Gaussian 09 GINC-KIMIK2023 CBGUSER 000278086 EM64L-G09RevD.01 25-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 240.21399999999988 0 1 AuxInfo=1/0/N:20,18,9,19,17,16,13,10,8,4,15,12,11,5,3,14,2,1,7,6/CRV:11.3,12.3,13.3,16.3,19.3,20.3/rA:52CCCCCC3C3CCCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s2;s8;s6;s7;s10;s11;s12s14;s13;s16;s14;s17;s19;s1;s2;s3;s3;s4;s4;s5;s5;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s16;s16;s15;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7918.inp" -scrdir="/scratch/" chk=000278086.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 000278086 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 21 5 9 22 6 23 24 8 25 26 7 27 28 7 11 12 10 29 30 31 32 33 13 34 35 14 36 15 37 16 38 39 15 18 42 17 40 41 19 43 44 45 46 47 20 48 49 50 51 52 1.5498 1.5409 1.5406 1.1197 1.5435 1.5316 1.1191 1.5041 1.111 1.1086 1.5343 1.1078 1.1073 1.5036 1.1106 1.1087 1.4081 1.4029 1.4035 1.5347 1.1079 1.1071 1.0946 1.0959 1.0969 1.5347 1.107 1.1071 1.401 1.0875 1.3946 1.0889 1.5347 1.1071 1.1071 1.4035 1.4954 1.0868 1.5345 1.1071 1.1071 1.5352 1.1069 1.1069 1.0998 1.0976 1.0978 1.5271 1.1076 1.1076 1.0959 1.0957 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 2 2 2 3 3 4 1 1 1 5 5 9 1 1 1 6 6 23 1 1 1 8 8 25 2 2 2 7 7 27 3 3 7 5 5 6 4 4 4 10 10 29 2 2 2 31 31 32 8 8 8 13 13 34 6 6 14 7 7 15 10 10 10 16 16 38 11 11 15 12 12 14 13 13 13 17 17 40 16 16 16 19 19 43 14 14 14 45 45 46 17 17 17 20 20 48 19 19 19 50 50 51 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 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 21 4 21 21 5 9 22 9 22 22 6 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 7 11 11 6 12 12 10 29 30 29 30 30 31 32 33 32 33 33 13 34 35 34 35 35 14 36 36 15 37 37 16 38 39 38 39 39 15 18 18 14 42 42 17 40 41 40 41 41 19 43 44 43 44 44 45 46 47 46 47 47 20 48 49 48 49 49 50 51 52 51 52 52 110.5547 112.562 107.3587 110.2918 107.6609 108.2201 108.711 113.2923 107.8838 110.8644 108.0004 107.9155 113.0646 109.9076 109.3661 108.4693 110.0878 105.679 112.2353 109.9101 109.5018 109.903 109.4229 105.654 113.7852 109.3497 109.2991 108.4606 110.0579 105.5576 121.7633 118.5358 119.687 121.8935 118.8996 119.1939 111.4333 109.8361 109.9065 109.8342 109.8613 105.8161 111.3139 111.3526 111.3944 107.6719 107.2493 107.6533 111.4233 109.8818 109.8953 109.8576 109.8517 105.7766 120.8106 119.6291 119.5602 120.9595 119.702 119.3385 111.4492 109.878 109.881 109.85 109.8511 105.7753 119.3682 120.2577 120.3702 119.9808 119.8604 120.1588 111.4383 109.8636 109.8613 109.8693 109.8676 105.7858 111.4974 109.9594 109.9612 109.7786 109.7793 105.7024 110.5782 112.3301 112.181 107.2226 107.25 106.9955 111.7197 109.8546 109.8557 109.7047 109.7055 105.8306 111.6061 111.1892 111.6074 107.4223 107.3639 107.4233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 3 3 3 4 4 4 21 21 21 2 2 2 4 4 4 21 21 21 2 2 2 3 3 3 21 21 21 1 1 1 9 9 9 22 22 22 1 1 1 5 5 5 22 22 22 1 1 23 23 24 24 1 1 1 25 25 25 26 26 26 2 2 27 27 28 28 3 3 11 11 3 3 7 7 5 5 6 6 4 4 4 29 29 29 30 30 30 8 8 8 34 34 34 35 35 35 6 6 36 36 7 7 37 37 10 10 10 38 38 38 39 39 39 11 11 18 18 11 11 11 15 15 15 13 13 13 40 40 40 41 41 41 16 16 16 43 43 43 44 44 44 17 17 17 48 48 48 49 49 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 5 9 22 5 9 22 5 9 22 6 23 24 6 23 24 6 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 31 32 33 31 32 33 31 32 33 7 11 7 11 7 11 10 29 30 10 29 30 10 29 30 6 12 6 12 6 12 5 12 5 12 14 36 14 36 15 37 15 37 13 34 35 13 34 35 13 34 35 16 38 39 16 38 39 16 38 39 15 18 15 18 14 42 14 42 17 40 41 17 40 41 17 40 41 12 42 12 42 45 46 47 45 46 47 19 43 44 19 43 44 19 43 44 20 48 49 20 48 49 20 48 49 50 51 52 50 51 52 50 51 52 62.6665 -61.0586 179.5464 -173.4938 62.7811 -56.6139 -54.5068 -178.2319 62.3731 -47.4664 73.8931 -170.5154 -172.6031 -51.2436 64.348 69.5204 -169.1201 -53.5286 70.0601 -52.5709 -168.2111 -165.9546 71.4144 -44.2258 -48.4228 -171.0538 73.3059 -47.4275 74.0079 -170.8945 77.7336 -160.831 -45.7334 -164.2328 -42.7974 72.3002 -171.8848 -51.7259 68.4641 65.5773 -174.2638 -54.0738 -52.508 67.651 -172.159 17.4711 -163.8911 -104.6969 73.941 140.1192 -41.2429 179.5894 -58.4652 57.5612 -57.7756 64.1698 -179.8038 57.8155 179.7609 -64.2127 18.4475 -162.8715 -103.4813 75.1998 141.5008 -39.8181 -2.687 178.6357 178.6905 0.0132 -178.6642 1.3615 0.0026 -179.9717 -178.7243 1.2861 -0.0071 -179.9967 179.9908 57.9911 -58.0076 58.0443 -63.9554 -179.9541 -57.9549 -179.9546 64.0468 179.9994 57.9943 -57.9922 -57.9869 -179.9919 64.0216 57.9725 -64.0325 179.981 -0.0246 -179.3036 179.9498 0.6707 -0.0149 179.9529 179.9747 -0.0575 179.9997 57.9875 -57.9919 -57.9791 -179.9912 64.0293 57.974 -64.0382 179.9824 0.0305 -179.9372 179.3087 -0.6589 86.403 -153.8537 -33.2758 -92.8688 26.8745 147.4524 179.9989 57.9958 -57.996 -57.9923 -179.9953 64.0128 57.9941 -64.0089 179.9992 -179.9973 -58.0108 58.0143 -57.89 64.0966 -179.8783 57.8926 179.8791 -64.0957 60.0719 -179.9994 -60.0685 -62.0007 57.928 177.8588 -177.8534 -57.9248 62.