Gaussian 09 GINC-KIMIK2079 CBGUSER 000199024 EM64L-G09RevD.01 2-Nov-2017 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 250.18739999999985 1 1 AuxInfo=1/0/N:12,13,18,11,9,10,20,19,17,16,5,6,7,8,15,14,4,3,1,2/E:(1,2)(5,6)(12,13)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,18.4/rA:48OON4CCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s1s4;s2s4;s3;s3;s3;s9;s10;s2;s14;s14;s15;s15;s16;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14136.inp" -scrdir="/scratch/" chk=000199024.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 000199024 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 (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 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 6 7 8 14 5 9 10 11 5 6 7 8 21 22 23 24 25 26 27 28 12 29 30 13 31 32 33 34 35 36 37 38 39 40 41 15 16 17 18 19 42 20 43 44 45 46 20 47 48 1.4671 1.4703 1.4516 1.407 1.537 1.5441 1.5428 1.5098 1.5332 1.5591 1.567 1.528 1.1224 1.1224 1.0977 1.0951 1.0945 1.0981 1.107 1.1079 1.5163 1.1185 1.1165 1.515 1.1273 1.1159 1.1088 1.1055 1.1066 1.1009 1.0989 1.1063 1.1071 1.0985 1.0985 1.4068 1.3987 1.4047 1.49 1.3966 1.0853 1.3966 1.0919 1.0972 1.1016 1.1008 1.4002 1.0909 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 5 5 5 9 9 10 5 5 5 6 6 7 3 3 3 4 4 21 1 1 1 4 4 23 1 1 1 4 4 25 2 2 2 4 4 27 3 3 3 12 12 29 3 3 3 13 13 31 3 3 3 33 33 34 9 9 9 36 36 37 10 10 10 39 39 40 2 2 15 14 14 17 14 14 19 15 15 20 15 15 15 44 44 45 16 16 20 17 17 19 1 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 18 18 18 19 19 19 20 20 20 7 14 9 10 11 10 11 11 6 7 8 7 8 8 4 21 22 21 22 22 4 23 24 23 24 24 4 25 26 25 26 26 4 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 15 16 16 17 18 18 19 42 42 20 43 43 44 45 46 45 46 46 20 47 47 19 48 48 91.9094 115.5794 108.4547 109.0239 111.7887 107.9578 109.482 110.0418 116.1667 110.4705 114.6823 84.969 113.6346 113.3796 118.7365 108.2213 108.0534 107.7377 107.0513 106.4169 91.7536 109.0433 108.8834 116.5773 117.2878 111.0924 91.3151 109.3084 109.5502 117.8015 116.0055 110.7966 105.0418 107.6003 110.5678 112.3813 112.1069 109.0014 113.7839 108.2125 108.1169 109.9565 110.2933 106.1694 113.9154 108.8667 108.2116 110.1384 110.3464 104.9561 111.2205 111.6842 111.4671 108.0413 107.2109 106.9886 113.5765 113.5258 110.1167 107.7941 105.7288 105.5071 109.6556 113.9796 113.567 105.6811 105.3215 107.9973 115.9773 120.9223 122.9664 117.1606 121.9566 120.8816 118.3661 121.2323 120.4005 120.8613 119.4022 119.735 112.2449 111.3948 111.1701 107.3638 107.7264 106.671 120.1229 119.9098 119.9673 120.5155 119.7193 119.765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 6 14 14 14 8 8 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 2 2 16 16 2 2 15 15 14 14 18 18 14 14 14 17 17 17 14 14 42 42 15 15 43 43 16 16 47 47 1 1 1 1 1 1 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 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 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 6 6 6 7 7 7 8 8 8 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 23 24 4 25 26 4 27 28 15 16 4 21 22 4 21 22 4 21 22 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 33 34 35 33 34 35 33 34 35 3 21 22 3 21 22 3 21 22 1 23 24 1 23 24 1 23 24 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 17 18 17 18 19 42 19 42 20 43 20 43 44 45 46 44 45 46 20 47 20 47 19 48 19 48 17 48 17 48 -1.7954 117.1579 -121.4809 1.7861 121.9437 -116.4794 150.1903 -89.8831 29.0553 -132.1836 51.9025 150.4298 27.3165 -87.5341 -92.2558 144.6309 29.7803 29.6298 -93.4835 151.6659 -64.4529 173.0226 58.4337 177.5523 55.0278 -59.5612 57.7643 -64.7602 -179.3492 177.2111 53.875 -59.6747 -65.1601 171.5037 57.954 54.274 -69.0622 177.3881 -67.7754 53.0167 172.6362 172.0241 -67.1838 52.4356 53.523 174.3151 -66.0654 -79.2371 44.1157 158.2251 -173.7752 -50.4224 63.687 56.6031 179.9559 -65.9347 -108.6694 138.9769 3.6726 1.6902 -110.6634 114.0322 115.0376 2.6839 -132.6204 114.3964 1.6903 -133.045 -1.6861 -114.3922 110.8725 -115.2889 132.005 -2.7303 41.2952 -75.4017 161.4146 178.2548 61.5579 -61.6258 -86.8749 156.4282 33.2445 54.0978 -69.5195 172.4464 175.6582 52.0409 -65.9932 -67.5888 168.7939 50.7598 174.0732 55.8445 -68.4158 -63.2845 178.4868 54.2265 52.13 -66.0987 169.641 -174.7979 4.8249 1.0238 -179.3534 175.0442 -4.5774 -0.577 179.8014 -0.8337 179.6256 179.5393 -0.0015 9.7587 130.1926 -110.9824 -170.6324 -50.1984 68.6265 -0.0786 179.9761 179.5462 -0.3991 0.2298 -179.6014 179.769 -0.0621 0.2454 -179.9236 -179.8093 0.0217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 288 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77532 LenC2= 14122 LenP2D= 44585. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.63D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00069 0.00312 0.00352 0.00388 0.00493 0.00560 0.00587 0.00589 0.00716 0.01351 0.01526 0.01727 0.02014 0.02074 0.02086 0.02106 0.02111 0.02121 0.02146 0.02206 0.02717 0.02824 0.03652 0.03665 0.03851 0.04607 0.04739 0.04755 0.04882 0.05087 0.05110 0.05178 0.05341 0.05397 0.05703 0.05812 0.05858 0.05928 0.05954 0.05985 0.06103 0.06566 0.07013 0.07191 0.07296 0.07783 0.08095 0.08772 0.08948 0.09343 0.09516 0.10311 0.10579 0.10916 0.11106 0.12563 0.12757 0.13494 0.13712 0.14867 0.15405 0.15860 0.15908 0.15987 0.15993 0.15999 0.16001 0.16008 0.16012 0.16025 0.16043 0.16092 0.16103 0.16130 0.16151 0.16406 0.17015 0.20997 0.21531 0.21999 0.22406 0.24028 0.24398 0.24582 0.24633 0.25257 0.25571 0.26169 0.27127 0.27314 0.28461 0.28845 0.29745 0.30217 0.30554 0.31006 0.31181 0.31352 0.31591 0.31803 0.31876 0.31994 0.32101 0.32682 0.32821 0.32878 0.32903 0.32980 0.33080 0.33155 0.33339 0.33519 0.33600 0.33711 0.33749 0.33856 0.33906 0.33924 0.33961 0.33991 0.34066 0.34202 0.34274 0.34354 0.34621 0.34632 0.34715 0.35443 0.38151 0.41486 0.41786 0.42127 0.44565 0.45444 0.45731 0.46374 0.46478 RFO step: Lambda=-9.95210122D-08. 1 2 3 0.00110843 0.00000118 0.00000000 0.00000164 0.00000119 0.00000119 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 A90 A91 A92 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 2.83771 2.85137 2.76052 2.70439 2.94827 2.94744 2.95559 2.87147 2.91561 2.96492 2.97580 2.90326 2.08331 2.08618 2.08858 2.09258 2.09063 2.08244 2.10265 2.09419 2.89681 2.08333 2.08633 2.89447 2.07971 2.08768 2.07657 2.07499 2.07724 2.08564 2.08248 2.08699 2.08725 2.08611 2.08344 2.68666 2.66824 2.67317 2.86481 2.67274 2.06765 2.67384 2.07088 2.08946 2.08289 2.09212 2.66471 2.06876 2.06787 1.57625 2.05356 1.87885 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2.13256 2.04476 2.11230 2.12605 2.07936 2.12459 2.07919 2.12459 2.06979 2.08878 1.94315 1.93393 1.94956 1.88637 1.86473 1.88303 2.09547 2.08647 2.10124 2.08963 2.09471 2.09883 0.14217 2.22791 -1.91547 -0.14162 1.91842 -2.20786 3.01152 -1.12683 0.94703 -3.07536 0.07157 2.74050 0.60852 -1.39638 -1.52080 2.63040 0.62551 0.62697 -1.50501 2.77328 -1.30949 2.83431 0.83712 2.93844 0.79906 -1.19814 0.82645 -1.31294 2.97306 2.91632 0.74060 -1.23408 -1.34128 2.76619 0.79150 0.75850 -1.41723 2.89128 -1.21013 0.89258 2.98242 2.98341 -1.19707 0.89277 0.91159 3.01430 -1.17904 -1.37713 0.73695 2.79008 -3.04124 -0.92715 1.12597 1.03120 -3.13790 -1.08478 -2.04709 2.22979 -0.05456 -0.13658 -2.14288 1.85595 1.79251 -0.21379 -2.49815 2.20045 0.20632 -2.07377 0.13590 -1.85823 2.14486 -1.81178 2.47727 0.19718 0.86704 -1.25233 2.95564 -2.96310 1.20071 -0.87450 -1.33112 2.83268 0.75748 1.01071 -1.16470 3.06594 3.10900 0.93359 -1.11896 -1.08235 3.02543 0.97288 3.07406 1.01836 -1.16215 -1.08182 -3.13752 0.96516 0.99930 -1.05640 3.04627 -3.13297 0.02129 0.00333 -3.12560 3.13491 -0.01676 -0.00096 3.13055 -0.00247 -3.13608 3.12635 -0.00726 1.03393 3.13393 -1.04919 -2.09440 0.00559 2.10566 -0.00237 3.13514 -3.13415 0.00336 -0.00072 -3.13610 3.13280 -0.00258 0.00320 3.13856 -3.13428 0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.007161 0.001108 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.125806e-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 3 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 20 6 7 8 14 5 9 10 11 5 6 7 8 21 22 23 24 25 26 27 28 12 29 30 13 31 32 33 34 35 36 37 38 39 40 41 15 16 17 18 19 42 20 43 44 45 46 20 47 48 1.5017 1.5089 1.4608 1.4311 1.5602 1.5597 1.564 1.5195 1.5429 1.569 1.5747 1.5363 1.1024 1.104 1.1052 1.1073 1.1063 1.102 1.1127 1.1082 1.5329 1.1025 1.104 1.5317 1.1005 1.1048 1.0989 1.098 1.0992 1.1037 1.102 1.1044 1.1045 1.1039 1.1025 1.4217 1.412 1.4146 1.516 1.4144 1.0942 1.4149 1.0959 1.1057 1.1022 1.1071 1.4101 1.0947 1.0943 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 5 5 5 9 9 10 5 5 5 6 6 7 3 3 3 4 4 21 1 1 1 4 4 23 1 1 1 4 4 25 2 2 2 4 4 27 3 3 3 12 12 29 3 3 3 13 13 31 3 3 3 33 33 34 9 9 9 36 36 37 10 10 10 39 39 40 2 2 15 14 14 17 14 14 19 15 15 20 15 15 15 44 44 45 16 16 20 17 17 19 1 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 18 18 18 19 19 19 20 20 20 7 14 9 10 11 10 11 11 6 7 8 7 8 8 4 21 22 21 22 22 4 23 24 23 24 24 4 25 26 25 26 26 4 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 15 16 16 17 18 18 19 42 42 20 43 43 44 45 46 45 46 46 20 47 47 19 48 48 90.3125 117.6604 107.6502 108.4968 112.0729 107.319 110.0109 111.1126 118.1744 109.2642 116.9022 85.5311 111.7353 110.6914 120.2975 105.7173 105.1804 107.8055 108.7405 108.6522 91.7588 111.3001 110.9191 116.5948 115.1945 109.8252 91.2633 111.1701 111.8837 115.4693 115.658 110.1214 107.0394 110.33 110.7879 112.6396 108.6374 107.4254 115.9011 105.8629 105.2213 110.2767 110.9724 108.1863 115.512 106.4677 104.7218 111.7192 110.8401 107.0025 109.4881 109.4718 109.149 109.8514 109.446 109.4187 113.575 112.8931 107.473 108.9365 106.6805 106.8698 107.2257 113.8202 113.045 106.7203 106.6724 108.905 114.8993 122.9144 122.1856 117.1553 121.0403 121.8003 119.1415 121.7268 119.1291 121.7313 118.5894 119.6777 111.3317 110.8028 111.707 108.0676 106.8465 107.8977 120.06 119.5431 120.3965 119.7258 120.0173 120.2559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 6 14 14 14 8 8 9 9 9 10 10 10 11 11 11 5 5 5 10 10 10 11 11 11 5 5 5 9 9 9 11 11 11 5 5 5 9 9 9 10 10 10 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 2 2 16 16 2 2 15 15 14 14 18 18 14 14 14 17 17 17 14 14 42 42 15 15 43 43 16 16 47 1 1 1 1 1 1 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 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 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 6 6 6 7 7 7 8 8 8 14 14 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 23 24 4 25 26 4 