934 2.515343 2.539219 5.032805 4.233155 6.372337 0.000000 7.968499 2.677815 4.182688 6.707215 5.424851 2.813910 4.030724 4.539331 2.173306 3.388970 5.145172 1.106953 2.823824 2.181785 6.064168 6.499093 8.033752 9.367854 10.459947 9.709092 11.712221 11.041900 11.979360 4.223624 4.424219 3.093965 2.498734 4.199671 4.073853 5.123990 1.783971 0.000000 6.822539 2.708736 4.155002 6.193383 4.611766 2.811231 4.053184 4.849591 3.386484 2.172076 4.385479 2.823893 1.107060 2.180938 6.124783 5.858300 6.492994 7.864895 8.721380 8.514151 10.026705 9.841988 10.535605 4.652748 5.324190 4.061559 4.204352 2.496171 3.094771 3.874451 3.836949 2.644447 0.000000 7.576643 4.030447 4.627669 6.835939 5.953047 3.492376 5.275964 5.716634 3.985873 2.183585 5.473801 3.515418 1.106467 2.195340 6.844343 6.778815 6.793069 7.988789 8.710956 8.638627 9.918894 9.850367 10.440873 6.073907 6.262180 4.211001 5.029120 2.546438 2.513483 4.692208 4.363840 3.836755 1.783379 0.000000 9.161153 4.367743 5.385635 8.085891 6.906730 3.973311 5.836972 6.258265 3.512189 3.515836 6.579052 2.189503 2.188997 1.106795 7.677130 7.987673 8.752296 10.026931 10.913746 10.524549 12.143178 11.789567 12.548541 6.319310 6.381573 3.844211 4.360811 4.363998 3.858210 6.150362 2.539633 2.505341 2.502491 2.537451 0.000000 8.918770 4.360372 4.526203 7.460094 7.157327 3.382417 5.684817 5.676239 2.832760 2.840892 6.471030 2.184243 2.184798 1.110195 6.970253 7.682006 8.291030 9.400004 10.332229 9.727000 11.446399 10.898092 11.708170 6.365013 5.811482 2.661640 3.847951 3.858676 2.682814 5.946731 2.509261 3.095828 3.095412 2.508692 1.781081 0.000000 4.792394 4.433982 2.584286 2.058923 5.251404 4.024439 3.520032 2.169581 4.812823 4.915596 3.882820 6.290987 6.369355 6.903458 1.101477 3.332275 4.811557 5.287374 6.683724 4.681193 7.434889 5.698046 7.014964 4.144927 2.614986 4.857796 4.627700 4.804781 4.956176 4.074119 6.966903 6.528681 6.610203 7.088334 7.960634 7.021920 0.000000 4.381576 4.339908 3.399328 2.119340 4.511134 4.522814 3.045852 2.164931 5.281229 5.660816 3.455564 6.620558 6.927988 7.457538 1.111259 2.722253 5.114361 5.759925 7.168819 5.272473 8.009388 6.364549 7.665064 3.207927 2.374280 5.649062 4.833548 5.508109 6.010140 4.116162 7.300295 6.570876 6.894775 7.773666 8.416659 7.808845 1.805855 0.000000 2.409294 4.265288 4.349928 2.137335 2.677526 5.032074 2.840162 3.227556 6.184275 5.835576 2.195325 7.180094 6.885268 7.781106 2.677322 1.111706 3.860144 4.796296 6.046922 4.836247 7.100114 6.098385 7.125727 2.852437 3.886727 6.825144 5.954056 5.319292 6.494950 3.096454 8.068487 6.845339 6.527247 7.617394 8.586422 8.370345 3.685203 2.511367 0.000000 2.649370 3.965351 5.101411 3.948477 0.996807 5.067216 3.273611 4.526585 6.383611 5.321263 1.993681 6.847586 5.874968 7.054035 4.732616 2.576687 3.727735 5.122044 5.983738 5.887975 7.322126 7.240159 7.872839 3.400002 5.345535 7.200241 6.494917 4.591476 6.243120 2.413924 7.879039 6.309125 5.197269 6.397798 7.600847 7.841190 5.703318 5.011838 2.855228 0.000000 2.451334 4.740299 3.975678 2.421844 4.027943 4.699728 4.101304 4.142287 6.191855 4.520068 2.992076 7.149445 5.764687 7.041882 3.684621 2.641280 1.102211 2.170204 3.343609 2.780146 4.537313 4.134322 4.855429 4.987689 5.241585 6.456149 6.570428 3.586896 4.811638 2.368906 8.171739 7.203525 5.779031 6.017326 