Gaussian 09 GINC-KIMIK2077 CBGUSER 000050717 EM64L-G09RevD.01 16-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 276.2047999999998 0 1 AuxInfo=1/0/N:13,11,12,18,19,20,21,14,15,10,6,7,8,17,22,9,16,5,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,14.3,15.3,17.3,21.1/rA:50OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s8s9;s5;s5;s8;s3;s1s14;s1s2;s16;s17;s17;s18;s19;s4s20s21;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s14;s14;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3967.inp" -scrdir="/scratch/" chk=000050717.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 000050717 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 16 16 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 15 16 16 9 14 40 22 49 50 6 7 11 12 8 23 24 9 25 26 10 13 27 10 28 29 30 31 32 33 34 35 36 37 38 39 15 41 42 43 44 17 18 19 20 45 21 46 22 47 22 48 1.4217 1.3616 1.2212 1.4643 1.4538 1.0196 1.4105 1.0113 1.0113 1.5466 1.5469 1.5411 1.5411 1.5373 1.098 1.0989 1.5349 1.0993 1.0953 1.5346 1.5291 1.0969 1.5328 1.0974 1.0988 1.0979 1.0961 1.0961 1.0934 1.0959 1.0957 1.0958 1.0951 1.0951 1.0954 1.5203 1.0943 1.0969 1.0972 1.0961 1.4848 1.3798 1.38 1.395 1.086 1.3948 1.0858 1.3949 1.087 1.3948 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 9 9 14 22 22 49 6 6 6 7 7 11 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 10 10 13 3 3 3 7 7 10 8 8 8 9 9 29 5 5 5 31 31 32 5 5 5 34 34 35 8 8 8 37 37 38 3 3 3 15 15 41 1 1 1 14 14 43 1 1 2 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 4 4 20 1 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 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 16 14 40 40 49 50 50 7 11 12 11 12 12 8 23 24 23 24 24 9 25 26 25 26 26 10 13 27 13 27 27 7 10 28 10 28 28 9 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 15 41 42 41 42 42 14 43 44 43 44 44 2 17 17 18 19 19 20 45 45 21 46 46 22 47 47 22 48 48 20 21 21 116.0558 110.6728 109.6197 109.9657 120.0387 120.0294 119.931 109.9073 110.7176 108.8319 110.6939 108.886 107.7394 113.6065 109.7933 109.0024 109.4331 108.5967 106.1302 113.2167 109.2146 106.2998 109.2152 111.7565 106.9072 110.8741 110.4458 109.0405 110.4816 108.5774 107.3229 110.3451 109.5342 108.2643 111.1472 109.498 107.9749 111.6057 109.4898 109.3916 109.8102 109.799 106.6156 110.8861 110.9948 112.6855 107.4729 107.2486 107.3083 111.1554 111.2933 111.2057 107.6187 107.7726 107.6165 110.7436 110.7426 111.3877 107.8097 108.0235 107.9979 110.6767 112.6539 111.0544 105.2423 109.765 107.2287 108.747 111.4632 107.2926 112.0986 110.3643 106.7594 125.9744 110.7617 123.2639 118.9053 118.9107 122.184 118.9065 121.7676 119.3256 118.9053 122.533 118.5565 119.9998 119.3069 120.6932 120.0085 119.3176 120.6737 120.011 119.993 119.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 14 14 14 40 40 40 9 9 9 40 40 40 49 49 50 50 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 13 13 13 27 27 27 6 6 6 10 10 10 27 27 27 3 3 3 7 7 7 28 28 28 3 3 3 41 41 41 42 42 42 1 1 2 2 16 16 19 19 16 16 18 18 17 17 45 45 17 17 46 46 18 18 47 47 19 19 48 48 1 1 1 1 1 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 15 15 15 16 16 9 9 9 9 9 9 14 14 14 14 14 14 22 22 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 14 43 44 2 17 7 10 28 7 10 28 15 41 42 15 41 42 20 21 20 21 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 10 13 27 10 13 27 10 13 27 3 10 28 3 10 28 3 10 28 9 29 30 9 29 30 9 29 30 37 38 39 37 38 39 37 38 39 8 29 30 8 29 30 8 29 30 1 43 44 1 43 44 1 43 44 18 19 18 19 20 45 20 45 21 46 21 46 22 47 22 47 22 48 22 48 4 21 4 21 4 20 4 20 -89.9991 34.079 150.6247 -0.0137 -179.9419 -56.8867 -179.5586 62.931 -178.3504 58.9777 -58.5327 -178.2283 64.255 -56.0481 -56.9689 -174.4856 65.2113 -179.8597 0.2014 -0.2032 179.8579 -52.0331 -174.9327 69.2044 70.5678 -52.3317 -168.1947 -171.1921 65.9084 -49.9546 52.1255 -69.7949 175.1942 -70.4894 167.5902 52.5793 171.2513 49.3309 -65.68 59.2191 178.6031 -61.0121 -178.639 -59.255 61.1298 -59.6839 59.7001 -179.9151 -59.9323 60.012 179.9873 -179.7275 -59.7832 60.1922 60.1689 -179.8868 -59.9114 54.2234 177.0317 -65.269 177.3206 -59.871 57.8282 -67.2408 55.5675 173.2668 -176.4802 -54.7581 64.4495 -54.5601 67.162 -173.6304 63.5195 -174.7584 -55.5508 -55.1633 66.629 -176.8742 -177.9509 -56.1587 60.3382 64.6064 -173.6014 -57.1045 58.7264 178.275 -61.5158 -178.2364 -58.6878 61.5213 -60.0239 59.5248 179.7339 177.8137 56.2067 -60.7112 55.62 -65.987 177.0951 -64.4948 173.8982 56.9803 179.2555 55.5554 -63.305 -58.7709 177.529 58.6686 56.3238 -67.3763 173.7633 -150.0651 29.8845 30.0043 -150.046 179.9498 0.1792 0.0018 -179.7688 -179.9454 0.8973 0.0025 -179.1548 -0.01 -179.9304 179.7662 -0.1542 0.0013 -179.8417 179.1925 -0.6505 -179.925 0.0139 -0.0057 179.9332 179.9294 -0.0095 -0.2297 179.8313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 14048 LenP2D= 43121. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 5.54D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00231 0.00241 0.00381 0.00432 0.00483 0.00535 0.00598 0.00670 0.00756 0.01391 0.01549 0.01553 0.01874 0.01896 0.01978 0.02034 0.02147 0.02157 0.02158 0.02192 0.02204 0.02244 0.02262 0.02323 0.02555 0.03547 0.03694 0.04063 0.04538 0.04615 0.04694 0.04765 0.04788 0.04826 0.04854 0.05279 0.05399 0.05422 0.05431 0.05472 0.05511 0.05550 0.05576 0.05640 0.05722 0.05736 0.05872 0.06552 0.06628 0.07503 0.08258 0.08449 0.08570 0.08866 0.09161 0.09744 0.11642 0.11951 0.12485 0.13340 0.13838 0.13936 0.14496 0.15600 0.15974 0.15988 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16004 0.16017 0.16028 0.16070 0.16771 0.17556 0.18831 0.21794 0.22006 0.22531 0.22934 0.23783 0.24739 0.25000 0.25011 0.25376 0.26191 0.26687 0.27341 0.27624 0.28439 0.28478 0.28655 0.29026 0.29523 0.29859 0.30731 0.31615 0.33567 0.33762 0.33811 0.33863 0.33886 0.33920 0.34008 0.34044 0.34070 0.34093 0.34122 0.34132 0.34150 0.34153 0.34179 0.34200 0.34228 0.34239 0.34261 0.34390 0.34697 0.34953 0.35154 0.35229 0.35301 0.35586 0.37145 0.39325 0.41780 0.42473 0.43533 0.43901 0.44509 0.45730 0.45751 0.46376 0.46495 0.48788 0.50012 0.51611 0.92482 RFO step: Lambda=-3.14948295D-08. 