Gaussian 09 GINC-KIMIK2072 CBGUSER 000081582 EM64L-G09RevD.01 13-Jun-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 262.20139999999986 0 1 AuxInfo=1/0/N:21,19,20,12,13,17,18,6,7,8,9,10,11,15,16,14,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,15.3,16.3,21.1/rA:46O1NNNCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s2;s2;s3s6;s3s7;s8;s9s12;s1s4s5;s3;s15;s16;s16;s17;s18;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s4;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20544.inp" -scrdir="/scratch/" chk=000081582.chk nprocshared=4 mem=3GB #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 000081582 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 16 14 14 14 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 15.9949146 14.0030740 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 15 15 15 16 16 17 17 18 18 19 19 20 20 21 14 5 8 9 10 11 15 14 40 41 6 7 14 10 22 23 11 24 25 12 26 27 13 28 29 30 31 32 33 13 34 35 36 37 16 38 39 17 18 19 42 20 43 21 44 21 45 46 1.2285 1.4553 1.4626 1.4627 1.4687 1.4688 1.463 1.3748 1.0146 1.0146 1.5338 1.5339 1.5078 1.5334 1.096 1.0968 1.5333 1.0921 1.096 1.5216 1.0949 1.093 1.5216 1.0907 1.0947 1.0973 1.0977 1.0964 1.0935 1.5256 1.0964 1.095 1.095 1.0964 1.5013 1.0985 1.0992 1.39 1.39 1.3949 1.0866 1.3949 1.0865 1.3947 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 10 10 11 14 14 40 2 2 2 6 6 7 5 5 5 10 10 22 5 5 5 11 11 24 2 2 2 12 12 26 2 2 2 13 13 28 3 3 3 6 6 30 3 3 3 7 7 32 8 8 8 13 13 34 9 9 9 12 12 36 1 1 4 3 3 3 16 16 38 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 8 9 9 11 15 15 40 41 41 6 7 14 7 14 14 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 4 5 5 16 38 39 38 39 39 17 18 18 19 42 42 20 43 43 21 44 44 21 45 45 20 46 46 112.4416 112.4508 105.0438 111.152 110.4599 110.4496 120.6828 122.906 116.3216 109.8595 109.8531 105.4105 110.4282 110.5898 110.5857 112.0295 112.8975 111.4133 108.8299 105.5697 105.6491 112.0261 114.0656 112.9782 104.9951 105.5556 106.5134 102.9236 113.1254 115.3873 110.1065 106.6594 108.2803 102.9638 117.0291 112.5934 106.8636 108.7617 108.1261 111.1935 109.6563 111.0087 107.9244 109.9048 107.015 111.1925 111.2181 111.5759 111.0856 104.0164 107.4786 105.1482 110.8098 111.7085 109.711 111.6749 107.8035 105.1726 111.648 110.9469 111.5757 109.7443 107.773 124.1103 122.0988 113.7847 111.9788 109.8154 111.3301 108.3668 109.5968 105.5099 119.6622 119.6465 120.6912 119.6594 121.286 119.0469 119.6504 121.011 119.3384 119.9941 120.0051 120.0005 119.9991 120.0035 119.9973 120.0057 120.0 119.9943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 11 11 11 15 15 15 10 10 10 15 15 15 10 10 10 11 11 11 40 40 41 41 2 2 2 7 7 7 14 14 14 2 2 2 6 6 6 14 14 14 2 2 6 6 7 7 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 8 8 8 34 34 34 35 35 35 3 3 38 38 39 39 15 15 18 18 15 15 17 17 16 16 42 42 16 16 43 43 17 17 44 44 18 18 45 45 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 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 7 14 6 7 14 12 26 27 12 26 27 13 28 29 13 28 29 6 30 31 6 30 31 7 32 33 7 32 33 16 38 39 16 38 39 1 5 1 5 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 4 1 4 1 4 3 30 31 3 30 31 3 30 31 3 32 33 3 32 33 3 32 33 13 34 35 13 34 35 13 34 35 12 36 37 12 36 37 12 36 37 9 36 37 9 36 37 9 36 37 17 18 17 18 17 18 19 42 19 42 20 43 20 43 21 44 21 44 21 45 21 45 20 46 20 46 19 46 19 46 179.1582 57.4921 -61.6708 60.8303 -60.8358 -179.9987 -164.8737 76.3421 -49.1223 -42.2683 -161.0526 73.4831 164.7344 47.8866 -78.3117 42.135 -74.7129 159.0888 -59.5885 -178.8642 63.0996 177.4416 58.1659 -59.8703 59.5975 -64.7663 175.2342 -177.4267 58.2095 -61.79 -176.626 -56.188 60.289 59.9959 -179.5661 -63.0891 1.0553 -179.842 -175.3754 3.7273 -171.3878 65.3233 -53.373 -50.0659 -173.3549 67.9488 72.6674 -50.6216 -169.3179 171.3989 52.2978 -69.5387 50.0732 -69.0279 169.1356 -72.6625 168.2364 46.3999 117.7955 -61.3275 -123.5204 57.3566 -0.8789 179.998 55.1457 175.4507 -68.1763 -179.3022 -58.9972 57.3757 -66.2934 54.0116 170.3845 -55.1601 69.2786 -175.3786 69.156 -166.4053 -51.0625 -178.5096 -54.0709 61.2719 25.2267 -93.2429 146.5338 146.0976 27.628 -92.5953 -96.6312 144.8991 24.6759 -24.8803 -146.0488 93.7139 98.9727 -22.1958 -142.4331 -144.5208 94.3107 -25.9266 -0.2129 121.0029 -119.6117 118.9934 -119.7908 -0.4054 -121.5419 -0.3261 119.0592 -90.0185 89.9988 148.7042 -31.2784 34.041 -145.9417 -179.98 -0.9958 0.0025 178.9866 179.9865 -0.1433 0.0041 179.8742 -0.0061 179.7792 -179.0131 0.7722 -0.0069 179.974 -179.8793 0.1017 0.0033 179.9531 -179.7821 0.1677 0.0033 -179.9465 -179.9777 0.0725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 13764 LenP2D= 43746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 9.80D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00152 0.00458 0.00579 0.00665 0.00721 0.00890 0.01042 0.01359 0.01659 0.01868 0.02001 0.02042 0.02156 0.02158 0.02160 0.02163 0.02170 0.02191 0.02216 0.02236 0.02319 0.02608 0.03129 0.03651 0.03745 0.04072 0.04303 0.04460 0.04771 0.04969 0.04985 0.05044 0.05126 0.05208 0.05526 0.05689 0.05882 0.05960 0.06101 0.06237 0.06298 0.06605 0.06800 0.07046 0.07231 0.07273 0.08117 0.08227 0.08421 0.08647 0.08689 0.08868 0.09195 0.09389 0.09529 0.09674 0.10043 0.10204 0.11489 0.12424 0.13450 0.14011 0.14644 0.15733 0.15937 0.15979 0.15994 0.16000 0.16016 0.16163 0.16341 0.16926 0.18766 0.20697 0.21043 0.21297 0.22002 0.22007 0.23281 0.24481 0.25346 0.25734 0.27755 0.27836 0.28132 0.28152 0.28473 0.30181 0.30587 0.31085 0.32598 0.33000 0.33734 0.33797 0.33910 0.33922 0.34002 0.34045 0.34091 0.34138 0.34150 0.34213 0.34248 0.34270 0.34315 0.34360 0.34508 0.34618 0.34646 0.34702 0.34809 0.35152 0.35213 0.35267 0.35278 0.35292 0.35317 0.35407 0.37104 0.38276 0.42307 0.42368 0.42851 0.45130 0.45273 0.46400 0.46629 0.46873 0.47573 0.50334 0.87840 RFO step: Lambda=-1.01790579D-06. 