7.912506 7.329244 3.973327 4.519859 3.713843 3.823843 0.000000 2.479397 5.699400 5.507897 3.942658 4.231036 5.918724 5.177944 5.626218 7.456642 5.495555 3.768459 8.164374 6.426691 7.873296 5.291061 3.590924 1.100863 2.180817 2.663978 3.463678 4.072812 4.631176 4.878195 5.930670 6.728419 7.831727 7.906224 4.418719 5.922688 3.124606 9.245881 8.080210 6.249170 6.491670 8.584317 8.268106 5.719722 5.997774 4.532380 3.647063 1.805986 0.000000 4.053794 8.073193 7.578741 5.674091 6.511952 8.153506 7.484896 7.735765 9.672911 7.626629 6.085509 10.440640 8.582705 10.044064 7.105363 5.566949 2.752062 2.179769 1.097290 3.441169 2.179028 3.919751 3.441962 8.218903 8.828026 9.914662 10.141745 6.555505 7.854989 5.503184 11.506664 10.434645 8.503071 8.484088 10.756862 10.315543 7.330643 7.742780 6.375628 5.802715 3.632285 2.414083 0.000000 3.279891 6.527550 5.157463 2.618435 5.793120 6.366426 5.510961 4.984636 7.649278 6.556375 4.696971 8.907328 7.989808 9.054483 3.752143 3.514272 2.729439 2.171016 3.433198 1.096263 3.923014 2.186431 3.450534 6.203775 5.864747 7.743870 7.772087 5.842494 6.621975 4.559862 9.805431 9.044271 8.110995 8.345713 10.037538 9.208093 3.644431 4.234879 4.129345 5.603010 2.643543 3.796334 4.338254 0.000000 5.903388 10.173674 9.271411 7.151324 8.751076 10.079793 9.472031 9.433430 11.541750 9.601028 8.172648 12.467344 10.698408 12.092284 8.524357 7.365768 4.721567 3.449744 2.178645 3.922844 1.095914 3.441285 2.179340 10.214029 10.472818 11.630438 11.970503 8.596864 9.634392 7.657294 13.487497 12.572399 10.754554 10.576251 12.881591 12.223069 8.515102 9.084470 8.071988 8.075258 5.463870 4.758211 2.506059 5.018886 0.000000 5.414358 9.001350 7.422909 5.083381 8.242371 8.698436 8.010577 7.350240 9.906766 8.774317 7.207323 11.215351 10.229774 11.283536 6.022828 5.977210 4.715010 3.447487 3.918508 2.174828 3.439496 1.096047 2.180457 8.683913 8.134490 9.841798 10.042260 8.066881 8.654521 7.016679 12.068661 11.448007 10.450999 10.465603 12.288028 11.301226 5.657775 6.368442 6.458207 7.946583 4.865871 5.595493 5.015797 2.519651 4.347267 0.000000 6.432738 10.562102 9.213128 6.931206 9.459543 10.310425 9.690948 9.283508 11.645640 10.084391 8.623402 12.804788 11.404915 12.632207 8.101992 7.531324 5.448787 3.938395 3.443182 3.444246 2.180147 2.183641 1.095901 10.411213 10.193466 11.603960 11.933744 9.222503 9.975447 8.259183 13.736153 13.011816 11.587024 11.434555 13.554505 12.656012 7.855580 8.539350 8.111368 8.948707 5.929841 5.954485 4.347792 4.357871 2.512556 2.513336 0.000000 C18H24O4S 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 0 312.2551999999998 AuxInfo=1/0/N:23,14,21,22,12,13,19,20,9,10,15,17,18,8,11,7,16,6,5,4,3,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,13.3/rA:47SOOOOCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s3;s2;s3s7;s6;s6;s5s7;s9;s10;s12s13;s4s8;s1s4s11;s1;s17;s18;s18;s19;s20;s21s22;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s5;s17;s17;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4631894 0.1106020 0.1061979 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 90654 LenC2= 15230 LenP2D= 46709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 1.04D-03 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 273 273 273 273 273 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1397.48502802241 -1397.56390604249 -0.078878020074 -1397.85493827420 -0.291032231709 -1397.86713822701 -0.012199952811 -1397.87763624499 -0.010498017979 -1397.87818293855 -0.000546693561 -1397.87821668387 -0.000033745322 -1397.87822334704 -0.000006663173 -1397.87819096917 0.000032377875 -1397.87819160279 -0.000000633618 -1397.87819151056 0.000000092224 -1397.87819169700 -0.000000186441 -1397.87819170191 -0.000000004911 -1397.87819170234 -0.000000000428 -1397.87819170236 -0.000000000022 -1397.87819170248 -0.000000000113 -1397.87819170 16 1.391835494547e+03 -7.580002780943e+03 2.639670664090e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290109. IVT= 267940 IEndB= 267940 NGot= 939524096 MDV= 97053796 LenX= 97053796 LenY= 96971559 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036042. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 3.25D+02 5.25D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 6.67D+01 1.48D+00. 141 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 2.86D-01 7.41D-02. 141 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 6.57D-05 6.01D-04. 85 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 1.34D-08 1.07D-05. 6 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 1.15D-12 8.34D-08. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 6.49D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 658 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.548 22.184 183.341 1.727 -8.729 198.838 407.074 56.504 321.694 4.067 -10.799 376.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5447.200S 2018-03-16T01:34:43.000+01:00 -88.08792 -18.78897 -18.77631 -18.76812 -18.76252 -9.99967 -9.98795 -9.97200 -9.96662 -9.96614 -9.96188 -9.93189 -9.91655 -9.90537 -9.90503 -9.90452 -9.90353 -9.89915 -9.89451 -9.89385 -9.88961 -9.88895 -9.88886 -7.68860 -5.71192 -5.70714 -5.69787 -0.98891 -0.96179 -0.93502 -0.89875 -0.77804 -0.76176 -0.73750 -0.71972 -0.70290 -0.67335 -0.67150 -0.66038 -0.65264 -0.61450 -0.59037 -0.56501 -0.55242 -0.54401 -0.53925 -0.52835 -0.51224 -0.49224 -0.47865 -0.46824 -0.45670 -0.45155 -0.44110 -0.42240 -0.42027 -0.41090 -0.40585 -0.40355 -0.39818 -0.39272 -0.38263 -0.37679 -0.37059 -0.36774 -0.35984 -0.35724 -0.34885 -0.34168 -0.33750 -0.33179 -0.32242 -0.31193 -0.30667 -0.30283 -0.30076 -0.29566 -0.29182 -0.28623 -0.27833 -0.27496 -0.27298 -0.26721 -0.24059 -0.22503 -0.22402 -0.22291 -0.21728 -0.20960 -0.20116 -0.04871 -0.03536 -0.00657 0.00884 0.03295 0.04752 0.05524 0.05538 0.07416 0.08725 0.09211 0.09823 0.10243 0.10759 0.11125 0.11285 0.11476 0.11833 0.12706 0.12812 0.13411 0.13514 0.14028 0.14136 0.14541 0.14692 0.15989 0.16175 0.16586 0.16716 0.17337 0.17629 0.18204 0.18428 0.19154 0.19430 0.19702 0.19831 0.20561 0.21197 0.21698 0.22070 0.22461 0.22814 0.23282 0.23608 0.24026 0.25205 0.25991 0.26525 0.27196 0.28114 0.29051 0.29601 0.29854 0.30483 0.30876 0.31373 0.31671 0.31792 0.32578 0.33587 0.33889 0.34495 0.35269 0.35364 0.36001 0.36303 0.36589 0.36998 0.37274 0.37875 0.38385 0.39054 0.40196 0.40580 0.40910 0.41541 0.41881 0.42177 0.43280 0.43788 0.44076 0.44353 0.44771 0.45222 0.46597 0.46782 0.47650 0.48496 0.49332 0.49915 0.50492 0.50805 0.51283 0.52548 0.54977 0.57017 0.59405 0.60832 0.61373 0.61703 0.62735 0.65588 0.66345 0.67135 0.68024 0.69663 0.71942 0.72413 0.73195 