Gaussian 09 GINC-KIMIK2063 CBGUSER 000262152 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.19869999999986 0 1 AuxInfo=1/0/N:20,17,18,6,7,15,16,8,12,10,11,5,9,19,3,4,14,13,2,1/E:(2,3)(6,7)/CRV:2.3,3.3,6.3,7.3,14.3,17.3/rA:47ONCCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s14;s15;s16;s17s18;s19;s3;s4;s5;s5;s7;s7;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s1;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18104.inp" -scrdir="/scratch/" chk=000262152.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000262152 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 13 40 9 10 11 5 6 8 21 5 7 9 22 23 24 7 27 28 25 26 10 29 30 31 32 33 34 12 35 36 13 37 38 14 39 15 16 17 41 18 42 19 43 19 44 20 45 46 47 1.4474 0.9761 1.5002 1.4993 1.5015 1.5439 1.5482 1.5385 1.1121 1.5417 1.5515 1.5462 1.1138 1.1036 1.1014 1.5417 1.1005 1.1026 1.1022 1.1013 1.5409 1.1093 1.1058 1.1157 1.1117 1.1099 1.1125 1.5359 1.1107 1.1141 1.5342 1.1095 1.11 1.5127 1.1152 1.4001 1.4028 1.3972 1.089 1.394 1.0919 1.403 1.0878 1.4058 1.0881 1.494 1.0994 1.0975 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 10 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 23 3 3 3 7 7 27 4 4 4 6 6 25 3 3 3 10 10 29 2 2 2 4 4 31 2 2 2 8 8 33 2 2 2 12 12 35 11 11 11 13 13 37 1 1 1 12 12 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 19 19 19 45 45 46 1 2 2 2 3 3 3 3 3 3 4 4 4 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 40 10 11 11 6 8 21 8 21 21 7 9 22 9 22 22 4 23 24 23 24 24 7 27 28 27 28 28 6 25 26 25 26 26 10 29 30 29 30 30 4 31 32 31 32 32 8 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 12 14 39 14 39 39 15 16 16 17 41 41 18 42 42 19 43 43 19 44 44 18 20 20 45 46 47 46 47 47 110.5621 113.2021 110.1346 110.9848 104.3637 111.1529 110.3576 112.5853 110.1172 108.2475 105.1515 112.6992 109.8623 112.9493 109.2171 106.9432 104.6075 112.0151 110.7848 111.8345 110.7194 106.9519 106.4491 111.7879 110.1793 111.6601 110.5738 106.2487 107.1126 110.2502 111.6062 110.6226 111.1626 106.1347 114.4604 108.7548 109.5546 108.7233 108.6631 106.3753 114.2313 105.9882 112.4709 107.9777 109.2801 106.4549 109.9553 112.5351 109.7018 110.2102 108.0064 106.2739 108.8692 113.1409 108.7749 110.4573 108.7717 106.7176 111.5588 109.9126 111.2397 110.533 108.7715 104.6053 103.4389 110.5885 106.3832 113.2017 111.4091 111.3268 120.2945 120.182 119.5218 120.2801 120.2345 119.4854 120.3421 119.2879 120.37 120.2557 119.6747 120.0696 120.2122 119.8694 119.9178 119.3874 120.7745 119.838 111.3626 112.8709 111.1016 107.0195 107.1529 107.029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 40 40 40 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 6 6 6 8 8 8 21 21 21 5 5 5 8 8 8 21 21 21 5 5 5 6 6 6 21 21 21 7 7 7 9 9 9 22 22 22 5 5 5 9 9 9 22 22 22 5 5 5 7 7 7 22 22 22 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 2 2 2 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 1 1 12 12 39 39 13 13 16 16 13 13 15 15 14 14 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 17 18 18 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 12 14 39 4 31 32 4 31 32 8 33 34 8 33 34 12 35 36 12 35 36 4 23 24 4 23 24 4 23 24 7 27 28 7 27 28 7 27 28 10 29 30 10 29 30 10 29 30 3 23 24 3 23 24 3 23 24 6 25 26 6 25 26 6 25 26 2 31 32 2 31 32 2 31 32 4 25 26 4 25 26 4 25 26 2 33 34 2 33 34 2 33 34 13 37 38 13 37 38 13 37 38 1 14 39 1 14 39 1 14 39 15 16 15 16 15 16 17 41 17 41 18 42 18 42 19 43 19 43 19 44 19 44 18 20 18 20 17 20 17 20 45 46 47 45 46 47 -165.9403 -44.443 76.5799 -56.6168 -175.3703 68.693 178.4829 59.7294 -56.2073 92.9604 -30.3086 -148.3976 -142.6003 94.1306 -23.9584 -78.1966 45.0159 163.42 155.6426 -81.145 37.2592 35.3335 156.6628 -84.0057 -86.2795 35.0498 154.3813 153.6091 -85.0616 34.2698 -25.4017 -147.5746 94.5243 95.2596 -26.9133 -144.8144 -143.8414 93.9856 -23.9154 61.4511 -60.3439 -176.2289 -55.231 -177.026 67.089 -177.1943 61.0107 -54.8743 -31.6663 -153.1148 87.717 91.7791 -29.6693 -148.8376 -149.0787 89.4729 -29.6953 15.8784 -104.5452 137.7637 -107.4072 132.1692 14.4782 133.7281 13.3045 -104.3865 -28.244 89.3756 -155.2202 90.7544 -151.626 -36.2218 -149.0698 -31.4502 83.954 5.9329 126.119 -116.2302 128.1866 -111.6272 6.0235 -113.7373 6.4489 124.0996 -68.4096 56.2113 171.9108 53.4026 178.0235 -66.2769 168.7867 -66.5925 49.1071 -177.8022 -54.8299 60.5445 57.3945 -179.6333 -64.2589 -59.4167 63.5555 178.9299 -166.0846 74.1935 -52.1821 71.2978 -48.4241 -174.7997 -43.0131 -162.735 70.8894 138.6011 -41.871 -105.8599 73.6681 20.5594 -159.9127 179.6364 -0.3434 0.1053 -179.8744 -179.8337 0.1427 -0.3021 179.6743 0.0953 -179.9308 -179.9248 0.0491 0.298 -179.9716 -179.6782 0.0523 -0.1007 -179.9664 179.9256 0.0598 -0.0956 179.7715 -179.8259 0.0412 -123.3619 -2.9575 117.2723 56.773 177.1773 -62.5929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 282 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 75967 LenC2= 13128 LenP2D= 41246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.27D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00300 0.00322 0.00398 0.00489 0.00541 0.00804 0.00840 0.00981 0.01075 0.01149 0.01451 0.01549 0.01571 0.02039 0.02076 0.02079 0.02088 0.02096 0.02103 0.02109 0.02122 0.02571 0.03151 0.03528 0.03668 0.03860 0.04249 0.04285 0.04389 0.04611 0.04689 0.04749 0.04781 0.05003 0.05081 0.05219 0.05388 0.05423 0.05484 0.05595 0.05664 0.05913 0.06206 0.06900 0.07139 0.07171 0.07240 0.07333 0.07361 0.07618 0.08138 0.08308 0.08513 0.08759 0.08879 0.09247 0.09372 0.09525 0.09861 0.10148 0.12346 0.12708 0.12851 0.14799 0.15586 0.15946 0.15998 0.16000 0.16000 0.16000 0.16006 0.16061 0.16579 0.16906 0.17785 0.18745 0.19634 0.20848 0.22013 0.22587 0.22954 0.24009 0.24433 0.24963 0.25029 0.25344 0.25584 0.26636 0.26931 0.27456 0.27777 0.28276 0.28413 0.29008 0.29283 0.30023 0.31151 0.31683 0.32063 0.32124 0.32213 0.32270 0.32305 0.32401 0.32442 0.32538 0.32604 0.32674 0.32803 0.33049 0.33213 0.33283 0.33386 0.33445 0.33521 0.33586 0.33629 0.33710 0.33746 0.33826 0.34053 0.34060 0.34606 0.34953 0.35047 0.35086 0.40253 0.41561 0.41636 0.45131 0.45322 0.45719 0.47860 0.51956 RFO step: Lambda=-2.14776182D-07. 