1 2 3 0.00192110 0.00000221 0.00000000 0.00014758 0.00014757 0.00014757 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 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 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 2.39760 2.84521 2.82242 2.82363 2.80446 2.81283 2.80032 2.60455 1.92490 1.93946 2.95070 2.94846 2.96050 2.90915 2.09031 2.08819 2.91827 2.09517 2.08860 2.91193 2.08658 2.10655 2.95093 2.10738 2.08387 2.09177 2.11219 2.10321 2.08906 2.95340 2.08703 2.08577 2.08635 2.08480 2.88541 2.09680 2.11664 2.67646 2.67971 2.67275 2.07413 2.66850 2.07085 2.67147 2.07145 2.67501 2.07203 2.07125 2.02449 2.07264 1.83722 1.93313 1.96067 1.95358 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1.90217 1.88996 1.80600 1.91758 1.95880 1.92796 1.96755 1.88556 1.83813 1.92545 1.94764 1.94061 1.93950 1.87366 2.14805 2.16023 1.97393 1.97498 1.86827 1.95565 1.89894 1.90317 1.85813 2.10401 2.10469 2.07377 2.10755 2.08503 2.09060 2.10470 2.06333 2.11505 2.09576 2.09223 2.09518 2.09897 2.09202 2.09220 2.08559 2.09834 2.09924 3.01564 0.90013 -1.24512 0.79872 -1.31678 2.82115 -3.11162 1.05209 -1.05476 -0.78197 -2.90145 1.27489 2.89430 0.81715 -1.27945 0.59162 -1.48553 2.70106 -1.09201 3.11824 1.05115 2.99220 0.91926 -1.14782 1.01323 -1.10961 3.10443 -3.06705 1.09329 -0.97586 -2.87031 -0.77850 1.25234 1.22499 -2.96639 -0.93555 0.00554 -3.09021 -3.02784 0.15960 -3.05914 1.06637 -0.99817 -0.89132 -3.04900 1.16965 1.21037 -0.94731 -3.01184 2.93709 0.82969 -1.22203 0.81484 -1.29257 2.93890 -1.24535 2.93043 0.87871 2.61354 -0.57427 -1.62716 1.46822 0.44387 -2.74394 1.05098 3.11783 -1.10778 -3.08191 -1.01505 1.04252 -1.02387 1.04298 3.10056 -0.89229 1.25184 -2.97346 1.20536 -2.93370 -0.87581 -3.03907 -0.89494 1.16294 0.64730 -1.41152 2.77342 2.72969 0.67087 -1.42738 -1.43758 2.78680 0.68855 -0.17059 -2.26620 1.93570 1.93030 -0.16531 -2.24659 -2.26289 1.92468 -0.15660 -0.29155 1.79402 -2.40318 1.76003 -2.43759 -0.35160 -2.41179 -0.32622 1.75976 -2.51241 0.67037 1.69660 -1.40380 -0.32337 2.85942 -3.09236 0.05413 0.00876 -3.12793 3.09587 -0.06055 -0.00523 3.12152 -0.00541 -3.13990 3.13127 -0.00322 -0.00165 3.14047 -3.12796 0.01416 -0.00159 -3.13809 3.13288 -0.00361 0.00509 3.14159 -3.13704 -0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000026 0.007754 0.001921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.251928e-06 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 15 15 15 16 16 17 17 18 18 19 19 20 20 21 14 5 8 9 10 11 15 14 40 41 6 7 14 10 22 23 11 24 25 12 26 27 13 28 29 30 31 32 33 13 34 35 36 37 16 38 39 17 18 19 42 20 43 21 44 21 45 46 1.2688 1.5056 1.4936 1.4942 1.4841 1.4885 1.4819 1.3783 1.0186 1.0263 1.5614 1.5603 1.5666 1.5395 1.1061 1.105 1.5443 1.1087 1.1052 1.5409 1.1042 1.1147 1.5616 1.1152 1.1027 1.1069 1.1177 1.113 1.1055 1.5629 1.1044 1.1037 1.104 1.1032 1.5269 1.1096 1.1201 1.4163 1.418 1.4144 1.0976 1.4121 1.0958 1.4137 1.0962 1.4156 1.0965 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 8 10 10 11 14 14 40 2 2 2 6 6 7 5 5 5 10 10 22 5 5 5 11 11 24 2 2 2 12 12 26 2 2 2 13 13 28 3 3 3 6 6 30 3 3 3 7 7 32 8 8 8 13 13 34 9 9 9 12 12 36 1 1 4 3 3 3 16 16 38 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 8 9 9 11 15 15 40 41 41 6 7 14 7 14 14 10 22 23 22 23 23 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 13 34 35 34 35 35 12 36 37 36 37 37 4 5 5 16 38 39 38 39 39 17 18 18 19 42 42 20 43 43 21 44 44 21 45 45 20 46 46 115.995 118.7536 105.265 110.7603 112.3382 111.9317 119.9873 116.3771 123.3301 109.2102 113.5147 106.6921 108.512 107.4743 111.2562 112.4262 109.854 108.3807 110.6008 107.022 108.4152 114.4614 107.5743 110.202 108.5817 107.8107 108.032 102.2558 110.6622 112.2619 113.7141 109.9857 107.9792 104.4954 111.9972 110.6477 109.9795 112.1174 107.6564 109.6481 108.3651 111.8813 108.9203 110.3646 107.5759 111.6529 110.9692 108.0158 108.8529 108.9834 108.2876 103.4738 109.8734 112.232 110.4653 112.7418 108.0218 105.3116 110.3119 111.6086 111.1982 111.1313 107.3346 123.0866 123.7683 113.0892 113.1522 107.0446 112.0461 108.8083 109.0427 106.4674 120.5579 120.5832 118.8182 120.7543 119.4629 119.7822 120.5903 118.2237 121.1803 120.0779 119.8764 120.0444 120.262 119.864 119.874 119.4954 120.2257 120.2782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 11 11 11 15 15 15 10 10 10 15 15 15 10 10 10 11 11 11 40 40 41 41 2 2 2 7 7 7 14 14 14 2 2 2 6 6 6 14 14 14 2 2 6 6 7 7 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 2 2 2 28 28 28 29 29 29 8 8 8 34 34 34 35 35 35 3 3 38 38 39 39 15 15 18 18 15 15 17 17 16 16 42 42 16 16 43 43 17 17 44 44 18 18 45 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 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 14 14 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 7 14 6 7 14 12 26 27 12 26 27 13 28 29 13 28 29 6 30 31 6 30 31 7 32 33 7 32 33 16 38 39 16 38 39 1 5 1 5 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 1 4 1 4 1 4 3 30 31 3 30 31 3 30 31 3 32 33 3 32 33 3 32 33 13 34 35 13 34 35 13 34 35 12 36 37 12 36 37 12 36 37 9 36 37 9 36 37 9 36 37 17 18 17 18 17 18 19 42 19 42 20 43 20 43 21 44 21 44 21 45 21 45 20 46 20 46 19 46 19 172.6729 51.4556 -71.449 45.6831 -75.5342 161.5612 -178.3149 60.2344 -60.4849 -44.8556 -166.3063 72.9743 165.8815 46.8647 -73.2546 33.9712 -85.0456 154.8351 -62.575 178.6544 60.2166 171.4376 52.667 -65.7708 58.0699 -63.5632 177.8814 -175.7159 62.651 -55.9044 -164.5294 -44.6715 71.6902 70.1211 -170.0211 -53.6594 0.3429 -177.0271 -173.5206 9.1094 -175.2518 61.1256 -57.1624 -51.0415 -174.6641 67.0479 69.3712 -54.2514 -172.5394 168.2826 47.5322 -70.0185 46.6747 -74.0757 168.3736 -71.3615 167.8881 50.3374 149.8358 -32.815 -93.1296 84.2197 25.5312 -157.1195 60.2018 178.6289 -63.4839 -176.5926 -58.1656 59.7216 -58.6867 59.7403 177.6275 -51.1336 71.715 -170.3735 69.0579 -168.0935 -50.182 -174.1331 -51.2845 66.627 37.0931 -80.8705 158.9216 156.421 38.4574 -81.7505 -82.3475 159.6888 39.481 -9.8428 -129.9158 110.8526 110.5313 -9.5417 -128.7732 -129.7249 110.2021 -9.0294 -16.666 102.8201 -137.6741 100.8845 -139.6294 -20.1236 -138.1522 -18.6661 100.8397 -143.8276 38.5213 97.3292 -80.3219 -18.4151 163.9339 -177.1941 3.0886 0.4978 -179.2195 177.3952 -3.4663 -0.2962 178.8423 -0.3085 -179.8998 179.4079 -0.1834 -0.0949 179.9352 -179.2077 0.8225 -0.089 -179.7981 179.5016 -0.2075 0.289 179.998 -179.7412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20139999999986 