27 28 15 16 4 21 22 4 21 22 4 21 22 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 33 34 35 33 34 35 33 34 35 3 21 22 3 21 22 3 21 22 1 23 24 1 23 24 1 23 24 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 17 18 17 18 19 42 19 42 20 43 20 43 44 45 46 44 45 46 20 47 20 47 19 48 19 48 17 48 17 8.2313 127.7495 -109.6528 -8.1992 109.8222 -126.5971 172.5521 -64.5662 54.2662 -176.2226 4.0682 157.0239 34.86 -80.0133 -87.1361 150.6999 35.8266 35.924 -86.2399 158.8868 -75.0149 162.4041 47.9743 168.3725 45.7916 -68.6383 47.3673 -75.2136 170.3566 167.0953 42.4393 -70.6983 -76.8503 158.4937 45.3561 43.4576 -81.1984 165.664 -69.366 51.111 170.8509 170.9057 -68.6173 51.1226 52.2048 172.6819 -67.5783 -78.8807 42.263 159.8879 -174.2493 -53.1056 64.5194 59.0927 -179.7636 -62.1386 -117.3934 127.6584 -3.2375 -7.909 -122.8572 106.2468 102.6015 -12.3468 -143.2427 126.1876 11.9442 -118.713 7.8691 -106.3743 122.9685 -103.6949 142.0617 11.4045 49.6796 -71.756 169.3568 -169.7641 68.8002 -50.0869 -76.2722 162.2921 43.405 58.0168 -66.6368 175.7713 178.2378 53.5842 -64.0077 -61.8979 173.4486 55.8566 176.1555 58.3719 -66.5661 -61.9604 -179.7441 55.318 57.2767 -60.5069 174.5551 -179.5104 1.2202 0.2012 -179.0682 179.6272 -0.9619 -0.0611 179.3497 -0.1476 -179.6923 179.1158 -0.4289 59.4106 179.7111 -59.9519 -119.8245 0.476 120.813 -0.1391 179.6233 -179.5654 0.197 -0.0442 -179.6812 179.4957 -0.1414 0.1909 179.827 -179.5695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.18739999999985 AuxInfo=1/0/N:12,13,18,11,9,10,20,19,17,16,5,6,7,8,15,14,4,3,1,2/E:(1,2)(5,6)(12,13)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,18.4/rA:48OON4CCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s1s4;s2s4;s3;s3;s3;s9;s10;s2;s14;s14;s15;s15;s16;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.297235 0.000000 4.459815 3.271018 0.000000 2.173300 2.364983 2.641848 0.000000 3.245759 2.729159 1.537050 1.533224 0.000000 1.467070 3.795799 3.439544 1.559147 2.624896 0.000000 1.470349 3.193375 3.982359 1.567017 2.546921 2.111391 0.000000 3.280347 1.451585 3.186512 1.528002 2.577243 2.583782 2.586625 0.000000 5.332136 4.669726 1.544094 3.874542 2.499868 4.453215 4.960538 4.676397 0.000000 5.531272 2.882992 1.542768 3.435283 2.507702 4.565628 4.761473 3.367203 2.496655 0.000000 4.477080 3.849350 1.509766 2.920815 2.522825 3.132853 4.411216 3.262847 2.493711 2.501199 0.000000 5.062937 5.620555 2.563565 4.199627 3.047486 4.291536 5.058366 5.316504 1.516308 3.882224 2.985834 0.000000 6.815175 4.149693 2.563239 4.762604 3.887677 5.683755 6.186782 4.549899 3.049428 1.514957 2.964406 4.433990 0.000000 5.294347 1.407005 4.611162 3.614990 4.125183 4.931906 4.163157 2.418762 5.999698 3.960248 5.097352 7.015255 5.016690 0.000000 5.914276 2.385942 5.479492 4.439076 4.800191 5.837804 4.600601 3.543963 6.707519 4.781945 6.214961 7.738134 5.908300 1.406795 0.000000 6.044569 2.440992 5.312586 4.426034 5.084409 5.506790 5.137049 2.965046 6.780862 4.583329 5.468341 7.806846 5.329041 1.398660 2.465092 0.000000 7.141159 3.661802 6.787532 5.761942 6.189544 7.091001 5.875183 4.722831 8.028791 5.957931 7.447046 9.108921 6.920765 2.399221 1.404666 2.810202 0.000000 5.671265 2.813721 5.381471 4.369375 4.470613 5.824916 4.224923 3.975933 6.378578 4.860967 6.382602 7.323202 6.156308 2.533382 1.489999 3.831814 2.518266 0.000000 7.241063 3.698623 6.654654 5.748073 6.406834 6.819321 6.292597 4.309563 8.088306 5.804352 6.843973 9.163705 6.444492 2.400559 2.828117 1.396560 2.428343 4.318103 0.000000 7.721195 4.167505 7.289366 6.308364 6.871584 7.511557 6.604869 5.028456 8.635790 6.392843 7.715933 9.741373 7.155436 2.763819 2.436440 2.423531 1.396613 3.803502 1.400160 0.000000 3.107316 3.779984 2.168211 2.158489 1.122384 2.742371 2.677704 3.515014 2.481187 3.393531 3.046021 2.499785 4.659250 5.150490 5.706028 6.155658 7.109318 5.173824 7.466266 7.874506 0.000000 3.859719 2.428692 2.165988 2.149350 1.122375 3.521424 2.778469 2.848874 2.963757 2.503134 3.423013 3.762998 3.996405 3.701003 4.099673 4.856578 5.493169 3.562420 6.069622 6.331314 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6.576181 6.150075 6.050221 8.789824 8.219375 5.545136 6.222701 7.859011 9.168119 8.936729 10.011030 10.503824 10.611661 6.421442 7.965330 7.374984 5.010022 0.000000 5.860349 2.791220 5.415748 4.542283 4.541986 6.022447 4.424536 4.141439 6.251799 4.828908 6.562836 7.402014 6.085812 2.880483 2.177228 4.216705 3.291320 1.105697 4.876383 4.509231 5.256432 3.618745 6.572281 6.749904 4.540310 3.873576 4.910354 4.523900 6.800480 5.674240 4.151698 4.430160 6.355392 7.082235 7.340833 7.220874 8.155585 7.999471 5.948071 6.864989 6.645695 4.984241 3.525485 0.000000 7.521581 3.895626 6.341436 5.981663 5.821104 7.508500 6.114044 5.354133 7.097340 5.362893 7.505246 8.428403 6.309158 3.468169 2.167949 4.647955 2.658453 1.102215 4.880896 4.071341 6.626103 4.861070 7.962493 8.219111 6.258064 5.592770 5.874569 5.801459 7.409954 6.501318 4.735801 4.852876 7.269802 8.203435 8.108794 8.437920 9.160413 8.945778 5.860175 7.074952 6.936684 5.621435 2.392276 1.787005 0.000000 6.446295 2.785754 4.592743 4.629748 4.222376 6.194663 5.057021 4.177537 5.329722 3.618302 5.812073 6.692752 4.669505 2.890511 2.182989 4.234210 3.302112 1.107104 4.897170 