1 2 0.00100046 0.00000090 0.00000028 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 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 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0.00013 0.00010 -0.00004 -0.00007 -0.00003 -0.00006 -0.00008 -0.00004 -0.00007 -0.00011 -0.00007 -0.00009 -0.00004 -0.00006 -0.00006 -0.00007 -0.00008 -0.00009 -0.00003 -0.00005 -0.00005 0.00002 -0.00002 0.00005 0.00003 -0.00001 0.00006 0.00008 0.00004 0.00011 -0.00078 -0.00080 -0.00076 -0.00076 -0.00078 -0.00074 -0.00067 -0.00069 -0.00065 -0.00052 -0.00070 -0.00062 -0.00080 -0.00014 -0.00006 0.00003 0.00011 0.00023 0.00036 0.00005 0.00018 -0.00008 -0.00012 -0.00016 -0.00020 -0.00008 -0.00014 -0.00022 -0.00028 0.00007 0.00004 0.00011 0.00009 0.00001 0.00004 0.00007 0.00010 2.80818 2.66237 2.38180 2.81479 2.79458 1.94862 2.62774 1.92010 1.92018 2.94445 2.94494 2.93685 2.93092 2.92760 2.09670 2.10054 2.92490 2.09557 2.09457 2.92603 2.91863 2.09895 2.91988 2.11592 2.09834 2.09881 2.09164 2.09142 2.08665 2.09199 2.09138 2.09198 2.09061 2.09080 2.09253 2.90606 2.08657 2.10823 2.08983 2.07963 2.79412 2.68727 2.68704 2.64835 2.06969 2.65069 2.06656 2.70023 2.07253 2.70001 2.07272 2.02522 2.02582 1.92390 1.92745 2.11040 2.10969 2.06308 1.90132 1.93294 1.90310 1.93881 1.89713 1.88990 1.99182 1.91006 1.89372 1.91430 1.88749 1.86178 1.98713 1.90972 1.90136 1.86887 1.92728 1.86543 1.91932 1.93982 1.89430 1.94019 1.88679 1.88169 1.93375 1.89906 1.92979 1.91628 1.89887 1.88549 1.96522 1.90916 1.91394 1.88849 1.91530 1.86908 1.92757 1.92980 1.96488 1.88202 1.87900 1.87760 1.93770 1.93830 1.93895 1.88348 1.88115 1.88183 1.94100 1.94451 1.93276 1.88253 1.88015 1.88025 1.89692 1.90262 1.98190 1.90089 1.90505 1.87512 1.93109 1.89969 1.83577 1.93175 1.93627 1.92682 2.13507 1.95578 2.19230 2.06907 2.14110 2.07302 2.11124 2.06503 2.10692 2.10738 2.07535 2.10045 2.09936 2.09672 2.08711 2.10229 2.09479 2.08611 2.10485 2.10525 2.07308 -1.52831 0.59796 2.66284 -0.01083 3.13976 -1.32188 2.85296 0.78487 2.75378 0.64544 -1.42266 2.97257 0.90291 -1.18683 -1.10487 3.10865 1.01892 -3.13922 0.00251 -0.00219 3.13954 -0.92175 -3.07414 1.18385 1.21559 -0.93680 -2.96199 -2.98972 1.14108 -0.88411 0.93180 -1.15840 3.09114 -1.20200 2.99099 0.95733 3.00350 0.91330 -1.12035 1.07807 -3.12346 -1.02281 -3.08977 -1.00811 1.09254 -1.00776 1.07390 -3.10863 -1.05034 1.04531 3.13971 -3.12092 -1.02527 1.06912 1.05417 -3.13337 -1.03898 0.94822 3.10424 -1.11250 3.09831 -1.02885 1.03759 -1.16085 0.99517 3.06162 -3.06737 -0.96926 1.09083 -0.95422 1.14389 -3.07921 1.07058 -3.11449 -1.05440 -0.96460 1.13578 -3.10249 -3.12040 -1.02003 1.02489 1.10076 -3.08205 -1.03713 1.01562 3.11646 -1.07433 -3.12352 -1.02267 1.06972 -1.05842 1.04243 3.13482 3.09411 0.98188 -1.05196 0.97506 -1.13717 3.11218 -1.09331 3.07764 1.04381 3.12660 1.01928 -1.12594 -1.08583 3.09004 0.94481 0.95655 -1.15077 2.98719 3.13642 -0.00377 0.00417 -3.13601 -3.13919 0.00132 0.00105 3.14156 3.13898 -0.00015 -0.00120 -3.14033 -0.00010 3.14106 -3.14059 0.00057 0.00041 -3.14052 3.13951 -0.00142 3.14103 -0.00070 -0.00013 3.14132 -3.14118 0.00055 -0.00025 3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000007 0.004274 0.001001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.833385e-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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 15 16 16 9 14 40 22 49 50 6 7 11 12 8 23 24 9 25 26 10 13 27 10 28 29 30 31 32 33 34 35 36 37 38 39 15 41 42 43 44 17 18 19 20 45 21 46 22 47 22 48 1.486 1.4089 1.2604 1.4895 1.4787 1.0311 1.3905 1.0161 1.0161 1.5582 1.5584 1.5541 1.5509 1.5492 1.1095 1.1116 1.5478 1.1089 1.1084 1.5484 1.5445 1.1107 1.5451 1.1197 1.1104 1.1106 1.1068 1.1067 1.1042 1.107 1.1067 1.107 1.1063 1.1064 1.1073 1.5378 1.1042 1.1156 1.1059 1.1005 1.4785 1.4221 1.4219 1.4014 1.0952 1.4027 1.0936 1.4289 1.0967 1.4288 1.0968 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 9 9 14 22 22 49 6 6 6 7 7 11 5 5 5 8 8 23 5 5 5 9 9 25 6 6 6 10 10 13 3 3 3 7 7 10 8 8 8 9 9 29 5 5 5 31 31 32 5 5 5 34 34 35 8 8 8 37 37 38 3 3 3 15 15 41 1 1 1 14 14 43 1 1 2 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 4 4 20 1 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 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 16 14 40 40 49 50 50 7 11 12 11 12 12 8 23 24 23 24 24 9 25 26 25 26 26 10 13 27 13 27 27 7 10 28 10 28 28 9 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 15 41 42 41 42 42 14 43 44 43 44 44 2 17 17 18 19 19 20 45 45 21 46 46 22 47 47 22 48 48 20 21 21 116.0401 116.0658 110.2353 110.4462 120.9179 120.8781 118.2035 108.9367 110.7537 109.0365 111.0905 108.6961 108.2792 114.1285 109.4409 108.4987 109.6792 108.144 106.6707 113.8596 109.4163 108.945 107.0766 110.4209 106.8786 109.9721 111.1434 108.5358 111.1599 108.105 107.8138 110.7944 108.8099 110.5621 109.7957 108.7959 108.0373 112.5993 109.3854 109.6581 108.2015 109.7408 107.0935 110.4408 110.5694 112.5807 107.8321 107.6581 107.5787 111.0228 111.0569 111.0932 107.9144 107.7825 107.8209 111.2113 111.4117 110.7361 107.862 107.7252 107.7322 108.6909 109.0089 113.5571 108.9117 109.1502 107.4336 110.6421 108.8454 105.1821 110.6785 110.9395 110.4022 122.3299 112.0541 125.6138 118.5502 122.6776 118.7721 120.9671 118.3155 120.7174 120.7457 118.904 120.3501 120.2847 120.1341 119.5812 120.4536 120.0228 119.5236 120.6016 120.6216 118.7768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 14 14 14 40 40 40 9 9 9 40 40 40 49 49 50 50 7 7 7 11 11 11 12 12 12 6 6 6 11 11 11 12 12 12 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 11 11 11 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 13 13 13 27 27 27 6 6 6 10 10 10 27 27 27 3 3 3 7 7 7 28 28 28 3 3 3 41 41 41 42 42 42 1 1 2 2 16 16 19 19 16 16 18 18 17 17 45 45 17 17 46 46 18 18 47 47 19 19 48 1 1 1 