AuxInfo=1/0/N:21,19,20,12,13,17,18,6,7,8,9,10,11,15,16,14,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,15.3,16.3,21.1/rA:46O1NNNCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s2;s2;s3s6;s3s7;s8;s9s12;s1s4s5;s3;s15;s16;s16;s17;s18;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s4;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.301799 0.000000 3.971568 4.223178 0.000000 2.300781 2.802687 4.662027 0.000000 2.398188 1.455274 2.939264 2.415760 0.000000 3.476388 2.446851 2.477254 2.909406 1.533839 0.000000 2.728783 2.446769 2.477199 3.745139 1.533857 2.519466 0.000000 3.336442 1.462609 5.141247 3.384051 2.425309 3.772693 2.869917 0.000000 4.594975 1.462658 4.455783 4.170282 2.425478 2.904019 2.903960 2.321451 0.000000 3.714487 3.810318 1.468739 3.704236 2.543272 1.533369 2.907936 4.962066 4.251297 0.000000 3.055248 3.810167 1.468779 4.366753 2.543164 2.907899 1.533283 4.342073 4.251229 2.423091 0.000000 4.847607 2.334478 6.289027 4.559017 3.663610 4.754136 4.087579 1.521550 2.420284 6.099717 5.615818 0.000000 5.482773 2.335191 5.934742 4.970297 3.663881 4.335457 4.102206 2.419863 1.521582 5.736372 5.568899 1.525598 0.000000 1.228466 2.357460 3.709901 1.374841 1.507843 2.500590 2.500544 2.811466 3.701405 3.127782 3.127558 4.233097 4.662010 0.000000 4.871209 5.657646 1.462961 5.734979 4.314867 3.776433 3.776267 6.522026 5.912649 2.408239 2.408122 7.721318 7.391135 4.828739 0.000000 5.702905 6.475406 2.457309 6.908003 5.224415 4.932404 4.284511 7.152931 6.568975 3.754959 2.890953 8.294730 7.969676 5.833048 1.501347 0.000000 5.616132 6.890019 3.284875 7.215089 5.634844 5.679850 4.511949 7.314465 7.129896 4.589585 3.101196 8.535013 8.430199 6.027143 2.500345 1.390014 0.000000 6.891680 7.170275 3.284512 7.931160 6.059622 5.617026 5.103157 7.916196 6.993278 4.546392 3.920876 8.894251 8.368959 6.889491 2.500163 1.390033 2.415932 0.000000 6.758221 7.915427 4.513552 8.473391 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8.292267 6.659536 7.909026 3.666255 2.458129 2.286316 3.613820 3.894045 2.810203 0.000000 5.345268 2.147253 4.815715 4.179877 2.969912 2.772674 3.922779 3.318702 1.102735 4.242514 5.019967 3.315682 2.225126 4.168905 6.220284 7.024920 8.391108 6.689135 9.314047 7.809720 9.061537 2.759943 2.260859 3.595864 4.628762 4.174193 3.822881 1.790425 0.000000 4.341519 4.663406 2.112544 4.812085 3.524465 2.168013 3.937007 5.997550 4.944308 1.106916 3.396469 6.993342 6.489725 4.071843 2.641369 3.979142 5.159737 4.423214 6.400983 5.820268 6.683289 2.501559 2.456517 4.251215 4.946396 6.319965 6.217382 4.865590 4.567083 0.000000 2.703956 4.253735 2.165209 3.677853 2.863895 2.194724 3.315519 5.365138 5.057640 1.117725 2.734068 6.588701 6.497120 2.779052 2.803235 4.273980 5.230305 5.030336 6.580123 6.418830 7.092229 2.539168 3.081880 4.064848 4.065264 5.390645 5.625208 5.136604 4.954696 1.794932 0.000000 2.403022 4.362767 2.154068 4.358516 2.947918 3.393216 2.175846 4.868721 5.301843 2.746511 1.112972 6.354212 6.554161 2.993078 2.758968 3.554303 4.246883 4.295367 5.403748 5.437431 5.918670 4.242164 4.016095 3.078153 2.420074 4.814450 4.662702 5.074732 5.701892 3.738032 2.561921 0.000000 3.997578 4.710498 2.110808 5.591453 3.541117 3.899465 2.171997 5.128823 5.230224 3.391072 1.105481 6.495972 6.455084 4.241696 2.656579 2.683745 3.503617 2.954346 4.349142 3.914115 4.525794 4.962568 4.044099 2.425931 2.520639 5.385058 4.599531 4.640291 5.721497 4.208606 3.746214 1.798038 0.000000 5.590386 2.777779 7.098427 3.926585 4.185835 5.150984 5.083471 2.179729 3.082810 6.585961 6.563071 1.104410 2.206646 4.488258 8.561989 9.378813 10.552640 9.226982 11.480685 10.269153 11.355455 5.039542 5.277083 5.111019 4.991009 2.455190 3.081396 3.976403 3.659352 7.304163 6.819225 6.854915 7.232351 0.000000 6.200021 3.336936 7.311004 5.094083 4.663977 5.806873 5.035408 2.209008 3.370160 7.154845 6.577996 1.103743 2.234843 5.245878 8.759727 9.309880 10.430498 8.986364 11.179536 9.839110 10.911648 6.008295 5.751106 4.822042 4.755110 2.746261 2.441830 3.831417 4.269159 7.950219 7.511515 6.993721 6.997186 1.786680 0.000000 6.755516 3.234799 6.603774 5.720386 4.518361 5.123434 4.844511 3.062230 2.203257 6.509935 6.271825 2.215704 1.104048 5.673245 8.038516 8.471429 9.738826 7.877000 10.402654 8.677416 9.924708 5.395994 4.624788 4.212032 5.038444 4.100883 3.116084 2.332331 2.901006 7.066895 7.185938 7.004437 6.630465 3.044218 2.411764 0.000000 6.669057 3.112143 6.931798 5.099716 4.539080 4.925512 5.390491 3.311392 2.219114 6.448589 6.787112 2.214241 1.103231 5.444971 8.392205 9.097109 10.418226 8.670413 11.253611 9.651783 10.909985 4.820111 4.576582 5.016518 5.696778 4.154527 3.905173 3.002354 2.388477 6.898165 7.016646 7.390503 7.387933 2.374284 2.861505 1.778162 0.000000 5.288508 6.231434 2.095471 6.504303 4.911934 3.968464 4.601843 7.340216 6.509071 2.561418 3.391331 8.512415 8.055615 5.449656 1.109576 2.157545 3.114790 2.992354 4.353717 4.264990 4.821750 4.622411 4.085455 4.848574 5.487629 7.642564 7.257284 6.111628 6.344740 2.252222 2.963311 3.696997 3.697235 8.999727 9.333356 8.436672 8.640562 0.000000 4.352265 6.191029 2.167148 6.100580 4.718462 4.279972 4.178201 7.050536 6.815504 2.854739 2.707095 8.418200 8.281829 4.895227 1.120079 2.168409 2.642504 3.453629 4.050756 4.618876 4.862197 5.010987 4.711522 4.725009 4.780666 7.136084 6.897400 6.472152 6.885815 3.154440 2.741962 2.532945 2.961293 8.897278 9.162577 8.702692 8.992815 1.786152 0.000000 2.586331 3.649249 5.675871 1.018616 3.413723 4.057335 4.625192 4.054820 5.000757 4.710966 5.282731 4.921554 5.629314 2.083406 6.743704 8.019270 8.927596 8.560983 10.188352 9.864152 10.616790 3.663036 5.022338 5.481216 4.644621 3.410209 4.895427 5.762788 5.141728 5.457656 4.163510 4.884247 6.296354 4.533947 5.781743 6.628886 5.922398 7.096249 6.561778 0.000000 3.209796 2.154577 5.253559 1.026318 2.510230 3.149321 3.960717 2.831376 3.329407 4.314351 4.976964 3.452605 3.915988 2.051791 6.559700 7.731895 8.840441 7.986567 10.015156 9.264898 10.210147 2.726931 3.853407 4.524071 4.171769 2.618538 3.822587 4.223849 3.441443 5.013684 4.204260 