Gaussian 09 GINC-KIMIK2030 CBGUSER 000216575 EM64L-G09RevD.01 22-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 266.2529999999999 0 1 AuxInfo=1/0/N:14,15,20,18,19,10,8,11,16,17,7,6,9,12,13,5,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,15.3/rA:47SONCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s6;s4;s7s8;s9;s3s11;s1;s3;s3;s13;s13;s16;s17;s18s19;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s11;s11;s2;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13264.inp" -scrdir="/scratch/" chk=000216575.chk nprocshared=4 mem=7GB #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 000216575 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 32 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 31.9720718 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 5 13 4 34 12 14 15 5 6 9 7 21 8 22 23 10 24 25 10 28 29 11 26 27 30 31 12 32 33 35 36 16 17 37 38 39 40 41 42 18 43 19 44 20 45 20 46 47 1.832 1.765 1.4519 0.9727 1.5017 1.4942 1.4935 1.5441 1.5435 1.5436 1.5281 1.1164 1.5332 1.1083 1.1046 1.5341 1.1145 1.1068 1.5341 1.1051 1.1094 1.5315 1.1082 1.1074 1.1064 1.1074 1.5387 1.1105 1.1085 1.1104 1.1112 1.3965 1.397 1.0992 1.1019 1.1016 1.1041 1.101 1.0994 1.3988 1.0897 1.3992 1.09 1.3994 1.089 1.3989 1.0887 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 12 12 14 2 2 2 5 5 6 1 1 1 4 4 7 4 4 4 8 8 22 5 5 5 10 10 24 6 6 6 10 10 28 4 4 4 11 11 26 7 7 7 8 8 30 9 9 9 12 12 32 3 3 3 11 11 35 1 1 16 3 3 3 37 37 38 3 3 3 40 40 41 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 34 14 15 15 5 6 9 6 9 9 4 7 21 7 21 21 8 22 23 22 23 23 10 24 25 24 25 25 10 28 29 28 29 29 11 26 27 26 27 27 8 30 31 30 31 31 12 32 33 32 33 33 11 35 36 35 36 36 16 17 17 37 38 39 38 39 39 40 41 42 41 42 42 18 43 43 19 44 44 20 45 45 20 46 46 19 47 47 104.6158 111.0818 110.4195 111.0065 110.0378 101.3606 109.0937 108.4826 112.5951 114.5178 110.264 109.4241 106.7717 110.4169 112.0236 108.6054 109.5964 111.4405 109.4223 110.2335 109.925 109.7173 105.9544 112.7892 107.5858 110.7083 109.0359 110.2569 106.1999 111.2946 109.9562 109.1759 110.2209 109.4552 106.6188 112.9088 109.921 109.0206 110.0068 109.5503 105.1362 110.6766 109.6158 110.5261 109.9435 110.2169 105.7469 111.0926 110.3474 110.3957 109.7792 109.8294 105.2368 108.8432 113.0286 108.6248 110.3133 109.351 106.6011 121.3132 117.2748 121.3156 115.0751 108.9108 108.9055 108.2266 108.5652 106.8513 109.2024 108.7472 114.9858 107.2079 107.866 108.5607 119.1425 120.959 119.8952 119.1063 120.8132 120.0803 120.1647 119.8222 120.0114 120.1787 119.8166 120.0047 120.0891 119.9324 119.9778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 5 5 34 34 34 14 14 14 15 15 15 12 12 12 15 15 15 12 12 12 14 14 14 2 2 2 6 6 6 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 5 5 5 6 6 6 1 1 1 4 4 4 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 28 28 28 29 29 29 4 4 4 26 26 26 27 27 27 9 9 9 32 32 32 33 33 33 1 1 17 17 1 1 16 16 13 13 43 43 13 13 44 44 16 16 45 45 17 17 46 46 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 5 5 5 13 13 4 4 4 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 7 21 16 17 5 6 9 11 35 36 11 35 36 37 38 39 37 38 39 40 41 42 40 41 42 1 7 21 1 7 21 1 7 21 8 22 23 8 22 23 8 22 23 11 26 27 11 26 27 11 26 27 10 24 25 10 24 25 10 24 