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 312 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17020 NPrTT= 83952 LenC2= 13169 LenP2D= 40667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.04D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 312 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00193 0.00300 0.00307 0.00309 0.00314 0.00338 0.00351 0.00402 0.00442 0.00558 0.00806 0.01093 0.01299 0.01541 0.01614 0.02057 0.02066 0.02089 0.02092 0.02114 0.02626 0.03121 0.03276 0.03401 0.03407 0.03409 0.03429 0.03479 0.03487 0.03915 0.04143 0.04485 0.04722 0.04752 0.04767 0.04768 0.04771 0.04780 0.04804 0.04904 0.05104 0.05368 0.05479 0.05499 0.05557 0.05570 0.05746 0.06229 0.07149 0.07236 0.08344 0.08405 0.08430 0.08435 0.08447 0.08455 0.08715 0.09250 0.09593 0.09712 0.09751 0.12212 0.12255 0.12277 0.12284 0.12293 0.12314 0.12579 0.12824 0.15736 0.15821 0.15988 0.15999 0.16000 0.16000 0.16000 0.16000 0.16005 0.16018 0.16027 0.16106 0.16332 0.17559 0.19267 0.21708 0.21885 0.21902 0.21909 0.21932 0.21956 0.22447 0.23384 0.24025 0.24370 0.24682 0.24997 0.27512 0.27699 0.28475 0.28793 0.28945 0.28988 0.28994 0.29010 0.29096 0.29412 0.29574 0.31148 0.31253 0.31578 0.31633 0.31919 0.32512 0.32567 0.32732 0.32748 0.32796 0.32853 0.32858 0.32884 0.32904 0.32906 0.32911 0.32913 0.32915 0.32917 0.32926 0.32927 0.32990 0.33098 0.33721 0.33767 0.33937 0.33973 0.34136 0.34141 0.34156 0.34209 0.34353 0.34835 0.35006 0.35168 0.36601 0.39821 0.41476 0.44036 0.45166 0.45461 0.49081 RFO step: Lambda=-4.89171296D-08. 1 2 3 0.00430658 0.00001082 0.00000000 0.00000814 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 2.94874 2.92800 2.92788 2.10364 2.92908 2.92496 2.09524 2.88437 2.10009 2.09453 2.92104 2.09760 2.09987 2.88370 2.09930 2.09410 2.68830 2.67881 2.67778 2.92103 2.09559 2.09870 2.09006 2.08887 2.08822 2.92011 2.09845 2.09816 2.67402 2.07696 2.66413 2.07478 2.92068 2.09818 2.09801 2.68165 2.87208 2.07327 2.92045 2.09836 2.09808 2.92146 2.09831 2.09810 2.09341 2.08718 2.08761 2.91809 2.09616 2.09636 2.09109 2.08944 2.09095 1.92751 1.99861 1.85108 1.92672 1.88070 1.87331 1.89192 1.98434 1.88413 1.94366 1.87344 1.88234 1.99605 1.89840 1.90907 1.89914 1.91286 1.84194 2.00793 1.91321 1.88730 1.90782 1.89437 1.84615 1.98011 1.89485 1.92126 1.89814 1.91286 1.85198 2.11544 2.08674 2.08057 2.11521 2.09751 2.07022 1.96879 1.91943 1.90883 1.90104 1.90664 1.85565 1.92547 1.95197 1.94701 1.87624 1.87383 1.88609 1.98007 1.90651 1.90527 1.90646 1.90819 1.85305 2.13632 2.07072 2.07615 2.12150 2.07636 2.08532 1.97782 1.90779 1.90650 1.90676 1.90715 1.85372 2.05549 2.11443 2.11311 2.10216 2.09322 2.08780 1.97958 1.90654 1.90639 1.90625 1.90718 1.85368 1.97826 1.90873 1.90782 1.90552 1.90566 1.85371 1.94019 1.94536 1.94733 1.87148 1.87126 1.88460 1.97247 1.90483 1.90468 1.91217 1.91172 1.85420 1.93699 1.94733 1.93634 1.88127 1.87768 1.88144 1.09589 -1.07562 3.12000 -2.99947 1.11221 -0.97535 -0.93713 -3.10864 1.08698 -0.78092 1.34588 -2.93369 -3.00891 -0.88210 1.12151 1.23360 -2.92278 -0.91916 1.03245 -1.12558 -3.13034 -3.06249 1.06266 -0.94210 -1.01724 3.10792 1.10316 -0.89567 1.21665 -3.04629 1.29985 -2.87102 -0.85078 -2.92671 -0.81439 1.20585 -3.07567 -0.98832 1.12642 1.06416 -3.13167 -1.01694 -0.98709 1.10026 -3.06819 0.26464 -2.90853 -1.86176 1.24826 2.41536 -0.75781 2.99417 -1.16304 0.86860 -1.12814 0.99784 3.02949 0.87761 3.00359 -1.24795 0.39692 -2.76876 -1.71354 1.40395 2.55216 -0.61353 -0.06617 3.09915 3.10688 -0.01098 -3.10967 0.02982 0.00099 3.14048 -3.10788 0.03767 0.01024 -3.12740 3.09590 0.96457 -1.05465 0.95956 -1.17176 3.09220 -1.06049 3.09137 1.07214 3.11505 0.98395 -1.03748 -1.03679 3.11530 1.09387 0.98403 -1.14707 3.11469 0.00988 -3.11363 -3.12961 0.03007 0.00079 -3.13814 3.13840 -0.00052 3.11878 0.98805 -1.03258 -1.03273 3.11972 1.09910 0.98849 -1.14224 3.12031 -0.01069 3.12824 3.11284 -0.03141 1.53266 -2.66366 -0.55524 -1.59025 0.49661 2.60503 3.13054 1.00005 -1.02263 -1.02175 3.13095 1.10826 0.99916 -1.13134 3.12917 3.13104 -1.01989 0.99947 -1.01987 1.11239 3.13174 0.99983 3.13208 -1.13175 1.04298 3.14141 -1.04359 -1.08516 1.01327 3.11146 -3.11258 -1.01416 1.08404 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 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-0.00008 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00004 0.00013 -0.00010 -0.00004 0.00002 -0.00007 0.00004 0.00001 0.00006 -0.00006 -0.00001 0.00001 -0.00004 -0.00008 0.00009 0.00004 0.00006 -0.00001 0.00007 -0.00009 0.00001 -0.00005 -0.00005 -0.00007 0.00016 0.00000 -0.00001 -0.00003 0.00005 0.00005 0.00013 -0.00010 -0.00010 -0.00002 0.00005 0.00004 0.00013 -0.00128 -0.00121 -0.00119 -0.00118 -0.00110 -0.00109 -0.00123 -0.00115 -0.00114 0.00024 -0.00006 -0.00001 0.00006 -0.00024 -0.00019 0.00008 -0.00022 -0.00017 0.00136 0.00147 0.00144 0.00143 0.00154 0.00151 0.00122 0.00133 0.00130 0.00007 -0.00002 0.00012 -0.00010 -0.00019 -0.00006 0.00008 -0.00001 0.00012 0.00123 0.00156 0.00129 0.00162 0.00121 0.00154 0.00076 0.00072 0.00083 0.00094 0.00090 0.00102 0.00085 0.00082 0.00093 -0.00149 -0.00176 -0.00181 -0.00208 -0.00168 -0.00195 0.00017 0.00044 -0.00015 0.00011 -0.00032 -0.00030 0.00000 0.00002 0.00012 0.00018 -0.00014 -0.00008 0.00311 0.00295 0.00297 0.00300 0.00284 0.00286 0.00289 0.00274 0.00276 0.00156 0.00157 0.00161 0.00162 0.00163 0.00167 0.00165 0.00166 0.00170 -0.00009 -0.00002 -0.00011 -0.00003 0.00005 0.00004 -0.00002 -0.00002 0.00183 0.00168 0.00170 0.00173 0.00158 0.00160 0.00171 0.00156 0.00158 0.00007 0.00007 0.00000 0.00000 0.00668 0.00658 0.00661 0.00676 0.00666 0.00668 0.00015 0.00018 0.00027 0.00024 0.00026 0.00035 0.00021 0.00023 0.00032 0.00075 0.00068 0.00065 0.00068 0.00061 0.00057 0.00065 0.00058 0.00054 -0.00160 -0.00169 -0.00167 -0.00157 -0.00165 -0.00163 -0.00146 -0.00155 -0.00153 2.94874 2.92792 2.92786 2.10365 2.92909 2.92507 2.09523 2.88431 2.10007 2.09453 2.92104 2.09758 2.09989 2.88375 2.09928 2.09412 2.68823 2.67889 2.67788 2.92099 2.09558 2.09872 2.09007 2.08887 2.08823 2.92006 2.09845 2.09819 2.67394 2.07697 2.66403 2.07480 2.92061 2.09818 2.09806 2.68177 2.87207 2.07329 2.92041 2.09835 2.09814 2.92137 2.09831 2.09816 2.09342 2.08721 2.08757 2.91806 