4.967863 5.961501 3.119093 4.455594 4.955634 4.154606 6.868223 6.679818 1.799930 0.000000 6.376756 8.175539 4.057770 8.327880 6.763890 6.461768 5.838116 8.851554 8.681634 5.117767 4.308797 10.243222 10.091939 7.040077 2.756633 2.177124 1.097582 3.435019 2.178816 3.917035 3.442818 7.296712 6.692180 6.177489 6.253235 8.969631 8.464213 8.125801 8.853129 5.304634 5.126120 4.220263 3.917899 10.857809 10.847737 10.329836 10.899493 3.276425 2.387967 8.781531 8.912572 0.000000 6.235368 5.819306 2.635417 7.234813 4.915795 4.391485 4.039123 6.653581 5.610264 3.835795 3.326111 7.638076 6.963006 6.093747 2.736347 2.163679 3.424498 1.095849 3.918868 2.190271 3.452196 5.374726 3.883327 3.583045 4.876188 7.278853 6.211156 4.761681 5.708197 3.926011 4.732061 4.283105 2.987111 8.426875 8.222859 6.947941 7.700886 3.046545 3.785153 8.083557 7.319820 4.328326 0.000000 8.472923 9.804583 5.863828 10.400746 8.541410 8.332104 7.350144 10.328225 10.096264 7.158887 5.977556 11.645787 11.403844 9.057342 4.733846 3.450490 2.178660 3.919393 1.096165 3.439366 2.179858 9.281111 8.322640 7.401892 7.669362 10.569070 9.726757 9.331213 10.358922 7.317273 7.383343 6.131673 5.207399 12.414401 12.097677 11.418436 12.282352 5.206939 4.732763 10.946184 10.893726 2.505568 5.014941 0.000000 8.382007 7.953416 4.996270 9.560921 7.176457 6.861277 6.028851 8.525846 7.620311 6.317943 5.323288 9.439567 8.757421 8.355922 4.733644 3.449147 3.915953 2.176759 3.438212 1.096471 2.179963 7.870144 6.294873 5.431082 6.602985 9.186131 7.848966 6.610912 7.845292 6.399476 7.129756 6.188525 4.556484 10.360752 9.815008 8.479445 9.558865 5.076338 5.584600 10.409091 9.645252 5.013487 2.525520 4.346826 0.000000 9.315071 9.720970 6.224456 10.927677 8.716898 8.499111 7.435022 10.198080 9.665547 7.632369 6.382014 11.308371 10.845068 9.609770 5.469210 3.943180 3.444540 3.445866 2.181713 2.183962 1.096057 9.521500 8.174161 7.110529 7.822674 10.669932 9.472448 8.719125 9.951800 7.751640 8.182413 6.926108 5.469251 12.207907 11.655062 10.634915 11.717556 5.893312 5.937537 11.647605 11.210658 4.349159 4.361578 2.514266 2.514335 0.000000 0.6195346 0.1460586 0.1308547 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= 252 252 252 252 253 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 15576 NPrTT= 78331 LenC2= 13560 LenP2D= 42876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.01D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 250 251 251 251 251 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -900.616578357657 -900.664162597374 -0.047584239717 -900.911418615590 -0.247256018216 -899.863770753105 1.047647862486 -900.919570056750 -1.055799303645 -901.035418046508 -0.115847989758 -901.036078204330 -0.000660157822 -901.036350064243 -0.000271859912 -901.036378631897 -0.000028567654 -901.036637562448 -0.000258930551 -901.036640920708 -0.000003358261 -901.036639547396 0.000001373312 -901.036641988189 -0.000002440793 -901.036642095983 -0.000000107794 -901.036642100278 -0.000000004295 -901.036642100352 -0.000000000074 -901.036642100348 0.000000000004 -901.036642100 17 8.980539618011e+02 -5.601392854586e+03 2.050622715418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224562 IEndB= 224562 NGot= 402653184 MDV= 402513123 LenX= 402513123 LenY= 402445082 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. -7.70719162e-01 -1.16419625e-01 -8.49802574e-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 8 7 7 7 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 0.017876646 0.021408816 0.048704809 -0.003256129 -0.005870737 -0.007659701 -0.000060867 -0.006939943 -0.004546368 -0.007979189 0.013099221 -0.001448313 0.012329177 -0.011189553 -0.007592237 0.012982757 -0.000227309 -0.008727463 0.023471756 0.015036660 0.006724077 -0.022624423 -0.005553794 0.010589208 -0.020482310 -0.013028279 -0.019300756 -0.005814834 -0.004339994 -0.003045736 -0.008637715 -0.011843376 0.002372734 -0.017276390 -0.004561347 0.008578619 -0.010881147 -0.013039260 -0.008293315 -0.015264695 0.001697997 -0.030822079 0.008626298 -0.000034325 -0.008746159 -0.013113816 0.015293408 -0.009934498 0.005833402 0.003073110 0.013024359 0.004760585 -0.007857269 -0.008176671 0.002675785 0.001036971 0.012091219 0.005772487 -0.008692211 -0.007209205 0.009391778 -0.008209908 0.005559077 -0.005662816 0.003832365 0.000209302 -0.000664912 -0.006893143 0.001373901 -0.004595204 -0.004572646 -0.007654849 -0.004867664 0.003033638 0.003177141 0.002158892 0.008032129 0.001426582 0.012132553 0.000751704 0.004805059 0.014445652 -0.000089255 0.004350590 0.004048511 0.004025879 -0.004758323 0.004412505 0.000745244 -0.005003112 -0.000817471 0.014125099 0.006578467 -0.001989626 0.010268870 0.006662855 0.010458184 -0.000132943 -0.001710655 -0.004904751 0.001315832 0.001465823 -0.001395710 -0.002577484 0.005678479 0.001239376 -0.006034826 -0.002082512 -0.002767700 -0.000913096 -0.004075278 -0.002571775 -0.000167489 -0.007047475 -0.001150792 0.012131725 0.008459611 0.001263667 0.003112060 0.005989912 0.000124401 -0.007548888 -0.001297504 -0.004181592 0.005069361 0.001440480 -0.003370203 0.001237708 -0.005897950 0.001613638 0.000421565 0.006753997 0.003721861 -0.004489707 -0.003757409 0.004991824 -0.003942577 0.002771266 0.048704809 0.009477017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -901.074861784256 -901.075517782311 -0.000655998055 -901.075517563782 0.000000218528 -901.075749674511 -0.000232110728 -901.075747144110 0.000002530400 -901.075751816176 -0.000004672066 -901.075754934837 -0.000003118661 -901.075755063992 -0.000000129155 -901.075755064473 -0.000000000481 -901.075755064711 -0.000000000238 -901.075755064695 0.000000000016 -901.075755065 11 8.964239463134e+02 -5.515818210360e+03 2.008858424559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 224562 IEndB= 224562 NGot= 402653184 MDV= 402513123 LenX= 402513123 LenY= 402445082 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.724374 -14.006950 -13.997716 -13.979688 -9.991614 -9.944604 -9.922226 -9.919390 -9.915163 -9.911163 -9.903919 -9.900490 -9.899301 -9.898373 -9.898358 -9.897542 -9.897236 -9.895648 -9.895378 -9.890925 -9.887513 -0.935906 -0.854367 -0.833624 -0.813646 -0.766143 -0.735244 -0.691840 -0.675764 -0.668609 -0.663384 -0.657989 -0.614650 -0.578166 -0.563074 -0.538193 -0.535087 -0.523694 -0.516982 -0.506488 -0.489164 -0.467493 -0.459684 -0.450563 -0.436276 -0.427087 -0.408060 -0.403986 -0.400600 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2.813541 2.855801 2.692015 2.817057 2.882814 2.738834 3.036286 3.019493 3.251430 2.910842 2.943081 3.249763 3.969631 4.183011 5.157756 57.407147 57.411004 57.404282 57.407669 57.406410 57.406657 57.410463 57.407057 57.398671 57.401840 57.392081 57.386894 57.382104 57.388987 57.386919 57.391148 57.381244 80.074213 80.071647 80.071089 105.842292 8.964239463134D+02 PT13172.200S 2017-06-13T08:31:28.000+02:00 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 O N N N 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 -0.223250 -0.147945 -0.029824 -0.611330 0.360015 -0.530890 -0.566739 -0.374697 -0.401845 -0.386010 -0.436361 -0.479739 -0.480204 0.132816 -0.527506 0.481711 -0.402112 -0.418942 -0.256892 -0.240966 -0.245714 0.195326 0.241121 0.227124 0.224544 0.235254 0.210341 0.204593 0.217964 0.211623 0.197076 0.240544 0.240261 0.228848 0.216819 0.215794 0.229816 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.72437 -14.00695 -13.99772 -13.97969 -9.99161 -9.94460 -9.92223 -9.91939 -9.91516 -9.91116 -9.90392 -9.90049 -9.89930 -9.89837 -9.89836 -9.89754 -9.89724 -9.89565 -9.89538 -9.89092 -9.88751 -0.93591 -0.85437 -0.83362 -0.81365 -0.76614 -0.73524 -0.69184 -0.67576 -0.66861 -0.66338 -0.65799 -0.61465 -0.57817 -0.56307 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41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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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 1.13250 0.85920 0.97014 0.85857 1.19298 1.16083 1.02942 0.38542 0.35328 0.31982 1.15944 0.83079 0.82171 0.82639 1.04659 1.01146 0.93908 0.25915 0.21852 0.11542 1.15942 0.83083 0.83104 0.76647 0.89297 1.13941 0.97375 0.05905 0.33335 0.10206 1.15914 0.83123 0.82564 0.73757 0.99679 1.03091 1.11228 0.23143 0.26238 0.42693 1.17442 0.81390 0.72931 0.53153 0.82459 0.82734 0.88820 -0.05230 -0.02069 -0.03516 1.17427 0.81406 0.72135 0.66807 0.88996 0.91825 0.85944 0.11825 0.17515 0.14482 1.17426 0.81412 0.72020 0.66672 0.86273 0.89579 0.91058 0.07714 0.19493 0.18674 1.17434 0.81417 0.73089 0.63718 0.88101 0.90656 0.84138 0.11348 0.16871 0.09818 1.17435 0.81419 0.73154 0.63540 0.90775 0.82362 0.89118 0.15772 0.10445 0.14831 1.17431 0.81416 0.72766 0.65666 0.84413 0.88664 0.90410 0.06769 0.15774 0.16046 1.17430 0.81414 0.72683 0.66772 0.88901 0.94181 0.80767 0.08731 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-0.000000120 0.000000718 0.000000510 -0.000005994 0.000010648 -0.000001645 0.000019196 0.000001873 0.000000653 0.000017364 -0.000001400 -0.000000376 -0.000003246 0.000000270 -0.000001658 -0.000005914 0.000000451 0.000003072 -0.000003873 0.000000517 0.000000244 -0.000001148 0.000000879 0.000001198 -0.000004692 262.20139999999986 AuxInfo=1/0/N:21,19,20,12,13,17,18,6,7,8,9,10,11,15,16,14,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,15.3,16.3,21.1/rA:46O1NNNCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s2;s2;s3s6;s3s7;s8;s9s12;s1s4s5;s3;s15;s16;s16;s17;s18;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s4;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000081582 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H25N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 0 1 AuxInfo=1/0/N:21,19,20,12,13,17,18,6,7,8,9,10,11,15,16,14,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,15.3,16.3,21.1/rA:46O1NNNCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s2;s2;s3s6;s3s7;s8;s9s12;s1s4s5;s3;s15;s16;s16;s17;s18;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s4;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21744.inp" -scrdir="/scratch/" chk=000081582-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 000081582 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 16 14 14 14 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 15.9949146 14.0030740 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000692 0.000135 0.080800 0.025518 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.962301e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1709.4600992782 260 604 260 78 78 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20139999999986 AuxInfo=1/0/N:21,19,20,12,13,17,18,6,7,8,9,10,11,15,16,14,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,15.3,16.3,21.1/rA:46O1NNNCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s2;s2;s3s6;s3s7;s8;s9s12;s1s4s5;s3;s15;s16;s16;s17;s18;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s4;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.624328 0.000000 3.772786 4.327110 0.000000 2.327787 2.657719 4.944955 0.000000 2.504733 1.505622 2.995062 2.459163 0.000000 3.318689 2.500416 2.471587 3.175082 1.561441 0.000000 2.917268 2.564343 2.509327 3.776613 1.560257 2.533680 0.000000 4.043696 1.493561 5.308946 3.238047 2.543390 3.879851 3.033023 0.000000 4.992320 1.494202 4.732019 4.008876 2.581462 2.947687 3.306279 2.374551 0.000000 3.335093 3.882079 1.484056 4.023849 2.577221 1.539457 2.925370 5.106067 4.396411 0.000000 3.063717 3.940151 1.488485 4.576193 2.610487 2.928768 1.544283 4.546623 4.616594 2.446224 0.000000 5.452874 2.362685 6.542463 4.168683 3.784966 4.833381 4.412728 1.540927 2.483947 6.237135 5.943089 0.000000 6.008384 2.416440 6.223326 4.740430 3.835013 4.446513 4.477360 2.437064 1.561565 5.917625 5.927264 1.562873 0.000000 1.268756 2.464998 3.761748 1.378267 1.566626 2.522201 2.580903 3.096038 3.853542 3.101557 3.233549 4.389113 4.851475 0.000000 4.667820 5.795406 1.481867 6.137357 4.416067 3.806518 3.834854 6.741259 6.196204 2.463747 2.461546 8.012593 7.694578 4.942096 0.000000 5.797481 6.653492 2.511289 7.359654 5.385559 4.947720 4.442778 7.439158 6.890790 3.817405 3.085299 8.689113 8.315282 6.089309 1.526894 0.000000 6.549192 7.861402 3.746123 8.362270 6.538106 6.215207 5.506958 8.537234 8.204804 4.989464 4.054583 9.860867 9.596548 7.052864 