1 2 3 0.00209354 0.00000279 0.00000000 0.00000231 0.00000131 0.00000131 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 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 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2.11055 2.09089 2.91825 2.12378 2.08943 2.91267 2.08857 2.08902 2.88200 2.10477 2.67324 2.68331 2.67320 2.07443 2.66253 2.07100 2.67711 2.07271 2.68716 2.07396 2.87096 2.09039 2.08545 2.09113 1.88993 2.00311 1.95510 1.99376 1.79375 1.97039 1.93047 1.96854 1.92821 1.87306 1.82233 1.97299 1.92286 1.99912 1.90354 1.84330 1.82428 1.96377 1.91067 1.95653 1.91526 1.89240 1.84606 1.95312 1.91429 1.96194 1.92152 1.86742 1.86308 1.93164 1.93014 1.93287 1.94789 1.85938 2.03305 1.90166 1.89113 1.87308 1.88515 1.87395 2.02278 1.86797 1.93555 1.88582 1.88516 1.85930 1.96951 1.95466 1.88262 1.92435 1.87479 1.85172 1.97185 1.94988 1.88279 1.90198 1.88997 1.86321 1.96492 1.90390 1.93879 1.91377 1.86511 1.87501 1.82824 1.93968 1.90902 1.99232 1.89910 1.89364 2.11248 2.10295 2.06776 2.10835 2.08637 2.08846 2.10486 2.07759 2.10070 2.11152 2.08835 2.08331 2.11517 2.08753 2.08049 2.05870 2.11731 2.10718 1.94415 1.94619 1.94159 1.88140 1.86751 1.87947 -3.00796 -0.84833 1.24208 -0.88246 -2.98716 1.27469 3.09002 0.98532 -1.03602 1.53925 -0.64459 -2.67582 -2.45166 1.64769 -0.38354 -1.26180 0.89028 2.93290 2.70604 -1.42507 0.61755 0.70404 2.83121 -1.34656 -1.42169 0.70549 2.81090 2.76244 -1.39357 0.71184 -0.55746 -2.69935 1.51420 1.56952 -0.57237 -2.64201 -2.61746 1.52384 -0.54580 0.99036 -1.13060 3.11892 -1.03355 3.12867 1.09500 3.12200 1.00104 -1.03263 -0.57535 -2.70728 1.47210 1.60847 -0.52346 -2.62727 -2.61705 1.53421 -0.56960 0.22428 -1.88045 2.34638 -1.94287 2.23559 0.17924 2.27928 0.17456 -1.88180 -0.58717 1.50788 -2.77038 1.49750 -2.69063 -0.68570 -2.69079 -0.59574 1.40919 0.20773 2.31167 -1.90310 2.34399 -1.83525 0.23317 -1.85913 0.24481 2.31323 -1.13302 1.06718 3.07749 1.00295 -3.08004 -1.06972 3.01847 -1.06452 0.94580 -3.10492 -0.97635 1.08727 0.99991 3.12847 -1.09109 -1.02057 1.10800 -3.11157 -2.99880 1.15888 -0.95882 1.16141 -0.96409 -3.08180 -0.86565 -2.99115 1.17433 2.28527 -0.85401 -1.93500 1.20891 0.18573 -2.95355 3.13589 -0.00883 -0.00797 3.13050 -3.13881 0.01158 0.00503 -3.12776 0.00482 3.14154 -3.13365 0.00307 0.00112 -3.13955 3.13380 -0.00687 0.00140 -3.14041 -3.13534 0.00604 -0.00434 3.13747 3.13634 -0.00504 -2.14870 -0.04599 2.05252 0.99267 3.09538 -1.08930 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000016 0.009982 0.002094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.917991e-07 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 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 13 40 9 10 11 5 6 8 21 5 7 9 22 23 24 7 27 28 25 26 10 29 30 31 32 33 34 12 35 36 13 37 38 14 39 15 16 17 41 18 42 19 43 19 44 20 45 46 47 1.4834 0.9915 1.4827 1.487 1.483 1.5537 1.5578 1.5496 1.1083 1.555 1.5703 1.5569 1.1072 1.1042 1.1079 1.5629 1.1066 1.1065 1.1056 1.1064 1.5482 1.1077 1.111 1.1062 1.1238 1.1168 1.1065 1.5443 1.1238 1.1057 1.5413 1.1052 1.1054 1.525 1.1138 1.4146 1.4199 1.4146 1.0977 1.4089 1.0959 1.4167 1.0968 1.422 1.0975 1.5192 1.1062 1.1036 1.1066 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 9 9 10 5 5 5 6 6 8 5 5 5 7 7 9 3 3 3 4 4 23 3 3 3 7 7 27 4 4 4 6 6 25 3 3 3 10 10 29 2 2 2 4 4 31 2 2 2 8 8 33 2 2 2 12 12 35 11 11 11 13 13 37 1 1 1 12 12 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 19 19 19 45 45 46 1 2 2 2 3 3 3 3 3 3 4 4 4 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 40 10 11 11 6 8 21 8 21 21 7 9 22 9 22 22 4 23 24 23 24 24 7 27 28 27 28 28 6 25 26 25 26 26 10 29 30 29 30 30 4 31 32 31 32 32 8 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 12 14 39 14 39 39 15 16 16 17 41 41 18 42 42 19 43 43 19 44 44 18 20 20 45 46 47 46 47 47 108.3121 114.784 112.0551 114.2553 102.7916 112.9007 110.5954 112.7643 110.4823 107.3281 104.4076 113.0412 110.1813 114.5484 109.0636 105.6052 104.5351 112.5298 109.4618 112.1092 109.7401 108.4011 105.7797 111.8907 109.7045 112.4008 110.0943 106.9895 106.7541 110.6674 110.6026 110.7409 111.5978 106.5338 116.4502 108.9712 108.3587 107.3186 108.041 107.3576 115.8961 107.0325 110.9295 108.0317 108.0086 106.5128 112.8377 112.002 107.891 110.2429 107.4305 106.0719 112.9964 111.7332 107.8777 108.9652 108.2765 106.7398 112.5799 109.0939 111.0835 109.6541 106.8809 107.4024 104.7475 111.1273 109.371 114.1626 108.8108 108.5035 121.0325 120.4909 118.4764 120.7986 119.5404 119.6608 120.6005 119.0389 120.3585 120.976 119.6562 119.3672 121.1854 119.6087 119.2059 117.9614 121.3111 120.7275 111.3977 111.5179 111.2455 107.7887 106.997 107.6793 -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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 40 40 40 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 6 6 6 8 8 8 21 21 21 5 5 5 8 8 8 21 21 21 5 5 5 6 6 6 21 21 21 7 7 7 9 9 9 22 22 22 5 5 5 9 9 9 22 22 22 5 5 5 7 7 7 22 22 22 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 2 2 2 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 1 1 12 12 39 39 13 13 16 16 13 13 15 15 14 14 41 41 14 14 42 42 15 15 43 43 16 16 44 44 17 17 17 18 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 12 14 39 4 31 32 4 31 32 8 33 34 8 33 34 12 35 36 12 35 36 4 23 24 4 23 24 4 23 24 7 27 28 7 27 28 7 27 28 10 29 30 10 29 30 10 29 30 3 23 24 3 23 24 3 23 24 6 25 26 6 25 26 6 25 26 2 31 32 2 31 32 2 31 32 4 25 26 4 25 26 4 25 26 2 33 34 2 33 34 2 33 34 13 37 38 13 37 38 13 37 38 1 14 39 1 14 39 1 14 39 15 16 15 16 15 16 17 41 17 41 18 42 18 42 19 43 19 43 19 44 19 44 18 20 18 20 17 20 17 20 45 46 47 45 46 -172.4226 -48.6781 71.091 -50.5833 -171.1545 73.0326 176.9415 56.3702 -59.4426 88.2168 -36.889 -153.2612 -140.3549 94.5393 -21.833 -72.2625 51.0524 168.0772 155.0001 -81.685 35.3398 40.2891 162.1931 -77.2067 -81.4901 40.4138 161.0141 158.2352 -79.8609 40.7394 -31.8236 -154.5295 86.8901 90.0481 -32.6577 -151.2381 -149.8495 87.4447 -31.1358 56.7802 -64.7272 178.7555 -59.1909 179.3017 