Gaussian 09 GINC-KIMIK2125 CBGUSER 000048625 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.26959999999974 1 1 AuxInfo=1/0/N:27,10,15,26,8,9,21,22,16,23,24,18,19,17,4,6,25,5,11,20,13,12,7,14,3,2,1/E:(5,6)(10,11)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,26.4,27.1/rA:58O1N4NCCCC3CCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s2;s2;s5;s7;s3s7;s6;s3s11;s11;s12;s3;s13;s13;s1s14;s16;s17s21;s18;s19;s23s24;s20;s25;s4;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16296.inp" -scrdir="/scratch/" chk=000048625.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000048625 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 26 26 26 27 27 27 20 4 6 8 9 12 14 17 5 28 29 7 10 30 13 31 32 11 12 33 34 35 36 37 38 39 40 41 14 15 16 18 19 20 42 43 44 21 45 22 46 23 47 24 48 26 22 49 50 25 51 25 52 27 53 54 55 56 57 58 1.2578 1.5219 1.5219 1.522 1.5219 1.3915 1.3765 1.3952 1.5349 1.0926 1.0976 1.52 1.5331 1.0936 1.5003 1.0978 1.0848 1.3918 1.3541 1.0951 1.0925 1.094 1.0775 1.0996 1.0887 1.0967 1.0963 1.0898 1.3784 1.4788 1.4251 1.3905 1.3906 1.4341 1.094 1.0851 1.0953 1.3468 1.0835 1.3429 1.0809 1.3948 1.0836 1.3949 1.0864 1.5352 1.4539 1.0846 1.0832 1.3947 1.0869 1.3949 1.0868 1.4913 1.0911 1.0926 1.0949 1.0953 1.0954 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 4 4 4 6 6 8 12 12 14 2 2 2 5 5 28 4 4 4 7 7 10 2 2 2 13 13 31 5 5 11 2 2 2 33 33 34 2 2 2 36 36 37 5 5 5 39 39 40 7 7 14 3 3 7 6 6 18 3 3 11 11 11 11 42 42 43 12 12 21 3 3 22 13 13 23 13 13 24 1 1 14 16 16 22 17 17 21 18 18 25 19 19 25 23 23 24 20 20 20 53 53 54 25 25 25 56 56 57 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 8 9 8 9 9 14 17 17 5 28 29 28 29 29 7 10 30 10 30 30 13 31 32 31 32 32 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 14 15 15 7 16 16 18 19 19 11 20 20 42 43 44 43 44 44 21 45 45 22 46 46 23 47 47 24 48 48 14 26 26 22 49 49 21 50 50 25 51 51 25 52 52 24 27 27 53 54 55 54 55 55 56 57 58 57 58 58 109.4822 109.4743 109.4629 109.4679 109.4703 109.4697 108.452 123.0721 128.4759 110.2303 107.3182 106.9378 114.4451 110.1146 107.4765 113.151 110.035 110.4724 110.4846 109.4266 102.7786 113.0697 107.6248 110.7607 110.8 107.2172 107.2353 124.8771 124.9425 110.1804 107.8102 110.5526 108.7478 108.5769 109.6554 111.4265 113.7658 106.3198 110.0853 102.7703 119.052 103.1608 109.6486 110.9583 114.856 107.1692 106.2576 107.581 106.2705 127.4639 126.2656 106.7017 117.465 135.8334 119.7098 119.6607 120.6295 108.3954 124.5331 127.0714 110.9757 115.4718 110.2371 105.6153 108.7198 105.4607 119.5878 120.6684 119.7156 119.2287 119.8785 120.8857 119.6907 121.935 118.359 119.671 121.186 119.1394 122.2503 116.8284 120.9213 121.5084 120.7775 117.7103 119.138 121.9029 118.9581 120.0009 119.3096 120.6883 120.007 119.3132 120.6793 120.001 119.9971 120.0019 110.399 110.4464 108.647 111.6094 108.3447 107.2752 111.1475 111.1466 110.0784 106.9789 108.695 108.6926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 6 6 6 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 14 14 17 17 12 12 17 17 12 12 14 14 2 2 2 28 28 28 29 29 29 4 4 10 10 30 30 4 4 4 7 7 7 30 30 30 2 2 31 31 32 32 5 5 12 12 5 5 11 11 7 7 15 15 7 7 7 14 14 14 3 3 7 7 6 6 19 19 6 6 18 18 3 3 11 11 12 12 45 45 3 3 46 46 13 13 47 47 13 13 48 48 1 1 1 14 14 14 16 16 49 49 18 18 51 51 19 19 52 52 23 23 23 24 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 25 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 22 22 22 22 25 25 25 25 25 25 25 25 27 27 27 27 27 27 5 28 29 5 28 29 5 28 29 13 31 32 13 31 32 13 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 7 16 7 16 11 20 11 20 22 46 22 46 7 10 30 7 10 30 7 10 30 11 12 11 12 11 12 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 14 15 14 15 3 16 3 16 3 20 3 20 42 43 44 42 43 44 21 45 21 45 23 47 23 47 24 48 24 48 1 26 1 26 22 49 22 49 21 50 21 50 25 51 25 51 25 52 25 52 53 54 55 53 54 55 17 50 17 50 24 27 24 27 23 27 23 27 56 57 58 56 57 58 56.6001 -178.1683 -63.0936 176.6047 -58.1637 56.911 -63.4005 61.8311 176.9059 -179.9937 57.3026 -59.6279 59.9978 -62.7059 -179.6364 -59.9978 177.2985 60.368 53.0375 171.58 -65.7871 173.0509 -68.4066 54.2263 -66.9532 51.5893 174.2222 93.773 -153.8566 -42.7767 -26.2349 86.1356 -162.7845 -146.2293 -33.8588 77.221 0.0111 -179.975 -179.9972 0.0167 -0.0066 -179.9433 -179.9977 0.0656 -0.0082 179.039 179.9817 -0.9712 59.525 -176.3467 -63.5509 -61.54 62.5883 175.384 177.2757 -58.596 54.1997 60.4894 -119.552 -63.393 116.5657 -175.8582 4.1005 66.4726 -175.3365 -53.0662 -167.8684 -49.6775 72.5928 -51.2019 66.989 -170.7407 90.0067 -90.0106 -149.0736 30.909 -32.3598 147.6228 179.9715 -0.0639 0.0076 179.9722 -179.9754 0.0069 -0.0115 179.9708 -0.0004 179.9343 -179.9656 -0.0309 -111.5405 8.5887 127.9508 68.4174 -171.4534 -52.0913 0.0011 178.0648 -179.9798 -1.9161 -179.999 1.4441 0.0185 -178.5383 179.9951 -0.7087 -0.0225 179.2738 -30.105 149.9234 149.9703 -30.0013 -0.0261 179.2425 -178.1084 1.1601 -0.0169 179.6116 -179.0542 0.5743 -0.0045 -179.5912 178.6038 -0.9829 0.0124 179.7413 -179.2984 0.4305 -96.8883 139.1957 21.7896 83.0848 -40.8313 -158.2373 0.0347 -179.6048 -179.2554 1.1051 -0.0054 -179.9517 179.5755 -0.3708 0.0015 179.9478 -179.7237 0.2226 -149.6255 -30.591 89.89 30.4282 149.4627 -90.0563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 330 348 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 58 58 58 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= 25200 NPrTT= 126913 LenC2= 22011 LenP2D= 