2.556621 1.416320 0.000000 6.485106 6.585935 2.959508 7.780932 5.543156 5.108932 4.519651 7.337616 6.535988 4.306515 3.508432 8.435476 7.884912 6.550674 2.558420 1.418043 2.439884 0.000000 7.775342 8.850839 4.914515 9.583280 7.622638 7.365742 6.448359 9.427023 9.073058 6.248636 5.111526 10.703561 10.393174 8.250446 3.860143 2.460703 1.414359 2.823253 0.000000 7.717048 7.734024 4.340052 9.075564 6.782841 6.454541 5.622399 8.349681 7.590964 5.714011 4.684614 9.400152 8.830560 7.820536 3.858319 2.458244 2.819491 1.412112 2.443937 0.000000 8.299246 8.798938 5.158339 9.907656 7.733672 7.472825 6.502665 9.346801 8.805624 6.556844 5.379324 10.498032 10.051365 8.594719 4.373228 2.847124 2.450115 2.452057 1.413681 1.415554 0.000000 3.623455 2.755438 3.436307 2.870820 2.198828 1.106144 3.500533 4.198951 3.206368 2.189019 3.945894 4.949912 4.567742 2.700943 4.632423 5.888186 7.130749 6.105650 8.332187 7.469097 8.484010 0.000000 4.312056 2.699924 2.667137 4.081950 2.178837 1.105023 2.804275 4.075614 2.554000 2.141723 3.279438 4.824903 4.110731 3.479379 3.999043 4.907100 6.273681 4.768201 7.292993 6.041347 7.198612 1.793568 0.000000 4.004110 2.698419 2.822397 4.554339 2.169861 2.857725 1.108715 3.141707 2.919453 3.409293 2.169158 4.280699 4.059501 3.511832 4.148711 4.498885 5.657696 4.223237 6.433970 5.210443 6.246321 3.862531 2.682457 0.000000 2.887963 2.910033 3.439480 3.906763 2.201583 3.495584 1.105239 2.827783 3.837572 3.885648 2.156501 4.307403 4.712443 2.752085 4.612924 5.102448 5.987861 5.228676 6.854047 6.195588 6.950295 4.348480 3.845892 1.791491 0.000000 3.569854 2.147961 5.638151 2.790893 2.824504 4.275875 3.365814 1.104169 3.349912 5.359567 4.745721 2.227599 3.415674 2.780727 6.997988 7.783677 8.780529 7.861022 9.733017 8.906220 9.794399 4.504408 4.714944 3.779011 2.932071 0.000000 4.338752 2.175973 5.170716 4.079169 2.855645 4.228955 2.731968 1.114739 2.757543 5.284602 4.240409 2.188902 2.865232 3.606390 6.550230 7.035836 8.076293 6.836150 8.842319 7.719353 8.685284 4.787214 4.297096 2.646692 2.338346 1.794909 0.000000 5.275631 2.173594 4.331629 4.748746 2.809719 3.102580 3.007511 2.863831 1.115175 4.329753 4.219627 3.166434 2.207290 4.293081 5.745915 6.226265 7.541627 5.705700 8.292267 6.659536 7.909025 3.666255 2.458129 2.286316 3.613820 3.894044 2.810203 0.000000 5.345269 2.147253 4.815715 4.179877 2.969913 2.772675 3.922780 3.318703 1.102735 4.242514 5.019967 3.315683 2.225126 4.168905 6.220285 7.024920 8.391108 6.689135 9.314048 7.809721 9.061537 2.759943 2.260859 3.595864 4.628762 4.174192 3.822881 1.790426 0.000000 4.341520 4.663405 2.112544 4.812085 3.524465 2.168012 3.937007 5.997550 4.944308 1.106917 3.396469 6.993342 6.489724 4.071843 2.641370 3.979142 5.159737 4.423214 6.400984 5.820268 6.683289 2.501559 2.456516 4.251215 4.946396 6.319964 6.217382 4.865589 4.567083 0.000000 2.703956 4.253735 2.165209 3.677854 2.863895 2.194724 3.315519 5.365139 5.057641 1.117725 2.734068 6.588701 6.497120 2.779052 2.803235 4.273980 5.230305 5.030336 6.580123 6.418829 7.092228 2.539168 3.081880 4.064848 4.065263 5.390645 5.625208 5.136604 4.954696 1.794932 0.000000 2.403023 4.362766 2.154068 4.358516 2.947918 3.393216 2.175846 4.868721 5.301843 2.746511 1.112972 6.354212 6.554161 2.993078 2.758968 3.554302 4.246883 4.295367 5.403747 5.437431 5.918669 4.242164 4.016095 3.078152 2.420074 4.814450 4.662702 5.074732 5.701893 3.738032 2.561921 0.000000 3.997578 4.710498 2.110808 5.591453 3.541116 3.899465 2.171996 5.128823 5.230224 3.391072 1.105481 6.495973 6.455084 4.241695 2.656579 2.683745 3.503617 2.954346 4.349142 3.914115 4.525794 4.962568 4.044100 2.425931 2.520639 5.385058 4.599531 4.640290 5.721497 4.208606 3.746213 1.798038 0.000000 5.590387 2.777780 7.098427 3.926585 4.185836 5.150984 5.083472 2.179730 3.082811 6.585961 6.563071 1.104410 2.206647 4.488258 8.561990 9.378813 10.552640 9.226983 11.480686 10.269153 11.355456 5.039543 5.277084 5.111019 4.991010 2.455190 3.081396 3.976403 3.659352 7.304163 6.819225 6.854916 7.232351 0.000000 6.200021 3.336937 7.311004 5.094082 4.663977 5.806873 5.035408 2.209007 3.370160 7.154844 6.577996 1.103742 2.234843 5.245878 8.759727 9.309880 10.430498 8.986364 11.179536 9.839109 10.911648 6.008295 5.751106 4.822043 4.755110 2.746261 2.441830 3.831417 4.269159 7.950219 7.511515 6.993721 6.997186 1.786680 0.000000 6.755516 3.234799 6.603774 5.720385 4.518361 5.123435 4.844511 3.062229 2.203257 6.509935 6.271824 2.215704 1.104048 5.673245 8.038516 8.471429 9.738826 7.877000 10.402654 8.677416 9.924709 5.395994 4.624788 4.212033 5.038444 4.100882 3.116084 2.332331 2.901006 7.066895 7.185938 7.004437 6.630465 3.044218 2.411764 0.000000 6.669057 3.112144 6.931798 5.099717 4.539081 4.925513 5.390492 3.311392 2.219114 6.448589 6.787111 2.214242 1.103231 5.444972 8.392206 9.097108 10.418226 8.670413 11.253612 9.651783 10.909985 4.820112 4.576582 5.016519 5.696779 4.154527 3.905173 3.002354 2.388477 6.898165 7.016647 7.390503 7.387933 2.374285 2.861505 1.778162 0.000000 5.288508 6.231433 2.095471 6.504303 4.911934 3.968464 4.601842 7.340216 6.509071 2.561418 3.391331 8.512416 8.055615 5.449656 1.109576 2.157544 3.114789 2.992354 4.353717 4.264990 4.821749 4.622411 4.085455 4.848574 5.487629 7.642563 7.257284 6.111628 6.344741 2.252223 2.963311 3.696996 3.697235 8.999728 9.333356 8.436672 8.640562 0.000000 4.352265 6.191028 2.167149 6.100580 4.718462 4.279971 4.178201 7.050536 6.815504 2.854739 2.707096 8.418200 8.281829 4.895227 1.120079 2.168408 2.642504 3.453629 4.050757 4.618876 4.862197 5.010986 4.711522 4.725009 4.780666 7.136084 6.897400 6.472152 6.885815 3.154441 2.741962 2.532946 2.961294 8.897279 9.162577 8.702692 8.992816 1.786151 0.000000 2.586332 3.649249 5.675870 1.018615 3.413723 4.057335 4.625193 4.054820 5.000757 4.710966 5.282731 4.921554 5.629313 2.083407 6.743704 8.019270 8.927596 8.560983 10.188352 9.864152 10.616790 3.663036 5.022337 5.481216 4.644620 3.410209 4.895427 5.762787 5.141727 5.457657 4.163510 4.884247 6.296354 4.533946 5.781742 6.628886 5.922398 7.096249 6.561778 0.000000 3.209796 2.154577 5.253558 1.026318 2.510230 3.149321 3.960717 2.831376 