62.7844 178.9088 57.4013 -59.116 -32.9989 -155.1787 84.3058 92.1291 -30.0508 -150.5663 -149.9806 87.8396 -32.676 12.952 -107.6346 134.5423 -111.2142 128.1992 10.3761 130.7036 10.117 -107.7061 -33.6086 86.4224 -158.7345 85.8322 -154.1368 -39.2937 -154.1422 -34.1111 80.732 11.766 132.3056 -109.192 134.1465 -105.3139 13.1884 -106.6887 13.8508 132.3532 -64.9364 61.1193 176.2734 57.4398 -176.5044 -61.3504 172.9216 -61.0227 54.1314 -177.9389 -55.9727 62.2343 57.2281 179.1944 -62.5986 -58.5084 63.4579 -178.3351 -171.8409 66.3828 -54.9686 66.5104 -55.2659 -176.6173 -49.6103 -171.3866 67.262 130.7682 -49.0728 -111.0371 69.1219 10.484 -169.357 179.7037 -0.4579 -0.4522 179.3862 -179.8656 0.6484 0.2894 -179.1966 0.2698 179.9911 -179.5684 0.1529 0.0597 -179.8915 179.5388 -0.4123 0.0825 -179.927 -179.6396 0.351 -0.2457 179.7637 179.7056 -0.285 -123.146 -2.6683 117.5657 56.8443 177.322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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7.327763 8.088178 8.945182 8.257126 9.848475 9.226758 9.996198 11.169766 2.423564 2.384238 1.794150 0.000000 8.675127 4.424699 3.325405 2.216746 3.129398 2.211158 1.105650 4.354006 3.418482 4.326721 5.679000 6.531354 7.909393 8.814836 9.312307 9.453337 10.339064 10.463841 10.894916 12.125499 4.082450 2.329459 4.146157 3.217731 0.000000 7.784675 3.335283 3.170130 2.216489 3.321969 2.222610 1.106416 3.546763 2.643196 3.028767 4.423115 5.551416 6.800471 7.573411 7.883229 8.332639 8.865743 9.265123 9.528960 10.730925 4.172140 2.866240 4.134261 3.936334 1.772816 0.000000 9.093330 4.183803 2.221811 3.375058 3.393346 1.106562 2.232810 2.688865 4.155473 3.159229 5.476790 6.706637 8.025656 8.456770 8.731949 8.935344 9.431660 9.619542 9.868488 10.848750 2.756443 4.258906 4.270851 3.870965 2.884591 2.403480 0.000000 9.569185 4.857543 2.193896 3.158771 2.895544 1.106468 2.203488 3.484148 4.469257 4.246431 6.302831 7.258674 8.715823 9.317235 9.813022 9.690696 10.604450 10.490513 10.939876 11.986271 2.384891 3.714052 3.944993 2.835059 2.347997 3.017040 1.778838 0.000000 6.790777 2.732000 2.178137 3.746395 2.861312 3.533032 4.211924 1.107739 3.741601 2.155234 3.774924 4.577596 5.852932 5.921739 6.494501 5.912537 7.003551 6.468159 7.005551 7.942562 2.457472 4.734481 2.597312 3.739160 5.227827 4.523047 3.747132 4.313224 0.000000 8.052681 3.459015 2.172505 4.092494 3.528153 2.837409 3.858777 1.110953 4.285292 2.167128 4.539558 5.722287 6.926158 6.966258 7.242323 7.169778 7.686768 7.619092 7.878714 8.708938 2.461079 5.175375 3.791924 4.329764 4.849833 3.974748 2.531879 3.640565 1.787621 0.000000 4.600286 2.093501 4.094928 2.171088 3.042316 4.520153 3.515910 4.163119 1.106156 3.415825 2.642748 2.701186 4.083429 5.242636 6.082083 5.873069 7.292813 7.115642 7.769457 9.187399 5.045454 2.283322 2.849344 3.781990 4.130216 3.633652 5.189464 5.295524 4.355503 5.196262 0.000000 5.601624 2.156752 4.032926 2.183690 3.514938 3.922504 2.712270 3.985415 1.123759 2.895599 2.735408 3.560247 4.723976 5.738504 6.198247 6.619076 7.378258 7.731407 8.091108 9.452536 5.128516 2.600327 3.772497 4.343039 3.374938 2.313390 4.310750 4.817053 4.568587 4.784929 1.786909 0.000000 6.848230 2.168559 2.916866 3.032266 3.523788 2.855019 2.742466 2.200150 2.653279 1.116813 3.073319 4.503821 5.628292 6.015722 6.180504 6.690553 6.966959 7.421493 7.564848 8.660807 3.899691 4.062012 3.899058 4.516574 3.790522 2.239546 2.635605 3.955811 3.091234 2.516673 3.714575 2.647694 0.000000 6.126693 2.108601 3.544874 4.106843 4.155421 4.129402 4.284778 2.155782 3.383369 1.106457 2.495677 3.884497 4.823451 4.812335 4.937166 5.302551 5.516674 5.845173 5.958837 6.977405 4.308518 5.148133 4.084791 5.237189 5.382711 3.963553 3.931842 5.199053 2.458380 2.422449 4.180665 3.670815 1.776432 0.000000 4.069725 2.167194 5.231835 4.186066 4.976286 5.569157 4.817908 4.426803 2.684437 2.969628 1.123847 2.185435 2.788271 3.513251 3.754072 4.605729 4.952489 5.621323 5.790995 7.171602 6.240887 4.781865 4.770808 6.008122 5.692104 4.292762 5.688753 6.623234 4.655662 5.111007 2.921954 2.476773 3.163756 2.965391 0.000000 4.145321 2.104461 4.915282 4.672302 4.913960 5.647229 5.363046 3.741609 3.389126 2.557118 1.105703 2.162998 2.780548 2.791302 3.107716 3.498534 3.986754 4.295758 4.525313 5.817980 5.734946 5.470408 4.484294 6.002228 6.392458 5.028161 5.702499 6.712278 3.631710 4.339291 3.686387 3.670407 3.254035 2.082466 1.789256 0.000000 2.682934 2.745057 5.309612 4.650652 4.646156 6.347755 5.923823 4.627767 3.495823 3.961198 2.173304 1.105249 2.177868 2.794027 4.006316 2.946031 5.006310 4.202742 5.110000 6.513926 5.994547 5.089991 3.804894 5.517391 6.800975 5.968911 6.807778 7.235531 4.156046 5.563539 3.069287 4.201778 4.833318 4.019005 3.098134 2.507496 0.000000 2.495502 2.823644 5.638813 4.196066 4.739924 6.320469 5.477542 5.231215 2.851631 4.275799 2.198909 1.105438 2.141756 3.485381 4.510149 4.167030 5.791512 5.523632 6.240019 7.731201 6.512280 4.369849 4.156757 5.549050 6.188700 5.409405 6.841261 7.194109 5.100334 6.220647 2.108459 3.249906 4.815698 4.572007 2.551037 3.093462 1.781683 0.000000 2.130029 4.162908 7.336614 6.152766 6.807799 7.898941 7.096089 6.510490 4.610787 5.223990 2.763336 2.173281 1.113772 2.155001 2.620521 3.450662 4.030689 4.607480 4.865248 6.358825 8.255536 6.496924 6.294574 7.757227 7.889812 6.680611 8.125856 8.911468 6.411673 7.262138 4.257763 4.554402 5.630288 5.029333 2.514478 3.068261 3.090073 2.510600 0.000000 0.991514 5.779954 8.736863 7.619762 7.987525 9.571128 8.844222 7.989900 6.221539 6.990751 4.558338 3.267039 2.026788 2.576502 3.559345 3.035227 4.608660 4.210468 4.899793 6.314930 9.504289 7.808497 7.215650 8.802875 9.604420 8.647355 9.955518 10.503163 7.599479 8.834369 5.557760 6.456146 7.626584 6.811040 4.734591 4.760300 3.545627 3.450181 2.456319 0.000000 3.947008 5.124785 8.127170 7.504179 8.022792 8.678970 8.151092 6.944770 6.003456 5.635223 3.685768 3.793524 2.764456 2.176544 1.097717 3.433018 2.177863 3.909476 3.452849 4.736333 8.981318 8.102108 7.558838 9.083804 9.073304 7.573113 8.623357 9.769038 6.836660 7.396044 