1 1 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 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 15 15 15 16 16 9 9 9 9 9 9 14 14 14 14 14 14 22 22 22 22 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 14 43 44 2 17 7 10 28 7 10 28 15 41 42 15 41 42 20 21 20 21 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 10 13 27 10 13 27 10 13 27 3 10 28 3 10 28 3 10 28 9 29 30 9 29 30 9 29 30 37 38 39 37 38 39 37 38 39 8 29 30 8 29 30 8 29 30 1 43 44 1 43 44 1 43 44 18 19 18 19 20 45 20 45 21 46 21 46 22 47 22 47 22 48 22 48 4 21 4 21 4 20 4 -87.604 34.2193 152.5326 -0.6089 179.9117 -75.7569 163.4422 44.9437 157.7463 36.9454 -81.5531 170.3911 51.8077 -67.9208 -63.218 178.1986 58.4701 -179.8573 0.1492 -0.1178 179.8888 -52.7981 -176.1239 67.8437 69.6709 -53.655 -169.6874 -171.2796 65.3945 -50.6378 53.377 -66.3818 177.1006 -68.8888 171.3525 54.8348 172.072 52.3132 -64.2044 61.7791 -178.951 -58.5915 -177.0155 -57.7456 62.6138 -57.7265 61.5434 -178.0972 -60.1797 59.8915 179.8915 -178.8119 -58.7407 61.2593 60.4005 -179.5283 -59.5283 54.3194 177.8471 -63.753 177.5162 -58.9562 59.4438 -66.5199 57.0078 175.4077 -175.7471 -55.5323 62.5101 -54.6743 65.5406 -176.4171 61.3324 -178.4528 -60.4104 -55.2632 65.0773 -177.7561 -178.7813 -58.4408 58.7258 63.0752 -176.5843 -59.4177 58.1931 178.5638 -61.5511 -178.9606 -58.5899 61.2953 -60.6413 59.7294 179.6146 177.278 56.2584 -60.2756 55.8651 -65.1545 178.3115 -62.6469 176.3335 59.7995 179.1854 58.4462 -64.4685 -62.1701 177.0907 54.1761 54.8449 -65.8943 171.191 179.7333 -0.1756 0.2743 -179.6346 -179.8545 0.0794 0.058 179.9919 179.8372 -0.0297 -0.0715 -179.9384 -0.0011 179.9767 -179.9334 0.0443 0.0282 -179.9303 179.8931 -0.0653 179.9637 -0.0427 -0.0142 179.9794 -179.9771 0.0293 -0.0184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 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1.106706 5.146057 5.778547 6.779562 8.869723 9.888095 11.115540 9.873036 12.182571 11.055439 12.174210 3.191117 2.457272 2.465841 3.149127 4.801725 4.792901 4.304899 5.575681 3.769401 3.791500 4.384623 1.789981 0.000000 7.323222 8.750158 5.199257 12.376714 2.206075 3.509815 2.788675 4.789845 4.277256 5.036149 2.763444 1.107030 6.046901 5.492515 6.631140 8.374271 9.211872 10.397165 9.099496 11.349064 10.167977 11.261866 3.818786 3.711326 3.033733 2.588123 5.044919 4.549162 5.202682 6.079495 3.079056 2.558691 3.799710 1.788742 1.788914 0.000000 9.703429 9.837925 5.972189 15.586202 4.278268 2.801506 5.044200 2.201300 4.765428 3.520689 4.725094 5.238426 1.106301 7.245699 8.420715 10.273051 11.603090 12.436236 12.224548 13.729484 13.537873 14.264541 2.578330 3.087412 5.271812 6.069009 2.516272 4.947351 3.801178 3.798717 4.668817 5.822350 4.478997 5.165730 5.392435 6.254697 0.000000 8.851221 8.685570 5.172589 14.766477 4.800275 3.522867 5.046861 2.203902 4.258853 2.807563 5.271415 6.038191 1.106400 6.496940 7.526703 9.277516 10.671165 11.412420 11.442907 12.755534 12.783695 13.414445 3.799751 3.775269 5.260851 6.074771 2.513334 4.452891 3.125817 2.582469 5.541348 6.278363 4.760562 6.255106 6.142651 6.955268 1.788545 0.000000 8.912128 9.180931 5.152609 15.092483 4.267116 2.821595 4.577215 2.196048 4.249930 2.819303 5.190688 5.168264 1.107321 6.573766 7.517053 9.586144 10.980542 11.898459 11.577584 13.231058 12.942610 13.736407 3.165502 2.557088 4.468018 5.683129 3.092330 4.800622 2.588013 3.159519 5.430216 6.191185 5.044167 5.382986 5.001200 6.182305 1.787733 1.787892 0.000000 4.053007 4.153731 1.031149 10.216079 4.641914 4.800751 3.370550 4.020533 2.084336 2.511853 5.238148 5.853010 4.949572 2.077318 2.687797 4.562019 6.006275 6.909919 6.752860 8.268569 8.137573 8.833198 5.843234 4.962411 3.494365 3.769006 4.326033 2.598505 2.683200 2.339594 6.250171 5.509289 4.816326 6.769557 5.883850 6.134884 5.974537 4.892442 5.082214 0.000000 2.742762 4.102873 2.114125 8.482924 4.221678 5.273679 2.823352 5.245121 2.714284 4.192307 4.531580 4.977778 6.642084 1.104178 2.164437 3.706590 4.724023 5.913285 4.948939 7.032490 6.239587 7.192168 6.230177 5.566332 3.194611 2.201936 5.363676 2.883652 4.484148 4.615891 5.625693 4.179306 4.495079 6.002809 5.208413 4.695863 7.443699 6.946618 6.859212 2.978848 0.000000 2.692619 2.866169 2.179457 8.163985 5.042069 5.816689 3.788017 5.315539 2.908502 4.166592 5.065250 6.153744 6.604347 1.115650 2.176050 2.968208 4.175465 5.063238 4.890539 6.321231 6.183262 6.823235 6.742655 6.271338 4.338550 3.489354 5.211438 2.656716 4.695514 4.155547 6.149409 4.864587 4.624355 7.082060 6.492565 6.033034 7.451831 6.630510 6.984911 2.483224 1.789420 0.000000 2.119614 2.397376 2.699343 8.201172 6.524146 7.028171 5.029061 6.454207 4.153273 4.964182 7.035414 7.482571 7.434785 2.188382 1.105907 2.562564 3.991823 4.968484 4.753441 6.301266 6.132411 6.817408 8.096478 7.117803 5.025525 4.934600 6.702718 4.494117 4.980189 4.812375 8.128136 6.968564 6.707170 8.519229 7.456953 7.459418 8.461079 7.362266 7.488838 2.495632 3.089856 2.560167 0.000000 2.067778 3.741053 2.749811 8.358990 5.958466 6.669224 4.401234 6.494722 4.094323 5.101915 6.672437 6.584076 7.590484 2.187605 1.100496 3.292603 4.430975 5.710939 4.657132 6.877720 6.027033 7.031893 7.750100 6.609771 4.163894 4.131791 6.896472 4.669448 4.928569 5.335810 7.752003 6.488997 6.633252 7.679150 6.426614 6.430275 8.565992 7.774933 7.512819 3.117224 2.475932 3.095918 1.811813 0.000000 4.051829 2.561900 6.814876 4.620303 9.987093 10.785282 8.713885 10.128465 7.845965 8.897125 9.813195 10.989121 11.249340 5.626230 5.053183 2.669237 2.167794 1.095240 3.432556 2.175229 3.918830 3.452980 11.690872 11.217253 9.128520 8.227086 9.907061 7.516447 9.324423 8.546945 10.843422 9.399282 9.282673 11.930107 11.307578 10.667090 12.137590 11.008297 11.630286 6.674714 6.119741 4.981944 4.871060 5.932046 0.000000 2.410727 4.022932 5.959424 4.616726 8.468735 9.616641 7.110047 9.566202 6.996845 8.371664 8.614426 8.914645 10.901629 4.579206 3.811615 2.763742 2.172794 3.435131 1.093580 3.921438 