67747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 4.30D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 330 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00176 0.00223 0.00279 0.00311 0.00341 0.00483 0.00761 0.00878 0.00924 0.00997 0.01289 0.01439 0.01610 0.01679 0.01726 0.01815 0.01918 0.01976 0.02021 0.02090 0.02140 0.02157 0.02159 0.02165 0.02169 0.02178 0.02206 0.02219 0.02226 0.02323 0.02384 0.02513 0.02974 0.03593 0.03643 0.04038 0.04558 0.04706 0.05064 0.05214 0.05329 0.05379 0.05556 0.05656 0.05762 0.05773 0.05804 0.05895 0.06092 0.06689 0.06842 0.07123 0.07156 0.07260 0.07328 0.07357 0.09328 0.09491 0.12951 0.13107 0.14965 0.15429 0.15587 0.15794 0.15874 0.15964 0.15987 0.15988 0.15996 0.15998 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16013 0.16018 0.16040 0.16063 0.16092 0.16122 0.16171 0.16221 0.16461 0.16819 0.20014 0.21247 0.21929 0.21991 0.22664 0.22923 0.23321 0.24103 0.24335 0.24665 0.24874 0.24977 0.24999 0.25032 0.25494 0.26021 0.26960 0.28511 0.28878 0.29381 0.29625 0.29777 0.30261 0.30981 0.32310 0.33196 0.33715 0.33932 0.33976 0.34024 0.34064 0.34113 0.34156 0.34199 0.34212 0.34249 0.34270 0.34308 0.34353 0.34388 0.34411 0.34485 0.34593 0.34646 0.34810 0.34928 0.35079 0.35148 0.35180 0.35203 0.35250 0.35308 0.35468 0.35532 0.35571 0.35608 0.35661 0.35864 0.36214 0.36583 0.40014 0.40295 0.41175 0.42232 0.43022 0.43520 0.44636 0.45174 0.46510 0.46628 0.47042 0.47164 0.47313 0.50055 0.50404 0.53659 0.55175 0.70639 0.79894 RFO step: Lambda=-3.94661374D-08. 1 2 0.00159793 0.00000072 0.00000032 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 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 2.41672 2.94751 2.97782 2.88226 2.88271 2.68900 2.69051 2.63621 2.93840 2.08511 2.08887 2.87399 2.94909 2.09123 2.85393 2.08689 2.08053 2.69619 2.70162 2.08091 2.07644 2.07983 2.07514 2.07806 2.08127 2.09021 2.08323 2.08506 2.71258 2.85799 2.69100 2.68476 2.68417 2.77941 2.09125 2.08011 2.08513 2.64088 2.06881 2.62534 2.06097 2.66408 2.07396 2.66344 2.07415 2.88185 2.70364 2.06702 2.06447 2.68471 2.07071 2.68531 2.07075 2.86343 2.08944 2.08615 2.07983 2.08492 2.08474 2.09210 1.91797 1.86922 1.94076 1.92167 1.92476 1.88848 1.90428 2.11658 2.26222 2.07127 1.83494 1.83344 1.93888 1.88909 1.88688 2.03887 1.86656 1.86970 1.96951 1.87085 1.83555 2.00727 1.82363 1.82695 1.95007 1.93941 1.90853 2.27111 2.13348 1.87712 1.89678 1.90683 1.90782 1.92309 1.91560 1.91353 1.90482 1.89669 1.89443 1.93399 1.91367 1.91966 1.94490 1.90611 1.96175 1.88571 1.88682 1.87582 1.89772 2.19024 2.19522 1.88151 2.07231 2.32921 2.10325 2.11228 2.06624 1.86376 2.11384 2.30558 1.95976 1.94861 1.94866 1.88049 1.85890 1.86191 2.09559 2.08572 2.10121 2.08605 2.01119 2.18594 2.10649 2.09300 2.08344 2.10675 2.09530 2.08099 2.11427 2.07234 2.09653 2.08788 2.10061 2.09462 2.10780 2.06661 2.10869 2.11376 2.08640 2.08292 2.11379 2.08696 2.08235 2.05902 2.11235 2.11132 1.94373 1.96322 1.87906 1.88212 1.89377 1.90058 1.94970 1.95000 1.93080 1.88934 1.86993 1.87039 0.78117 2.96186 -1.33227 2.86835 -1.23414 0.75491 -1.35494 0.82575 2.81480 3.00449 0.86029 -1.14554 0.94961 -1.19459 3.08276 -1.13313 3.00585 1.00002 0.96705 3.06594 -1.12334 3.05185 -1.13245 0.96147 -1.12663 0.97226 3.06617 1.02695 3.13784 -1.05795 -1.10523 1.00565 3.09305 3.07517 -1.09713 0.99027 0.01644 -3.10895 -3.13970 0.01809 -0.00069 3.13994 -3.12614 0.01449 -0.00687 3.13828 3.11688 -0.02116 1.04188 -3.01595 -1.05522 -1.08736 1.13800 3.09872 3.12682 -0.93101 1.02972 1.06918 -2.13843 -1.10493 1.97064 -3.11752 -0.04194 1.02692 3.10886 -1.09418 -2.99077 -0.90882 1.17133 -0.95710 1.12484 -3.07819 1.59943 -1.60007 -2.60880 0.47489 -0.47190 2.61179 3.10861 -0.03762 0.02557 -3.12066 -3.11440 0.00762 -0.02574 3.09629 -0.01544 3.12726 3.13081 -0.00967 -2.00943 0.10473 2.18735 1.12674 -3.04228 -0.95966 -0.01519 3.08738 -3.13553 -0.03296 3.11241 -0.00498 0.02722 -3.09017 -3.11094 0.01159 -0.02606 3.09648 0.04792 -3.08507 -3.09491 0.05529 0.00154 3.12916 -3.10068 0.02694 -0.00734 -3.13559 3.13032 0.00207 -0.01257 -3.13884 3.10496 -0.02131 0.01020 3.13764 -3.11249 0.01495 -2.00680 2.16116 0.06722 1.12639 -0.98883 -3.08277 0.01001 3.13794 -3.11766 0.01027 -0.00379 -3.11193 3.12251 0.01437 0.00496 3.11313 -3.12251 -0.01434 -2.64545 -0.52602 1.55625 0.53059 2.65003 -1.55089 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 0.00000 0.00002 0.00005 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 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0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00004 0.00004 -0.00012 0.00009 0.00004 -0.00003 0.00000 0.00009 -0.00004 0.00002 -0.00012 -0.00003 0.00009 -0.00013 0.00003 0.00002 0.00004 0.00000 0.00006 -0.00008 -0.00003 -0.00009 -0.00001 0.00020 0.00000 -0.00006 0.00008 0.00001 0.00000 0.00010 0.00004 0.00002 -0.00006 -0.00010 -0.00002 0.00000 0.00004 0.00001 0.00006 -0.00010 -0.00002 0.00006 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00004 0.00003 0.00000 0.00003 -0.00003 0.00020 -0.00016 -0.00003 -0.00004 0.00000 0.00003 0.00000 -0.00002 0.00003 -0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00002 -0.00011 0.00009 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00003 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00032 -0.00045 -0.00036 -0.00026 -0.00039 -0.00029 -0.00015 -0.00028 -0.00018 -0.00078 -0.00069 -0.00064 -0.00084 -0.00076 -0.00071 -0.00091 -0.00082 -0.00077 -0.00002 0.00006 0.00002 0.00003 