6.007670 5.874005 6.002309 4.994372 3.409884 3.253410 4.449260 4.555635 2.363989 3.873677 0.000000 2.758661 5.063252 7.469269 7.184547 6.996531 8.645569 8.395861 6.532552 6.025232 5.963470 4.160827 3.149454 2.748816 2.174372 3.427050 1.095916 3.912046 2.178749 3.458350 4.734630 7.983021 7.649541 6.053320 7.833211 9.323829 8.381177 8.984128 9.545720 5.819407 7.268415 5.616414 6.634255 6.904402 5.620005 4.923172 3.891883 2.571487 3.919521 3.806293 2.962006 4.336359 0.000000 5.748307 6.746175 9.351078 9.292893 9.524127 10.046788 9.843488 7.944582 7.917172 6.891989 5.483587 5.681585 4.735355 3.448545 2.177054 3.912929 1.096799 3.429754 2.175740 2.765299 10.029111 10.040970 8.995876 10.605808 10.860600 9.295555 9.837888 11.133269 7.671380 8.147999 8.043350 7.924656 7.367125 5.968649 5.482418 4.646604 5.975953 6.638935 4.708021 5.491754 2.500545 5.008796 0.000000 5.008822 6.702490 8.788100 9.040164 8.680229 10.021172 10.050685 7.589344 7.937067 7.165668 5.816299 5.275808 4.728081 3.447691 3.909238 2.171974 3.428417 1.097458 2.179312 2.755807 9.148384 9.683019 7.776448 9.559461 11.074501 9.968573 10.158769 10.941081 6.782489 8.034607 7.758774 8.507103 8.122079 6.503598 6.535045 5.116247 4.748323 6.222417 5.575827 4.892338 5.006911 2.505080 4.338786 0.000000 6.859654 8.599867 10.801483 11.118639 10.912213 11.875226 11.920320 9.419179 9.900147 8.824109 7.532436 7.274031 6.398685 4.899881 4.522898 4.203675 3.310464 2.863038 2.181264 1.106177 11.208095 11.847015 10.128249 11.881231 12.982014 11.638434 11.801775 12.867025 8.758265 9.643766 9.856231 10.254902 9.614157 7.936153 7.972138 6.660439 7.041010 8.270858 6.895674 6.469385 5.429227 4.956468 3.561961 2.780600 0.000000 7.192655 8.250761 10.464838 10.821313 10.747845 11.367348 11.419739 8.992861 9.578574 8.269032 7.165350 7.243079 6.405168 4.904483 4.078940 4.646040 2.667052 3.475732 2.180772 1.103555 10.940478 11.629203 10.107039 11.784631 12.491326 11.002792 11.146183 12.400215 8.501112 9.082032 9.699139 9.783590 8.910194 7.276013 7.437564 6.201115 7.205968 8.282495 6.682948 6.876236 4.759220 5.613725 2.410687 3.826218 1.785314 0.000000 7.129328 7.773029 9.635256 10.268489 9.951629 10.703779 10.930372 8.191178 9.180423 7.742764 6.904485 6.944694 6.391982 4.894739 4.497395 4.224656 3.277275 2.897732 2.179661 1.106577 9.964306 11.104403 9.242680 10.927060 12.022047 10.668874 10.544749 11.670545 7.539083 8.273605 9.306322 9.575288 8.535684 6.790051 7.429402 5.905170 6.650303 8.022836 6.926104 6.973476 5.395000 4.993151 3.511169 2.848692 1.778703 1.784392 0.000000 0.6532242 0.1379369 0.1245941 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= 246 247 248 248 248 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 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= 15225 NPrTT= 75967 LenC2= 13078 LenP2D= 41010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.79D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 246 246 247 248 248 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -830.501198138864 -830.612474795205 -0.111276656341 -830.910978995766 -0.298504200561 -830.919592125938 -0.008613130172 -830.925422331007 -0.005830205070 -830.925908385668 -0.000486054660 -830.925949902525 -0.000041516857 -830.925957621970 -0.000007719445 -830.925825059969 0.000132562002 -830.925829492029 -0.000004432060 -830.925828882124 0.000000609905 -830.925829658939 -0.000000776816 -830.925829669249 -0.000000010310 -830.925829669514 -0.000000000265 -830.925829669547 -0.000000000033 -830.925829669595 -0.000000000048 -830.925829670 16 8.271290342343e+02 -5.045968137652e+03 1.831067594677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215240 IEndB= 215240 NGot= 402653184 MDV= 402519355 LenX= 402519355 LenY= 402454398 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. -5.17090003e-01 4.63055579e-01 5.64084838e-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 8 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 0.005059667 -0.015549930 -0.018428003 -0.005108732 -0.001263164 0.022168958 0.001760702 0.007541662 -0.006147099 0.000878056 -0.010594692 -0.000096055 -0.000333427 -0.000999235 -0.006312251 0.005721450 0.006020749 -0.000756938 0.006345356 -0.004600210 0.002899655 -0.001549574 0.006133692 -0.000015314 -0.009739037 -0.002498170 -0.015023239 -0.001503504 0.003515145 -0.007576205 0.002432684 0.005841208 -0.015785721 0.002629281 -0.001092884 0.002588438 0.003629224 -0.004686390 -0.000987500 0.008066923 -0.007091719 0.008414681 0.001699680 -0.001642732 0.005740731 0.002961129 -0.004167535 -0.009978860 -0.001259728 0.002267666 0.003078535 0.000194783 0.000002642 -0.002658895 -0.004860182 0.005269594 0.001869381 -0.007976188 0.009065180 -0.000658918 -0.002212793 -0.000862181 0.001405758 -0.002634151 0.002682810 0.002205421 -0.000668847 0.000217197 0.000560939 0.004901000 -0.000651625 -0.000544134 0.002403190 -0.000947572 0.000197587 -0.002031961 -0.002053500 0.002330443 -0.001015813 0.003401491 0.002317431 0.002105491 0.000301172 -0.001141175 -0.001084057 -0.001394032 0.002213436 0.002187017 0.002452264 0.002177645 0.001800696 0.003951626 0.003597110 -0.000508083 0.000722899 0.005201474 0.000813695 -0.000846040 0.003138924 0.001847203 -0.004047226 -0.002428800 0.002051015 -0.003166462 0.004267318 0.003829460 -0.003410819 -0.001866223 -0.002322419 0.001444156 0.004287582 -0.003530625 0.000103331 0.004628660 0.002683977 0.008739798 0.002862500 -0.012814871 -0.002500684 0.001824552 0.002238711 -0.002968532 0.004472845 0.001122516 -0.001686082 -0.001884463 -0.002659171 0.003224541 0.004134042 -0.002545928 0.002281996 -0.004872711 -0.003709715 -0.000556050 -0.002921710 -0.000125473 0.000431143 0.004373742 0.000831370 0.003665503 -0.002873574 0.022168958 0.005088615 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -830.935378236677 -830.935405793762 -0.000027557085 -830.935405398415 0.000000395347 -830.935406004950 -0.000000606536 -830.935406013971 -0.000000009021 -830.935406017971 -0.000000004000 -830.935406018240 -0.000000000269 -830.935406018250 -0.000000000010 -830.935406018 8 8.264937793261e+02 -5.018324153165e+03 1.817591713586e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215240 IEndB= 215240 NGot= 402653184 MDV= 402519355 LenX= 402519355 LenY= 402454398 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 O O O O O O O O O O O O O O O O O O O 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0.03176 -1.76529 0.54556 0.25742 0.53613 0.23292 0.53192 0.15588 0.13628 -0.13148 -0.38073 0.05101 -0.01426 0.02244 0.18618 0.00113 -0.19565 0.06377 0.11379 0.54627 -0.15025 0.15273 -0.13206 -0.12901 -0.09931 0.01637 0.08099 0.00456 -0.00821 -0.02698 -0.01267 -0.03322 -0.06759 0.00795 -0.03318 -0.03151 0.02502 0.00594 0.05514 -0.07934 0.00049 -0.06813 0.02835 -0.01451 -0.00693 -0.00127 0.00303 0.00098 -0.00460 -0.00984 -0.00039 -0.00007 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13238 0.85942 0.94626 0.92747 1.05907 1.17155 1.19777 0.27503 0.42661 0.44878 1.15935 0.83093 0.82454 0.75460 0.89698 0.90536 1.21876 0.03752 0.04394 0.40853 1.17438 0.81412 0.72637 0.56721 0.85598 0.87684 0.86584 0.05281 0.06506 0.07569 1.17437 0.81407 0.72329 0.58923 0.85329 0.90081 0.84624 0.05239 0.12184 0.03117 1.17432 0.81416 0.72362 0.65817 0.92683 0.84265 0.88323 0.20346 0.06256 0.16078 1.17433 0.81421 0.72443 0.63122 0.89982 0.86784 0.87931 0.19349 0.12920 0.13900 1.17434 0.81419 0.72557 0.62679 0.90182 0.85303 0.88756 0.21817 0.11990 0.17262 1.17433 0.81415 0.72693 0.62710 0.87838 0.87982 0.89058 0.09774 0.16946 0.15615 1.17436 0.81413 0.73167 0.64289 0.85390 0.84637 0.92069 0.06898 0.14243 0.21480 1.17435 0.81418 0.73207 0.63430 0.92676 0.81111 0.88683 0.15410 0.06196 0.16906 1.17435 0.81417 0.73122 0.63552 0.81038 0.92378 0.89127 0.05061 0.15683 0.15207 1.17428 0.81413 0.72721 0.61941 0.85267 0.91680 0.89711 0.09559 0.16016 0.16498 1.17444 0.81396 0.73665 0.62830 0.88917 0.79664 0.85776 0.11164 0.09304 0.13773 1.17440 0.81398 0.75418 0.40514 0.82539 0.84655 0.91674 0.07365 0.00255 -0.24746 1.17440 0.81403 0.75135 0.55184 0.82528 0.85727 0.92837 0.19151 0.18600 0.15937 1.17438 0.81400 0.75131 0.54873 0.82648 0.84960 0.93580 0.17902 0.13592 0.16724 1.17440 0.81405 0.75154 0.54742 0.83006 0.85422 0.92465 0.20600 0.17602 0.13820 1.17439 0.81404 0.74990 0.56156 0.82999 0.85582 0.92610 0.16479 0.15218 0.12757 1.17444 0.81406 0.75857 0.39447 0.81337 0.83725 0.91563 0.06394 0.01635 -0.22479 1.17420 0.81432 0.72343 0.73068 0.90206 0.89400 0.93436 0.19505 0.18170 0.25654 0.51917 0.27190 0.51894 0.27426 0.51214 0.25973 0.51565 0.29639 0.51730 0.25772 0.51625 0.27909 0.51524 0.28612 0.51636 0.27216 0.51280 0.29144 0.51329 0.30755 0.51970 0.26943 0.51152 0.31172 0.51512 0.29019 0.51743 0.29074 0.51152 0.33157 0.51658 0.26009 0.51140 0.25710 0.51335 0.25771 0.51703 0.29562 0.48921 0.17326 0.51583 0.25194 0.51371 0.22476 0.51665 0.25409 0.51596 0.25553 0.50795 0.26202 0.51128 0.26502 0.50750 0.26051 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 O 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 -0.444350 -0.080510 -0.074313 -0.106703 -0.449760 -0.452844 -0.493987 -0.414637 -0.410210 -0.364725 -0.340188 -0.422338 -0.239331 0.434879 -0.439414 -0.382483 -0.416564 -0.356345 0.436708 -0.806337 0.208935 0.206796 0.228134 0.187963 0.224975 0.204658 0.198637 0.211477 0.195760 0.179165 0.210875 0.176757 0.194693 0.191828 0.156910 0.223327 0.231499 0.228940 0.187350 0.337526 0.232227 0.261532 0.229254 0.228511 0.230032 0.223703 0.231988 0.00000 -5.22259912e-01 5.09236071e-01 5.73684392e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3275 1.2943 1.4582 2.3587 -110.6999 -123.1618 -119.8363 -4.6629 -0.7884 -3.7597 7.1994 -5.2625 -1.9369 -4.6629 -0.7884 -3.7597 -64.8408 12.3365 -0.2946 -24.0943 12.4138 -8.7018 -26.6696 5.4626 9.2295 5.9213 -9383.8172 -1739.1563 -681.9718 -65.5011 -86.8370 84.8274 -58.1023 -77.6521 -37.5022 -1755.4365 -1675.4919 -410.0293 -7.5669 -33.1597 10.6779 0 -830.935406 7.583E-9 3.67E-5 5.3525878,-3.9125328,-1.440055,-3.4667335,-0.5861861,-2.7952672 C01 [X(C18H27N1O1)] -0.5222599 0.5092361 0.5736844 @ 0.000154858 0.000035816 0.000007271 -0.000054944 0.000057334 -0.000038872 -0.000003112 0.000054651 0.000018531 -0.000040238 -0.000045188 0.000030706 0.000037024 -0.000028128 -0.000115113 -0.000003147 -0.000019189 -0.000021170 0.000013590 0.000047332 0.000029367 -0.000021290 -0.000057382 -0.000023711 0.000068664 -0.000121004 -0.000053487 0.000039574 0.000086600 0.000008994 -0.000085932 -0.000012221 0.000032731 0.000074758 0.000037848 -0.000058266 -0.000032445 -0.000118632 -0.000054188 -0.000025229 0.000008067 0.000038319 -0.000003798 0.000057427 -0.000000470 -0.000027282 -0.000001461 -0.000028776 0.000037701 -0.000045919 -0.000022153 0.000026015 -0.000019177 0.000042958 -0.000019224 0.000020050 -0.000015596 -0.000034690 0.000047485 -0.000006213 -0.000020552 0.000015503 -0.000002826 -0.000001579 0.000012824 -0.000003722 -0.000015905 0.000011850 0.000023574 0.000008012 -0.000006420 0.000046666 0.000005405 0.000005655 -0.000006413 -0.000023094 -0.000006578 0.000000282 0.000003556 0.000012747 -0.000002486 0.000006138 -0.000002003 -0.000029145 0.000011061 -0.000011822 -0.000009691 0.000003195 -0.000022625 0.000030359 -0.000001007 0.000042957 0.000022164 -0.000014817 0.000042411 0.000026431 0.000029784 -0.000037309 0.000029336 -0.000021069 -0.000008337 -0.000050605 0.000027539 0.000000308 0.000016799 0.000019086 -0.000005851 -0.000005674 -0.000022205 0.000020438 0.000028115 -0.000016960 -0.000024844 0.000047248 0.000000728 0.000003495 0.000019939 -0.000084027 0.000021874 0.000044259 -0.000009563 -0.000013243 0.000015129 0.000007042 -0.000007316 0.000000269 -0.000002080 0.000012929 0.000018255 -0.000011757 -0.000001879 -0.000020592 0.000002558 -0.000017621 -0.000008712 0.000013919 -0.000013068 0.000013864 0.000005738 -0.000008384 -0.000013686 246.19869999999986 AuxInfo=1/0/N:20,17,18,6,7,15,16,8,12,10,11,5,9,19,3,4,14,13,2,1/E:(2,3)(6,7)/CRV:2.3,3.3,6.3,7.3,14.3,17.3/rA:47ONCCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s14;s15;s16;s17s18;s19;s3;s4;s5;s5;s7;s7;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s1;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000262152 