2.09622 2.09635 2.09109 2.08945 2.09098 1.92740 1.99862 1.85117 1.92667 1.88070 1.87337 1.89211 1.98435 1.88419 1.94354 1.87340 1.88223 1.99583 1.89836 1.90918 1.89933 1.91284 1.84192 2.00801 1.91318 1.88733 1.90802 1.89412 1.84610 1.98030 1.89509 1.92103 1.89799 1.91282 1.85196 2.11537 2.08683 2.08057 2.11541 2.09733 2.07020 1.96869 1.91961 1.90866 1.90096 1.90672 1.85573 1.92535 1.95200 1.94708 1.87622 1.87382 1.88613 1.98006 1.90648 1.90527 1.90660 1.90809 1.85304 2.13636 2.07066 2.07617 2.12153 2.07632 2.08533 1.97785 1.90766 1.90660 1.90681 1.90711 1.85370 2.05546 2.11454 2.11304 2.10216 2.09323 2.08779 1.97954 1.90656 1.90643 1.90638 1.90708 1.85364 1.97828 1.90865 1.90786 1.90554 1.90572 1.85366 1.94018 1.94537 1.94728 1.87141 1.87135 1.88464 1.97253 1.90482 1.90475 1.91208 1.91174 1.85415 1.93694 1.94727 1.93650 1.88127 1.87767 1.88140 1.09594 -1.07557 3.12013 -2.99956 1.11211 -0.97536 -0.93709 -3.10860 1.08711 -0.78220 1.34468 -2.93488 -3.01008 -0.88320 1.12043 1.23237 -2.92393 -0.92030 1.03269 -1.12564 -3.13035 -3.06243 1.06242 -0.94229 -1.01716 3.10769 1.10298 -0.89431 1.21812 -3.04485 1.30128 -2.86948 -0.84926 -2.92549 -0.81307 1.20715 -3.07560 -0.98833 1.12653 1.06406 -3.13186 -1.01700 -0.98701 1.10026 -3.06807 0.26587 -2.90697 -1.86047 1.24987 2.41657 -0.75626 2.99492 -1.16232 0.86944 -1.12720 0.99874 3.03051 0.87847 3.00441 -1.24701 0.39543 -2.77052 -1.71536 1.40187 2.55047 -0.61548 -0.06600 3.09958 3.10673 -0.01087 -3.10998 0.02952 0.00099 3.14050 -3.10776 0.03785 0.01010 -3.12748 3.09900 0.96753 -1.05168 0.96256 -1.16891 3.09506 -1.05760 3.09411 1.07490 3.11661 0.98552 -1.03587 -1.03517 3.11693 1.09554 0.98568 -1.14541 3.11639 0.00979 -3.11365 -3.12971 0.03004 0.00083 -3.13810 3.13839 -0.00054 3.12062 0.98973 -1.03087 -1.03100 3.12130 1.10069 0.99020 -1.14068 3.12189 -0.01062 3.12832 3.11283 -0.03142 1.53934 -2.65708 -0.54863 -1.58350 0.50327 2.61171 3.13069 1.00023 -1.02237 -1.02151 3.13121 1.10862 0.99937 -1.13110 3.12949 3.13180 -1.01921 1.00011 -1.01918 1.11299 3.13232 1.00048 3.13266 -1.13120 1.04137 3.13972 -1.04526 -1.08673 1.01161 3.10983 -3.11405 -1.01570 1.08251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.022409 0.004307 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.297621e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 21 5 9 22 6 23 24 8 25 26 7 27 28 7 11 12 10 29 30 31 32 33 13 34 35 14 36 15 37 16 38 39 15 18 42 17 40 41 19 43 44 45 46 47 20 48 49 50 51 52 1.5604 1.5494 1.5494 1.1132 1.55 1.5478 1.1088 1.5263 1.1113 1.1084 1.5457 1.11 1.1112 1.526 1.1109 1.1082 1.4226 1.4176 1.417 1.5457 1.1089 1.1106 1.106 1.1054 1.105 1.5453 1.1105 1.1103 1.415 1.0991 1.4098 1.0979 1.5456 1.1103 1.1102 1.4191 1.5198 1.0971 1.5454 1.1104 1.1103 1.546 1.1104 1.1103 1.1078 1.1045 1.1047 1.5442 1.1092 1.1093 1.1066 1.1057 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 2 2 2 3 3 4 1 1 1 5 5 9 1 1 1 6 6 23 1 1 1 8 8 25 2 2 2 7 7 27 3 3 7 5 5 6 4 4 4 10 10 29 2 2 2 31 31 32 8 8 8 13 13 34 6 6 14 7 7 15 10 10 10 16 16 38 11 11 15 12 12 14 13 13 13 17 17 40 16 16 16 19 19 43 14 14 14 45 45 46 17 17 17 20 20 48 19 19 19 50 50 51 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 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 21 4 21 21 5 9 22 9 22 22 6 23 24 23 24 24 8 25 26 25 26 26 7 27 28 27 28 28 7 11 11 6 12 12 10 29 30 29 30 30 31 32 33 32 33 33 13 34 35 34 35 35 14 36 36 15 37 37 16 38 39 38 39 39 15 18 18 14 42 42 17 40 41 40 41 41 19 43 44 43 44 44 45 46 47 46 47 47 20 48 49 48 49 49 50 51 52 51 52 52 110.4379 114.5119 106.0591 110.393 107.756 107.3326 108.399 113.6944 107.953 111.3635 107.3402 107.8499 114.3651 108.7703 109.3815 108.8126 109.5988 105.5355 115.0457 109.6187 108.1345 109.3102 108.5394 105.7764 113.4517 108.5671 110.0803 108.7553 109.5987 106.1108 121.206 119.5616 119.2081 121.1926 120.1785 118.6148 112.8031 109.9754 109.3678 108.9213 109.2424 106.3207 110.3211 111.8399 111.5552 107.5007 107.3624 108.0649 113.4496 109.2347 109.1641 109.2324 109.331 106.1717 122.4023 118.6433 118.9544 121.5532 118.9664 119.48 113.321 109.3081 109.2342 109.2493 109.2714 106.2106 117.7711 121.1482 121.0725 120.4449 119.9329 119.622 113.4213 109.237 109.2281 109.22 109.2736 106.2081 113.346 109.3619 109.3103 109.1784 109.1862 106.2099 111.165 111.4607 111.5737 107.2281 107.2153 107.9795 113.0139 109.1389 109.1302 109.5592 109.5337 106.238 110.9814 111.5739 110.9439 107.7889 107.583 107.7983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 3 3 3 4 4 4 21 21 21 2 2 2 4 4 4 21 21 21 2 2 2 3 3 3 21 21 21 1 1 1 9 9 9 22 22 22 1 1 1 5 5 5 22 22 22 1 1 23 23 24 24 1 1 1 25 25 25 26 26 26 2 2 27 27 28 28 3 3 11 11 3 3 7 7 5 5 6 6 4 4 4 29 29 29 30 30 30 8 8 8 34 34 34 35 35 35 6 6 36 36 7 7 37 37 10 10 10 38 38 38 39 39 39 11 11 18 18 11 11 11 15 15 15 13 13 13 40 40 40 41 41 41 16 16 16 43 43 43 44 44 44 17 17 17 48 48 48 49 49 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 5 9 22 5 9 22 5 9 22 6 23 24 6 23 24 6 23 24 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 31 32 33 31 32 33 31 32 33 7 11 7 11 7 11 10 29 30 10 29 30 10 29 30 6 12 6 12 6 12 5 12 5 12 14 36 14 36 15 37 15 37 13 34 35 13 34 35 13 34 35 16 38 39 16 38 39 16 38 39 15 18 15 18 14 42 14 42 17 40 41 17 40 41 17 40 41 12 42 12 42 45 46 47 45 46 47 19 43 44 19 43 44 19 43 44 20 48 49 20 48 49 20 48 49 50 51 52 50 51 52 50 51 62.7896 -61.6286 178.7631 -171.8568 63.725 -55.8834 -53.6938 -178.112 62.2796 -44.7435 77.1135 -168.0879 -172.3977 -50.5407 64.2579 70.6802 -167.4629 -52.6643 59.1552 -64.491 -179.3553 -175.4677 60.8861 -53.9782 -58.2834 178.0705 63.2062 -51.3179 69.7088 -174.5396 