0.00010 0.00007 -0.00004 0.00004 0.00000 -0.00122 -0.00121 -0.00131 -0.00111 -0.00111 -0.00120 -0.00114 -0.00114 -0.00123 -0.00019 -0.00009 -0.00010 0.00000 0.00013 -0.00004 0.00003 -0.00014 0.00002 0.00001 0.00013 0.00012 0.00071 0.00069 0.00078 0.00080 0.00078 0.00087 0.00077 0.00076 0.00084 -0.00003 0.00036 0.00000 0.00039 -0.00009 0.00030 0.00083 0.00088 0.00087 0.00072 0.00077 0.00076 0.00077 0.00082 0.00082 -0.00068 -0.00050 -0.00079 -0.00060 -0.00065 -0.00047 0.00026 0.00015 -0.00009 -0.00020 -0.00014 -0.00026 0.00018 0.00005 -0.00002 0.00018 0.00008 0.00028 -0.00001 -0.00007 -0.00007 -0.00013 -0.00020 -0.00020 0.00002 0.00012 0.00015 0.00026 0.00020 0.00031 0.00003 0.00013 -0.00018 -0.00019 0.00001 0.00000 -0.00007 -0.00032 -0.00029 -0.00054 -0.00005 -0.00007 -0.00015 -0.00017 -0.00006 -0.00009 -0.00005 -0.00009 -0.00001 -0.00002 -0.00011 -0.00013 -0.00007 -0.00004 -0.00006 -0.00002 0.00015 0.00014 0.00013 0.00039 0.00039 0.00037 0.00007 0.00011 0.00009 0.00013 -0.00005 -0.00006 -0.00004 -0.00005 0.00009 0.00010 0.00006 0.00007 0.00012 0.00011 0.00015 0.00010 0.00009 0.00014 2.41675 2.94754 2.97799 2.88229 2.88274 2.68900 2.69054 2.63622 2.93853 2.08508 2.08888 2.87397 2.94911 2.09123 2.85388 2.08687 2.08056 2.69622 2.70162 2.08090 2.07644 2.07983 2.07517 2.07806 2.08126 2.09020 2.08322 2.08509 2.71265 2.85803 2.69100 2.68476 2.68421 2.77947 2.09125 2.08011 2.08511 2.64090 2.06882 2.62537 2.06097 2.66410 2.07397 2.66343 2.07416 2.88183 2.70362 2.06703 2.06448 2.68472 2.07072 2.68533 2.07075 2.86345 2.08943 2.08614 2.07984 2.08492 2.08474 2.09210 1.91798 1.86926 1.94072 1.92171 1.92464 1.88857 1.90431 2.11655 2.26221 2.07136 1.83490 1.83347 1.93876 1.88906 1.88697 2.03875 1.86659 1.86972 1.96955 1.87085 1.83560 2.00719 1.82361 1.82685 1.95006 1.93962 1.90853 2.27105 2.13355 1.87712 1.89677 1.90693 1.90786 1.92311 1.91555 1.91344 1.90480 1.89668 1.89447 1.93401 1.91373 1.91956 1.94488 1.90617 1.96173 1.88573 1.88680 1.87579 1.89772 2.19020 2.19525 1.88151 2.07235 2.32917 2.10345 2.11213 2.06621 1.86373 2.11384 2.30562 1.95977 1.94859 1.94869 1.88045 1.85893 1.86190 2.09558 2.08570 2.10124 2.08606 2.01116 2.18596 2.10649 2.09301 2.08343 2.10677 2.09532 2.08094 2.11430 2.07224 2.09662 2.08787 2.10062 2.09461 2.10781 2.06663 2.10867 2.11379 2.08637 2.08293 2.11379 2.08697 2.08234 2.05899 2.11240 2.11130 1.94375 1.96318 1.87908 1.88214 1.89373 1.90061 1.94966 1.95004 1.93080 1.88933 1.86992 1.87041 0.78085 2.96141 -1.33263 2.86810 -1.23453 0.75462 -1.35509 0.82547 2.81462 3.00371 0.85960 -1.14618 0.94876 -1.19535 3.08206 -1.13404 3.00504 0.99925 0.96702 3.06599 -1.12331 3.05187 -1.13234 0.96154 -1.12667 0.97229 3.06617 1.02573 3.13663 -1.05925 -1.10635 1.00455 3.09185 3.07402 -1.09827 0.98904 0.01625 -3.10904 -3.13980 0.01809 -0.00056 3.13990 -3.12610 0.01435 -0.00684 3.13830 3.11701 -0.02104 1.04258 -3.01526 -1.05444 -1.08656 1.13878 3.09959 3.12759 -0.93025 1.03057 1.06915 -2.13807 -1.10493 1.97104 -3.11761 -0.04164 1.02775 3.10974 -1.09330 -2.99005 -0.90806 1.17209 -0.95632 1.12567 -3.07737 1.59874 -1.60057 -2.60959 0.47429 -0.47255 2.61132 3.10886 -0.03747 0.02547 -3.12086 -3.11454 0.00736 -0.02556 3.09634 -0.01546 3.12744 3.13089 -0.00939 -2.00945 0.10465 2.18727 1.12661 -3.04248 -0.95985 -0.01517 3.08750 -3.13538 -0.03271 3.11262 -0.00467 0.02725 -3.09004 -3.11112 0.01140 -0.02605 3.09648 0.04785 -3.08539 -3.09520 0.05474 0.00149 3.12909 -3.10083 0.02677 -0.00739 -3.13568 3.13027 0.00198 -0.01258 -3.13886 3.10484 -0.02144 0.01014 3.13760 -3.11254 0.01492 -2.00665 2.16131 0.06734 1.12679 -0.98844 -3.08240 0.01008 3.13805 -3.11757 0.01040 -0.00384 -3.11199 3.12248 0.01432 0.00505 3.11323 -3.12245 -0.01427 -2.64534 -0.52591 1.55640 0.53069 2.65012 -1.55075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.006196 0.001598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.346460e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 26 26 26 27 27 27 20 4 6 8 9 12 14 17 5 28 29 7 10 30 13 31 32 11 12 33 34 35 36 37 38 39 40 41 14 15 16 18 19 20 42 43 44 21 45 22 46 23 47 24 48 26 22 49 50 25 51 25 52 27 53 54 55 56 57 58 1.2789 1.5598 1.5758 1.5252 1.5255 1.423 1.4238 1.395 1.5549 1.1034 1.1054 1.5209 1.5606 1.1066 1.5102 1.1043 1.101 1.4268 1.4296 1.1012 1.0988 1.1006 1.0981 1.0997 1.1014 1.1061 1.1024 1.1034 1.4354 1.5124 1.424 1.4207 1.4204 1.4708 1.1066 1.1007 1.1034 1.3975 1.0948 1.3893 1.0906 1.4098 1.0975 1.4094 1.0976 1.525 1.4307 1.0938 1.0925 1.4207 1.0958 1.421 1.0958 1.5153 1.1057 1.1039 1.1006 1.1033 1.1032 1.1071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 4 4 4 6 6 8 12 12 14 2 2 2 5 5 28 4 4 4 7 7 10 2 2 2 13 13 31 5 5 11 2 2 2 33 33 34 2 2 2 36 36 37 5 5 5 39 39 40 7 7 14 3 3 7 6 6 18 3 3 11 11 11 11 42 42 43 12 12 21 3 3 22 13 13 23 13 13 24 1 1 14 16 16 22 17 17 21 18 18 25 19 19 25 23 23 24 20 20 20 53 53 54 25 25 25 56 56 57 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 6 8 9 8 9 9 14 17 17 5 28 29 28 29 29 7 10 30 10 30 30 13 31 32 31 32 32 11 12 12 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 14 15 15 7 16 16 18 19 19 11 20 20 42 43 44 43 44 44 21 45 45 22 46 46 23 47 47 24 48 48 14 26 26 22 49 49 21 50 50 25 51 51 25 52 52 24 27 27 53 54 55 54 55 55 56 57 58 57 58 58 109.8917 107.0986 111.1973 110.1038 110.2804 108.202 109.107 121.2712 129.6155 118.6749 105.1345 105.0486 111.0894 108.237 108.1101 116.8189 106.946 107.1259 112.8445 107.1918 105.169 115.0082 104.4864 104.6763 111.7311 