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:20,17,18,6,7,15,16,8,12,10,11,5,9,19,3,4,14,13,2,1/E:(2,3)(6,7)/CRV:2.3,3.3,6.3,7.3,14.3,17.3/rA:47ONCCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s14;s15;s16;s17s18;s19;s3;s4;s5;s5;s7;s7;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s1;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21608.inp" -scrdir="/scratch/" chk=000262152-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 000262152 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 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 15.9949146 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000305 0.000068 0.092461 0.025228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.128704e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1543.3032634137 254 588 254 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:20,17,18,6,7,15,16,8,12,10,11,5,9,19,3,4,14,13,2,1/E:(2,3)(6,7)/CRV:2.3,3.3,6.3,7.3,14.3,17.3/rA:47ONCCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s14;s15;s16;s17s18;s19;s3;s4;s5;s5;s7;s7;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s1;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.917272 0.000000 7.824613 3.181054 0.000000 6.662212 2.576537 2.458571 0.000000 7.022703 2.925878 1.553662 1.555002 0.000000 8.660223 3.848505 1.557758 2.514698 2.431498 0.000000 7.925883 3.421098 2.488690 1.570324 2.469638 1.562944 0.000000 7.158982 2.528827 1.549563 3.186558 2.586252 2.587621 3.313011 0.000000 5.298422 1.482686 3.316450 1.556881 2.595573 3.591062 2.630826 3.327037 0.000000 6.199090 1.486969 2.633472 3.024009 3.143704 3.165687 3.223864 1.548189 2.501571 0.000000 3.801409 1.483034 4.633339 3.884744 4.350980 5.264960 4.723818 3.756250 2.459490 2.494453 0.000000 2.395866 2.524657 5.506048 4.508441 4.861088 6.310921 5.680183 4.814123 3.115296 3.824567 1.544337 0.000000 1.483416 3.891836 6.965151 5.978878 6.396572 7.729265 7.066273 6.124477 4.509530 5.019605 2.566809 1.541300 0.000000 2.481280 4.501050 7.416067 6.890079 7.100091 8.294412 7.868566 6.325257 5.473266 5.309067 3.160503 2.573961 1.524956 0.000000 3.654100 5.096633 8.004508 7.580594 7.895960 8.739909 8.342024 6.773258 6.128580 5.627038 3.697292 3.604805 2.559460 1.414616 0.000000 2.987058 5.065215 7.637781 7.408073 7.330051 8.723227 8.480111 6.540022 6.144521 5.815770 3.974319 3.243685 2.557153 1.419921 2.435722 0.000000 4.820043 6.072736 8.729097 8.630217 8.790345 9.534167 9.318717 7.370176 7.255635 6.370787 4.796396 4.808547 3.862087 2.460000 1.414632 2.816163 0.000000 4.330047 6.043936 8.393629 8.476579 8.284391 9.517859 9.440349 7.156383 7.265881 6.536820 5.009535 4.539622 3.854620 2.457254 2.811803 1.408945 2.432695 0.000000 5.117750 6.513121 8.925960 9.057779 8.986071 9.915794 9.847408 7.563708 7.784451 6.807964 5.381256 5.214170 4.393021 2.868075 2.463935 2.466174 1.416654 1.421982 0.000000 6.592552 7.796654 9.966104 10.342263 10.168518 10.979846 11.052402 8.539155 9.135529 7.911708 6.756869 6.687503 5.912205 4.387277 3.861887 3.857271 2.559667 2.556896 1.519224 0.000000 8.597810 4.144279 1.108306 3.418959 2.203100 2.205266 3.414735 2.156969 4.360666 3.546032 5.556018 6.339491 7.794122 8.146012 8.768498 8.209463 9.390481 8.871035 9.452930 10.397135 0.000000 6.838443 3.426008 3.385688 1.107208 2.198156 3.324753 2.197179 4.259773 2.139443 4.087946 4.562168 4.920486 6.354314 7.431797 8.208776 7.965124 9.343542 9.127237 9.781778 11.122741 4.211748 0.000000 6.257836 2.708110 2.224340 2.220286 1.104168 3.418778 3.429258 2.741507 2.686619 3.230036 3.964637 4.210987 5.736796 6.390866 7.311210 6.479302 8.181144 7.445817 8.260747 9.451338 2.710133 2.753337 0.000000 7.822716 4.007965 2.188228 2.193004 1.107910 2.799734 2.909988 3.511169 3.490931 4.222686 5.405363 5.786640 7.327763 8.088179 8.945183 8.257126 9.848474 9.226758 9.996198 11.169766 2.423564 2.384238 1.794150 0.000000 8.675127 4.424699 3.325406 2.216746 3.129398 2.211159 1.105651 4.354007 3.418483 4.326722 5.679001 6.531355 7.909393 8.814836 9.312308 9.453337 10.339064 10.463841 10.894916 12.125500 4.082450 2.329459 4.146157 3.217732 0.000000 7.784674 3.335282 3.170130 2.216489 3.321969 2.222610 1.106415 3.546763 2.643195 3.028767 4.423114 5.551415 6.800470 7.573410 7.883229 8.332639 8.865742 9.265122 9.528960 10.730925 4.172139 2.866240 4.134260 3.936334 1.772817 0.000000 9.093330 4.183803 2.221812 3.375058 3.393346 1.106562 2.232809 2.688866 4.155473 3.159229 5.476789 6.706637 8.025655 8.456769 8.731949 8.935344 9.431659 9.619542 9.868488 10.848750 2.756443 4.258906 4.270851 3.870965 2.884591 2.403480 0.000000 9.569184 4.857543 2.193896 3.158771 2.895543 1.106468 2.203489 3.484148 4.469257 4.246431 6.302830 7.258673 8.715823 9.317234 9.813022 9.690696 10.604449 10.490513 10.939876 11.986271 2.384890 3.714051 3.944992 2.835059 2.347997 3.017040 1.778839 0.000000 6.790777 2.732000 2.178137 3.746395 2.861312 3.533032 4.211924 1.107738 3.741602 2.155233 3.774924 4.577597 5.852933 5.921740 6.494502 5.912537 7.003551 6.468159 7.005552 7.942563 2.457472 4.734482 2.597313 3.739160 5.227827 4.523046 3.747131 4.313224 0.000000 8.052681 3.459015 2.172505 4.092494 3.528153 2.837408 3.858776 1.110952 4.285292 2.167127 4.539558 5.722287 6.926158 6.966258 7.242323 7.169778 7.686768 7.619092 7.878715 8.708938 2.461079 5.175374 3.791924 4.329764 4.849833 3.974747 2.531879 3.640565 1.787621 0.000000 4.600286 2.093501 4.094928 2.171087 3.042316 4.520153 3.515909 4.163119 1.106156 3.415825 2.642747 2.701185 4.083428 5.242636 6.082083 5.873068 7.292812 7.115641 7.769457 9.187399 5.045453 2.283322 2.849343 3.781990 4.130216 3.633652 5.189464 5.295523 4.355503 5.196261 0.000000 5.601624 2.156752 4.032926 2.183690 3.514938 3.922504 2.712270 3.985415 1.123759 2.895600 2.735408 3.560247 4.723976 5.738504 6.198247 6.619077 7.378258 7.731407 8.091107 9.452536 5.128516 2.600328 3.772497 4.343039 3.374938 2.313390 4.310749 4.817052 4.568588 4.784929 1.786909 0.000000 6.848229 2.168558 2.916866 3.032266 3.523788 2.855020 2.742466 