25 10 28 29 10 28 29 10 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 12 32 33 12 32 33 12 32 33 3 35 36 3 35 36 3 35 36 18 43 18 43 19 44 19 44 20 45 20 45 20 46 20 46 19 47 19 47 18 47 18 47 100.2765 -138.2866 -19.2115 52.2686 -131.2553 176.6433 -64.3927 55.7496 -160.2923 76.7762 -41.3138 77.391 -45.5404 -163.6305 -59.8038 178.5063 62.3238 63.0798 -58.6101 -174.7927 -56.2497 -172.931 65.1303 -178.7877 64.531 -57.4077 -175.4781 66.3123 -54.8803 68.0982 -50.1114 -171.304 -58.9244 -177.134 61.6735 -59.4267 178.7914 62.6499 52.279 -69.5029 174.3556 -178.4658 59.7523 -56.3892 51.9916 175.2366 -70.0105 -60.3877 62.8574 177.6102 171.4023 -65.3527 49.4002 -67.9813 171.7349 56.0961 51.7928 -68.491 175.8702 172.4121 52.1283 -63.5105 -55.7574 -178.1825 65.175 65.7327 -56.6923 -173.3348 -178.1317 59.4433 -57.1992 -55.2145 -176.6502 67.1774 64.2336 -57.2021 -173.3746 -179.54 59.0243 -57.1481 56.9268 178.169 -65.6454 179.199 -59.5588 56.6268 -63.8417 57.4005 173.5861 -169.8425 -47.8451 68.0633 66.9601 -171.0425 -55.1341 -48.1387 73.8587 -170.2329 -179.4527 -54.9057 62.0242 58.2199 -177.233 -60.3031 -57.0299 67.5171 -175.553 176.7961 -2.5384 0.4625 -178.872 -176.4703 3.3632 0.0058 179.8392 -0.5154 179.9536 178.8263 -0.7046 -0.4233 179.6249 179.7419 -0.2098 0.1056 -179.6099 179.6356 -0.0799 0.3696 -179.9151 -179.6788 0.0366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 278 282 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= 15931 NPrTT= 78315 LenC2= 14436 LenP2D= 45029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.39D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 278 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00143 0.00307 0.00378 0.00450 0.00483 0.00512 0.00555 0.00592 0.00805 0.01007 0.01373 0.01935 0.02005 0.02051 0.02098 0.02101 0.02102 0.02107 0.02111 0.02126 0.02164 0.02216 0.02300 0.03504 0.03754 0.03898 0.03970 0.04065 0.04267 0.04509 0.04747 0.04796 0.04825 0.04876 0.05154 0.05376 0.05629 0.05923 0.06146 0.06614 0.06797 0.06922 0.07192 0.07278 0.07915 0.08015 0.08059 0.08127 0.08222 0.08329 0.08339 0.08591 0.08831 0.09278 0.09429 0.12001 0.12032 0.12548 0.12860 0.12880 0.14957 0.15413 0.15765 0.15974 0.15992 0.15999 0.16002 0.16002 0.16020 0.16034 0.16046 0.16113 0.16180 0.17252 0.17343 0.18557 0.19006 0.20158 0.21018 0.21238 0.21959 0.22020 0.22509 0.23760 0.23907 0.25872 0.26729 0.27114 0.27921 0.28137 0.28619 0.28832 0.28937 0.29106 0.29513 0.29835 0.31598 0.32156 0.32259 0.32420 0.32492 0.32644 0.32701 0.32767 0.32805 0.32872 0.32883 0.32902 0.32925 0.32988 0.33120 0.33130 0.33164 0.33440 0.33496 0.33564 0.33630 0.33737 0.34138 0.34706 0.34836 0.34900 0.34942 0.34975 0.35193 0.36037 0.38781 0.41691 0.42046 0.45807 0.45878 0.46736 0.48359 0.52685 RFO step: Lambda=-3.11615853D-08. 1 2 0.00161097 0.00000084 0.00000044 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 3.64332 3.47961 2.82855 1.87390 2.80377 2.79123 2.79280 2.94146 2.93404 2.92736 2.91532 2.08280 2.92230 2.09647 2.09678 2.92098 2.09301 2.09016 2.92236 2.09216 2.09208 2.91782 2.09180 2.10378 2.09101 2.09668 2.91336 2.09007 2.08905 2.12562 2.09529 2.67707 2.67773 2.11899 2.08827 2.08813 2.08314 2.08784 2.11907 2.67086 2.07026 2.67130 2.06984 2.67360 2.07086 2.67290 2.07085 2.07006 1.77920 1.87822 1.94811 1.97708 