111.1202 109.3509 130.1252 122.2391 107.551 108.6773 109.2535 109.3101 110.1852 109.7559 109.6373 109.138 108.6722 108.5428 110.8097 109.6453 109.9883 111.4344 109.2122 112.3998 108.043 108.1068 107.4766 108.7313 125.4913 125.7769 107.8027 118.7349 133.4538 120.5075 121.0249 118.387 106.7858 121.114 132.1002 112.2862 111.647 111.6502 107.744 106.507 106.6795 120.0684 119.503 120.3904 119.5217 115.2326 125.2453 120.6931 119.92 119.3725 120.7076 120.0517 119.2319 121.139 118.7366 120.1226 119.6266 120.3559 120.0127 120.7682 118.4081 120.8192 121.1095 119.542 119.3428 121.1113 119.5741 119.3097 117.973 121.0288 120.9699 111.3677 112.4844 107.6621 107.8377 108.5049 108.8953 111.7096 111.727 110.6266 108.2512 107.1388 107.1655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 6 6 6 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 6 6 6 8 8 8 14 14 17 17 12 12 17 17 12 12 14 14 2 2 2 28 28 28 29 29 29 4 4 10 10 30 30 4 4 4 7 7 7 30 30 30 2 2 31 31 32 32 5 5 12 12 5 5 11 11 7 7 15 15 7 7 7 14 14 14 3 3 7 7 6 6 19 19 6 6 18 18 3 3 11 11 12 12 45 45 3 3 46 46 13 13 47 47 13 13 48 48 1 1 1 14 14 14 16 16 49 49 18 18 51 51 19 19 52 52 23 23 23 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 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 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 25 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 14 14 14 14 17 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 22 22 22 22 25 25 25 25 25 25 25 25 27 27 27 27 27 5 28 29 5 28 29 5 28 29 13 31 32 13 31 32 13 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 7 16 7 16 11 20 11 20 22 46 22 46 7 10 30 7 10 30 7 10 30 11 12 11 12 11 12 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 14 15 14 15 3 16 3 16 3 20 3 20 42 43 44 42 43 44 21 45 21 45 23 47 23 47 24 48 24 48 1 26 1 26 22 49 22 49 21 50 21 50 25 51 25 51 25 52 25 52 53 54 55 53 54 55 17 50 17 50 24 27 24 27 23 27 23 27 56 57 58 56 57 44.7578 169.7023 -76.3336 164.3445 -70.7111 43.253 -77.6324 47.3121 161.2762 172.1443 49.2909 -65.6348 54.4084 -68.445 176.6293 -64.9238 172.2227 57.297 55.4076 175.6652 -64.3624 174.8579 -64.8845 55.0879 -64.5513 55.7063 175.6787 58.8399 179.7849 -60.6158 -63.3253 57.6197 177.219 176.194 -62.861 56.7383 0.9421 -178.1297 -179.8916 1.0366 -0.0396 179.9054 -179.1146 0.8304 -0.3933 179.8102 178.5841 -1.2124 59.6951 -172.8012 -60.4598 -62.3013 65.2024 177.5438 179.1536 -53.3428 58.9987 61.2593 -122.5231 -63.308 112.9096 -178.6208 -2.4032 58.8381 178.1246 -62.6916 -171.3583 -52.0718 67.112 -54.8376 64.4489 -176.3674 91.6404 -91.6773 -149.4731 27.2092 -27.0377 149.6446 178.11 -2.1557 1.465 -178.8008 -178.442 0.4368 -1.4746 177.4042 -0.8845 179.179 179.3822 -0.5543 -115.1321 6.0004 125.3259 64.5577 -174.3099 -54.9844 -0.8703 176.894 -179.6528 -1.8886 178.3282 -0.2855 1.5598 -177.0539 -178.2439 0.6643 -1.4929 177.4153 2.7457 -176.7614 -177.3253 3.1677 0.0884 179.2877 -177.6558 1.5435 -0.4204 -179.6561 179.3541 0.1185 -0.7203 -179.8424 177.9009 -1.2212 0.5846 179.7734 -178.3324 0.8564 -114.9812 123.8255 3.8513 64.5376 -56.6557 -176.6299 0.5736 179.7907 -178.6285 0.5887 -0.2169 -178.3004 178.9069 0.8234 0.2845 178.3691 -178.9064 -0.8218 -151.5734 -30.1384 89.1667 30.4007 151.8356 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 -6.8496 6.8936 -0.7676 9.7482 -133.3888 -120.3809 -146.5502 8.5068 4.0616 -5.3399 0.0511 13.0591 -13.1102 8.5068 4.0616 -5.3399 -224.2728 -17.3126 12.5028 -36.5102 42.9467 -39.0820 10.4937 0.2701 20.3704 -20.9536 -8172.0253 -2943.0055 -1658.4888 375.7487 251.8387 -128.7297 -72.9400 -47.4970 -15.3939 -1910.3017 -1731.9909 -794.0590 -35.2687 68.0374 1.9775 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.26959999999974 AuxInfo=1/0/N:27,10,15,26,8,9,21,22,16,23,24,18,19,17,4,6,25,5,11,20,13,12,7,14,3,2,1/E:(5,6)(10,11)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,26.4,27.1/rA:58O1N4NCCCC3CCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s2;s2;s5;s7;s3s7;s6;s3s11;s11;s12;s3;s13;s13;s1s14;s16;s17s21;s18;s19;s23s24;s20;s25;s4;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2769108 0.1096305 0.0969829 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= 315 316 316 317 318 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 25200 NPrTT= 126913 LenC2= 21437 LenP2D= 65184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.75D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 316 316 318 318 319 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1115.55051502860 -1115.72573906316 -0.175224034555 -1115.83811252531 -0.112373462155 -1112.89152082791 2.946591697409 -1115.81583603821 -2.924315210301 -1116.01034819708 -0.194512158872 -1116.08644912248 -0.076100925406 -1116.09191828273 -0.005469160246 -1116.09301312583 -0.001094843104 -1116.09310276843 -0.000089642597 -1116.09310589114 -0.000003122709 -1116.09322163122 -0.000115740080 -1116.09322221070 -0.000000579482 -1116.09322213230 0.000000078402 -1116.09322270916 -0.000000576857 -1116.09322274436 -0.000000035200 -1116.09322274704 -0.000000002678 -1116.09322274759 -0.000000000549 -1116.09322274763 -0.000000000044 -1116.09322274764 -0.000000000010 -1116.09322275 20 1.112412779187e+03 -7.749929739232e+03 2.931230149730e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673119. IVT= 353986 IEndB= 353986 NGot= 4160749568 MDV= 2632539302 LenX= 2632539302 LenY= 2632428637 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= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.69484149e+00 