0.75083 0.78040 0.78686 0.82349 0.82890 0.83685 0.84391 0.86345 0.88379 0.89355 0.91504 0.92018 0.92341 0.93895 0.94146 0.95793 0.97018 0.97275 0.98056 0.99405 1.00011 1.00900 1.01746 1.02473 1.03877 1.04689 1.06105 1.07127 1.07747 1.11082 1.11549 1.12383 1.13463 1.13623 1.14769 1.15611 1.17489 1.18156 1.18766 1.20164 1.21121 1.23560 1.25767 1.27732 1.29148 1.31067 1.34562 1.35342 1.37409 1.39246 1.44078 1.45629 1.46692 1.49062 1.70374 1.74105 1.82468 1.87744 5.16201 5.17546 5.25957 7.45258 22.30715 22.39506 22.45607 22.52816 22.54145 22.55709 22.56470 22.58209 22.61115 22.61599 22.62737 22.63316 22.66454 22.66909 22.67186 22.68578 22.69581 22.78033 41.50809 41.52704 41.58719 41.60521 191.69697 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 S O O O O 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 0.193957 -0.287214 -0.284596 -0.209985 -0.426798 0.358815 -0.136571 -0.082299 -0.448421 -0.466064 0.001328 -0.387286 -0.388417 -0.391042 -0.372409 -0.512674 -0.826628 0.539072 -0.430881 -0.353119 -0.217306 -0.218014 -0.240018 0.266144 0.216417 0.211306 0.204857 0.207463 0.213215 0.233260 0.195984 0.224947 0.227301 0.197037 0.204630 0.188397 0.251974 0.196088 0.271503 0.340068 0.297154 0.260422 0.230152 0.271556 0.225272 0.223820 0.227600 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 S O O O O C C C C C C C C C C C C C C C C C C 0.193957 -0.287214 -0.284596 -0.209985 -0.086729 0.358815 0.129573 0.134118 -0.032257 -0.045386 0.234588 0.033645 0.035922 0.001985 0.075654 -0.241171 -0.269053 0.539072 -0.200729 -0.081563 0.007966 0.005806 -0.012418 0.00000 -2.79728759e-01 2.38850841e-01 6.81416763e-01 2.78548008e+02 2.21839030e+01 1.83340712e+02 1.72720101e+00 -8.72906729e+00 1.98837608e+02 -11.1875 -4.6149 -0.0022 -0.0019 -0.0017 6.0515 17.6088 20.2588 33.8502 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8052 20.1006 33.7997 42.8221 62.8531 73.7902 79.4059 104.6972 134.3870 163.1548 182.3633 200.7845 226.0647 259.3237 271.1195 284.6254 294.4448 330.2315 342.6499 357.5569 367.2717 404.6605 409.3275 424.8594 441.4814 445.0526 461.4220 467.4805 478.6743 501.2389 515.3723 554.7258 613.1683 629.2330 631.1492 638.3076 704.3024 705.6401 726.8800 768.7899 771.8681 798.5435 802.1621 803.9977 828.2903 849.4449 856.2199 871.1426 876.5159 888.4127 896.2838 910.4317 927.0212 933.0737 947.8098 958.4376 980.5304 980.8454 989.4713 998.3635 1024.7355 1027.0106 1032.0410 1042.2607 1056.2505 1065.0998 1067.5142 1078.4105 1087.2043 1093.2935 1116.2675 1139.4724 1153.9545 1159.3557 1172.5018 1188.8167 1203.0450 1215.5348 1221.6816 1228.2720 1234.9706 1242.1268 1244.7120 1253.8288 1265.1521 1269.8032 1276.4137 1292.0749 1306.6748 1318.2211 1322.6215 1326.5420 1329.4763 1334.7973 1338.1026 1340.4703 1358.0954 1365.7280 1382.3150 1385.1722 1439.2730 1441.7077 1444.6048 1450.2846 1456.6767 1460.1991 1467.7109 1477.1660 1482.9178 1593.4552 1613.0459 2950.4901 2965.4855 2968.6777 2970.3327 2985.2248 2989.3164 2990.7706 2991.7018 2995.2764 3034.3690 3036.1833 3043.6620 3050.7543 3052.0608 3057.5600 3065.8770 3096.5269 3112.8801 3117.0761 3124.7662 3136.8988 3147.4978 3162.6986 3462.5659 5.1525 4.5384 3.8638 5.0954 3.9724 5.4083 4.1206 5.3294 3.8600 4.1863 4.2726 5.8022 3.2553 4.7549 2.5194 2.7774 3.6762 2.5954 2.5424 7.2396 2.9466 2.8297 4.6031 3.0807 