2.171053 3.451301 10.561313 9.819551 7.250029 6.304721 9.629771 7.037673 8.526274 8.556800 9.652819 7.961926 8.579660 9.938069 9.051615 8.318879 11.761998 11.075071 11.054055 6.395795 4.362635 4.677965 4.487140 3.996262 4.328154 0.000000 5.829954 4.963547 9.035065 2.689197 11.918306 12.883950 10.687645 12.363995 10.012894 11.193090 11.630884 12.770940 13.573903 7.708559 7.111075 4.663333 3.449948 2.170268 3.924669 1.096739 3.454386 2.189040 13.753248 13.341215 11.119040 10.033619 12.096724 9.638186 11.630841 10.930049 12.621078 11.048185 11.184342 13.695316 13.133456 12.286386 14.421442 13.392320 13.974983 9.028877 7.965612 7.105962 7.117496 7.845432 2.511482 5.018174 0.000000 4.820223 5.853811 8.396549 2.688513 10.661430 11.908284 9.408597 11.897351 9.350344 10.769914 10.624812 11.015679 13.278001 6.968354 6.275961 4.712572 3.448224 3.920628 2.170261 3.454108 1.096839 2.188395 12.792657 12.173209 9.617298 8.509332 11.862401 9.260246 10.989142 10.930974 11.600100 9.838746 10.597494 11.979624 11.227316 10.290765 14.097502 13.440840 13.488359 8.816139 6.693151 6.888186 6.851646 6.487645 5.015661 2.504025 4.362287 0.000000 6.829922 7.215486 10.427436 1.016076 12.765604 14.000200 11.561544 13.872239 11.362133 12.759566 12.555643 13.214692 15.244169 8.973223 8.315643 6.311971 4.845190 4.551606 4.058456 3.374357 2.664504 2.101861 14.852019 14.356728 11.870931 10.671983 13.717585 11.127643 13.074986 12.797748 13.501817 11.748209 12.416558 14.138566 13.513902 12.484085 16.052178 15.309652 15.542186 10.736002 8.808832 8.680574 8.722120 8.683806 5.514584 4.777438 3.702609 2.469849 0.000000 7.137186 6.943077 10.638119 1.016120 13.201942 14.340840 11.997154 14.033871 11.585075 12.903802 12.906614 13.831264 15.347458 9.211499 8.579649 6.296809 4.845135 4.055953 4.554216 2.663554 3.374222 2.101497 15.190772 14.765264 12.383646 11.188304 13.798594 11.254651 13.294507 12.796900 13.862517 12.169854 12.620090 14.747633 14.183564 13.185207 16.166261 15.292112 15.712588 10.805929 9.221825 8.749910 8.806323 9.120278 4.782327 5.511685 2.469733 3.701923 1.743788 0.000000 0.6814530 0.0761215 0.0721863 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= 258 258 258 258 259 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 13596 LenP2D= 41702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.05D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 256 257 257 257 257 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -960.857236072382 -960.939714939875 -0.082478867494 -961.237053896623 -0.297338956748 -959.618637913419 1.618415983204 -961.187401825408 -1.568763911989 -961.384392447968 -0.196990622559 -961.385091118191 -0.000698670223 -961.385716859418 -0.000625741227 -961.385781235845 -0.000064376428 -961.385786276223 -0.000005040378 -961.385798354048 -0.000012077825 -961.385801761034 -0.000003406986 -961.385800949807 0.000000811227 -961.385801918593 -0.000000968786 -961.385801948171 -0.000000029578 -961.385801949285 -0.000000001114 -961.385801949485 -0.000000000200 -961.385801949517 -0.000000000032 -961.385801950 18 9.578514018415e+02 -5.754934221165e+03 2.077959750979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250490 IEndB= 250490 NGot= 402653184 MDV= 402495787 LenX= 402495787 LenY= 402419170 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. -9.30170247e-01 1.01919805e+00 -1.77311266e-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 8 8 7 7 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 -0.009707507 0.007543844 -0.019924433 0.025237903 -0.031375853 0.039722702 -0.000050788 0.002656730 -0.014559154 0.013166402 -0.007867550 0.000717592 0.003671800 0.003711653 -0.001477283 -0.003833253 -0.001614075 0.002780156 0.008218427 0.005165799 0.004266269 0.004205537 -0.001702728 -0.004444043 0.009043426 -0.001950041 -0.007884535 0.000187655 0.005674951 0.001313663 0.000295401 -0.000837106 0.001475722 -0.000288502 -0.001448087 -0.000196734 0.001035620 -0.000163750 0.003268368 -0.012078113 -0.006535554 -0.005027690 0.025809763 -0.017065332 -0.008971316 -0.042631036 0.029361168 -0.009346598 0.040583481 -0.021605248 -0.004079011 -0.015904353 0.009479412 0.019416177 -0.019310026 0.010272312 -0.021799110 0.006823630 -0.001608690 0.020088892 0.004695069 -0.006126751 -0.018999112 -0.036116981 0.021997963 -0.001829631 0.004598451 0.004716840 0.003254406 0.001151442 -0.002142868 -0.007578586 0.000780760 -0.003840822 -0.005667713 -0.006405594 0.001708480 0.000920092 -0.002511226 0.002306407 0.008069322 -0.000182385 0.007029571 0.014329749 -0.000607461 -0.000356490 -0.006718108 -0.000917335 -0.006909611 0.004031622 0.005278221 0.004257037 0.001568981 -0.006106950 0.003328170 -0.000513669 -0.000694604 -0.005504227 0.004780124 0.005060272 0.004258316 0.002473146 0.001446003 -0.002381626 -0.006675585 -0.006237508 0.003937491 -0.000003048 0.006399712 0.003355136 0.002285482 0.001009811 -0.006935518 0.003113978 0.001358445 -0.001313934 -0.007007568 0.000051090 -0.010437155 0.002823920 0.005166216 0.003783406 -0.002722002 -0.007011158 0.004779197 0.011718674 -0.001898447 -0.004275022 0.007020560 0.000863925 0.001947767 -0.004950305 0.004705551 -0.003503950 0.003029696 0.005892068 -0.002121428 -0.001590901 -0.003723051 0.003129200 0.004534447 -0.004320087 0.001575553 -0.004769234 -0.003126159 0.001622011 -0.002020472 -0.003073559 0.002025000 0.001752102 0.042631036 0.010615951 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -961.411769116760 -961.411797079950 -0.000027963190 -961.411797012000 0.000000067951 -961.411797171719 -0.000000159719 -961.411797181697 -0.000000009979 -961.411797185131 -0.000000003433 -961.411797185354 -0.000000000224 -961.411797185403 -0.000000000049 -961.411797185380 0.000000000023 -961.411797185 9 9.564244341063e+02 -5.668986918746e+03 2.036009325541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250490 IEndB= 250490 NGot= 402653184 MDV= 402495787 LenX= 402495787 LenY= 402419170 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787772 -18.739952 -14.022239 -13.972467 -10.010509 -9.963135 -9.938844 -9.916135 -9.911344 -9.908825 -9.908336 -9.907975 -9.906007 -9.905867 -9.902851 -9.893742 -9.882626 -9.879341 -9.876335 -9.875953 -9.873649 -9.873195 -0.986047 -0.909278 -0.853879 -0.816984 -0.769160 -0.751766 -0.702737 -0.692627 -0.679411 -0.673437 -0.639237 -0.607102 -0.600952 -0.600270 -0.581330 -0.562962 -0.548575 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1.03903 1.09751 0.41605 0.31534 0.33924 1.15937 0.83094 0.82844 0.81463 0.90113 0.92660 1.21081 0.09519 0.13014 0.45014 1.15903 0.83140 0.81217 0.75663 0.98748 1.10942 1.05760 0.23875 0.40573 0.32641 1.17439 0.81401 0.72322 0.49260 0.85235 0.85512 0.85089 -0.01718 -0.04890 -0.08149 1.17433 0.81412 0.72142 0.66303 0.87913 0.87762 0.89285 0.15484 0.12093 0.17454 1.17432 0.81409 0.72297 0.64396 0.88062 0.88783 0.88665 0.15607 0.14703 0.16863 1.17433 0.81412 0.72251 0.54882 0.85552 0.86233 0.89346 0.01042 0.01758 0.12559 1.17438 0.81406 0.72866 0.56216 0.82446 0.86039 0.89339 -0.00268 0.02620 0.15603 1.17430 0.81413 0.72152 0.65583 0.86678 0.87660 0.91477 0.11066 0.15964 0.20150 1.17427 0.81426 0.72354 0.71151 0.91330 0.90037 0.88757 0.23445 0.21925 0.17767 1.17428 0.81422 0.72466 0.71748 0.91172 0.89750 0.88854 0.23280 0.20683 0.18878 1.17426 0.81428 0.72393 0.71372 0.88795 0.89709 0.91604 0.18378 0.19988 0.24094 1.17431 0.81424 0.73348 0.62493 0.80679 0.90486 0.92781 0.02707 0.14829 0.21048 1.17444 0.81408 0.74871 0.62547 0.69501 0.91892 0.96194 0.04412 0.14554 0.18356 1.17462 0.81385 0.80357 0.23698 0.87788 0.79585 0.77432 0.08612 0.14062 0.11971 1.17428 0.81396 0.74708 0.46559 0.87583 0.86404 0.89218 -0.02968 0.05025 -0.08229 1.17442 0.81401 0.75600 0.55462 0.89535 0.83005 0.87484 0.07098 0.20025 0.16659 1.17441 0.81399 0.75539 0.56236 0.91064 0.81165 0.87823 0.09171 0.14727 0.18070 1.17431 0.81415 0.74389 0.53896 0.91297 0.84742 0.87645 0.17080 0.16912 0.15741 1.17431 0.81416 0.74392 0.53340 0.89869 0.86380 0.87367 0.11884 0.23340 0.14598 1.17447 0.81411 0.77307 0.30788 0.82544 0.82629 0.89416 -0.03890 0.02484 -0.10132 0.51444 0.29292 0.51260 0.29883 0.51122 0.27624 0.51619 0.28876 0.51797 0.27186 0.51698 0.28093 0.51038 0.28523 0.51447 0.29853 0.51110 0.28125 0.51104 0.27853 0.51390 0.26985 0.51089 0.28041 0.51147 0.27547 0.51092 0.27873 0.51112 0.27457 0.51115 0.27497 0.51041 0.27956 0.50680 0.24505 0.51694 0.26874 0.51245 0.25983 0.50993 0.27266 0.51455 0.24702 0.51099 0.22398 0.51234 0.22050 0.51471 0.26453 0.51480 0.26582 0.49468 0.19485 0.49464 0.19463 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 O O N N 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 -0.291598 -0.272701 -0.347387 -0.684624 0.384967 -0.472806 -0.482172 -0.024691 -0.037043 -0.495747 -0.756192 -0.756806 -0.751893 -0.372272 -0.311778 0.176474 0.228757 -0.337101 -0.326364 -0.405482 -0.400164 0.499975 0.192642 0.188571 0.212545 0.195047 0.210170 0.202095 0.204393 0.187006 0.207651 0.210431 0.216245 0.208699 0.213051 0.210345 0.214305 0.213875 0.210032 0.248148 0.214318 0.227719 0.217412 0.238430 0.265027 0.267155 0.220760 0.219373 0.310473 0.310731 0.00000 -1.27620741e+00 1.05958519e+00 1.00259209e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2438 2.6932 0.0255 4.2162 -81.2636 -135.7584 -133.9557 -15.9234 -0.4152 -1.8651 35.7290 -18.7658 -16.9632 -15.9234 -0.4152 -1.8651 -563.0188 -11.8303 0.9819 -29.7160 113.5278 50.1703 -41.8304 -4.7951 -10.8165 18.1826 -13029.7100 -1632.7129 -768.1978 -1160.4191 -307.3303 -338.8251 146.3151 71.1710 135.7970 -3081.6963 -2909.3278 -408.2779 -70.7819 95.9048 -112.3899 0 -961.4117972 2.829E-9 1.601E-5 26.5636111,-13.9519141,-12.6116971,-11.8386379,-0.3087264,-1.3866757 C01 [X(C18H28N2O2)] -1.2762074 1.0595852 0.0100259 @ -0.000040728 -0.000004573 0.000012919 -0.000015846 0.000029453 -0.000020306 0.000055222 -0.000015526 -0.000029596 -0.000027146 0.000013403 0.000005395 0.000009103 -0.000005754 0.000008782 -0.000004579 0.000000902 -0.000006255 -0.000010944 -0.000017232 0.000004049 -0.000003442 0.000003308 -0.000007631 -0.000006586 0.000021714 -0.000018410 0.000011144 0.000003150 -0.000000584 0.000003229 -0.000009956 -0.000006296 -0.000000258 0.000003542 -0.000004782 -0.000002836 0.000007217 -0.000003252 -0.000059250 0.000024198 0.000005135 0.000030760 0.000003765 0.000013310 0.000068741 -0.000030347 0.000006457 -0.000072737 0.000025397 0.000007431 0.000035178 -0.000018024 -0.000012120 0.000052080 -0.000013458 0.000015063 -0.000022650 0.000022226 0.000002188 -0.000038371 0.000011627 0.000002846 0.000036526 -0.000015696 -0.000005324 -0.000001044 0.000004050 -0.000001892 -0.000001203 -0.000000922 0.000000035 -0.000001466 -0.000002588 0.000001792 0.000002407 0.000006580 0.000001983 -0.000000176 -0.000002266 0.000002527 0.000008671 -0.000001878 0.000011757 0.000000861 -0.000002225 0.000003513 -0.000005398 -0.000009168 -0.000000189 0.000002455 -0.000000281 0.000002721 -0.000000977 0.000000984 -0.000000216 -0.000002908 -0.000010943 0.000007644 0.000001063 0.000001370 0.000001918 0.000000292 -0.000001388 -0.000002566 -0.000000820 0.000001539 0.000000616 0.000005369 -0.000000797 0.000000022 0.000001240 -0.000004574 -0.000000612 0.000001462 -0.000004712 -0.000001278 -0.000010705 -0.000007512 0.000018157 -0.000000454 -0.000001823 -0.000002770 -0.000000715 -0.000001153 0.000001366 0.000002584 -0.000000493 -0.000014688 0.000000058 -0.000002079 -0.000004725 -0.000003492 0.000004319 0.000003023 -0.000011809 -0.000000819 -0.000006726 0.000000102 -0.000005845 -0.000000630 0.000005779 0.000005666 0.000005155 0.000006384 0.000000549 0.000001586 0.000005830 -0.000002925 0.000003455 276.2047999999998 AuxInfo=1/0/N:13,11,12,18,19,20,21,14,15,10,6,7,8,17,22,9,16,5,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,14.3,15.3,17.3,21.1/rA:50OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s8s9;s5;s5;s8;s3;s1s14;s1s2;s16;s17;s17;s18;s19;s4s20s21;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s14;s14;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000050717 