4.526677 5.067480 3.275117 6.705138 6.782400 5.184352 4.822636 4.609403 4.893637 5.635404 4.791376 3.102766 3.083149 5.686161 6.534116 6.383113 6.775380 7.400092 7.232880 4.374705 5.400496 5.362103 5.005278 3.534778 1.777011 1.786220 0.000000 7.569991 4.664789 7.540888 6.472342 7.339721 7.226212 7.077027 4.942190 9.017393 6.721203 7.583960 10.123767 7.038203 3.428667 3.952913 2.173882 3.439098 5.468728 1.094739 2.179222 8.372345 7.212130 6.796860 8.211213 8.012607 6.511321 4.741956 4.642181 9.229897 9.163858 5.672113 7.246086 6.625879 8.267263 8.131072 10.146262 10.270338 11.073372 6.740372 8.137334 6.710343 2.486761 4.343546 5.948206 5.956829 5.972978 0.000000 8.911567 5.331510 8.422210 7.611309 8.173159 8.712745 8.049559 6.198847 9.713345 7.326455 8.864152 11.011293 7.697313 3.902539 3.456795 3.440132 2.179128 4.739253 2.177331 1.094269 9.217688 7.709083 8.546226 9.678565 8.776593 7.355294 6.224334 6.112291 9.871537 9.604847 6.336418 7.505020 8.084490 9.653134 9.381443 11.082557 11.354399 11.822267 7.119135 8.744093 7.688221 4.335469 2.504945 5.407396 4.749545 5.426805 2.515383 0.000000 0.4775324 0.2029244 0.1709960 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= 249 249 249 250 250 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77532 LenC2= 14046 LenP2D= 44149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.39D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 250 250 250 250 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -867.971821683053 -868.064925282924 -0.093103599871 -868.298899067571 -0.233973784646 -868.321914078892 -0.023015011321 -868.329911327471 -0.007997248579 -868.330966702426 -0.001055374955 -868.330994622076 -0.000027919650 -868.331002244002 -0.000007621926 -868.331392887801 -0.000390643799 -868.331398602647 -0.000005714846 -868.331398129669 0.000000472979 -868.331398751732 -0.000000622064 -868.331398759813 -0.000000008081 -868.331398760363 -0.000000000549 -868.331398760485 -0.000000000123 -868.331398760478 0.000000000008 -868.331398760 16 8.645703024537e+02 -5.399896952014e+03 1.966983197316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218326 IEndB= 218326 NGot= 402653184 MDV= 402517291 LenX= 402517291 LenY= 402451314 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. -3.21222482e+00 -1.78229024e+00 -3.91729260e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007397085 0.026412531 0.002418264 0.001109179 0.005498151 -0.003580592 0.000771924 -0.003025857 -0.002951121 -0.001537918 -0.001865424 0.009213111 0.006448792 0.015588431 -0.020877340 -0.002728335 0.002041611 0.004676192 0.004997170 0.000607309 -0.004024295 -0.002690424 -0.001957475 0.000144728 -0.006860463 -0.011424633 -0.012302564 0.022961770 -0.007687634 0.001416893 -0.009174608 -0.000818584 0.020103343 -0.012950790 0.006169419 -0.001157603 -0.001754718 -0.013756936 0.002219129 0.005043583 -0.003170269 -0.006531535 0.001547753 -0.001530990 0.002255108 -0.000898648 -0.000191145 0.002259426 0.004886425 0.001793697 -0.004382400 -0.003081218 0.006334728 -0.011998662 0.004983068 -0.003703054 0.011345090 0.013026785 -0.003315296 0.002204190 0.008412720 -0.008343991 0.007642095 -0.009202316 -0.003411584 0.008219082 -0.000820322 -0.006217462 0.006341616 -0.006780211 -0.004756662 0.002016163 0.002193540 -0.002765127 -0.008607490 0.006190302 -0.003595718 -0.002849762 0.000006674 0.004191638 0.005533631 -0.003214425 -0.000096126 0.000007817 0.005102528 0.010455582 0.000862689 0.002463759 0.002220558 0.008614838 -0.015395766 0.000975381 -0.008504071 -0.006434298 0.004206937 0.005307656 -0.004369026 -0.001194167 -0.007888031 0.003844339 -0.002748543 -0.004871721 0.002627161 0.001761167 -0.006177012 -0.001142190 0.001058739 -0.000998758 -0.000329750 -0.001162393 0.003013787 0.002824931 -0.002153390 -0.000281298 0.000749608 0.003662048 -0.001063834 -0.001855209 -0.002165267 -0.001770395 -0.000316001 0.000988049 0.003218728 -0.004804655 -0.001660863 0.004969183 0.001474204 0.001013710 -0.002263690 -0.002882530 0.000258381 0.000124193 0.002302395 0.001207867 -0.000654498 -0.000107266 -0.002092730 -0.003261437 0.000773077 -0.000997806 0.002404449 0.001986485 -0.000636808 0.000466710 0.026412531 0.006399079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.352240085897 -868.352286983180 -0.000046897283 -868.352286353326 0.000000629855 -868.352287806277 -0.000001452951 -868.352287901765 -0.000000095488 -868.352287912110 -0.000000010345 -868.352287912627 -0.000000000517 -868.352287912797 -0.000000000170 -868.352287912742 0.000000000055 -868.352287913 9 8.638882541187e+02 -5.342355012411e+03 1.938652272673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218326 IEndB= 218326 NGot= 402653184 MDV= 402517291 LenX= 402517291 LenY= 402451314 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 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 -18.909300 -18.876691 -14.272020 -10.103602 -10.100551 -10.093864 -10.093838 -10.086364 -10.074180 -10.074103 -10.067182 -10.060503 -10.041325 -10.036772 -10.008749 -10.001996 -9.995290 -9.992563 -9.988213 -9.983704 -1.083326 -1.068282 -1.060149 -0.884312 -0.865944 -0.860396 -0.842526 -0.819092 -0.794847 -0.777810 -0.759990 -0.752432 -0.734120 -0.723942 -0.707670 -0.689463 -0.645876 -0.639644 -0.624169 -0.616255 -0.609642 -0.599538 -0.585409 -0.572197 -0.568454 -0.557839 -0.547185 -0.532093 -0.523581 -0.517297 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0.50971 0.24840 0.50978 0.28225 0.51402 0.24330 0.51355 0.24027 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.226029 -0.320469 -0.091755 0.275058 -0.470320 -0.339305 -0.361187 -0.436095 -0.313418 -0.334922 -0.603159 -0.685131 -0.693002 0.264752 0.294650 -0.341718 -0.374646 -0.788089 -0.242274 -0.231871 0.257062 0.296956 0.233444 0.193056 0.216751 0.257908 0.196486 0.271702 0.258918 0.267004 0.326765 0.253077 0.256927 0.269698 0.281080 0.232515 0.250846 0.272009 0.272504 0.227722 0.246911 0.252318 0.247014 0.241522 0.241891 0.207978 0.242682 0.246181 1.00000 -3.68917161e+00 -1.90301509e+00 -7.00288562e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.3769 -4.8370 -1.7800 10.7001 -67.6865 -119.2547 -103.9595 8.5625 7.8188 -2.6199 29.2804 -22.2878 -6.9926 8.5625 7.8188 -2.6199 -37.7408 -81.0185 -18.8229 7.3062 -63.1238 -36.5131 11.1351 -15.1110 -40.6217 -0.3134 -4794.6797 -2075.4435 -1095.9268 107.0362 -70.6786 354.1857 -277.9258 -179.6967 -176.0919 -1307.8713 -991.7420 -539.2678 -69.0648 -32.0140 59.1031 0 -868.3522879 4.329E-9 2.667E-5 21.769272,-16.5704439,-5.1988281,6.3660251,5.8130616,-1.9478603 C01 [X(C17H28N1O2)] -3.3159849 -2.0158432 -0.8187182 @ 0.000012005 -0.000063652 -0.000034158 0.000031907 -0.000014208 -0.000061145 -0.000061566 -0.000067980 -0.000077990 0.000030548 -0.000052527 -0.000011291 0.000048318 0.000094138 0.000004975 -0.000010123 0.000068415 0.000010840 -0.000031036 0.000061829 0.000067977 -0.000065286 0.000009015 0.000042365 0.000085635 0.000010899 0.000057162 0.000018561 0.000014085 -0.000010825 -0.000026904 -0.000004019 0.000066591 -0.000040444 -0.000014369 -0.000011447 0.000014056 -0.000033861 0.000004901 -0.000015478 0.000019614 0.000061602 0.000061245 -0.000028779 -0.000052657 -0.000016574 0.000009932 -0.000017210 -0.000039017 0.000009003 -0.000015760 0.000009827 0.000036906 0.000018793 0.000019280 -0.000007685 -0.000017539 0.000001995 0.000008159 0.000021054 -0.000000484 -0.000018631 0.000012757 -0.000006938 0.000003162 -0.000004059 0.000002182 -0.000011441 0.000003837 -0.000001204 -0.000013034 -0.000000591 -0.000003027 -0.000001982 -0.000000339 -0.000001829 -0.000007188 0.000003713 0.000015176 -0.000011272 0.000001338 0.000004279 -0.000009662 -0.000009292 -0.000003932 0.000001438 0.000003578 -0.000014934 -0.000008758 -0.000011328 -0.000003762 0.000009598 0.000001291 0.000000344 -0.000002265 -0.000005114 0.000003267 0.000000285 -0.000011159 -0.000001528 -0.000002966 -0.000006871 0.000002804 -0.000001413 -0.000004984 0.000002554 0.000010217 0.000019533 0.000001244 -0.000006625 0.000007527 0.000010330 0.000016042 0.000003954 -0.000003350 0.000005709 -0.000010579 -0.000005079 0.000006692 -0.000006109 -0.000000980 0.000003221 -0.000007257 0.000008936 -0.000013715 0.000000472 0.000001408 0.000006801 -0.000006090 -0.000013740 0.000004546 0.000001413 -0.000010986 -0.000000390 0.000001671 -0.000014357 -0.000005693 -0.000010172 0.000006085 -0.000007588 -0.000006404 0.000000569 -0.000000004 -0.000006974 250.18739999999985 AuxInfo=1/0/N:12,13,18,11,9,10,20,19,17,16,5,6,7,8,15,14,4,3,1,2/E:(1,2)(5,6)(12,13)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,18.4/rA:48OON4CCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s1s4;s2s4;s3;s3;s3;s9;s10;s2;s14;s14;s15;s15;s16;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000199024 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H28NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 1 1 AuxInfo=1/0/N:12,13,18,11,9,10,20,19,17,16,5,6,7,8,15,14,4,3,1,2/E:(1,2)(5,6)(12,13)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,18.4/rA:48OON4CCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s1s4;s2s4;s3;s3;s3;s9;s10;s2;s14;s14;s15;s15;s16;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15292.inp" -scrdir="/scratch/" chk=000199024-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 000199024 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 (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| 0.000422 0.000092 0.101739 0.024952 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.405133e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1671.4622117389 256 592 256 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 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 0 250.18739999999985 AuxInfo=1/0/N:12,13,18,11,9,10,20,19,17,16,5,6,7,8,15,14,4,3,1,2/E:(1,2)(5,6)(12,13)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,18.4/rA:48OON4CCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s1s4;s2s4;s3;s3;s3;s9;s10;s2;s14;s14;s15;s15;s16;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.156824 0.000000 4.631134 3.593133 0.000000 2.204823 2.410305 2.691341 0.000000 3.387219 2.906171 1.560159 1.542877 0.000000 1.501651 3.815789 3.526818 1.568969 2.669842 0.000000 1.508881 3.082009 4.016080 1.574724 2.542320 2.134571 0.000000 3.161321 1.460804 3.308626 1.536339 2.624091 2.570464 2.559246 0.000000 5.609490 4.932834 1.559716 3.941274 2.518422 4.626930 4.988759 4.792971 0.000000 5.612608 3.196086 1.564032 3.436974 2.535463 4.588715 4.765630 3.411323 2.516211 0.000000 