74.4758 -164.4975 -48.7459 -167.688 -46.6613 69.0903 -176.2232 -56.6264 64.5389 60.9718 -179.4315 -58.2662 -56.5563 63.0405 -175.7942 15.1627 -166.6463 -106.6712 71.5198 138.39 -43.419 171.553 -66.6374 49.7674 -64.6375 57.172 173.5768 50.2835 172.0931 -71.5021 22.7421 -158.6384 -98.1788 80.4407 146.2278 -35.1527 -3.7914 177.568 178.0113 -0.6293 -178.1709 1.7088 0.0565 179.9362 -178.0684 2.1583 0.5864 -179.1869 177.3817 55.266 -60.4272 54.979 -67.1368 177.1701 -60.7619 177.1223 61.4292 178.4792 56.3762 -59.4431 -59.4037 178.4933 62.674 56.3809 -65.7221 178.4586 0.5662 -178.3979 -179.3132 1.7228 0.0452 -179.8021 179.8173 -0.0299 178.6932 56.6112 -59.1623 -59.171 178.7469 62.9735 56.6363 -65.4458 178.7808 -0.6125 179.2352 178.3523 -1.7999 87.8151 -152.6164 -31.8129 -91.1148 28.4538 149.2573 179.3667 57.2985 -58.5926 -58.5417 179.39 63.4989 57.2475 -64.8207 179.2881 179.3956 -58.4352 57.2653 -58.434 63.7352 179.4357 57.2858 179.455 -64.8445 59.7582 179.9893 -59.7932 -62.1752 58.0559 178.2734 -178.3379 -58.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:20,18,9,19,17,16,13,10,8,4,15,12,11,5,3,14,2,1,7,6/CRV:11.3,12.3,13.3,16.3,19.3,20.3/rA:52CCCCCC3C3CCCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s2;s8;s6;s7;s10;s11;s12s14;s13;s16;s14;s17;s19;s1;s2;s3;s3;s4;s4;s5;s5;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s16;s16;s15;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2364214 0.0780248 0.0758541 -9.88506 -9.88501 -9.88451 -9.88440 -9.88197 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0.02665 0.04002 -0.07080 0.05149 -0.01941 0.06335 -0.04423 0.05387 0.05183 0.05502 -0.06487 -0.06829 0.01299 0.00957 -0.00210 0.01111 0.00017 0.00011 -0.00019 -0.00018 0.01757 0.15473 0.05326 -0.32318 -0.50998 0.06632 -0.26126 0.16968 -0.38985 -0.10776 0.09500 -0.15677 -0.06281 -0.10750 0.03702 0.21923 0.18034 0.17972 0.10532 -0.00487 -0.14424 0.00817 -0.21363 0.26170 0.59511 0.49423 -0.00619 0.21801 1.44664 -0.65183 0.11630 0.43560 0.08242 -0.67924 0.20984 -0.20432 -0.10800 -0.63842 0.43037 -0.14102 -0.36471 -0.54572 -0.42340 0.07731 0.06980 0.09785 0.32637 -0.11568 -0.31369 -0.28994 0.24005 0.39757 -0.02501 0.01981 0.12923 0.03494 0.11689 0.10917 -0.07246 -0.00064 -0.17698 0.02248 -0.07184 -0.16156 0.04224 -0.05306 0.01065 -0.37765 0.01656 0.10510 -0.00032 0.10787 -0.00523 -0.06423 0.17211 0.33136 -0.07827 -0.05357 -0.15783 -0.27299 -0.26830 0.14209 -0.13133 0.05221 -0.12970 -0.21548 -0.43153 -0.07205 0.52760 -0.50363 -0.40888 -0.13280 -0.32276 0.04652 -0.19547 0.40864 0.05274 -0.30219 0.14292 -0.20364 0.21480 -0.02137 -0.10325 0.14739 -0.25137 -0.00670 0.01111 0.05213 -0.19638 0.13343 -0.00719 0.02728 0.03356 0.14999 0.47376 -0.68813 0.60917 0.07804 0.33798 -0.74746 0.02248 -0.61837 0.07772 0.45759 -0.01066 -0.33573 0.42004 0.13215 0.06292 -0.50472 -0.06867 0.24165 0.77526 -0.64945 -0.24692 -0.66809 -1.26564 -0.30745 -0.97799 0.24422 -0.13797 -0.01647 0.60909 0.24311 -0.56081 -0.31397 0.00939 0.07904 -0.06718 -0.00256 -0.02095 0.14129 -0.22255 -0.00224 -0.25701 0.04496 -0.31882 0.15018 0.15275 0.15714 0.02668 0.07780 0.05950 0.06088 -0.03667 0.01445 -0.00758 -0.04759 0.02528 0.03584 0.04249 0.06607 0.03576 -0.07989 0.04905 -0.05651 -0.02375 0.05021 -0.00668 -0.00595 -0.00205 0.00445 0.00067 -0.00044 -0.00098 -0.00026 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.4751 -0.1576 0.0305 0.5015 -126.2430 -120.7225 -127.6878 0.8953 -1.2658 0.2306 -1.3586 4.1620 -2.8034 0.8953 -1.2658 0.2306 -163.3341 1.6768 7.0737 -46.7564 -11.3025 7.1962 -14.8521 -1.5174 3.4321 -7.1790 -18015.8876 -974.5230 -505.3672 -17.8613 -177.0084 -1.9669 23.1874 -23.7403 26.0573 -3094.6365 -3153.0072 -257.6594 5.1996 -16.7120 4.0559 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:20,18,9,19,17,16,13,10,8,4,15,12,11,5,3,14,2,1,7,6/CRV:11.3,12.3,13.3,16.3,19.3,20.3/rA:52CCCCCC3C3CCCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s2;s8;s6;s7;s10;s11;s12s14;s13;s16;s14;s17;s19;s1;s2;s3;s3;s4;s4;s5;s5;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s16;s16;s15;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2610798 0.0754404 0.0730934 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= 241 241 244 246 246 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F 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= 17020 NPrTT= 83952 LenC2= 13062 LenP2D= 40238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.36D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 239 240 240 241 243 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -779.714267149197 -779.893874851683 -0.179607702486 -780.234269473657 -0.340394621975 -780.233064175255 0.001205298402 -780.237260483860 -0.004196308604 -780.237585334892 -0.000324851032 -780.237608170504 -0.000022835612 -780.237691684554 -0.000083514050 -780.237692073203 -0.000000388649 -780.237692107508 -0.000000034304 -780.237692185841 -0.000000078333 -780.237692190859 -0.000000005019 -780.237692191324 -0.000000000465 -780.237692191376 -0.000000000052 -780.237692191374 0.000000000002 -780.237692191 15 7.765306124054e+02 -4.738612778979e+03 1.717005847995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353280. IVT= 230910 IEndB= 230910 NGot= 939524096 MDV= 327475497 LenX= 327475497 LenY= 327405360 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86916719e-01 -6.20047104e-02 1.20014079e-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 48 49 50 51 52 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000966668 -0.006072662 -0.000303716 0.004568180 0.007029431 0.007752364 0.005754515 -0.001526338 -0.001175369 -0.002252625 0.001709370 0.004838285 