1.94495 1.78189 1.90872 1.90365 1.93145 1.99688 1.93407 1.91568 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0.00047 0.00036 0.00035 0.00043 0.00006 -0.00003 0.00011 -0.00010 -0.00019 -0.00005 -0.00009 -0.00018 -0.00004 0.00004 -0.00003 0.00005 0.00009 0.00002 0.00011 0.00003 -0.00004 0.00004 0.00011 0.00008 0.00014 0.00018 0.00014 0.00021 0.00000 -0.00004 0.00003 -0.00010 -0.00010 -0.00011 -0.00006 -0.00006 -0.00006 -0.00011 -0.00011 -0.00012 0.00102 0.00110 0.00102 0.00104 0.00112 0.00104 0.00086 0.00093 0.00086 0.00023 0.00020 0.00017 0.00025 0.00021 0.00019 0.00018 0.00015 0.00013 -0.00003 -0.00005 -0.00003 -0.00005 0.00005 0.00000 0.00005 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00004 0.00001 -0.00003 0.00001 0.00005 0.00001 0.00005 3.64354 3.47954 2.82852 1.87388 2.80376 2.79124 2.79277 2.94143 2.93402 2.92743 2.91522 2.08279 2.92234 2.09646 2.09681 2.92098 2.09303 2.09018 2.92235 2.09217 2.09209 2.91782 2.09179 2.10378 2.09102 2.09669 2.91335 2.09009 2.08907 2.12565 2.09529 2.67716 2.67775 2.11899 2.08829 2.08816 2.08316 2.08787 2.11906 2.67089 2.07027 2.67134 2.06985 2.67363 2.07088 2.67295 2.07086 2.07008 1.77928 1.87823 1.94806 1.97717 1.94496 1.78184 1.90879 1.90359 1.93148 1.99683 1.93412 1.91554 1.92252 1.83767 1.95039 1.89955 1.93472 1.96351 1.89303 1.90128 1.91494 1.92807 1.85978 1.95655 1.87123 1.91200 1.90713 1.92937 1.88532 1.93922 1.91486 1.90221 1.92719 1.90443 1.87458 2.00929 1.89436 1.87208 1.91495 1.90868 1.85823 1.93405 1.91528 1.90792 1.92395 1.91575 1.86560 1.94453 1.92441 1.90399 1.90037 1.91379 1.87545 1.98151 1.94382 1.87058 1.90412 1.89737 1.86185 2.13389 2.05668 2.09150 1.98090 1.91422 1.91547 1.88176 1.88382 1.88500 1.93162 1.90784 1.97298 1.88061 1.88157 1.88645 2.09232 2.09990 2.09083 2.09371 2.08865 2.10078 2.10210 2.08453 2.09641 2.10058 2.08549 2.09704 2.08590 2.09823 2.09904 2.14195 -1.98668 0.10012 0.75569 -2.43689 3.04007 -1.19672 0.92098 -2.92460 1.20106 -0.82924 1.14615 -1.01138 -3.04168 -1.11633 3.06111 0.99296 1.11353 -0.99221 -3.06037 -1.05971 -3.12834 1.05290 3.00940 0.94077 -1.16117 -3.04322 1.10186 -1.04057 1.20995 -0.92816 -3.07058 -0.98978 -3.12789 1.01287 -1.01102 -3.13255 1.13295 0.93866 -1.18286 3.08263 -3.11015 1.05151 -0.96618 1.05557 -3.07408 -1.07279 -0.92703 1.22650 -3.05540 -3.12539 -0.97186 1.02943 -1.17559 3.01467 0.97297 0.95853 -1.13440 3.10709 3.08077 0.98785 -1.05385 -0.96434 -3.10036 1.13477 1.14466 -0.99136 -3.03941 -3.09320 1.05397 -0.99408 -0.97121 -3.10000 1.14243 1.10063 -1.02816 -3.06891 -3.10994 1.04445 -0.99630 0.96461 3.08832 -1.14440 3.09347 -1.06601 0.98446 -1.13319 0.99052 3.04099 -3.02303 -0.91084 1.14485 1.11758 -3.05341 -0.99772 -0.91453 1.19766 -3.02983 3.05224 -1.05191 0.97214 0.92606 3.10510 -1.15404 -1.12137 1.05767 3.08172 3.10746 -0.01607 0.01784 -3.10569 -3.09116 0.05993 0.00073 -3.13136 -0.02160 3.13772 3.10203 -0.02183 -0.01577 3.13902 3.11625 -0.01214 0.00663 -3.13169 3.13038 -0.00795 0.01209 -3.13277 3.14040 -0.00447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000007 0.008590 0.001611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.486500e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 5 13 4 34 12 14 15 5 6 9 7 21 8 22 23 10 24 25 10 28 29 11 26 27 30 31 12 32 33 35 36 16 17 37 38 39 40 