2.71213829e+00 -3.01979066e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.007142256 -0.024971061 0.006076380 0.002539011 -0.003596745 -0.006478687 0.012845648 -0.034380533 -0.003970372 -0.005510728 -0.001617345 0.012618578 0.020596565 -0.002814183 -0.001559677 -0.019333002 -0.006116680 0.008685752 -0.013136670 0.069344708 0.022522244 0.007697772 0.003119326 -0.001886323 -0.032699368 0.002525845 -0.040213070 -0.000064886 0.010284356 0.009709258 -0.000898104 0.018655097 0.003868265 -0.010291370 -0.039697404 0.027170582 0.015594219 0.016874399 0.006234712 0.010443078 -0.004498710 -0.022905909 0.006987149 0.007266492 -0.006186395 -0.001727457 0.033561010 -0.001967515 0.014861340 0.008292854 -0.019335577 0.000479459 -0.015396243 -0.000295312 -0.014023989 0.004989229 -0.001621962 0.019084293 0.000137515 -0.024849248 0.006038751 -0.048459412 -0.000676656 -0.031500792 -0.004432546 0.031809751 0.010190065 -0.005602907 0.002285311 -0.004245000 0.012211055 0.001337820 -0.011835261 -0.009940166 -0.008850098 -0.006907924 -0.007409881 0.005482227 -0.003652922 -0.003101488 -0.006817923 0.005514275 -0.000678763 -0.003201931 -0.002903404 0.004088918 0.003055948 -0.007088237 -0.002790822 0.001636832 0.000021468 0.006124028 0.000031949 0.010905899 -0.001203862 0.000535018 0.002968642 0.002910236 -0.002654049 -0.003659694 -0.002494072 0.001465274 -0.002930450 0.002700018 0.001330681 0.011794529 -0.000310780 0.007679340 -0.008032365 0.000513771 -0.002810560 0.009671125 -0.001712133 0.006867330 -0.002247935 0.005250877 0.005156731 0.001770895 -0.003342884 0.001360896 0.005052323 0.002204879 -0.005778785 0.002227873 0.001028289 -0.009763803 -0.003761933 0.004907647 0.007749953 0.005352174 0.001353701 -0.004311009 -0.003446832 0.005825464 0.004601477 0.008754873 0.005320170 -0.005689250 0.008084974 -0.001597640 0.003635651 -0.000420235 0.006575556 0.002469357 -0.003929259 -0.002687811 0.005087201 0.002428356 -0.005648337 -0.001518784 -0.000771353 -0.005695757 -0.001640982 -0.005771993 0.000351207 -0.001795001 0.003092610 0.008061875 -0.001629123 -0.004670472 0.008432234 -0.003043406 0.004357042 -0.004014049 0.000155651 -0.005674126 0.001779192 -0.001368948 0.000561531 -0.005966156 -0.000976785 -0.005922437 -0.004511577 0.003176972 0.069344708 0.012302647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1116.15322415453 -1116.15324287599 -0.000018721461 -1116.15324270922 0.000000166770 -1116.15324292467 -0.000000215453 -1116.15324293436 -0.000000009686 -1116.15324293741 -0.000000003052 -1116.15324293779 -0.000000000382 -1116.15324293782 -0.000000000030 -1116.15324293778 0.000000000049 -1116.15324294 9 1.110345663207e+03 -7.540989884412e+03 2.828461658803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673119. IVT= 353986 IEndB= 353986 NGot= 4160749568 MDV= 2632539302 LenX= 2632539302 LenY= 2632428637 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= 55278 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 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57.397171 57.392490 57.410153 57.393944 57.392472 57.387284 57.386579 57.391674 57.397807 57.395598 57.388785 57.382051 57.397471 80.068460 80.072517 105.843159 1.110345663207D+03 PT17459S 2017-05-12T22:18:15.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13252 0.85916 0.97272 0.88553 1.04772 1.05135 1.27258 0.32650 0.25864 0.42317 1.15945 0.83076 0.83219 0.76214 1.00074 0.99868 1.00050 0.15749 0.13698 0.15133 1.15916 0.83090 0.83597 0.69716 1.05292 1.01902 1.04329 0.26052 0.07348 0.24504 1.17437 0.81394 0.73622 0.66579 0.83994 0.86402 0.92029 0.13678 0.11096 0.18867 1.17421 0.81398 0.71682 0.62578 0.89232 0.88031 0.88760 0.08759 0.08885 0.08970 1.17426 0.81391 0.72803 0.71948 0.89269 0.93754 0.83156 0.16223 0.25801 0.09966 1.17412 0.81364 0.73761 0.37917 0.88421 0.90558 0.89947 0.07947 -0.14423 0.03310 1.17428 0.81415 0.73982 0.70808 0.90125 0.89447 0.88640 0.14367 0.15780 0.16161 1.17423 0.81401 0.73383 0.73764 0.94008 0.86171 0.89282 0.18032 0.14097 0.18596 1.17419 0.81424 0.72285 0.71902 0.90429 0.90994 0.91773 0.16306 0.19978 0.20066 1.17422 0.81362 0.74637 0.38207 0.85310 0.92296 0.87671 0.09146 -0.08663 0.12161 1.17421 0.81368 0.75521 0.36502 0.85760 0.92381 0.86857 0.04423 -0.07357 0.09118 1.17425 0.81391 0.74577 0.36173 0.89977 0.91392 0.82990 -0.16147 -0.23069 0.17584 1.17412 0.81390 0.74851 0.31739 0.90162 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0.17704 1.17413 0.81430 0.72506 0.72292 0.91076 0.92344 0.92832 0.17946 0.19923 0.21657 0.51795 0.19850 0.51550 0.20826 0.52451 0.21835 0.51497 0.19402 0.51987 0.19298 0.51160 0.22553 0.50845 0.19900 0.51174 0.22822 0.51705 0.15931 0.51344 0.21189 0.51481 0.18721 0.51449 0.25384 0.50945 0.22985 0.51801 0.25722 0.51520 0.24754 0.52205 0.24523 0.50931 0.22546 0.52021 0.23764 0.50764 0.17589 0.52190 0.22509 0.52133 0.23221 0.51748 0.22488 0.51375 0.23100 0.51783 0.22226 0.51764 0.22150 0.51078 0.24099 0.51418 0.27957 0.50615 0.21149 0.51198 0.25236 0.51200 0.25278 0.50867 0.23547 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.229898 -0.030238 -0.217452 -0.450977 -0.257171 -0.617362 0.237844 -0.581536 -0.661583 -0.725754 0.104499 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0.07884 0.07570 0.10647 1.17437 0.81390 0.73058 0.74516 0.91894 0.87515 0.82459 0.16027 0.19888 0.12613 1.17423 0.81392 0.73289 0.42860 0.87650 0.87696 0.88061 0.06041 -0.08489 0.03534 1.17429 0.81417 0.73799 