0.009069372 0.009508898 0.002446068 0.001889905 -0.005463788 -0.000315761 0.000768693 0.003796924 -0.000840847 0.000146885 -0.003242957 -0.004866366 -0.000495766 -0.002481823 -0.002608987 -0.000588199 0.005259987 0.004361574 -0.002323079 0.004561543 0.001111996 -0.001859334 0.003454098 0.001037654 0.000384665 -0.004962470 -0.004380683 -0.005870076 -0.005783249 -0.002195839 -0.002421738 0.003384967 0.001083131 -0.000202444 0.004834817 0.004319504 0.001587322 -0.004497048 -0.003979220 -0.008804414 -0.006553447 0.000558007 0.001056839 0.000439417 0.000428031 0.005942797 -0.001427219 -0.001160958 0.000152833 0.000237888 -0.004381174 -0.005562278 -0.002778009 -0.001374124 0.002254686 -0.000078736 -0.000033529 -0.000131541 0.000350257 -0.000385704 0.000574482 -0.000280694 -0.000090608 0.000382611 -0.001574672 0.001520484 0.001357221 -0.000052441 0.000230704 -0.000700428 -0.000134087 0.000378324 0.001713100 -0.000021560 -0.000997063 -0.000181978 -0.001442187 0.001562659 -0.000101075 0.006900160 -0.001283175 0.004042745 -0.001063351 -0.004013508 -0.004810844 -0.002336293 -0.002010043 -0.000006998 0.001325916 -0.001649708 -0.000152131 -0.001467541 0.001485522 0.000923831 -0.006698616 -0.001369780 0.000459417 0.005998059 0.000525413 -0.000071672 -0.001355696 0.001577048 -0.000010491 0.001398463 -0.001502241 0.000038864 0.001355137 -0.001616553 -0.000012457 -0.001424115 0.001490912 -0.006564069 0.001552208 0.000786473 -0.000028482 -0.001428929 0.001776094 0.000018972 0.001579042 -0.001590634 -0.001920686 -0.002978021 0.004454813 -0.003616115 0.002975164 -0.000248429 0.001375492 -0.003910636 -0.002415706 -0.000915310 -0.000829720 0.000871175 -0.000849182 0.000809556 -0.000977992 -0.000873608 -0.001014457 0.006767624 0.006601057 -0.002199989 -0.001810846 -0.000704132 0.006619451 -0.001785296 0.009508898 0.003174419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -780.244756843714 -780.244774363378 -0.000017519664 -780.244774363458 -0.000000000080 -780.244774375750 -0.000000012292 -780.244774379005 -0.000000003256 -780.244774379647 -0.000000000642 -780.244774379652 -0.000000000005 -780.244774380 7 7.757943846696e+02 -4.704541499555e+03 1.700385328846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353280. IVT= 230910 IEndB= 230910 NGot= 939524096 MDV= 327475497 LenX= 327475497 LenY= 327405360 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= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 -9.902741 -9.899273 -9.897384 -9.894032 -9.893003 -9.889850 -9.889505 -9.888329 -9.888297 -9.887126 -9.884797 -9.884737 -9.883818 -9.883492 -9.883368 -9.882893 -9.882469 -9.882170 -9.876680 -9.873996 -0.776799 -0.743454 -0.724362 -0.706317 -0.690586 -0.683947 -0.669296 -0.645367 -0.626445 -0.614649 -0.590273 -0.573351 -0.542282 -0.532698 -0.524908 -0.508753 -0.508018 -0.499063 -0.460907 -0.435048 -0.423246 -0.414850 -0.409516 -0.399768 -0.389286 -0.384565 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0.946353 1.208983 1.282821 1.164100 1.166922 1.240389 1.125202 1.245005 1.192465 1.165417 1.242844 1.387018 1.369052 1.218620 1.504263 1.489404 1.545068 1.480931 1.350159 1.465976 1.407391 1.422726 1.281256 1.401919 1.387883 1.419011 1.697843 1.347184 1.294870 1.205668 1.199202 1.423832 1.357927 1.534846 1.529427 1.420229 1.468591 1.717409 1.771956 1.535143 1.596562 1.866666 1.815092 1.738630 1.697609 1.885911 1.920994 1.695868 2.138228 2.122114 1.876246 2.025432 2.076684 2.272192 2.055944 2.044526 2.118193 2.340146 1.800894 1.723408 2.373474 2.399271 1.730742 1.974657 2.095597 2.378095 2.066066 2.347355 1.968176 1.570222 1.724983 2.111360 1.781738 1.859322 2.060845 2.329366 2.111447 3.258348 2.249002 2.055269 2.007861 2.109258 2.255623 2.252321 2.365875 2.443504 2.884115 2.778834 2.537849 2.977641 3.051786 3.004664 3.074059 3.057578 3.091574 2.963907 2.974323 2.505520 3.023861 3.045629 3.030984 3.021679 2.869370 2.867983 2.666552 2.665784 2.785321 2.731864 2.599947 2.723964 2.648025 2.687800 2.623387 2.699319 2.840052 2.654989 2.707452 2.647650 2.624109 2.614854 2.579567 2.637340 2.585964 2.593910 2.675502 2.966493 2.664136 2.642523 2.816313 2.773916 2.790287 2.809246 2.769887 2.830071 2.933809 2.995477 2.861046 2.973365 57.411196 57.417692 57.420326 57.417143 57.413794 57.412125 57.408134 57.406248 57.395150 57.400230 57.399577 57.387103 57.380701 57.374339 57.386332 57.379109 57.391331 57.394180 57.391417 57.385984 7.757943846696D+02 PT4142.200S 2018-03-25T20:11:20.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.17432 0.81405 0.71900 0.58387 0.86525 0.85826 0.89309 0.00191 -0.03353 0.13436 1.17432 0.81409 0.71841 0.59631 0.88405 0.87558 0.85710 0.09004 0.07668 -0.00215 1.17422 0.81407 0.71866 0.68697 0.87548 0.89863 0.91595 0.10740 0.21331 0.23805 1.17428 0.81410 0.72037 0.65608 0.86850 0.89620 0.90036 0.06676 0.18892 0.18478 1.17424 0.81409 0.71982 0.68011 0.87753 0.89692 0.91182 0.11112 0.19545 0.21493 1.17434 0.81378 0.75370 0.39274 0.91609 0.91807 0.77098 -0.07333 -0.15335 0.18130 1.17433 0.81381 0.75283 0.39419 0.91795 0.91052 0.78202 -0.09793 -0.14458 0.19871 1.17428 0.81417 0.72270 0.61603 0.86827 0.89778 0.89796 0.05593 0.17591 0.18341 1.17420 0.81429 0.72372 0.69660 0.92768 0.92383 0.87617 0.25003 0.24429 0.14532 1.17429 0.81419 0.72354 0.61455 0.86776 0.89507 0.89907 0.04735 0.17261 0.18541 1.17432 0.81391 0.74670 0.56974 0.92388 0.93128 0.78847 0.10665 0.26883 0.25783 1.17434 0.81397 0.75082 0.53942 0.92724 0.93562 0.77283 0.03251 0.21124 0.25047 1.17429 0.81419 0.72382 0.61209 0.86768 0.89479 0.89893 0.05079 0.17545 0.18466 1.17437 0.81399 0.75738 0.36204 0.91362 0.91502 0.76897 -0.16351 -0.19430 