3.329407 4.314351 4.976964 3.452605 3.915987 2.051791 6.559700 7.731895 8.840441 7.986567 10.015156 9.264898 10.210147 2.726931 3.853407 4.524070 4.171769 2.618537 3.822586 4.223849 3.441443 5.013684 4.204261 4.967863 5.961501 3.119093 4.455593 4.955633 4.154607 6.868223 6.679818 1.799930 0.000000 6.376756 8.175539 4.057770 8.327881 6.763890 6.461767 5.838116 8.851554 8.681634 5.117768 4.308797 10.243223 10.091939 7.040078 2.756633 2.177124 1.097582 3.435020 2.178816 3.917035 3.442817 7.296712 6.692180 6.177489 6.253235 8.969631 8.464213 8.125801 8.853130 5.304634 5.126120 4.220263 3.917899 10.857810 10.847737 10.329837 10.899494 3.276425 2.387967 8.781532 8.912572 0.000000 6.235368 5.819305 2.635417 7.234813 4.915794 4.391485 4.039123 6.653581 5.610263 3.835794 3.326110 7.638076 6.963006 6.093746 2.736346 2.163679 3.424498 1.095848 3.918868 2.190271 3.452196 5.374725 3.883327 3.583044 4.876187 7.278852 6.211155 4.761681 5.708197 3.926011 4.732060 4.283105 2.987111 8.426875 8.222859 6.947941 7.700886 3.046545 3.785153 8.083556 7.319820 4.328326 0.000000 8.472923 9.804583 5.863829 10.400746 8.541409 8.332104 7.350143 10.328225 10.096264 7.158887 5.977557 11.645788 11.403844 9.057342 4.733846 3.450490 2.178660 3.919394 1.096165 3.439367 2.179858 9.281111 8.322640 7.401892 7.669362 10.569069 9.726757 9.331213 10.358922 7.317274 7.383343 6.131673 5.207399 12.414402 12.097677 11.418436 12.282352 5.206939 4.732763 10.946185 10.893727 2.505568 5.014941 0.000000 8.382007 7.953415 4.996270 9.560920 7.176456 6.861276 6.028850 8.525846 7.620310 6.317942 5.323287 9.439566 8.757421 8.355921 4.733644 3.449146 3.915952 2.176758 3.438212 1.096470 2.179963 7.870143 6.294873 5.431081 6.602985 9.186130 7.848965 6.610912 7.845292 6.399476 7.129755 6.188524 4.556484 10.360752 9.815007 8.479445 9.558865 5.076338 5.584599 10.409090 9.645252 5.013486 2.525520 4.346826 0.000000 9.315072 9.720970 6.224457 10.927678 8.716898 8.499112 7.435022 10.198080 9.665548 7.632369 6.382014 11.308372 10.845068 9.609770 5.469210 3.943181 3.444540 3.445867 2.181713 2.183963 1.096058 9.521500 8.174162 7.110530 7.822674 10.669932 9.472449 8.719125 9.951800 7.751641 8.182413 6.926108 5.469251 12.207907 11.655062 10.634915 11.717557 5.893313 5.937538 11.647605 11.210659 4.349159 4.361579 2.514267 2.514335 0.000000 C17H25N3O 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 0 262.20139999999986 AuxInfo=1/0/N:21,19,20,12,13,17,18,6,7,8,9,10,11,15,16,14,5,4,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,15.3,16.3,21.1/rA:46O1NNNCCCCCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s2;s2;s3s6;s3s7;s8;s9s12;s1s4s5;s3;s15;s16;s16;s17;s18;s19s20;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s4;s4;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6195347 0.1460587 0.1308547 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= 15576 NPrTT= 78331 LenC2= 13560 LenP2D= 42876. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.01D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 250 250 250 250 250 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -900.685189253550 -900.690639111251 -0.005449857701 -900.935290109201 -0.244650997950 -900.655095431265 0.280194677935 -901.037616550739 -0.382521119473 -901.074265128791 -0.036648578052 -901.075666330946 -0.001401202154 -901.075781018735 -0.000114687790 -901.075797582581 -0.000016563845 -901.075766385088 0.000031197493 -901.075770444938 -0.000004059850 -901.075768740104 0.000001704834 -901.075771544255 -0.000002804151 -901.075771677398 -0.000000133143 -901.075771683303 -0.000000005904 -901.075771683631 -0.000000000329 -901.075771683704 -0.000000000072 -901.075771683718 -0.000000000015 -901.075771684 18 8.964237785011e+02 -5.515818315271e+03 2.008858665808e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 224998 IEndB= 224998 NGot= 402653184 MDV= 402512687 LenX= 402512687 LenY= 402444646 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652460 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= 770000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 2.86D+02 7.82D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 7.67D+01 2.16D+00. 138 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 2.43D-01 4.49D-02. 138 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 6.20D-05 5.07D-04. 71 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 9.28D-09 9.97D-06. 4 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 8.13D-13 6.87D-08. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 8.35D-16 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 9.24D-14 Solved reduced A of dimension 629 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.434 0.999 196.922 -20.551 3.272 150.899 370.367 1.913 363.760 -62.568 19.212 271.376 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6812.100S 2017-06-13T09:00:03.000+02:00 -18.72438 -14.00695 -13.99770 -13.97968 -9.99162 -9.94463 -9.92222 -9.91938 -9.91517 -9.91117 -9.90392 -9.90047 -9.89929 -9.89838 -9.89836 -9.89754 -9.89724 -9.89565 -9.89541 -9.89092 -9.88751 -0.93591 -0.85436 -0.83363 -0.81364 -0.76615 -0.73524 -0.69184 -0.67576 -0.66861 -0.66338 -0.65798 -0.61465 -0.57817 -0.56308 -0.53819 -0.53509 -0.52369 -0.51698 -0.50649 -0.48917 -0.46750 -0.45968 -0.45057 -0.43626 -0.42709 -0.40806 -0.40399 -0.40060 -0.39038 -0.38168 -0.37914 -0.37593 -0.36241 -0.35616 -0.35392 -0.35187 -0.34302 -0.33922 -0.33306 -0.32877 -0.31747 -0.31213 -0.30654 -0.30361 -0.29891 -0.29493 -0.29386 -0.28810 -0.28305 -0.27881 -0.27014 -0.22057 -0.21672 -0.20997 -0.19736 -0.17198 -0.15606 -0.02973 -0.02833 -0.01917 0.06180 0.07523 0.08007 0.08733 0.09215 0.09733 0.09974 0.10859 0.11003 0.11329 0.11782 0.12301 0.12771 0.12828 0.13573 0.13920 0.14043 0.14724 0.14977 0.15589 0.15741 0.16188 0.16373 0.16917 0.17434 0.17722 0.18286 0.18528 0.18994 0.19405 0.19659 0.20695 0.20916 0.21615 0.22254 0.22896 0.23279 0.23577 0.24726 0.25117 0.25482 0.26103 0.26897 0.27150 0.28037 0.28183 0.28620 0.28885 0.29479 0.29900 0.31126 0.31372 0.32335 0.32879 0.33498 0.33937 0.34560 0.35105 0.35589 0.36471 0.36973 0.37620 0.37801 0.38396 0.38768 0.39109 0.39714 0.40430 