4.649294 4.276041 1.519518 3.030640 2.554362 3.245871 4.501188 3.515525 2.522634 2.543074 0.000000 5.605735 5.996355 2.621331 4.447227 3.217834 4.663996 5.306548 5.583387 1.532923 3.927705 2.971828 0.000000 6.853875 4.400896 2.618367 4.725449 3.934271 5.657076 6.168459 4.511438 3.227549 1.531689 2.958767 4.536461 0.000000 5.301866 1.431100 4.785448 3.753554 4.306335 5.014276 4.321502 2.474468 6.136762 4.046549 5.356288 7.301341 4.951925 0.000000 6.357514 2.404702 5.538635 4.797256 5.064581 6.194985 5.176852 3.741548 6.690362 4.591006 6.360370 7.973174 5.473421 1.421721 0.000000 5.703399 2.497543 5.537085 4.387275 5.199829 5.335224 5.041159 2.879883 7.007361 4.839946 5.758572 8.096702 5.473052 1.411972 2.480629 0.000000 7.565088 3.696614 6.810658 6.096540 6.439571 7.413433 6.466901 4.893286 7.978841 5.738202 7.532005 9.301470 6.390129 2.420351 1.414579 2.820167 0.000000 6.477530 2.806096 5.374368 4.889879 4.796942 6.414715 5.093033 4.263498 6.245707 4.489507 6.492123 7.540423 5.553058 2.557787 1.515995 3.867082 2.561131 0.000000 7.039833 3.771263 6.818614 5.793830 6.553716 6.730763 6.368328 4.293506 8.250378 5.947027 7.048089 9.412889 6.400487 2.437015 2.858197 1.414354 2.443172 4.374064 0.000000 7.870750 4.237599 7.374222 6.523613 7.084910 7.653876 6.985477 5.126522 8.681858 6.335149 7.840896 9.955647 6.812767 2.808300 2.471527 2.446792 1.414937 3.867364 1.410103 0.000000 3.326666 3.909478 2.140404 2.153159 1.102442 2.781081 2.682505 3.533596 2.486697 3.408448 2.969354 2.683001 4.716256 5.332600 6.046990 6.229250 7.442785 5.643973 7.596957 8.126807 0.000000 3.994516 2.595782 2.134209 2.166485 1.103960 3.561210 2.794276 2.890227 2.861361 2.504720 3.431446 3.826227 4.028157 3.929953 4.408304 5.052025 5.811149 3.891571 6.315217 6.635926 1.792369 0.000000 2.163847 4.108775 4.078564 2.288187 3.502211 1.105227 2.982061 2.681206 5.313418 4.978731 3.459322 5.387256 5.844583 5.093317 6.404621 5.115341 7.496718 6.863978 6.456058 7.531571 3.775992 4.384296 0.000000 2.160697 4.643849 3.429263 2.273120 2.792674 1.107348 2.833080 3.484308 4.230729 4.757915 3.011756 3.938722 5.739744 5.918999 7.046825 6.303324 8.311911 7.135667 7.708643 8.610156 2.549815 3.819432 1.810498 0.000000 2.169409 3.741629 4.158877 2.280792 2.612186 2.836054 1.106312 3.471715 4.809505 5.012736 4.860313 5.012657 6.480693 5.035765 5.687284 5.929027 7.031030 5.309147 7.231973 7.712660 2.391755 2.705786 3.839774 3.190198 0.000000 2.174991 2.870994 4.764394 2.279669 3.325118 2.974542 1.101981 2.643106 5.826052 5.232602 5.308252 6.300371 6.639704 3.860981 4.623120 4.567750 5.822403 4.623429 5.787486 6.328503 3.645829 3.305199 3.585009 3.832044 1.810270 0.000000 3.886081 2.121652 3.175496 2.216851 3.025434 2.928587 3.530264 1.112675 4.734348 3.138600 3.029569 5.559040 3.910980 2.805022 4.130454 2.871452 5.141960 4.815942 4.227548 5.194742 3.975764 3.441280 2.745068 3.693972 4.410317 3.732609 0.000000 2.954923 2.123945 4.353867 2.162554 3.540699 2.715000 2.648096 1.108196 5.820498 4.512799 4.397110 6.484790 5.552013 2.736578 4.051981 2.787626 5.044551 4.752445 4.127217 5.088716 4.306577 3.815731 2.585866 3.785848 3.713259 2.449556 1.790156 0.000000 6.575603 5.479128 2.141990 4.786187 3.433461 5.483860 5.961078 5.412761 1.102452 2.561094 2.838947 2.176370 2.732414 6.532299 7.025365 7.338987 8.219445 6.628347 8.493112 8.888389 3.561231 3.684796 6.040453 5.106408 5.854255 6.744706 5.172551 6.479963 0.000000 5.771273 4.853350 2.134437 4.113418 2.572780 5.026069 4.915165 4.985836 1.104036 2.750555 3.433263 2.186375 3.701441 6.054644 6.406241 7.099397 7.721134 5.730565 8.304433 8.579092 2.491855 2.505855 5.836135 4.736157 4.562643 5.663440 5.125335 6.011377 1.787193 0.000000 5.201299 2.218382 2.152498 3.006781 2.572874 4.281668 4.308197 2.567442 3.425232 1.100535 2.921978 4.736824 2.191995 2.970578 3.644294 3.746009 4.790350 3.786433 4.879617 5.318204 3.629225 2.458685 4.569142 4.702754 4.739752 4.590977 2.330502 3.631448 3.627819 3.576551 0.000000 6.055373 3.484313 2.131869 3.923589 2.785688 5.221108 5.007544 4.028219 2.540619 1.104753 3.436290 4.056183 2.184158 4.317393 4.544753 5.336145 5.720041 4.095476 6.367737 6.533699 3.529149 2.356183 5.765333 5.366543 5.055271 5.419897 3.990125 5.119531 2.594197 2.330661 1.772767 0.000000 4.465521 3.797779 2.151873 2.832682 2.867168 3.034825 4.381966 2.879044 3.474890 2.710968 1.098874 4.042370 3.072564 4.715967 5.856681 4.905209 6.934541 6.233258 6.174760 7.082139 3.518523 3.682208 2.954465 3.128230 4.972711 5.037908 2.155332 3.666731 3.754051 4.263231 2.690931 3.747863 0.000000 4.193402 4.829632 2.151042 3.054499 2.718939 2.801398 4.321883 3.883608 2.822432 3.491990 1.098039 2.699516 4.028226 6.020177 7.077730 6.412024 8.301084 7.160888 7.758110 8.608679 2.760357 3.761947 3.092790 2.242630 4.608307 5.260499 3.569071 4.614783 3.353290 3.729129 3.831287 4.261184 1.797971 0.000000 5.728855 5.128585 2.147796 4.115145 3.495158 4.304563 5.589170 4.478697 2.672509 2.832283 1.099226 3.089698 2.684413 6.089736 7.023595 6.437999 8.122248 7.153724 7.638140 8.403433 3.848927 4.256636 4.427209 3.975045 5.900575 6.387303 3.849950 5.375231 2.565469 3.708244 3.433747 3.702979 1.794461 1.793478 0.000000 4.836951 5.868093 2.922461 4.034167 2.966582 4.093775 4.630684 