0.18670 1.17435 0.81402 0.74950 0.54534 0.93533 0.91784 0.78158 0.20621 0.06537 0.24899 1.17429 0.81420 0.72429 0.61046 0.86765 0.89492 0.89900 0.04816 0.17058 0.17948 1.17430 0.81422 0.72530 0.60510 0.86618 0.89462 0.89882 0.03998 0.16702 0.17505 1.17416 0.81429 0.72474 0.71999 0.90384 0.91841 0.92691 0.19193 0.22034 0.23600 1.17429 0.81427 0.72485 0.59919 0.86141 0.89733 0.90130 0.05049 0.16525 0.17185 1.17423 0.81433 0.72649 0.67252 0.89479 0.91121 0.91266 0.17573 0.21246 0.21590 0.51400 0.27691 0.51594 0.28051 0.51175 0.26039 0.51361 0.26340 0.51577 0.28515 0.51558 0.28557 0.51240 0.26288 0.51330 0.27179 0.51649 0.28008 0.51532 0.28495 0.51566 0.26714 0.51692 0.26343 0.51505 0.24517 0.51557 0.28472 0.51546 0.28706 0.52205 0.23350 0.52143 0.24414 0.51546 0.28626 0.51546 0.28611 0.51531 0.28934 0.51525 0.28975 0.52142 0.24373 0.51510 0.29286 0.51510 0.29299 0.51070 0.25619 0.51361 0.26294 0.51351 0.26215 0.51510 0.28829 0.51511 0.28826 0.51519 0.27170 0.51581 0.26625 0.51519 0.27173 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.010593 -0.084420 -0.642731 -0.470349 -0.596028 0.305667 0.298153 -0.406438 -0.776130 -0.393825 -0.581607 -0.408474 -0.396697 0.465702 -0.438517 -0.383015 -0.360570 -0.830604 -0.360227 -0.710319 0.209094 0.203546 0.227858 0.222985 0.199078 0.198850 0.224713 0.214912 0.203433 0.199731 0.217192 0.219642 0.239776 0.199712 0.197480 0.244452 0.234429 0.198279 0.198431 0.195352 0.194997 0.234851 0.192041 0.191918 0.233113 0.223445 0.224344 0.196613 0.196635 0.213110 0.217942 0.213075 0.00000 -9.88985 -9.88950 -9.88833 -9.88830 -9.88713 -9.88480 -9.88474 -9.88382 -9.88349 -9.88337 -9.88289 -9.88247 -9.88217 -9.87668 -9.87400 -0.77680 -0.74345 -0.72436 -0.70632 -0.69059 -0.68395 -0.66930 -0.64537 -0.62644 -0.61465 -0.59027 -0.57335 -0.54228 -0.53270 -0.52491 -0.50875 -0.50802 -0.49906 -0.46091 -0.43505 -0.42325 -0.41485 -0.40952 -0.39977 -0.38929 -0.38457 -0.37810 -0.37098 -0.36764 -0.36556 -0.36323 -0.34926 -0.34729 -0.34052 -0.33719 -0.33390 -0.33240 -0.32628 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0.61428 0.62763 0.64205 0.65025 0.67395 0.70564 0.71643 0.74951 0.76852 0.79957 0.82215 0.83440 0.84966 0.89048 0.89120 0.90139 0.91289 0.92914 0.95175 0.95971 0.97081 0.97789 0.97897 0.98378 0.99617 1.00352 1.01410 1.02068 1.02927 1.04184 1.04625 1.05836 1.07238 1.08006 1.08644 1.09047 1.09908 1.10787 1.11539 1.12664 1.13258 1.14181 1.14699 1.15136 1.16104 1.17741 1.18386 1.19665 1.20508 1.21253 1.21711 1.23548 1.26470 1.28830 1.29889 1.32627 1.34815 1.35972 1.38679 1.44271 1.46191 1.50286 1.52023 1.61658 22.35256 22.50281 22.53538 22.56582 22.57333 22.60161 22.60602 22.62991 22.64538 22.64918 22.66115 22.66973 22.68747 22.69834 22.70377 22.71302 22.72441 22.73110 22.75173 22.81945 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 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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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.17434 0.81406 0.71923 0.58963 0.85790 0.85449 0.89568 0.01193 -0.02577 0.13519 1.17433 0.81410 0.71799 0.60969 0.88338 0.87308 0.85277 0.07687 0.07954 0.00574 1.17425 0.81409 0.71851 0.68816 0.86519 0.89789 0.91479 0.10308 0.21634 0.22639 1.17430 0.81413 0.72024 0.65702 0.86162 0.88981 0.90323 0.06077 0.17210 0.19515 1.17426 0.81410 0.71952 0.68854 0.87038 0.89552 0.90833 0.11384 0.20732 0.20955 1.17439 0.81382 0.75173 0.42676 0.90606 0.90681 0.76908 -0.06971 -0.15018 0.17913 1.17438 0.81384 0.75136 0.42772 0.91091 0.89914 0.77580 -0.10380 -0.14937 0.19437 1.17430 0.81419 0.72224 0.62393 0.86043 0.88953 0.90461 0.05316 0.16296 0.19405 1.17424 0.81431 0.72216 0.70772 0.92145 0.91659 0.87055 0.25167 0.23778 0.14845 1.17431 0.81420 0.72283 0.62442 0.85954 0.88439 0.90721 0.04601 0.15639 0.19719 1.17436 0.81394 0.74584 0.58467 0.91706 0.92086 0.78561 0.09231 0.26241 0.26509 1.17438 0.81400 0.75007 0.55332 0.91999 0.92612 0.77118 0.04173 0.20931 0.25641 1.17431 0.81421 0.72338 0.61937 0.85955 0.88402 0.90758 0.04963 0.15591 0.19719 1.17442 0.81403 0.75589 0.39062 0.90524 0.90271 0.76564 -0.15974 -0.17784 0.18629 1.17439 0.81405 0.74928 0.55764 0.92967 0.90746 0.77699 0.19771 0.05783 0.25051 1.17431 0.81422 0.72383 0.61792 0.85955 0.88350 0.90798 0.04703 0.15320 0.19169 1.17432 0.81423 0.72481 0.61207 0.85862 0.88256 0.90789 0.03967 0.14935 0.19039 1.17420 0.81432 0.72347 0.72890 0.89534 0.91097 0.92272 0.19198 0.21867 0.23610 1.17431 0.81428 0.72447 0.60705 0.85294 0.88491 0.91067 0.04917 0.15011 0.18891 1.17427 0.81436 0.72497 0.68413 0.88511 0.90065 0.91262 0.17135 0.20216 0.22716 0.51642 0.27610 0.51974 0.26662 0.51102 0.26749 0.51313 0.26543 0.51423 0.28670 0.51352 0.29769 0.51187 0.26661 0.51335 0.27044 0.51542 0.28316 0.51370 0.29279 0.51126 0.27810 0.51266 0.26874 0.51170 0.24965 0.51388 0.29204 0.51394 0.29364 0.51724 0.24823 0.51718 0.25475 0.51386 0.29383 0.51383 0.29375 0.51370 0.29677 0.51371 0.29645 0.51684 0.25593 0.51357 0.29855 0.51358 0.29875 0.50747 0.26022 0.51053 0.26763 0.51049 0.26644 0.51423 0.29078 0.51419 0.29118 0.51095 0.27937 0.51143 0.27356 0.51098 0.27936 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.026676 -0.087486 -0.618681 -0.448360 -0.601363 0.292104 0.305641 -0.399392 -0.764922 -0.386483 -0.562151 -0.416504 -0.385137 0.442729 -0.415530 -0.373222 -0.353917 -0.816675 -0.356825 -0.696780 0.207474 0.213636 0.221491 0.221433 0.199072 0.188790 0.221512 0.216215 0.201414 0.193517 0.210646 0.218602 0.238652 0.194071 0.192424 0.234533 0.228075 0.192310 0.192427 0.189522 0.189839 0.227228 0.187885 0.187670 0.232314 0.221842 0.223070 0.194998 0.194628 