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H28N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:13,11,12,18,19,20,21,14,15,10,6,7,8,17,22,9,16,5,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,14.3,15.3,17.3,21.1/rA:50OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s8s9;s5;s5;s8;s3;s1s14;s1s2;s16;s17;s17;s18;s19;s4s20s21;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s14;s14;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8061.inp" -scrdir="/scratch/" chk=000050717-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 000050717 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 16 16 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000374 0.000077 0.074461 0.024461 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.129142e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1715.1413840411 276 640 276 83 83 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.2047999999998 AuxInfo=1/0/N:13,11,12,18,19,20,21,14,15,10,6,7,8,17,22,9,16,5,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,14.3,15.3,17.3,21.1/rA:50OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s8s9;s5;s5;s8;s3;s1s14;s1s2;s16;s17;s17;s18;s19;s4s20s21;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s14;s14;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339446 0.000000 3.770947 4.366029 0.000000 6.417796 6.511957 9.983891 0.000000 6.924678 7.855375 3.905963 12.485071 0.000000 7.827644 8.510683 4.335697 13.658309 1.558172 0.000000 5.452148 6.498813 2.500297 11.264477 1.558407 2.536255 0.000000 7.546273 7.821835 3.863233 13.426637 2.607986 1.549228 2.987743 0.000000 4.994936 5.526200 1.489532 10.938458 2.603039 2.987275 1.547828 2.573635 0.000000 6.223465 6.486433 2.467822 12.292495 3.016203 2.536994 2.530408 1.548398 1.545096 0.000000 7.217597 7.924762 4.545024 12.249192 1.554125 2.561131 2.566512 3.194199 3.186824 3.777270 0.000000 7.655091 8.917409 5.015957 13.046909 1.550950 2.531762 2.526581 3.939818 3.933543 4.374031 2.516499 0.000000 8.773415 8.890775 5.017618 14.764856 3.964446 2.551795 4.406421 1.544476 3.937740 2.551360 4.587398 5.073558 0.000000 2.486791 3.352030 1.478739 8.541335 4.624012 5.409273 3.184669 5.073254 2.518146 3.818949 4.967110 5.597790 6.353196 0.000000 1.485963 2.748633 2.451333 7.888268 5.949423 6.662800 4.422799 6.309836 3.827805 4.906228 6.446536 6.776007 7.448496 1.537817 0.000000 1.408905 1.260409 4.510486 5.722058 7.793424 8.632613 6.389149 8.158641 5.688844 6.842107 7.895806 8.678553 9.343714 3.244320 2.455864 0.000000 2.394861 2.438237 5.869140 4.244290 8.873839 9.845320 7.517831 9.461945 6.963936 8.208073 8.858844 9.650842 10.709264 4.501652 3.763646 1.478519 0.000000 3.707922 2.900827 6.903003 3.725500 9.940653 10.860942 8.642061 10.350993 7.949079 9.122599 9.793823 10.814397 11.554363 5.590374 4.944836 2.493594 1.422061 0.000000 2.777398 3.717094 6.433608 3.728100 9.103265 10.215643 7.761689 10.038035 7.481348 8.830787 9.128695 9.669597 11.358323 5.014662 4.262913 2.545214 1.421939 2.447598 0.000000 4.851773 4.301661 8.202128 2.449136 11.063319 12.068828 9.799454 11.627137 9.207006 10.437942 10.846664 11.854867 12.872228 6.836237 6.197242 3.791212 2.457062 1.401429 2.827931 0.000000 4.180030 4.891799 7.809668 2.449279 10.314278 11.489356 9.029225 11.348739 8.804865 10.183261 10.247636 10.816007 12.696442 6.371965 5.665425 3.824939 2.455326 2.823789 1.402654 2.459460 0.000000 5.060227 5.146970 8.621975 1.390511 11.253307 12.378130 9.993228 12.106746 9.610871 10.940884 11.073622 11.874290 13.423210 7.191914 6.520147 4.331626 2.853779 2.454697 2.457730 1.428915 1.428800 0.000000 8.840654 9.480977 5.398324 14.519035 2.193121 1.109527 3.502210 2.188346 3.995576 3.501166 2.746953 2.808548 2.786494 6.415497 7.720918 9.613745 10.791442 11.775370 11.149890 12.958347 12.390611 13.263529 0.000000 8.014294 8.847336 4.513816 14.045401 2.182324 1.111562 2.819918 2.169838 3.398916 2.808138 3.506690 2.672250 2.747423 5.692376 6.769781 8.927856 10.173358 11.261057 10.490998 12.485606 11.793002 12.750741 1.781633 0.000000 5.579675 6.815912 2.669572 11.611050 2.192565 2.819396 1.108929 3.379673 2.152568 2.775857 3.518035 2.692622 4.569392 3.508367 4.442100 6.655467 7.816381 9.020017 7.991777 10.189233 9.287250 10.329399 3.837307 2.648912 0.000000 4.917185 6.189650 2.774607 10.427205 2.186042 3.497562 1.108401 4.001099 2.195796 3.500369 2.754745 2.784086 5.470115 2.909168 4.138871 5.899666 6.880514 8.043122 6.986933 9.114451 8.193178 9.200363 4.344798 3.825739 1.781017 0.000000 7.667590 7.750539 4.185428 13.239878 2.873078 2.174357 3.376365 1.110712 2.823515 2.167977 2.873118 4.312404 2.160717 5.194943 6.553807 8.138896 9.383629 10.171896 10.014455 11.416990 11.276920 11.947377 2.502358 3.081878 4.044327 4.213924 0.000000 5.131156 5.383568 2.154983 10.663422 2.864692 3.368358 2.183176 2.821818 1.119687 2.170800 2.855523 4.303574 4.243937 2.702968 4.176352 5.615615 6.811521 7.670511 7.403431 8.896033 8.666155 9.364016 4.193915 4.057307 3.079258 2.526597 2.612575 0.000000 6.365558 6.822979 2.660049 12.643121 3.402669 2.813429 2.789343 2.184466 2.166130 1.110399 4.492023 4.491906 2.777684 4.120183 4.950764 7.117029 8.510742 9.506626 9.066805 10.831896 10.446750 11.280107 3.826892 2.627845 2.573381 3.800198 3.088139 3.082071 0.000000 6.290394 6.156778 2.716903 12.253658 4.031844 3.502245 3.497498 2.188166 2.186332 1.110629 4.558797 5.450295 2.784326 4.004735 4.981464 6.707247 8.115353 8.899018 8.898302 10.251379 10.251369 10.888782 4.347536 3.816754 3.783940 4.351689 2.495000 2.499105 1.786467 0.000000 8.316882 9.000253 5.598435 13.213417 2.200438 2.825538 3.529750 3.621765 4.191317 4.537829 1.106848 2.739401 4.790428 6.072765 7.549896 8.984642 9.921000 10.830861 10.168901 11.855907 11.251971 12.069279 2.555071 3.776189 4.361406 3.765417 3.238777 3.865352 5.219898 5.306715 0.000000 6.823720 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1.106706 