5.368377 2.218388 4.380572 3.283655 1.103671 5.240868 7.252167 7.966345 8.064614 9.340189 7.514977 9.429441 10.002614 2.124440 3.646017 4.937740 3.301038 4.234896 5.674335 5.519309 6.156834 3.120328 2.591923 5.006104 4.502741 4.243005 2.747351 3.701204 0.000000 5.879228 6.449399 2.975660 4.805545 3.797022 4.762736 5.810039 5.848052 2.208749 4.281191 2.754846 1.102004 4.612944 7.705311 8.503328 8.339428 9.786106 8.234076 9.653100 10.311250 3.376115 4.569294 5.303721 3.943649 5.669083 6.829250 5.647541 6.705688 2.519207 3.118849 5.077087 4.635924 3.828649 2.353083 2.631398 1.794964 0.000000 6.544668 6.871015 3.536593 5.437361 4.113645 5.705546 6.178689 6.585311 2.141532 4.653476 4.009381 1.104387 5.164120 8.161827 8.712318 9.035460 10.039299 8.137343 10.323241 10.778584 3.511490 4.541468 6.468605 4.955972 5.745575 7.155100 6.592549 7.507044 2.504282 2.461618 5.552091 4.582159 5.092084 3.783399 3.975439 1.771295 1.772130 0.000000 7.576510 4.572360 3.534131 5.394710 4.667240 6.469348 6.765855 4.956537 4.119020 2.137299 4.005755 5.518666 1.104526 4.839311 5.135980 5.356664 5.880433 5.244265 6.082569 6.320156 5.528450 4.545515 6.631791 6.668344 7.095466 7.092658 4.385407 5.959050 3.591124 4.389376 2.505825 2.464138 3.977555 5.086393 3.773855 6.212391 5.671266 6.070338 0.000000 7.453484 5.345262 2.923332 5.394349 4.390014 6.224956 6.805714 5.414088 2.986777 2.220472 3.242016 4.187379 1.103924 5.993321 6.450437 6.567539 7.389582 6.370037 7.499933 7.873635 4.973895 4.522207 6.483805 6.123990 6.988394 7.383353 4.852472 6.476463 2.165686 3.525274 3.133278 2.584329 3.653046 4.198951 2.682693 5.063476 4.212667 4.634835 1.772067 0.000000 6.797450 4.587666 2.972526 4.779795 4.276873 5.488871 6.316356 4.422673 3.814366 2.209909 2.750443 4.911992 1.102509 5.056568 5.789778 5.301602 6.625090 6.122523 6.220595 6.825884 5.076967 4.578342 5.473594 5.594588 6.775757 6.792735 3.600096 5.363467 3.384179 4.478101 2.552167 3.119762 2.597309 3.825225 2.377054 5.573555 4.768122 5.656768 1.770381 1.795230 0.000000 5.228185 2.778272 5.388580 4.086931 5.088860 4.753062 4.841926 2.566049 6.927452 4.919001 5.337093 7.873267 5.495445 2.194465 3.476558 1.094153 3.914210 4.751276 2.168910 3.431592 6.070486 5.174700 4.346702 5.725796 5.834401 4.491140 2.355892 2.289560 7.286544 7.166999 3.872041 5.594948 4.378136 5.899937 6.035108 7.808751 7.996026 8.877669 5.555427 6.571655 5.140954 0.000000 8.433069 4.566835 7.539523 6.959939 7.169654 8.340254 7.244921 5.859155 8.583961 6.400815 8.380927 9.951393 7.030573 3.414329 2.164617 3.916011 1.095862 2.757224 3.434518 2.176787 8.134671 6.426575 8.495511 9.209320 7.699472 6.576181 6.150075 6.050221 8.789825 8.219375 5.545136 6.222701 7.859012 9.168120 8.936730 10.011031 10.503824 10.611662 6.421442 7.965331 7.374984 5.010023 0.000000 5.860349 2.791220 5.415748 4.542283 4.541986 6.022447 4.424536 4.141439 6.251798 4.828907 6.562836 7.402013 6.085812 2.880483 2.177228 4.216705 3.291319 1.105697 4.876384 4.509231 5.256432 3.618745 6.572280 6.749903 4.540310 3.873576 4.910353 4.523899 6.800480 5.674240 4.151697 4.430160 6.355392 7.082236 7.340833 7.220874 8.155584 7.999471 5.948070 6.864989 6.645695 4.984242 3.525485 0.000000 7.521580 3.895625 6.341434 5.981662 5.821104 7.508499 6.114044 5.354132 7.097339 5.362892 7.505245 8.428402 6.309158 3.468168 2.167949 4.647954 2.658452 1.102214 4.880896 4.071341 6.626103 4.861070 7.962493 8.219110 6.258064 5.592769 5.874568 5.801459 7.409954 6.501318 4.735800 4.852875 7.269801 8.203435 8.108793 8.437920 9.160412 8.945777 5.860175 7.074952 6.936683 5.621434 2.392276 1.787005 0.000000 6.446294 2.785754 4.592742 4.629748 4.222377 6.194663 5.057021 4.177537 5.329722 3.618302 5.812073 6.692752 4.669505 2.890510 2.182989 4.234211 3.302112 1.107104 4.897171 4.526678 5.067480 3.275117 6.705137 6.782399 5.184352 4.822635 4.609403 4.893637 5.635405 4.791377 3.102766 3.083149 5.686162 6.534117 6.383113 6.775380 7.400092 7.232880 4.374705 5.400496 5.362103 5.005278 3.534779 1.777011 1.786219 0.000000 7.569990 4.664789 7.540888 6.472341 7.339721 7.226212 7.077027 4.942189 9.017392 6.721203 7.583960 10.123767 7.038203 3.428667 3.952913 2.173882 3.439098 5.468728 1.094739 2.179222 8.372345 7.212130 6.796860 8.211213 8.012607 6.511321 4.741955 4.642181 9.229897 9.163858 5.672113 7.246086 6.625878 8.267263 8.131071 10.146262 10.270337 11.073372 6.740372 8.137334 6.710342 2.486761 4.343547 5.948206 5.956829 5.972978 0.000000 8.911567 5.331509 8.422209 7.611308 8.173158 8.712744 8.049559 6.198846 9.713344 7.326455 8.864152 11.011292 7.697313 3.902539 3.456795 3.440132 2.179127 4.739253 2.177331 1.094269 9.217687 7.709083 8.546225 9.678564 8.776592 7.355293 6.224334 6.112290 9.871537 9.604847 6.336417 7.505020 8.084489 9.653134 9.381442 11.082556 11.354399 11.822266 7.119135 8.744093 7.688221 4.335468 2.504945 5.407395 4.749544 5.426805 2.515383 0.000000 C17H28NO2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:12,13,18,11,9,10,20,19,17,16,5,6,7,8,15,14,4,3,1,2/E:(1,2)(5,6)(12,13)/CRV:7.3,8.3,9.3,10.3,15.3,16.3,18.4/rA:48OON4CCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s1s4;s1s4;s2s4;s3;s3;s3;s9;s10;s2;s14;s14;s15;s15;s16;s17s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4775324 0.2029244 0.1709960 