0.71065 0.86910 0.85517 0.94876 0.13206 0.13380 0.19955 1.17427 0.81413 0.73468 0.73326 0.95805 0.91625 0.80357 0.18449 0.16775 0.10631 1.17424 0.81426 0.72274 0.72680 0.90405 0.88912 0.91284 0.17182 0.17606 0.19654 1.17436 0.81372 0.74418 0.48331 0.83347 0.89684 0.85404 0.10165 -0.08504 0.10344 1.17434 0.81381 0.75724 0.38188 0.82604 0.89359 0.86662 0.06985 -0.05035 0.04995 1.17431 0.81401 0.74384 0.40643 0.88600 0.89070 0.83368 -0.19260 -0.14109 0.13953 1.17428 0.81400 0.74511 0.40418 0.88913 0.85743 0.85414 0.12176 -0.05566 0.06024 1.17416 0.81427 0.71996 0.74563 0.93873 0.88635 0.91539 0.23385 0.18254 0.19414 1.17431 0.81405 0.74806 0.53339 0.84901 0.92629 0.86368 0.23665 0.05245 0.16750 1.17440 0.81406 0.76948 0.49725 0.87750 0.80656 0.89951 0.16874 0.08509 0.12570 1.17440 0.81399 0.75294 0.56023 0.94160 0.88097 0.78627 0.18250 0.08081 0.20377 1.17440 0.81400 0.75268 0.55628 0.91559 0.89640 0.79781 0.02500 0.20744 0.23538 1.17460 0.81380 0.78705 0.33858 0.79469 0.85756 0.81920 0.13460 0.02716 0.11187 1.17441 0.81412 0.75689 0.52868 0.82537 0.91067 0.86613 0.15406 0.00330 0.17174 1.17435 0.81417 0.75082 0.53904 0.83056 0.94763 0.84938 0.09956 0.13783 0.06916 1.17440 0.81402 0.75251 0.56657 0.90869 0.90619 0.79554 0.02794 0.20299 0.23246 1.17440 0.81402 0.75250 0.56626 0.93876 0.88279 0.78881 0.19055 0.08269 0.19499 1.17448 0.81401 0.76363 0.40375 0.91586 0.87475 0.76239 -0.14755 -0.10205 0.11311 1.17420 0.81423 0.72714 0.72774 0.91291 0.92509 0.89980 0.18851 0.20699 0.19028 1.17417 0.81433 0.72328 0.73635 0.88837 0.92411 0.92775 0.16504 0.21375 0.22252 0.51360 0.23146 0.51250 0.23169 0.51974 0.24975 0.51239 0.21394 0.51246 0.18688 0.50868 0.22801 0.50623 0.20664 0.50956 0.23305 0.50600 0.18969 0.50758 0.20613 0.50920 0.24331 0.50976 0.26788 0.50678 0.23521 0.51122 0.26893 0.50796 0.26183 0.51662 0.26728 0.50690 0.22988 0.51475 0.25165 0.49658 0.16776 0.51483 0.23971 0.51568 0.25013 0.51258 0.23404 0.51010 0.24017 0.51337 0.23374 0.51345 0.23371 0.50521 0.25593 0.50831 0.26809 0.50375 0.22016 0.50809 0.25445 0.50811 0.25417 0.50340 0.24178 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.271039 -0.092861 -0.270491 -0.355932 -0.251346 -0.567970 0.205434 -0.575545 -0.592769 -0.688482 0.080013 0.217037 0.445183 0.135378 -0.805029 -0.365387 -0.218283 -0.377499 -0.374983 0.140869 -0.205370 -0.212479 -0.381309 -0.385764 0.427626 -0.766882 -0.789689 0.254942 0.255815 0.230510 0.273664 0.300666 0.263308 0.287128 0.257394 0.304308 0.286289 0.247496 0.222358 0.258009 0.219851 0.230209 0.216101 0.263224 0.233594 0.335656 0.245469 0.234190 0.253383 0.249733 0.252887 0.252837 0.238856 0.223603 0.276090 0.237458 0.237720 0.254822 1.00000 -2.77968653e+00 2.95769600e+00 -8.34002138e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0653 7.5177 -0.2120 10.3189 -115.9394 -125.8015 -146.3583 8.6442 5.1016 -7.5677 13.4270 3.5649 -16.9919 8.6442 5.1016 -7.5677 -248.8763 13.2068 21.2206 -47.2965 32.3968 -38.9019 4.1139 3.5384 31.2229 -45.1324 -8986.6257 -3044.9342 -1775.4913 586.2670 50.3212 34.0848 -66.4130 -122.2233 0.7546 -2221.9302 -2060.9252 -795.3348 6.4209 108.2030 72.1388 0 -1116.1532429 3.072E-9 1.112E-5 9.9826225,2.6504225,-12.633045,6.4267386,3.7929264,-5.6263931 C01 [X(C24H31N2O1)] -2.7935015 2.8549118 0.0164785 @ 0.000002548 0.000009162 -0.000018719 -0.000017405 0.000022432 -0.000032178 0.000002187 0.000017891 -0.000011962 -0.000006751 0.000026782 -0.000006877 0.000041543 -0.000007910 0.000019815 -0.000035556 -0.000022404 0.000023195 -0.000030213 0.000001832 0.000035083 0.000005081 -0.000007525 -0.000003041 0.000007277 -0.000006805 -0.000008180 -0.000000820 -0.000000407 0.000016378 0.000017804 0.000019682 -0.000005176 0.000002945 -0.000011425 -0.000015410 0.000047401 -0.000025644 -0.000003901 -0.000023765 -0.000011958 0.000010701 0.000003700 0.000010705 -0.000000362 0.000000543 0.000005488 0.000007012 0.000014411 0.000004058 -0.000005615 -0.000006681 0.000013191 -0.000008503 -0.000009036 0.000004367 0.000004490 0.000027535 0.000000597 -0.000012213 0.000006427 -0.000011314 -0.000006233 -0.000006665 -0.000006201 0.000004682 -0.000004822 0.000003020 0.000003681 0.000003172 0.000014053 0.000014067 -0.000003387 -0.000019096 -0.000006213 0.000002939 -0.000009297 -0.000002788 -0.000001085 -0.000004595 -0.000001601 -0.000003750 -0.000020258 -0.000000250 0.000000661 -0.000003098 0.000010658 -0.000007362 -0.000005098 -0.000005632 0.000004929 0.000001110 -0.000000355 0.000013710 0.000003204 0.000003713 -0.000008418 0.000003166 0.000006463 -0.000008228 0.000011455 0.000007887 -0.000007667 0.000005446 -0.000000718 0.000008217 -0.000004230 0.000004626 -0.000004139 -0.000000113 0.000002682 -0.000009294 -0.000002193 0.000001112 0.000004098 -0.000007565 -0.000000088 0.000006694 0.000004531 -0.000003295 0.000003749 0.000003812 -0.000003750 -0.000006344 0.000006153 -0.000003170 -0.000007057 0.000003803 -0.000002290 -0.000005372 0.000005614 -0.000001076 -0.000006092 0.000000165 -0.000008644 -0.000000951 0.000002148 -0.000005264 0.000002738 -0.000005996 0.000003117 -0.000006030 -0.000001877 0.000007622 0.000007463 -0.000005004 0.000001808 -0.000001634 -0.000002225 -0.000004454 0.000004226 -0.000001806 -0.000000324 -0.000002269 -0.000003449 0.000007215 -0.000003372 -0.000003091 -0.000009122 -0.000007350 0.000000290 -0.000002130 0.000003018 0.000006711 -0.000008909 -0.000001132 0.000001236 0.000003985 -0.000002350 -0.000000210 0.000003685 -0.000000021 -0.000001311 