2.200150 2.653278 1.116813 3.073319 4.503821 5.628291 6.015721 6.180504 6.690552 6.966959 7.421492 7.564848 8.660806 3.899691 4.062012 3.899058 4.516574 3.790523 2.239546 2.635605 3.955812 3.091234 2.516673 3.714575 2.647694 0.000000 6.126693 2.108601 3.544875 4.106843 4.155422 4.129402 4.284778 2.155782 3.383369 1.106457 2.495677 3.884496 4.823451 4.812334 4.937166 5.302551 5.516673 5.845173 5.958836 6.977404 4.308518 5.148132 4.084791 5.237189 5.382712 3.963553 3.931842 5.199053 2.458380 2.422449 4.180665 3.670814 1.776432 0.000000 4.069725 2.167194 5.231835 4.186066 4.976286 5.569157 4.817907 4.426803 2.684436 2.969629 1.123847 2.185435 2.788271 3.513250 3.754073 4.605730 4.952489 5.621323 5.790995 7.171602 6.240887 4.781865 4.770808 6.008122 5.692104 4.292761 5.688753 6.623234 4.655662 5.111007 2.921954 2.476773 3.163755 2.965390 0.000000 4.145321 2.104462 4.915283 4.672302 4.913961 5.647230 5.363047 3.741609 3.389127 2.557118 1.105704 2.162998 2.780548 2.791302 3.107717 3.498534 3.986754 4.295758 4.525312 5.817980 5.734946 5.470408 4.484295 6.002229 6.392459 5.028161 5.702500 6.712278 3.631711 4.339291 3.686387 3.670407 3.254035 2.082465 1.789256 0.000000 2.682934 2.745056 5.309612 4.650651 4.646156 6.347755 5.923822 4.627767 3.495823 3.961197 2.173304 1.105249 2.177868 2.794027 4.006317 2.946031 5.006310 4.202742 5.110000 6.513927 5.994547 5.089991 3.804894 5.517391 6.800975 5.968911 6.807777 7.235530 4.156046 5.563538 3.069286 4.201778 4.833317 4.019004 3.098134 2.507496 0.000000 2.495502 2.823644 5.638813 4.196065 4.739923 6.320468 5.477542 5.231214 2.851630 4.275799 2.198908 1.105437 2.141756 3.485381 4.510150 4.167030 5.791512 5.523632 6.240019 7.731202 6.512280 4.369849 4.156756 5.549050 6.188700 5.409404 6.841261 7.194109 5.100334 6.220647 2.108459 3.249906 4.815697 4.572006 2.551038 3.093462 1.781682 0.000000 2.130028 4.162908 7.336614 6.152766 6.807799 7.898941 7.096089 6.510490 4.610787 5.223990 2.763336 2.173280 1.113772 2.155000 2.620521 3.450662 4.030688 4.607480 4.865248 6.358824 8.255536 6.496925 6.294575 7.757228 7.889813 6.680611 8.125855 8.911468 6.411673 7.262137 4.257763 4.554402 5.630287 5.029333 2.514479 3.068261 3.090073 2.510600 0.000000 0.991514 5.779954 8.736863 7.619762 7.987525 9.571128 8.844221 7.989900 6.221539 6.990751 4.558338 3.267039 2.026787 2.576502 3.559346 3.035227 4.608660 4.210468 4.899792 6.314930 9.504289 7.808497 7.215650 8.802875 9.604421 8.647354 9.955517 10.503163 7.599479 8.834369 5.557760 6.456146 7.626583 6.811040 4.734591 4.760299 3.545627 3.450182 2.456319 0.000000 3.947007 5.124785 8.127171 7.504178 8.022793 8.678970 8.151092 6.944770 6.003456 5.635224 3.685768 3.793524 2.764457 2.176544 1.097718 3.433019 2.177863 3.909477 3.452849 4.736334 8.981318 8.102108 7.558838 9.083804 9.073304 7.573112 8.623357 9.769038 6.836661 7.396045 6.007669 5.874004 6.002309 4.994372 3.409884 3.253410 4.449261 4.555635 2.363989 3.873677 0.000000 2.758661 5.063251 7.469269 7.184546 6.996531 8.645569 8.395860 6.532551 6.025231 5.963469 4.160826 3.149454 2.748816 2.174372 3.427050 1.095915 3.912046 2.178749 3.458349 4.734631 7.983020 7.649541 6.053320 7.833211 9.323829 8.381176 8.984127 9.545719 5.819407 7.268415 5.616414 6.634255 6.904401 5.620004 4.923171 3.891882 2.571487 3.919521 3.806292 2.962006 4.336359 0.000000 5.748306 6.746175 9.351078 9.292892 9.524126 10.046788 9.843487 7.944581 7.917172 6.891989 5.483587 5.681584 4.735355 3.448544 2.177053 3.912929 1.096799 3.429754 2.175740 2.765299 10.029111 10.040969 8.995876 10.605808 10.860600 9.295555 9.837888 11.133269 7.671380 8.147999 8.043350 7.924656 7.367124 5.968649 5.482418 4.646603 5.975952 6.638934 4.708021 5.491754 2.500545 5.008795 0.000000 5.008822 6.702490 8.788100 9.040163 8.680230 10.021173 10.050684 7.589344 7.937067 7.165668 5.816299 5.275808 4.728081 3.447691 3.909238 2.171974 3.428417 1.097457 2.179311 2.755807 9.148384 9.683020 7.776449 9.559461 11.074501 9.968573 10.158769 10.941081 6.782490 8.034607 7.758774 8.507103 8.122078 6.503597 6.535045 5.116247 4.748323 6.222417 5.575827 4.892338 5.006912 2.505080 4.338786 0.000000 6.859654 8.599868 10.801483 11.118639 10.912214 11.875227 11.920320 9.419178 9.900147 8.824109 7.532436 7.274032 6.398685 4.899882 4.522898 4.203675 3.310465 2.863038 2.181265 1.106177 11.208096 11.847016 10.128250 11.881231 12.982015 11.638434 11.801775 12.867025 8.758266 9.643766 9.856231 10.254902 9.614157 7.936154 7.972139 6.660438 7.041011 8.270859 6.895674 6.469385 5.429228 4.956468 3.561961 2.780600 0.000000 7.192654 8.250761 10.464838 10.821313 10.747845 11.367348 11.419739 8.992860 9.578574 8.269032 7.165350 7.243079 6.405169 4.904483 4.078940 4.646040 2.667052 3.475732 2.180772 1.103555 10.940478 11.629203 10.107039 11.784631 12.491326 11.002792 11.146183 12.400215 8.501113 9.082032 9.699138 9.783590 8.910193 7.276013 7.437563 6.201114 7.205968 8.282494 6.682947 6.876236 4.759220 5.613724 2.410687 3.826217 1.785313 0.000000 7.129327 7.773029 9.635257 10.268488 9.951630 10.703779 10.930372 8.191177 9.180422 7.742764 6.904484 6.944694 6.391982 4.894738 4.497394 4.224656 3.277275 2.897732 2.179661 1.106576 9.964306 11.104403 9.242680 10.927060 12.022048 10.668873 10.544749 11.670545 7.539083 8.273605 9.306321 9.575287 8.535684 6.790051 7.429402 5.905169 6.650303 8.022835 6.926103 6.973476 5.395000 4.993151 3.511169 2.848692 1.778703 1.784392 0.000000 C18H27NO 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 0 246.19869999999986 AuxInfo=1/0/N:20,17,18,6,7,15,16,8,12,10,11,5,9,19,3,4,14,13,2,1/E:(2,3)(6,7)/CRV:2.3,3.3,6.3,7.3,14.3,17.3/rA:47ONCCCCCCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s4s6;s3;s2s4;s2s8;s2;s11;s1s12;s13;s14;s14;s15;s16;s17s18;s19;s3;s4;s5;s5;s7;s7;s6;s6;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s1;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6532242 0.1379369 0.1245941 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= 15225 NPrTT= 75967 LenC2= 13078 LenP2D= 41010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.79D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 