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 77532 LenC2= 14046 LenP2D= 44149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 7.39D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 250 250 250 250 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -867.999570436325 -868.079101371620 -0.079530935294 -868.313994927283 -0.234893555664 -868.338483890694 -0.024488963411 -868.350620946056 -0.012137055362 -868.352263337215 -0.001642391158 -868.352310297647 -0.000046960432 -868.352321793624 -0.000011495977 -868.352207792355 0.000114001270 -868.352212515467 -0.000004723112 -868.352211944664 0.000000570803 -868.352212709576 -0.000000764911 -868.352212721307 -0.000000011732 -868.352212721687 -0.000000000380 -868.352212721772 -0.000000000085 -868.352212721799 -0.000000000027 -868.352212722 16 8.638885284380e+02 -5.342355371553e+03 1.938652418655e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218758 IEndB= 218758 NGot= 402653184 MDV= 402516859 LenX= 402516859 LenY= 402450882 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652444 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= 810000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 2.76D+02 8.30D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 5.77D+01 1.95D+00. 144 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 1.52D-01 5.06D-02. 144 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 2.77D-05 3.96D-04. 66 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 4.17D-09 6.19D-06. 3 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 3.42D-13 6.73D-08. 1 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 3.38D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 646 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.862 12.413 164.155 6.735 -10.764 175.627 356.919 29.924 262.528 12.343 -34.242 332.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7946.400S Fri Nov 3 00:30:16 2017 -18.90929 -18.87668 -14.27202 -10.10359 -10.10056 -10.09387 -10.09383 -10.08637 -10.07419 -10.07411 -10.06719 -10.06048 -10.04132 -10.03677 -10.00875 -10.00199 -9.99529 -9.99257 -9.98821 -9.98371 -1.08333 -1.06828 -1.06015 -0.88432 -0.86594 -0.86039 -0.84252 -0.81909 -0.79485 -0.77781 -0.75999 -0.75244 -0.73412 -0.72394 -0.70767 -0.68946 -0.64588 -0.63964 -0.62417 -0.61625 -0.60965 -0.59954 -0.58541 -0.57220 -0.56846 -0.55784 -0.54719 -0.53209 -0.52358 -0.51729 -0.51661 -0.51419 -0.50826 -0.50036 -0.49717 -0.48928 -0.48585 -0.48193 -0.47838 -0.47237 -0.46830 -0.46694 -0.46416 -0.45536 -0.45322 -0.43299 -0.42859 -0.42144 -0.41781 -0.39830 -0.38604 -0.38164 -0.37678 -0.31878 -0.31297 -0.29364 -0.12675 -0.12509 -0.12085 -0.10783 -0.09190 -0.08109 -0.07971 -0.07694 -0.06854 -0.06626 -0.06456 -0.05108 -0.04393 -0.03355 -0.02022 -0.01804 -0.01125 -0.00506 0.00195 0.00458 0.00909 0.01206 0.01352 0.01601 0.02244 0.02626 0.02799 0.03205 0.03570 0.04324 0.05123 0.05141 0.05311 0.05884 0.06196 0.06857 0.07190 0.07725 0.08021 0.08655 0.08816 0.09068 0.09432 0.10334 0.11065 0.12719 0.13186 0.13717 0.14454 0.14575 0.15692 0.16493 0.16663 0.16945 0.17238 0.18356 0.18552 0.18945 0.19698 0.20191 0.20476 0.20856 0.21476 0.21957 0.22839 0.24323 0.24941 0.25287 0.25790 0.26491 0.26975 0.27317 0.28388 0.28649 0.29281 0.29483 0.30264 0.30480 0.31304 0.31543 0.31818 0.32794 0.33020 0.33224 0.34137 0.35182 0.35402 0.36526 0.37378 0.38215 0.41063 0.41633 0.43255 0.43870 0.45470 0.46285 0.50747 0.51919 0.53095 0.53990 0.54818 0.58073 0.59643 0.62201 0.63863 0.64356 0.66625 0.69867 0.72305 0.73573 0.74862 0.76264 0.78449 0.79204 0.80242 0.80792 0.82488 0.82789 0.83820 0.84801 0.85685 0.86324 0.87389 0.87729 0.88937 0.90565 0.91574 0.92215 0.92503 0.93681 0.94191 0.96366 0.97331 0.98860 0.99481 1.00957 1.01996 1.02499 1.03713 1.05743 1.06649 1.07049 1.08760 1.10024 1.10751 1.11541 1.13969 1.15775 1.17210 1.20499 1.20886 1.22665 1.23343 1.27253 1.29377 1.33287 1.39186 1.46479 1.64838 1.73164 22.20027 22.31292 22.36283 22.40003 22.43051 22.43611 22.44661 22.46027 22.47030 22.48667 22.49424 22.50171 22.54616 22.56413 22.56705 22.60233 22.69469 31.31962 41.41728 41.46464 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 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.226074 -0.320620 -0.091829 0.274724 -0.469799 -0.339368 -0.360992 -0.436160 -0.313503 -0.334598 -0.603186 -0.684961 -0.693158 0.265371 0.294272 -0.341841 -0.374576 -0.787851 -0.242314 -0.231853 0.256999 0.296838 0.233441 0.193069 0.216682 0.257874 0.196503 0.271724 0.258901 0.267019 0.326660 0.253018 0.256943 0.269694 0.281069 0.232466 0.250830 0.271976 0.272504 0.227739 0.246939 0.252308 0.246990 0.241488 0.241863 0.207935 0.242695 0.246150 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C C C C C C C C C C -0.226074 -0.320620 -0.091829 0.274724 0.084038 0.087141 0.113563 0.032068 0.212416 0.245080 0.204520 0.070311 0.054025 0.265371 0.294272 -0.089533 -0.127586 -0.096565 0.000381 0.014297 1.00000 3.21338533e+00 -2.29265640e+00 -3.84063520e-01 2.30862489e+02 1.24133476e+01 1.64155089e+02 6.73485675e+00 -1.07638517e+01 1.75626970e+02 -10.8110 -0.0001 0.0007 0.0007 3.1624 7.5714 24.4565 30.7606 34.1265 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2360 30.6673 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