0.209672 0.215007 0.209661 0.00000 2.12060218e-01 -7.27123720e-02 2.85427375e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5390 -0.1848 0.0725 0.5744 -125.3517 -121.4322 -127.6809 1.0471 -0.7065 0.7726 -0.5301 3.3894 -2.8593 1.0471 -0.7065 0.7726 -158.2657 2.7070 6.6884 -48.5111 -14.0104 4.6354 -9.6406 -1.1845 3.3318 -8.9768 -18546.3593 -1019.9067 -445.3492 -16.6725 -133.9564 -3.9000 1.5603 -33.4524 10.3445 -3229.3613 -3256.8456 -251.9206 6.0198 -20.8320 6.3488 0 -780.2447744 6.958E-9 8.232E-6 -0.394135,2.5199249,-2.1257899,0.7785122,-0.5252471,0.5743819 C01 [X(C20H32)] 0.2120602 -0.0727124 0.0285427 @ 0.000000529 0.000002607 0.000004561 0.000005543 -0.000002941 0.000014433 0.000002158 -0.000001933 -0.000000122 -0.000000919 0.000004992 -0.000001312 0.000004406 0.000003020 0.000009910 0.000010910 0.000013222 -0.000001077 0.000022428 -0.000023435 -0.000007823 0.000003534 0.000001024 -0.000001559 -0.000001308 -0.000003928 -0.000003802 0.000001062 0.000004825 -0.000001713 -0.000026880 0.000010523 -0.000015589 -0.000027429 -0.000004778 0.000013734 0.000001584 -0.000010714 0.000000019 0.000015953 -0.000033088 -0.000006996 0.000015098 0.000023556 0.000032963 -0.000003209 0.000010419 -0.000006147 0.000004619 -0.000014250 0.000000334 0.000003985 -0.000005566 -0.000001082 -0.000006401 0.000009569 -0.000000347 -0.000007948 -0.000004095 -0.000005339 -0.000003227 0.000001524 0.000001567 -0.000004312 -0.000000082 -0.000003906 0.000005384 0.000004796 0.000002314 -0.000003980 -0.000004731 -0.000005862 0.000001107 0.000001562 -0.000008302 0.000001485 0.000000589 0.000004171 -0.000011978 0.000004800 0.000002039 0.000003166 0.000000660 -0.000007488 0.000000171 -0.000000491 -0.000002683 -0.000000615 -0.000002417 0.000002968 -0.000000268 0.000006291 0.000004913 0.000003613 -0.000002867 -0.000002100 -0.000004636 -0.000000375 0.000000426 -0.000000199 0.000001407 -0.000003459 -0.000000167 -0.000004687 0.000000003 0.000002613 -0.000003028 -0.000000640 0.000001093 0.000004214 0.000003992 -0.000000079 -0.000001689 0.000001480 0.000000036 0.000006860 -0.000003694 -0.000000848 0.000000338 -0.000003297 0.000001151 -0.000006859 -0.000000779 -0.000004164 0.000001394 0.000004079 -0.000000347 -0.000000466 0.000000221 -0.000001225 0.000007466 -0.000003993 -0.000015527 0.000016946 0.000011378 -0.000002237 0.000001203 -0.000016362 0.000010898 -0.000006957 0.000016656 0.000002438 -0.000006940 -0.000003454 -0.000000966 0.000001633 -0.000005178 -0.000002087 0.000002044 0.000001070 0.000001266 -0.000004811 -0.000002931 0.000004728 0.000003643 -0.000006196 240.21399999999988 AuxInfo=1/0/N:20,18,9,19,17,16,13,10,8,4,15,12,11,5,3,14,2,1,7,6/CRV:11.3,12.3,13.3,16.3,19.3,20.3/rA:52CCCCCC3C3CCCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s2;s8;s6;s7;s10;s11;s12s14;s13;s16;s14;s17;s19;s1;s2;s3;s3;s4;s4;s5;s5;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s16;s16;s15;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000278086 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H32)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.21399999999988 0 1 AuxInfo=1/0/N:20,18,9,19,17,16,13,10,8,4,15,12,11,5,3,14,2,1,7,6/CRV:11.3,12.3,13.3,16.3,19.3,20.3/rA:52CCCCCC3C3CCCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s2;s8;s6;s7;s10;s11;s12s14;s13;s16;s14;s17;s19;s1;s2;s3;s3;s4;s4;s5;s5;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s16;s16;s15;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4307.inp" -scrdir="/scratch/" chk=000278086-Freq.chk nprocshared=4 mem=3GB #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 000278086 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000063 0.000013 0.163756 0.024020 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.056089e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1448.1170435193 264 608 264 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C20H32 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.21399999999988 AuxInfo=1/0/N:20,18,9,19,17,16,13,10,8,4,15,12,11,5,3,14,2,1,7,6/CRV:11.3,12.3,13.3,16.3,19.3,20.3/rA:52CCCCCC3C3CCCC3C3CC3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s5s6;s4;s2;s8;s6;s7;s10;s11;s12s14;s13;s16;s14;s17;s19;s1;s2;s3;s3;s4;s4;s5;s5;s8;s8;s9;s9;s9;s10;s10;s11;s12;s13;s13;s16;s16;s15;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2610798 0.0754404 0.0730934 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= 17020 NPrTT= 83952 LenC2= 13062 LenP2D= 40238. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 5.36D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 239 240 240 241 243 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -779.750269211723 -779.920222098960 -0.169952887237 -780.241527812085 -0.321305713125 -780.240221468676 0.001306343409 -780.244114325796 -0.003892857119 -780.244424188847 -0.000309863051 -780.244446425647 -0.000022236800 -780.244775833299 -0.000329407652 -780.244779361296 -0.000003527997 -780.244779048947 0.000000312350 -780.244779505553 -0.000000456606 -780.244779516011 -0.000000010457 -780.244779516409 -0.000000000398 -780.244779516456 -0.000000000047 -780.244779516510 -0.000000000054 -780.244779517 15 7.757943746651e+02 -4.704541571548e+03 1.700385373847e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231358 IEndB= 231358 NGot= 402653184 MDV= 402508427 LenX= 402508427 LenY= 402438290 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652396 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 3.07D+02 8.58D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 9.26D+01 2.78D+00. 156 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.92D-01 3.60D-02. 