5.146056 5.778546 6.779561 8.869723 9.888095 11.115540 9.873035 12.182571 11.055439 12.174210 3.191117 2.457272 2.465841 3.149126 4.801724 4.792901 4.304899 5.575680 3.769400 3.791500 4.384623 1.789981 0.000000 7.323222 8.750158 5.199257 12.376714 2.206075 3.509814 2.788675 4.789845 4.277256 5.036149 2.763444 1.107030 6.046901 5.492515 6.631139 8.374271 9.211871 10.397165 9.099495 11.349063 10.167977 11.261866 3.818786 3.711326 3.033733 2.588123 5.044918 4.549162 5.202682 6.079495 3.079056 2.558691 3.799710 1.788742 1.788914 0.000000 9.703429 9.837924 5.972189 15.586201 4.278268 2.801506 5.044199 2.201299 4.765428 3.520689 4.725093 5.238426 1.106302 7.245698 8.420715 10.273052 11.603090 12.436235 12.224548 13.729484 13.537873 14.264541 2.578329 3.087412 5.271812 6.069009 2.516272 4.947351 3.801178 3.798717 4.668817 5.822350 4.478997 5.165730 5.392434 6.254696 0.000000 8.851221 8.685570 5.172589 14.766477 4.800275 3.522867 5.046861 2.203902 4.258853 2.807563 5.271415 6.038191 1.106400 6.496941 7.526703 9.277516 10.671165 11.412421 11.442908 12.755535 12.783695 13.414446 3.799751 3.775269 5.260852 6.074772 2.513334 4.452891 3.125817 2.582470 5.541347 6.278363 4.760562 6.255107 6.142651 6.955268 1.788545 0.000000 8.912128 9.180930 5.152609 15.092483 4.267116 2.821595 4.577215 2.196048 4.249930 2.819303 5.190688 5.168264 1.107321 6.573766 7.517053 9.586144 10.980542 11.898458 11.577584 13.231058 12.942611 13.736407 3.165502 2.557088 4.468018 5.683129 3.092330 4.800623 2.588012 3.159520 5.430216 6.191185 5.044167 5.382986 5.001199 6.182305 1.787733 1.787892 0.000000 4.053007 4.153730 1.031149 10.216079 4.641913 4.800751 3.370551 4.020534 2.084336 2.511853 5.238148 5.853010 4.949572 2.077318 2.687797 4.562019 6.006275 6.909918 6.752860 8.268569 8.137573 8.833199 5.843235 4.962412 3.494366 3.769006 4.326034 2.598506 2.683200 2.339594 6.250171 5.509289 4.816326 6.769557 5.883849 6.134884 5.974537 4.892443 5.082214 0.000000 2.742762 4.102873 2.114125 8.482924 4.221677 5.273678 2.823352 5.245121 2.714283 4.192307 4.531579 4.977777 6.642084 1.104178 2.164437 3.706591 4.724023 5.913285 4.948939 7.032490 6.239588 7.192169 6.230176 5.566332 3.194611 2.201936 5.363675 2.883652 4.484148 4.615890 5.625692 4.179306 4.495078 6.002809 5.208412 4.695862 7.443698 6.946618 6.859212 2.978848 0.000000 2.692619 2.866169 2.179458 8.163984 5.042068 5.816689 3.788017 5.315539 2.908502 4.166592 5.065249 6.153744 6.604347 1.115650 2.176050 2.968209 4.175464 5.063238 4.890538 6.321231 6.183262 6.823235 6.742655 6.271338 4.338550 3.489354 5.211439 2.656716 4.695514 4.155547 6.149409 4.864587 4.624354 7.082060 6.492565 6.033033 7.451831 6.630510 6.984911 2.483224 1.789420 0.000000 2.119613 2.397376 2.699342 8.201172 6.524145 7.028170 5.029060 6.454207 4.153272 4.964182 7.035413 7.482570 7.434785 2.188381 1.105906 2.562564 3.991823 4.968484 4.753441 6.301266 6.132411 6.817409 8.096478 7.117803 5.025525 4.934599 6.702717 4.494117 4.980189 4.812375 8.128135 6.968564 6.707168 8.519228 7.456952 7.459417 8.461079 7.362267 7.488838 2.495631 3.089855 2.560168 0.000000 2.067778 3.741053 2.749811 8.358990 5.958465 6.669224 4.401235 6.494723 4.094322 5.101915 6.672437 6.584076 7.590484 2.187604 1.100496 3.292603 4.430975 5.710939 4.657132 6.877719 6.027033 7.031893 7.750100 6.609771 4.163894 4.131790 6.896472 4.669448 4.928569 5.335810 7.752002 6.488997 6.633252 7.679150 6.426613 6.430275 8.565992 7.774934 7.512819 3.117225 2.475932 3.095918 1.811812 0.000000 4.051829 2.561900 6.814875 4.620303 9.987092 10.785281 8.713885 10.128464 7.845964 8.897125 9.813195 10.989120 11.249339 5.626229 5.053183 2.669236 2.167794 1.095240 3.432556 2.175229 3.918830 3.452980 11.690871 11.217252 9.128519 8.227086 9.907061 7.516447 9.324423 8.546944 10.843421 9.399282 9.282673 11.930106 11.307578 10.667090 12.137589 11.008297 11.630286 6.674714 6.119741 4.981943 4.871060 5.932045 0.000000 2.410727 4.022932 5.959424 4.616726 8.468734 9.616640 7.110047 9.566201 6.996844 8.371664 8.614425 8.914644 10.901628 4.579206 3.811615 2.763742 2.172794 3.435131 1.093580 3.921438 2.171054 3.451301 10.561313 9.819551 7.250028 6.304721 9.629770 7.037673 8.526274 8.556799 9.652818 7.961926 8.579659 9.938069 9.051614 8.318878 11.761998 11.075071 11.054055 6.395795 4.362635 4.677965 4.487140 3.996262 4.328154 0.000000 5.829955 4.963547 9.035065 2.689197 11.918305 12.883950 10.687645 12.363995 10.012894 11.193090 11.630883 12.770940 13.573903 7.708559 7.111075 4.663333 3.449949 2.170269 3.924669 1.096739 3.454385 2.189041 13.753248 13.341215 11.119040 10.033619 12.096724 9.638186 11.630841 10.930048 12.621078 11.048186 11.184342 13.695316 13.133456 12.286386 14.421442 13.392320 13.974983 9.028876 7.965612 7.105962 7.117497 7.845432 2.511482 5.018175 0.000000 4.820223 5.853812 8.396549 2.688513 10.661430 11.908284 9.408597 11.897351 9.350343 10.769914 10.624811 11.015679 13.278000 6.968354 6.275961 4.712572 3.448224 3.920627 2.170262 3.454108 1.096840 2.188395 12.792657 12.173209 9.617297 8.509332 11.862401 9.260246 10.989142 10.930974 11.600100 9.838746 10.597493 11.979624 11.227315 10.290765 14.097502 13.440840 13.488359 8.816139 6.693152 6.888186 6.851646 6.487645 5.015661 2.504025 4.362288 0.000000 6.829923 7.215486 10.427436 1.016076 12.765604 14.000200 11.561544 13.872240 11.362133 12.759566 12.555643 13.214692 15.244169 8.973223 8.315643 6.311971 4.845190 4.551606 4.058456 3.374357 2.664503 2.101860 14.852020 14.356728 11.870930 10.671983 13.717586 11.127643 13.074986 12.797747 13.501817 11.748209 12.416558 14.138566 13.513902 12.484085 16.052178 15.309653 15.542186 10.736002 8.808833 8.680573 8.722120 8.683806 5.514584 4.777438 3.702609 2.469850 0.000000 7.137186 6.943077 10.638119 1.016120 13.201942 14.340839 11.997154 14.033870 11.585075 12.903801 12.906613 13.831264 15.347458 9.211498 8.579649 6.296808 4.845135 4.055952 4.554215 2.663554 3.374221 2.101496 15.190771 14.765264 12.383645 11.188303 13.798594 