0.40812 0.41175 0.41836 0.42386 0.42977 0.43286 0.43883 0.45021 0.45243 0.45443 0.46682 0.46981 0.48820 0.49668 0.50202 0.51104 0.51981 0.52612 0.53525 0.54353 0.54822 0.56582 0.57439 0.59477 0.60039 0.61433 0.61883 0.62511 0.63626 0.64297 0.67325 0.70842 0.72557 0.74330 0.76549 0.79025 0.80171 0.82418 0.82889 0.84970 0.86873 0.88196 0.89339 0.90348 0.91134 0.91766 0.92382 0.92829 0.93490 0.94713 0.96169 0.97152 0.98448 0.99338 1.00056 1.01424 1.02099 1.03093 1.04968 1.05713 1.07301 1.07824 1.07964 1.10251 1.11906 1.13136 1.13994 1.14658 1.17311 1.18549 1.19082 1.19861 1.20962 1.22380 1.23482 1.24787 1.25548 1.27000 1.28220 1.30621 1.34349 1.36743 1.39831 1.43541 1.49864 1.51863 1.54698 1.57811 1.65080 1.77322 22.34111 22.44846 22.52325 22.54040 22.56073 22.56850 22.59386 22.61227 22.62089 22.63761 22.66097 22.67798 22.67889 22.68879 22.69934 22.72290 22.78711 31.47938 31.55797 31.59090 41.59282 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 O N N N 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 -0.262118 -0.228112 -0.088379 -0.614247 0.317794 -0.483675 -0.502912 -0.365744 -0.388563 -0.393428 -0.404581 -0.463683 -0.455024 0.140781 -0.480371 0.453244 -0.448847 -0.381298 -0.222110 -0.231366 -0.247572 0.209211 0.232715 0.203187 0.213963 0.243412 0.207270 0.198752 0.225661 0.201414 0.215441 0.254962 0.218032 0.222567 0.212727 0.219582 0.223836 0.217227 0.198236 0.317752 0.349916 0.232658 0.262631 0.222753 0.221371 0.224935 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N N N C C C C C C C C C C C C C C C C C -0.262118 -0.228112 -0.088379 0.053421 0.317794 -0.041749 -0.085763 0.084938 0.035850 0.023426 0.068414 -0.028389 -0.011606 0.140781 -0.064908 0.453244 -0.216189 -0.118667 0.000644 -0.009995 -0.022637 0.00000 -1.21542798e+00 7.52110507e-01 5.61023509e-01 2.47433580e+02 9.98801939e-01 1.96921598e+02 -2.05509125e+01 3.27171772e+00 1.50899176e+02 -6.4743 -5.5105 -0.0007 -0.0005 -0.0003 8.2179 22.8260 28.4562 38.3507 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.6435 28.2771 38.2990 49.5280 70.8371 91.9589 112.1518 132.1496 143.8827 180.5319 189.6449 217.7142 241.8122 244.3450 274.4878 300.9512 313.4980 349.6980 370.5036 374.7233 382.6308 405.7121 427.6364 463.7441 486.5816 516.7230 564.8666 573.7334 600.3385 615.1619 618.1078 655.9924 704.5700 711.5280 734.4491 738.7162 744.0815 776.9765 796.8293 807.7205 814.6667 853.9778 858.8820 872.7464 903.4199 905.9688 915.5699 941.2906 967.9737 971.4854 981.6154 988.5149 990.0895 994.6668 1008.6568 1025.7351 1028.3582 1044.0462 1057.4109 1064.6090 1075.6506 1090.2698 1108.0735 1114.6418 1125.0044 1130.1944 1154.8299 1165.7880 1168.5633 1179.2405 1189.0869 1193.6451 1204.3244 1210.7357 1212.5476 1235.5017 1247.4845 1261.7083 1280.8727 1290.8881 1294.2889 1298.4680 1312.4074 1314.4458 1328.0938 1329.5456 1339.5744 1348.5018 1358.8602 1366.4810 1381.6012 1397.5414 1439.5906 1443.7022 1457.7904 1458.6368 1466.5224 1474.8262 1479.7662 1482.0814 1484.1665 1484.9893 1500.4749 1518.8255 1594.1367 1614.4502 1628.2272 2849.2596 2884.6436 2898.0073 2910.5480 2933.1331 2980.5641 2981.4311 2995.1160 3010.1404 3018.6694 3021.6667 3033.1345 3045.4571 3050.1874 3054.7543 3064.1138 3069.2476 3090.3136 3111.7464 3120.1255 3133.8942 3145.1911 3159.5457 3429.1884 3640.0757 4.0841 3.8867 3.7387 2.9756 3.7815 4.2942 3.2612 2.5985 3.5259 3.1314 3.7162 3.9150 3.6506 2.7792 2.2667 2.4690 2.1878 4.2671 3.1954 2.0161 3.4543 2.8501 3.6246 2.9881 3.2175 2.7236 2.1726 1.5474 3.9706 2.9893 4.4341 3.0552 2.1899 4.5743 2.0191 1.6088 1.3843 2.8179 1.4326 3.3751 1.6279 2.1084 1.2503 2.1456 2.6977 2.1691 1.6846 2.0603 1.5228 1.8565 1.3849 2.4739 4.3233 1.4369 1.8207 2.0656 1.6663 2.8975 2.1026 2.2860 1.6110 1.7549 2.8292 2.4371 3.3100 4.2561 2.5612 2.4046 1.0641 1.1137 1.2230 1.2251 1.2318 2.4198 1.5036 1.5095 1.1936 1.4918 1.5297 1.2830 1.3985 1.3543 1.5843 1.4042 1.5545 1.3740 1.3577 1.3998 1.5700 1.4257 3.3698 1.7442 2.0816 1.0891 1.1014 1.1246 1.0850 1.1050 1.0851 1.9458 1.1231 1.1233 1.1110 1.2792 6.1787 6.1478 6.8626 1.0701 1.0699 1.0706 1.0693 1.0668 1.0725 1.0759 1.0616 1.0594 1.0868 1.0642 1.0934 1.0898 1.0926 1.0992 1.1026 1.1023 1.1054 1.0864 1.0864 1.0916 1.0953 1.1014 1.0487 1.0992 0.0012 0.0018 0.0032 0.0043 0.0112 0.0214 0.0242 0.0267 0.0430 0.0601 0.0787 0.1093 0.1258 0.0978 0.1006 0.1318 0.1267 0.3074 0.2584 0.1668 0.2980 0.2764 0.3905 0.3786 0.4488 0.4285 0.4084 0.3001 0.8431 0.6665 0.9981 0.7746 0.6405 1.3645 0.6417 0.5173 0.4516 1.0023 0.5359 1.2973 0.6366 0.9059 0.5434 0.9629 1.2972 1.0490 0.8320 1.0755 0.8406 1.0323 0.7862 1.4243 2.4970 0.8376 1.0914 1.2805 1.0382 1.8608 1.3851 1.5265 1.0982 1.2291 2.0467 1.7840 2.4682 3.2031 2.0125 1.9254 0.8561 0.9125 1.0188 1.0284 1.0527 2.0899 1.3025 1.3576 1.0944 1.3992 1.4786 1.2596 1.3803 1.3453 1.6078 1.4295 1.6154 1.4310 1.4354 1.4998 1.7081 1.5685 3.7898 2.0072 2.5417 1.3374 1.3790 1.4097 1.3749 1.4161 1.4000 2.5182 1.4576 1.4595 1.4738 1.7387 9.2512 9.4411 10.7193 5.1186 5.2455 5.2977 5.3368 5.4073 5.6135 5.6347 5.6109 5.6558 5.8351 5.7246 5.9270 5.9554 5.9893 6.0433 6.0990 6.1181 6.2197 6.1981 6.2312 6.3165 6.3839 6.4778 7.2658 8.5811 0.2755 0.4669 0.4898 1.3279 2.4477 3.3340 0.5207 1.7820 0.6458 1.8024 1.6917 0.2477 3.3185 5.5161 2.2819 1.5668 5.8685 1.1086 10.9157 16.5725 4.5082 0.3331 1.4144 13.7341 2.7521 10.3753 50.8464 117.9877 2.4605 0.9742 0.6010 7.9569 27.9522 39.7056 29.4082 49.2731 23.3704 16.2020 1.5000 4.8089 4.1926 2.9469 0.2933 4.9767 5.8185 3.2790 7.8888 0.3791 4.1463 4.8309 1.3295 24.1397 6.6377 1.0499 8.8506 13.3394 0.7408 18.7501 13.5742 10.0765 14.2039 5.3971 44.2670 52.3990 8.0806 2.8210 17.1890 7.4949 1.0072 2.8026 10.7824 0.2399 6.5875 3.4327 5.5083 8.4943 1.1748 29.4909 8.3708 9.4580 15.4851 2.7859 37.4267 7.5708 2.1952 3.5447 26.6654 2.6772 33.8772 1.3462 5.5074 1.5107 12.4700 4.7809 5.6025 7.5560 5.4251 7.0822 7.0197 9.2078 24.1851 9.7802 12.4061 150.7436 0.8127 9.2015 251.8415 68.5305 83.7799 54.9031 70.5782 31.4039 35.5104 11.4895 21.5851 28.9389 54.6582 61.4006 29.5827 45.0789 11.1134 21.6775 31.5369 13.9989 68.5575 7.8742 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