154 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 2.71D-05 5.25D-04. 63 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 2.77D-09 3.49D-06. 3 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 1.01D-13 1.94D-08. 2 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 1.72D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 690 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.732 -8.484 199.178 -5.381 -8.238 152.145 393.459 -6.481 372.836 -9.498 -24.368 266.774 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5735.100S 2018-03-25T20:35:34.000+02:00 -9.90274 -9.89927 -9.89738 -9.89403 -9.89300 -9.88985 -9.88951 -9.88833 -9.88830 -9.88713 -9.88480 -9.88474 -9.88382 -9.88349 -9.88337 -9.88289 -9.88247 -9.88217 -9.87668 -9.87400 -0.77680 -0.74345 -0.72436 -0.70632 -0.69059 -0.68395 -0.66930 -0.64537 -0.62645 -0.61465 -0.59027 -0.57335 -0.54228 -0.53270 -0.52491 -0.50875 -0.50802 -0.49906 -0.46091 -0.43505 -0.42325 -0.41485 -0.40952 -0.39977 -0.38929 -0.38456 -0.37810 -0.37098 -0.36764 -0.36556 -0.36323 -0.34926 -0.34729 -0.34052 -0.33719 -0.33390 -0.33240 -0.32628 -0.31858 -0.30607 -0.30549 -0.30431 -0.29746 -0.28745 -0.28430 -0.28145 -0.28025 -0.27438 -0.27197 -0.26864 -0.26565 -0.26375 -0.25121 -0.24511 -0.20581 -0.19441 -0.02697 -0.01833 0.07932 0.08517 0.09097 0.09357 0.09611 0.09744 0.09952 0.10643 0.11103 0.11971 0.12366 0.12458 0.13235 0.14111 0.14314 0.14703 0.14961 0.15230 0.15316 0.15461 0.15834 0.16262 0.16463 0.16757 0.17127 0.17304 0.17856 0.18157 0.18199 0.18403 0.18770 0.19018 0.19696 0.20037 0.20437 0.20985 0.21085 0.21947 0.22232 0.22411 0.22846 0.23047 0.23762 0.24179 0.24543 0.24693 0.25248 0.25472 0.25939 0.26961 0.27501 0.27927 0.28129 0.28346 0.28958 0.29867 0.30931 0.31191 0.31551 0.32011 0.32156 0.32946 0.33432 0.33661 0.34448 0.34594 0.35696 0.36246 0.36823 0.37077 0.38029 0.38464 0.38906 0.39345 0.39489 0.41142 0.41374 0.41570 0.41956 0.42312 0.43738 0.44301 0.44775 0.44915 0.45243 0.45444 0.46841 0.47579 0.49438 0.49964 0.50244 0.50504 0.50813 0.51953 0.52872 0.53720 0.54805 0.55439 0.55673 0.57657 0.58448 0.59412 0.61427 0.62763 0.64205 0.65025 0.67394 0.70563 0.71643 0.74951 0.76853 0.79957 0.82215 0.83440 0.84966 0.89048 0.89120 0.90139 0.91289 0.92914 0.95175 0.95971 0.97081 0.97790 0.97897 0.98378 0.99617 1.00352 1.01410 1.02068 1.02927 1.04184 1.04625 1.05836 1.07238 1.08006 1.08644 1.09047 1.09908 1.10787 1.11539 1.12664 1.13257 1.14181 1.14699 1.15136 1.16104 1.17741 1.18386 1.19666 1.20508 1.21252 1.21711 1.23548 1.26470 1.28830 1.29889 1.32627 1.34815 1.35972 1.38679 1.44271 1.46191 1.50286 1.52023 1.61658 22.35256 22.50281 22.53538 22.56582 22.57333 22.60161 22.60602 22.62991 22.64538 22.64918 22.66115 22.66973 22.68747 22.69834 22.70377 22.71302 22.72441 22.73110 22.75173 22.81945 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.026713 -0.087447 -0.618620 -0.448377 -0.601402 0.292087 0.305652 -0.399377 -0.764939 -0.386483 -0.562147 -0.416530 -0.385143 0.442750 -0.415539 -0.373223 -0.353924 -0.816674 -0.356819 -0.696788 0.207466 0.213626 0.221482 0.221429 0.199084 0.188795 0.221515 0.216218 0.201414 0.193518 0.210647 0.218611 0.238652 0.194072 0.192424 0.234535 0.228081 0.192311 0.192429 0.189524 0.189841 0.227227 0.187888 0.187673 0.232312 0.221840 0.223069 0.194998 0.194628 0.209674 0.215008 0.209662 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 C C C C C C C C C C C C C C C C C C C C 0.180753 0.126179 -0.175709 -0.060497 -0.163669 0.292087 0.305652 -0.004445 -0.097029 0.000013 -0.327611 -0.188448 -0.000403 0.442750 -0.188312 0.006141 0.021637 -0.139452 0.032807 -0.062444 0.00000 -2.12118744e-01 -7.31839520e-02 -2.63879920e-02 2.93732107e+02 -8.48365766e+00 1.99177901e+02 -5.38073785e+00 -8.23840647e+00 1.52144501e+02 -0.0012 -0.0004 0.0012 2.8327 6.6369 13.7457 20.2540 30.2152 32.3390 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.4011 30.1736 31.8366 38.0366 45.1460 75.0995 80.3201 89.7217 97.2975 119.9690 140.3635 143.2746 149.9055 163.4212 181.6741 201.1866 230.7986 246.8152 250.7190 275.8843 306.3131 314.3973 331.6800 352.9909 399.6726 431.4647 444.1764 446.8388 468.6764 501.6503 512.5984 553.7341 598.6303 652.1756 709.3365 711.8381 719.7497 725.9691 737.9634 743.8146 774.5634 802.9509 818.2639 854.6294 880.6913 887.0077 890.2437 919.4598 924.6496 926.0843 955.0573 965.7876 983.8474 994.8116 1003.2706 1012.8722 1013.5928 1037.0007 1046.7169 1046.9141 1065.0356 1074.3775 1077.9394 1082.5659 1090.8997 1117.6793 1118.4651 1137.0919 1140.1752 1163.0282 1184.3878 1195.0543 1205.2213 1217.2533 1221.5254 1232.3672 1245.9039 1247.3395 1259.6716 1264.3257 1274.0413 1280.8698 1282.4676 1288.9601 1293.1343 1295.8189 1306.1405 1321.2530 1333.1055 1340.7800 1350.0878 1354.8596 1356.2295 1363.0770 1364.3722 1377.7259 1389.6001 1390.6574 1397.0303 1412.6316 1452.3981 1455.3224 1459.0538 1459.9762 1464.0372 1465.9098 1471.0227 1473.5763 1475.1204 1476.7291 1477.6991 1481.9735 1486.3593 1488.0812 1490.3060 1504.1882 1587.7191 1623.8092 2936.0068 2947.1746 2948.2452 2948.4149 2949.3976 2951.0779 2952.2006 2956.4719 2961.7437 2968.0711 2971.6424 2971.8950 2977.3191 2982.2555 2985.0371 2988.4331 2993.6270 3002.2749 3006.7433 3009.4047 3017.6203 3030.7547 3040.9684 3052.3198 3065.5452 3068.3831 3070.0545 3076.5256 3080.9540 3096.4791 3103.8367 3131.6458 3.9301 1.3653 2.0074 1.5780 3.5081 3.0541 2.5381 1.9370 3.0533 2.6222 1.8294 2.7203 3.2228 2.9169 3.1984 1.5688 1.1311 2.1738 1.6587 2.5388 3.7732 3.0479 2.9310 2.2602 3.0345 2.6369 3.0642 3.6457 3.5774 2.7197 2.6307 3.1392 4.2231 3.4727 2.8802 2.8943 1.0806 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