11.254650 13.294507 12.796899 13.862516 12.169854 12.620089 14.747632 14.183564 13.185207 16.166261 15.292112 15.712588 10.805928 9.221825 8.749910 8.806323 9.120277 4.782327 5.511685 2.469732 3.701923 1.743788 0.000000 C18H28N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:13,11,12,18,19,20,21,14,15,10,6,7,8,17,22,9,16,5,4,3,2,1/E:(2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,14.3,15.3,17.3,21.1/rA:50OO1NNCCCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s3s7;s8s9;s5;s5;s8;s3;s1s14;s1s2;s16;s17;s17;s18;s19;s4s20s21;s6;s6;s7;s7;s8;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s3;s14;s14;s15;s15;s18;s19;s20;s21;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6814531 0.0761215 0.0721863 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= 17766 NPrTT= 88956 LenC2= 13596 LenP2D= 41702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.05D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 256 256 256 257 257 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -960.912078378999 -961.084563890459 -0.172485511459 -961.206041670889 -0.121477780430 -960.095592214523 1.110449456366 -961.301757994788 -1.206165780265 -961.401951761478 -0.100193766690 -961.410569712051 -0.008617950572 -961.411495869406 -0.000926157355 -961.411635220112 -0.000139350706 -961.411646987987 -0.000011767875 -961.411671041577 -0.000024053590 -961.411672606284 -0.000001564707 -961.411672012671 0.000000593614 -961.411674838837 -0.000002826166 -961.411675059044 -0.000000220207 -961.411675064179 -0.000000005135 -961.411675064408 -0.000000000229 -961.411675064456 -0.000000000047 -961.411675064471 -0.000000000015 -961.411675064 19 9.564249572340e+02 -5.668987389487e+03 2.036009373148e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250954 IEndB= 250954 NGot= 402653184 MDV= 402495323 LenX= 402495323 LenY= 402418706 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652404 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= 630000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 5.39D+02 1.81D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 1.65D+02 2.55D+00. 150 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 5.53D-01 1.07D-01. 150 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.37D-04 2.11D-03. 76 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.32D-08 1.33D-05. 5 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.25D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 9.08D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 683 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 226.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.248 -32.729 203.463 -22.443 -15.200 162.961 481.883 -82.545 374.849 -52.849 -50.647 298.635 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6033.300S 2017-05-16T13:43:17.000+02:00 -18.78778 -18.73996 -14.02224 -13.97248 -10.01052 -9.96313 -9.93884 -9.91613 -9.91134 -9.90882 -9.90833 -9.90797 -9.90600 -9.90587 -9.90284 -9.89373 -9.88261 -9.87933 -9.87633 -9.87594 -9.87365 -9.87319 -0.98605 -0.90928 -0.85388 -0.81699 -0.76916 -0.75175 -0.70274 -0.69263 -0.67941 -0.67343 -0.63923 -0.60711 -0.60095 -0.60027 -0.58133 -0.56296 -0.54857 -0.51739 -0.50314 -0.49550 -0.48382 -0.48064 -0.46595 -0.45638 -0.42701 -0.41318 -0.40718 -0.40367 -0.39644 -0.39506 -0.38613 -0.38234 -0.37863 -0.37727 -0.37201 -0.36271 -0.35580 -0.34918 -0.34314 -0.34079 -0.33644 -0.33112 -0.32436 -0.31616 -0.31345 -0.30526 -0.30294 -0.29951 -0.28920 -0.28256 -0.27923 -0.27446 -0.27286 -0.26208 -0.25276 -0.24711 -0.23813 -0.22806 -0.21325 -0.18401 -0.16285 -0.06426 -0.03740 0.02342 0.04828 0.05446 0.07929 0.08633 0.09058 0.09557 0.09672 0.10193 0.11017 0.11152 0.11612 0.11743 0.12632 0.13378 0.13841 0.14394 0.14616 0.15176 0.15408 0.15645 0.15740 0.16084 0.16521 0.16764 0.16963 0.17745 0.18013 0.18249 0.18557 0.19002 0.19457 0.19946 0.20796 0.21101 0.21312 0.21520 0.21631 0.22188 0.22936 0.23257 0.24061 0.24276 0.25082 0.25413 0.26032 0.26561 0.27088 0.27238 0.28150 0.28502 0.28582 0.29437 0.30621 0.30666 0.30938 0.31214 0.31896 0.33122 0.33499 0.33802 0.33845 0.35388 0.35554 0.35853 0.36160 0.36628 0.36818 0.37406 0.37850 0.38729 0.38897 0.39209 0.40026 0.40618 0.40717 0.41676 0.42110 0.42417 0.43148 0.43658 0.44125 0.44424 0.44825 0.46243 0.46655 0.47290 0.47707 0.48675 0.49267 0.49531 0.51714 0.52432 0.52835 0.54268 0.54960 0.55285 0.58772 0.59679 0.60412 0.62733 0.63107 0.63640 0.65209 0.65986 0.66413 0.69154 0.71550 0.72521 0.74463 0.77672 0.78247 0.79744 0.80447 0.82993 0.83758 0.84752 0.85444 0.88678 0.89102 0.89679 0.90770 0.92524 0.93187 0.94143 0.94588 0.95418 0.96836 0.97644 0.98904 0.99994 1.01243 1.01980 1.03820 1.05280 1.05536 1.05809 1.06227 1.06966 1.07874 1.08975 1.10781 1.11520 1.12995 1.14130 1.15382 1.16271 1.17052 1.19558 1.20119 1.20272 1.20838 1.21252 1.25414 1.26683 1.28071 1.28796 1.29712 1.31715 1.33929 1.35735 1.40728 1.43594 1.46567 1.47055 1.50962 1.61147 1.71612 1.78438 22.27400 22.47346 22.48970 22.52922 22.57364 22.58306 22.58477 22.60691 22.63539 22.65791 22.66310 22.67276 22.67481 22.69257 22.71519 22.71522 22.72979 22.77908 31.47918 31.55606 41.53785 41.57622 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 O O N N 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 -0.291568 -0.272681 -0.347374 -0.684675 0.385122 -0.472788 -0.482185 -0.024561 -0.037277 -0.495545 -0.756268 -0.756801 -0.751857 -0.372280 -0.311741 0.176342 0.228807 -0.337131 -0.326287 -0.405431 -0.400280 0.500074 0.192625 0.188503 0.212540 0.195098 0.210131 0.202131 0.204302 0.186993 0.207639 0.210438 0.216233 0.208699 0.213042 0.210322 0.214273 0.213865 0.210003 0.248150 0.214323 0.227743 0.217388 0.238443 0.265012 0.267137 0.220752 0.219387 0.310477 0.310736 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N C C C C C C C C C C C C C C C C C C -0.291568 -0.272681 -0.099224 -0.063462 0.385122 -0.091660 -0.074547 0.185570 0.164854 -0.104250 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