2.4775 2.8053 1.8422 2.5125 2.6837 3.6904 2.6075 5.5620 5.8181 4.4802 3.8135 5.3399 1.8804 5.6162 5.9054 1.9128 1.5134 3.2231 2.8384 4.3196 3.2922 3.1303 1.2535 1.7985 1.6697 4.0963 2.5358 2.2503 1.4272 1.4907 3.4591 3.8449 2.5943 1.6501 6.0852 1.3271 3.5107 2.2123 3.5722 1.9859 4.0591 2.4237 1.4280 1.5780 3.5835 1.4983 1.8319 1.6991 2.3007 1.0893 1.0504 1.1174 1.1989 1.1751 2.8967 1.5595 1.3948 1.2384 1.3131 1.2975 1.3391 1.2598 1.3722 1.2668 1.2182 1.5981 1.4996 1.3171 1.2643 1.4696 1.4506 1.4541 1.4797 1.3189 1.5282 8.1619 1.7722 1.0940 1.0919 1.2544 1.0990 1.0849 1.0869 1.0891 2.3084 6.0949 5.9997 1.0747 1.0636 1.0800 1.0806 1.0595 1.0661 1.0788 1.0616 1.0636 1.0959 1.0575 1.1008 1.1017 1.0868 1.1027 1.1022 1.0951 1.1068 1.0874 1.0869 1.0919 1.0964 1.1017 1.0648 0.0008 0.0011 0.0026 0.0055 0.0092 0.0174 0.0153 0.0344 0.0411 0.0657 0.0837 0.1378 0.0980 0.1884 0.1091 0.1326 0.1878 0.1668 0.1759 0.5453 0.2342 0.2730 0.4544 0.3276 0.2845 0.3274 0.2311 0.3235 0.3623 0.5463 0.4081 1.0084 1.2888 1.0451 0.8950 1.2819 0.5496 1.6476 1.8383 0.6661 0.5313 1.2109 1.0761 1.6452 1.3308 1.3308 0.5414 0.8042 0.7558 1.9049 1.2002 1.0990 0.7226 0.7647 1.8309 2.0809 1.4696 0.9353 3.5102 0.7793 2.1720 1.3748 2.2417 1.2710 2.6682 1.6200 0.9588 1.0813 2.4956 1.0552 1.3449 1.2998 1.8051 0.8626 0.8508 0.9305 1.0224 1.0230 2.5472 1.3862 1.2534 1.1258 1.1986 1.2018 1.2628 1.1968 1.3172 1.2461 1.2255 1.6362 1.5456 1.3656 1.3166 1.5427 1.5303 1.5395 1.6080 1.4494 1.7205 9.2268 2.1630 1.3397 1.3425 1.5545 1.3739 1.3629 1.3795 1.4001 2.9908 9.1180 9.1975 5.5125 5.5111 5.6081 5.6171 5.5629 5.6128 5.6855 5.5980 5.6223 5.9451 5.7436 6.0084 6.0411 5.9647 6.0739 6.1041 6.1867 6.3188 6.2247 6.2529 6.3302 6.3997 6.4925 7.5217 0.0864 0.0192 0.0688 0.7763 1.0505 0.2176 1.1883 0.5324 1.1431 0.9962 1.1086 4.8368 2.3301 5.5342 7.3388 2.7677 0.8669 11.7034 3.3582 0.9761 8.6608 0.4581 1.1837 0.3838 5.9068 9.6499 77.0241 30.4058 39.0728 7.1611 0.7635 16.5971 4.6715 23.2843 15.3622 8.1907 34.8919 26.7269 4.3309 38.6955 2.3457 56.1242 20.5132 11.0080 23.6906 15.9902 0.3656 10.5834 9.5268 4.9407 40.5711 17.5929 3.3918 8.7069 7.4168 47.5447 39.9745 13.6418 0.0869 0.1122 76.3441 7.2211 39.6393 3.2553 49.8928 119.1191 34.4573 7.3168 71.3448 0.7815 12.9190 3.1602 15.7968 1.2806 0.1690 2.4886 2.9475 23.2298 7.6859 24.4451 19.0104 11.8363 9.9901 19.2839 32.3144 22.3485 4.6985 23.0722 16.9968 6.4080 1.6154 13.9104 0.8780 3.8918 1.2285 0.6426 25.1156 5.6556 12.4604 0.2180 7.1831 9.0358 9.2607 11.5965 3.5672 11.2946 17.2549 9.2374 16.9292 0.5892 3.9312 6.7176 41.8432 46.1191 60.2972 15.3205 30.5836 28.4911 64.8451 15.1744 68.7050 12.7748 49.4386 7.1458 28.7445 27.6174 77.8576 8.1836 1.4282 8.3257 0.9232 17.3801 28.3822 30.9761 21.4566 16 8 8 8 8 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 0.00 -0.06 0.00 0.02 0.00 0.01 0.05 -0.07 0.02 0.00 -0.11 0.01 -0.01 -0.08 0.00 0.07 0.00 0.01 -0.01 -0.05 0.00 0.00 -0.07 0.00 0.06 0.06 -0.01 0.15 -0.01 0.02 0.00 -0.07 0.00 0.09 0.14 -0.02 0.18 0.07 0.01 0.17 0.14 0.00 -0.01 -0.12 0.00 0.00 -0.09 0.00 -0.07 -0.05 -0.02 -0.09 0.02 -0.01 -0.11 0.05 -0.02 -0.10 0.05 -0.01 -0.14 0.11 -0.01 -0.12 0.12 0.00 -0.14 0.15 0.00 -0.04 -0.03 -0.02 -0.02 -0.06 -0.01 0.09 0.05 0.00 0.00 0.06 -0.03 0.15 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