0.000004765 332.26959999999974 AuxInfo=1/0/N:27,10,15,26,8,9,21,22,16,23,24,18,19,17,4,6,25,5,11,20,13,12,7,14,3,2,1/E:(5,6)(10,11)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,26.4,27.1/rA:58O1N4NCCCC3CCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s2;s2;s5;s7;s3s7;s6;s3s11;s11;s12;s3;s13;s13;s1s14;s16;s17s21;s18;s19;s23s24;s20;s25;s4;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000048625 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C24H31N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.26959999999974 1 1 AuxInfo=1/0/N:27,10,15,26,8,9,21,22,16,23,24,18,19,17,4,6,25,5,11,20,13,12,7,14,3,2,1/E:(5,6)(10,11)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,26.4,27.1/rA:58O1N4NCCCC3CCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s2;s2;s5;s7;s3s7;s6;s3s11;s11;s12;s3;s13;s13;s1s14;s16;s17s21;s18;s19;s23s24;s20;s25;s4;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18493.inp" -scrdir="/scratch/" chk=000048625-Freq.chk nprocshared=8 mem=31GB #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 000048625 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000161 0.000046 0.074661 0.022752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.047606e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2486.0292742084 332 772 332 98 98 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 58 58 58 1.00e+00 60 F C24H31N2O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.26959999999974 AuxInfo=1/0/N:27,10,15,26,8,9,21,22,16,23,24,18,19,17,4,6,25,5,11,20,13,12,7,14,3,2,1/E:(5,6)(10,11)(12,13)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,26.4,27.1/rA:58O1N4NCCCC3CCCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s2;s2;s5;s7;s3s7;s6;s3s11;s11;s12;s3;s13;s13;s1s14;s16;s17s21;s18;s19;s23s24;s20;s25;s4;s4;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s15;s15;s15;s16;s17;s18;s19;s21;s22;s23;s24;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2769108 0.1096305 0.0969829 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= 25200 NPrTT= 126913 LenC2= 21437 LenP2D= 65184. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 5.75D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 319 319 319 319 319 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1115.64172582452 -1115.67643006559 -0.034704241077 -1115.36460881149 0.311821254100 -1115.78630214822 -0.421693336730 -1116.07140611501 -0.285103966787 -1116.13546429259 -0.064058177581 -1116.14920684210 -0.013742549508 -1116.15215444872 -0.002947606619 -1116.15274667673 -0.000592228015 -1116.15296063825 -0.000213961513 -1116.15299533855 -0.000034700301 -1116.15300151890 -0.000006180352 -1116.15326502823 -0.000263509331 -1116.15326525850 -0.000000230265 -1116.15326487407 0.000000384428 -1116.15326607293 -0.000001198860 -1116.15326614385 -0.000000070918 -1116.15326614842 -0.000000004571 -1116.15326614891 -0.000000000493 -1116.15326614903 -0.000000000117 -1116.15326614892 0.000000000104 -1116.15326615 21 1.110345597688e+03 -7.540989998150e+03 2.828461860105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1546673675. IVT= 354542 IEndB= 354542 NGot= 4160749568 MDV= 2632538746 LenX= 2632538746 LenY= 2632428081 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= 55278 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 4160748652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1546336096. 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= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 174 vectors produced by pass 0 Test12= 2.29D-14 1.00D-09 XBig12= 6.34D+02 9.82D+00. AX will form 174 AO Fock derivatives at one time. 174 vectors produced by pass 1 Test12= 2.29D-14 1.00D-09 XBig12= 1.71D+02 1.83D+00. 174 vectors produced by pass 2 Test12= 2.29D-14 1.00D-09 XBig12= 4.70D-01 5.47D-02. 174 vectors produced by pass 3 Test12= 2.29D-14 1.00D-09 XBig12= 1.22D-04 6.34D-04. 89 vectors produced by pass 4 Test12= 2.29D-14 1.00D-09 XBig12= 1.63D-08 1.56D-05. 4 vectors produced by pass 5 Test12= 2.29D-14 1.00D-09 XBig12= 1.21D-12 6.28D-08. 3 vectors produced by pass 6 Test12= 2.29D-14 1.00D-09 XBig12= 8.58D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 792 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.751 7.876 300.006 -38.069 -3.603 230.570 527.497 -8.837 608.372 -125.078 1.325 458.078 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7391.100S 2017-05-12T22:33:51.000+02:00 -18.82555 -14.26045 -14.17703 -10.08935 -10.08773 -10.08124 -10.07277 -10.07160 -10.05477 -10.05059 -10.03924 -10.03766 -10.03482 -10.02837 -10.02737 -10.02548 -10.02468 -10.02089 -10.01645 -10.01466 -10.01458 -10.01417 -10.00773 -10.00464 -10.00321 -9.98331 -9.97534 -1.05812 -1.03390 -1.01276 -0.89954 -0.88472 -0.86351 -0.84246 -0.83589 -0.81341 -0.80456 -0.79219 -0.78932 -0.77700 -0.76392 -0.74372 -0.73804 -0.72455 -0.70020 -0.68803 -0.66514 -0.66509 -0.64967 -0.63772 -0.62031 -0.60751 -0.60198 -0.60054 -0.59170 -0.56033 -0.55609 -0.54368 -0.53844 -0.52834 -0.52349 -0.51978 -0.51775 -0.51394 -0.51090 -0.50760 -0.49479 -0.49146 -0.49086 -0.48848 -0.48603 -0.48471 -0.47770 -0.47530 -0.47388 -0.46880 -0.46582 -0.46077 -0.45952 -0.44875 -0.44080 -0.43625 -0.43441 -0.43156 -0.42585 -0.41989 -0.41712 -0.41473 -0.40618 -0.40139 -0.39956 -0.37877 -0.36932 -0.34133 -0.33189 -0.31482 -0.27945 -0.27884 -0.17212 -0.16802 -0.16075 -0.15333 -0.11261 -0.10130 -0.07470 -0.07124 -0.06615 -0.05998 -0.05808 -0.05125 -0.03887 -0.03025 -0.02431 -0.01724 -0.01384 -0.00931 -0.00264 -0.00208 0.00468 0.00788 0.00979 0.01179 0.01448 0.01678 0.02473 0.02878 0.03435 0.03793 0.04003 0.04461 0.04697 0.04964 0.05515 0.05735 0.06317 0.06425 0.07031 0.07165 0.07258 0.07683 0.07880 0.08003 0.08179 0.08920 0.09156 0.09472 0.10537 0.10781 0.11589 0.12019 0.12260 0.12755 0.13218 0.13481 0.13844 0.14080 0.14850 0.15297 0.15620 0.15848 0.16490 0.17048 0.17649 0.17698 0.18119 0.18302 0.18871 0.18950 0.19430 0.20039 0.20543 0.20775 0.20997 0.21583 0.21796 0.22697 0.22834 0.23261 0.23599 0.24477 0.24596 0.25067 0.25502 0.25818 0.26213 0.26943 0.27136 0.27266 0.27705 0.28433 0.28724 0.28906 0.29592 0.29967 0.30420 0.30586 0.31157 0.31654 0.31819 0.32196 0.32959 0.33813 0.34144 0.34533 0.35738 0.36156 0.36989 0.37913 0.38563 0.38798 0.39165 0.39677 0.41285 0.41668 0.42074 0.42765 0.43445 0.44883 0.46063 0.46497 0.46744 0.47773 0.49648 0.49901 0.51416 0.51738 0.52001 0.52579 0.54795 0.55444 0.56458 0.56725 0.57589 0.58870 0.61750 0.63075 0.63834 0.64954 0.65532 0.66245 0.68310 0.70138 0.70680 0.73475 0.74442 0.75935 0.77152 0.78953 0.79488 0.81015 0.81260 0.81728 0.82924 0.84282 0.84830 0.85516 0.86684 0.86959 0.87501 0.89060 0.90346 0.91062 0.92174 0.92554 0.92950 0.93235 0.95189 0.96852 0.97661 0.98314 0.98736 0.99436 0.99744 1.00005 1.00442 1.02133 1.02872 1.04993 1.05397 1.06212 1.07254 1.08619 1.09596 1.10123 1.11038 1.11991 1.13448 1.15295 1.15933 1.17244 1.17811 1.19715 1.22036 1.23155 1.24003 1.27362 1.28334 1.30871 1.32961 1.35400 1.36549 1.38278 1.40380 1.48850 1.64663 22.21042 22.22898 22.35184 22.37776 22.41131 22.42721 22.44176 22.45396 22.46110 22.46659 22.49760 22.50891 22.51300 22.52427 22.54436 22.55152 22.55850 22.57598 22.59025 22.59577 22.60158 22.65555 22.67400 22.73756 31.32920 31.39838 41.48375 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 O N N C C C C C C C C C C C C C C C C C C C C C C 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 -0.271048 -0.092842 -0.270483 -0.356104 -0.251277 -0.567877 0.205520 -0.575634 -0.592696 -0.688567 0.079876 0.216933 0.445146 0.135573 -0.805001 -0.365449 -0.218342 -0.377520 -0.374952 0.140846 -0.205329 -0.212506 -0.381324 -0.385713 0.427591 -0.767005 -0.789672 0.254982 0.255840 0.230527 0.273624 0.300677 0.263335 0.287154 0.257396 0.304290 0.286273 0.247489 0.222377 0.258032 0.219877 0.230216 0.216105 0.263226 0.233615 0.335704 0.245466 0.234191 0.253369 0.249733 0.252888 0.252829 0.238884 0.223642 0.276116 0.237457 0.237719 0.254822 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O N N C C C C C C C C C C C C C C C C C C C C C C C C -0.271048 -0.092842 -0.270483 0.154718 -0.020750 0.006424 0.205520 0.232251 0.245356 0.011720 0.079876 0.216933 0.445146 0.135573 -0.095453 -0.131834 0.117362 -0.132054 -0.140761 0.140846 0.048040 0.037226 -0.128436 -0.132884 0.427591 -0.028364 -0.059675 1.00000 -2.86288988e+00 2.78132770e+00 1.51106232e-01 3.17751211e+02 7.87554490e+00 3.00005727e+02 -3.80685174e+01 -3.60336020e+00 2.30569775e+02 -29.1048 -8.6282 -0.0004 -0.0003 0.0002 1.4548 6.2269 13.8831 25.7909 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -28.9651 13.0134 25.7023 33.6492 46.1881 56.9274 64.3665 92.7899 97.8982 107.4869 119.4590 129.5174 154.1046 166.8418 181.6866 194.2220 203.8124 209.4166 223.1140 237.7162 244.1398 266.2672 287.3673 299.9640 310.2802 321.0553 327.0622 332.5885 335.9457 349.8310 389.1723 407.0850 414.7237 417.6606 435.7610 443.8221 471.8759 474.8649 495.2819 507.5243 533.7873 542.8232 575.0952 579.1356 615.0516 637.6042 646.8027 674.8404 687.9595 691.5991 731.8072 747.8635 751.4002 766.0797 771.1183 814.8092 831.2084 843.0168 856.0230 866.6087 871.7218 891.2934 913.7245 931.1862 937.0192 947.0440 966.5639 968.2636 978.4356 983.4959 987.3587 999.5162 1001.0095 1008.1316 1012.3962 1015.8708 1021.8368 1033.1971 1043.6741 1048.6866 1074.3601 1091.9522 1107.3452 1111.8224 1118.4465 1136.6845 1155.6609 1177.7326 1192.5631 1198.0741 1208.8916 1216.2484 1223.6353 1228.5479 1251.0508 1257.9800 1299.9321 1306.1281 1322.5381 1329.7534 1338.2737 1348.1473 1359.2614 1361.0595 1373.6887 1382.3191 1393.3826 1402.5683 1404.6459 1408.4140 1412.1171 1416.7781 1422.8988 1431.6441 1437.4669 1446.8268 1453.5204 1460.2919 1464.9246 1466.4852 1468.3480 1471.5702 1473.2390 1474.8128 1478.6186 1483.9133 1487.2679 1488.6049 1491.0807 1492.9124 1507.9331 1518.7225 1539.1453 1549.5752 1578.9908 1619.7431 1629.3834 2985.5684 2986.8791 2990.4315 2990.8369 3007.9424 3015.8170 3024.0370 3024.6594 3027.3808 3066.3055 3068.7437 3080.9011 3084.0207 3090.5585 3099.4996 3106.2646 3106.7595 3111.7750 3116.3687 3119.7534 3125.5009 3135.1285 3138.2996 3142.0012 3147.0298 3151.7726 3152.0118 3155.3236 3168.3836 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7.7912 12.3567 5.7546 13.8796 35.4179 1.3240 22.6111 17.4956 2.0996 1.5519 1.8042 8.2606 52.1214 65.6310 37.2843 1.2002 39.5297 2.8625 18.5206 22.7211 141.3537 16.3722 6.4145 3.5095 5.8812 100.0452 13.3329 14.5565 60.9061 26.2472 2.5809 33.9276 8.3404 15.7718 14.0801 13.0398 12.4235 7.2898 54.5175 12.7203 14.8146 77.8145 9.0539 23.8550 33.2318 144.3621 0.6389 42.9218 7.9559 9.6183 15.5665 12.1776 23.5246 12.0369 13.0379 2.2646 13.6873 11.3598 10.4978 12.8299 13.6782 13.4676 31.8126 11.1982 9.1589 4.1253 26.6259 7.3166 18.0059 6.0140 2.5927 7.9136 7.9186 15.7403 1.7465 5.3198 2.9423 12.6091 6.0846 19.3508 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 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