248 248 248 248 248 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -830.531014967594 -830.680312282313 -0.149297314718 -830.919194453706 -0.238882171393 -830.928444595297 -0.009250141591 -830.934745805061 -0.006301209764 -830.935285924708 -0.000540119647 -830.935332193986 -0.000046269278 -830.935340647829 -0.000008453843 -830.935396369218 -0.000055721389 -830.935400372928 -0.000004003709 -830.935399340476 0.000001032452 -830.935400662514 -0.000001322038 -830.935400672448 -0.000000009934 -830.935400672908 -0.000000000460 -830.935400673004 -0.000000000095 -830.935400673031 -0.000000000028 -830.935400673 16 8.264936678323e+02 -5.018323917501e+03 1.817591585582e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215668 IEndB= 215668 NGot= 402653184 MDV= 402518927 LenX= 402518927 LenY= 402453970 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652456 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= 740000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 2.54D+02 5.94D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 4.29D+01 1.29D+00. 141 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.24D-01 3.92D-02. 141 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.86D-05 4.27D-04. 65 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 3.28D-09 6.14D-06. 3 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 4.30D-13 6.40D-08. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 4.34D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 634 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.519 25.940 190.292 -1.095 -0.514 175.369 313.431 61.006 326.692 -1.402 3.120 345.771 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5976.700S Wed Mar 7 21:12:39 2018 -18.75290 -13.97388 -9.94988 -9.91702 -9.90976 -9.90939 -9.90617 -9.90585 -9.90440 -9.90394 -9.90339 -9.90301 -9.89387 -9.88886 -9.88520 -9.88290 -9.87860 -9.87766 -9.87667 -9.87215 -0.91929 -0.82475 -0.77944 -0.74627 -0.71686 -0.68786 -0.68270 -0.67358 -0.63836 -0.62665 -0.61113 -0.59136 -0.57289 -0.55050 -0.53384 -0.51242 -0.50441 -0.47126 -0.46931 -0.45854 -0.44341 -0.43193 -0.41991 -0.41060 -0.40336 -0.39868 -0.39141 -0.38478 -0.37473 -0.37385 -0.37118 -0.35885 -0.35317 -0.34936 -0.33974 -0.33569 -0.32818 -0.31723 -0.31344 -0.30595 -0.30384 -0.29808 -0.29422 -0.28391 -0.27616 -0.27048 -0.26902 -0.26322 -0.26156 -0.25346 -0.24825 -0.22762 -0.22317 -0.20615 -0.14801 -0.03965 -0.03862 0.05558 0.07590 0.08444 0.08994 0.09170 0.09732 0.09976 0.10634 0.10813 0.11578 0.11992 0.12467 0.12741 0.13200 0.13368 0.13666 0.14236 0.14514 0.14837 0.15303 0.15713 0.16248 0.16628 0.17294 0.17395 0.17832 0.17943 0.18404 0.18702 0.19134 0.19652 0.20156 0.20532 0.21010 0.21621 0.22380 0.23212 0.23469 0.23783 0.24573 0.24847 0.25608 0.25870 0.27218 0.27432 0.27758 0.28263 0.28672 0.29115 0.29792 0.31038 0.31688 0.32291 0.32506 0.32912 0.33744 0.34105 0.34875 0.34958 0.35685 0.35968 0.37203 0.37515 0.37879 0.38191 0.38729 0.39119 0.39881 0.40159 0.40656 0.41117 0.41994 0.42720 0.43168 0.44008 0.44588 0.45247 0.45755 0.46276 0.46345 0.47394 0.48359 0.48876 0.49622 0.50120 0.50868 0.51883 0.52114 0.53628 0.54618 0.56151 0.57314 0.57424 0.60016 0.61375 0.62617 0.63427 0.64439 0.65860 0.66537 0.69615 0.70343 0.73436 0.74640 0.76069 0.77603 0.81352 0.81949 0.85615 0.87342 0.88518 0.89235 0.91130 0.92068 0.94014 0.94986 0.95555 0.96367 0.97784 0.98807 0.99985 1.00942 1.03158 1.03327 1.04201 1.05033 1.06134 1.06759 1.07440 1.08275 1.09751 1.10461 1.10912 1.13169 1.13732 1.14966 1.16270 1.17184 1.18494 1.19414 1.21638 1.22539 1.24554 1.25188 1.27355 1.29219 1.30586 1.35244 1.35671 1.38274 1.40989 1.45508 1.46457 1.48857 1.54247 1.62902 1.73887 22.32223 22.47195 22.52493 22.55836 22.57252 22.58071 22.60121 22.62343 22.64144 22.65228 22.66874 22.68179 22.68619 22.69337 22.70385 22.71248 22.71783 22.78865 31.57007 41.53075 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 O 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 -0.444370 -0.080548 -0.074064 -0.106934 -0.449764 -0.452985 -0.493891 -0.414738 -0.410047 -0.364658 -0.340300 -0.422375 -0.239244 0.434840 -0.439449 -0.382475 -0.416469 -0.356390 0.436689 -0.806361 0.208922 0.206846 0.228099 0.187963 0.224967 0.204656 0.198633 0.211501 0.195784 0.179198 0.210860 0.176737 0.194645 0.191822 0.156957 0.223351 0.231507 0.228948 0.187346 0.337529 0.232262 0.261519 0.229221 0.228516 0.230039 0.223711 0.231995 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 O N C C C C C C C C C C C C C C C C C C -0.106841 -0.080548 0.134858 0.099913 -0.033703 -0.042851 -0.064268 -0.039756 -0.022450 0.021809 0.040008 0.038080 -0.051898 0.434840 -0.207186 -0.120956 -0.187249 -0.127874 0.436689 -0.120615 0.00000 -5.21015230e-01 -5.40226923e-01 -5.45634000e-01 2.25518969e+02 2.59396741e+01 1.90291737e+02 -1.09491429e+00 -5.14267901e-01 1.75369283e+02 -15.5959 -4.8849 -0.0008 -0.0008 -0.0007 4.0084 14.4912 23.9485 35.5045 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.2144 23.2051 34.6673 38.4679 42.8723 78.6753 116.5160 122.2025 132.6654 161.7066 179.9984 204.5929 243.9088 265.3536 305.3268 316.1885 336.8560 344.7295 355.8200 369.6522 379.6352 396.3852 407.0061 424.7314 465.5352 488.1636 548.1789 567.9489 582.7541 636.9981 660.6723 711.4272 733.0670 740.5304 755.2336 772.9672 791.3765 803.0977 807.8653 827.9933 831.4054 853.8475 877.3405 884.4219 919.8185 948.5975 953.5402 963.2189 970.0958 978.3319 985.7467 988.2019 1004.8722 1014.2146 1020.5835 1028.0512 1045.0734 1047.3643 1052.3924 1080.6200 1095.9367 1114.3818 1120.7199 1123.5778 1139.8952 1164.4610 1168.7072 1177.9658 1187.6695 1200.8446 1209.2819 1211.7302 1221.4486 1226.0754 1241.4726 1257.6435 1270.9092 1275.7742 1282.3991 1290.2577 1301.8941 1307.3454 1313.6361 1320.7818 1329.5452 1333.7502 1335.8454 1354.0051 1360.0318 1363.5902 1379.8759 1385.5540 1396.5794 1397.3904 1407.8370 1445.0827 1454.7788 1459.6377 1465.4599 1469.5769 1470.5365 1473.0950 1475.6023 1481.4574 1493.1886 1505.9236 1584.7768 1623.3131 2808.3286 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