41 42 18 43 19 44 20 45 20 46 47 1.928 1.8413 1.4968 0.9916 1.4837 1.4771 1.4779 1.5566 1.5526 1.5491 1.5427 1.1022 1.5464 1.1094 1.1096 1.5457 1.1076 1.1061 1.5464 1.1071 1.1071 1.544 1.1069 1.1133 1.1065 1.1095 1.5417 1.106 1.1055 1.1248 1.1088 1.4166 1.417 1.1213 1.1051 1.105 1.1024 1.1048 1.1214 1.4134 1.0955 1.4136 1.0953 1.4148 1.0959 1.4144 1.0958 1.0954 -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 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 5 4 12 12 14 2 2 2 5 5 6 1 1 1 4 4 7 4 4 4 8 8 22 5 5 5 10 10 24 6 6 6 10 10 28 4 4 4 11 11 26 7 7 7 8 8 30 9 9 9 12 12 32 3 3 3 11 11 35 1 1 16 3 3 3 37 37 38 3 3 3 40 40 41 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 34 14 15 15 5 6 9 6 9 9 4 7 21 7 21 21 8 22 23 22 23 23 10 24 25 24 25 25 10 28 29 28 29 29 11 26 27 26 27 27 8 30 31 30 31 31 12 32 33 32 33 33 11 35 36 35 36 36 16 17 17 37 38 39 38 39 39 40 41 42 41 42 42 18 43 43 19 44 44 20 45 45 20 46 46 19 47 47 101.9407 107.6139 111.6182 113.2785 111.4374 102.0948 109.3618 109.0712 110.664 114.4126 110.8138 109.7601 110.1529 105.2851 111.7482 108.8376 110.8486 112.5013 108.4598 108.9353 109.7185 110.4688 106.5609 112.0983 107.2138 109.5454 109.2682 110.547 108.0295 111.1091 109.713 108.9887 110.4169 109.1153 107.4098 115.1383 108.5347 107.2655 109.7137 109.3532 106.4651 110.811 109.7395 109.3168 110.2327 109.7634 106.8923 111.4037 110.2672 109.0973 108.8818 109.6533 107.4528 113.5307 111.3728 107.1738 109.1023 108.7117 106.675 122.2661 117.8338 119.8359 113.4998 109.6738 109.747 107.814 107.9354 108.0063 110.6737 109.3094 113.0431 107.7565 107.8037 108.0851 119.8788 120.3159 119.7972 119.9607 119.6687 120.3683 120.4432 119.4334 120.1156 120.3534 119.4886 120.1536 119.5131 120.219 120.2677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 5 5 34 34 34 14 14 14 15 15 15 12 12 12 15 15 15 12 12 12 14 14 14 2 2 2 6 6 6 9 9 9 2 2 2 5 5 5 9 9 9 2 2 2 5 5 5 6 6 6 1 1 1 4 4 4 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 28 28 28 29 29 29 4 4 4 26 26 26 27 27 27 9 9 9 32 32 32 33 33 33 1 1 17 17 1 1 16 16 13 13 43 43 13 13 44 44 16 16 45 45 17 17 46 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 5 5 5 13 13 4 4 4 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 7 21 16 17 5 6 9 11 35 36 11 35 36 37 38 39 37 38 39 40 41 42 40 41 42 1 7 21 1 7 21 1 7 21 8 22 23 8 22 23 8 22 23 11 26 27 11 26 27 11 26 27 10 24 25 10 24 25 10 24 25 10 28 29 10 28 29 10 28 29 8 30 31 8 30 31 8 30 31 7 30 31 7 30 31 7 30 31 12 32 33 12 32 33 12 32 33 3 35 36 3 35 36 3 35 36 18 43 18 43 19 44 19 44 20 45 20 45 20 46 20 46 19 47 19 47 18 47 18 122.6446 -113.9043 5.6539 43.3205 -139.6009 174.0913 -68.6612 52.6706 -167.5556 68.8225 -47.5022 65.6837 -57.9382 -174.2629 -63.969 175.3847 56.8857 63.7873 -56.859 -175.358 -60.7088 -179.2379 60.3317 172.4352 53.9061 -66.5243 -174.3641 63.1261 -59.6225 69.3284 -53.1815 -175.9301 -56.7035 -179.2133 58.038 -57.9275 -179.4808 64.9114 53.7816 -67.7717 176.6206 -178.1987 60.248 -55.3597 60.4637 -176.1472 -61.4863 -53.1384 70.2507 -175.0884 -179.0922 -55.7031 58.9578 -67.3595 172.7299 55.7409 54.9256 -64.985 178.026 176.5204 56.6099 -60.3791 -55.2548 -177.6357 65.0148 65.579 -56.8019 -174.1514 -177.2286 60.3905 -56.9591 -55.6528 -177.6215 65.448 63.0514 -58.9172 -175.8478 -178.1865 59.8448 -57.0857 55.2737 176.9533 -65.563 177.246 -61.0744 56.4093 -64.9208 56.7588 174.2425 -173.2655 -52.2501 65.5368 63.9731 -175.0115 -57.2246 -52.448 68.5674 -173.6457 174.867 -60.281 55.6898 53.0451 177.897 -66.1322 -64.2603 60.5916 176.5624 178.0461 -0.9183 1.0243 -177.9401 -177.1133 3.4337 0.0391 -179.4139 -1.238 179.7783 177.7319 -1.2519 -0.9015 179.8548 178.5476 -0.696 0.3798 -179.4305 179.3566 -0.4537 0.6924 -179.4973 179.931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.2529999999999 AuxInfo=1/0/N:14,15,20,18,19,10,8,11,16,17,7,6,9,12,13,5,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,15.3/rA:47SONCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s6;s4;s7s8;s9;s3s11;s1;s3;s3;s13;s13;s16;s17;s18s19;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s11;s11;s2;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.983147 0.000000 5.969291 5.105580 0.000000 2.760797 1.451935 5.030395 0.000000 1.832047 2.318506 5.455890 1.544062 0.000000 3.274391 2.440645 6.325518 1.543519 2.568652 0.000000 2.703209 2.861428 6.867537 2.547342 1.528144 2.965336 0.000000 3.844198 2.928804 7.553537 2.542261 2.975613 1.533162 2.523661 0.000000 3.202871 2.431428 3.840930 1.543607 2.597109 2.532897 3.944371 3.902170 0.000000 3.200784 3.478075 7.849951 2.973617 2.550467 2.532244 1.534120 1.534069 4.412208 0.000000 3.863270 2.873012 2.472892 2.562945 3.120316 3.908758 4.542387 5.097941 1.531500 5.403327 0.000000 5.030553 4.232830 1.501693 3.913592 4.593705 5.042210 6.050449 6.384409 2.531627 6.818217 1.538683 0.000000 1.765028 4.768004 5.051795 3.703241 2.846689 4.629818 4.022208 5.432915 3.521833 4.861838 3.550631 4.417134 0.000000 7.327428 6.298590 1.494229 6.269784 6.860371 7.438052 8.275038 8.738731 4.967475 9.175850 3.777739 2.460394 6.397609 0.000000 5.789223 5.816502 1.493464 5.545796 5.591771 6.902142 7.015534 8.076340 4.449894 8.110476 3.098266 2.468487 4.501753 2.447941 0.000000 2.761813 5.085067 4.996370 4.351529 3.270826 5.516933 4.290745 6.162215 4.273281 5.446542 3.853586 4.752341 1.396503 6.402777 4.226519 0.000000 2.706838 5.648640 5.025864 4.465388 3.976214 5.229886 5.238851 6.253814 3.863301 5.873536 3.927485 4.339080 1.397031 6.171846 4.389021 2.435148 0.000000 4.051543 6.183713 4.889446 5.518868 4.591381 6.745546 5.663860 7.500488 5.160320 6.840606 4.452563 4.980692 2.410236 6.157472 3.766709 1.398752 2.803940 0.000000 4.014471 6.658322 4.928954 5.613364 5.118404 6.517624 6.410335 7.578155 4.834303 7.184673 4.524278 4.599199 2.410642 5.927804 3.956268 2.803642 1.399215 2.424552 0.000000 4.544984 6.890102 4.856434 6.061818 5.368918 7.178167 6.588487 8.122834 5.402911 7.600054 4.758318 4.909720 2.782060 5.916552 3.618425 2.425304 2.425459 1.399428 1.398948 0.000000 2.455522 2.488476 4.855159 2.174920 1.116356 3.513878 2.173890 3.950396 2.852599 3.505615 2.780950 4.271900 2.783706 6.317626 4.890197 2.744929 4.003190 3.953373 4.910803 4.890096 0.000000 2.912636 3.397090 6.582439 2.179073 2.890967 1.108263 3.403322 2.176451 2.765989 2.827596 4.234476 5.227270 4.313334 7.673865 7.016842 5.407962 4.715313 6.607396 6.058888 6.884366 3.909764 0.000000 4.270475 2.722565 6.396948 2.186735 3.520107 1.104569 3.962765 2.171026 2.749886 3.487282 4.138929 5.053373 5.474505 7.342982 7.175612 6.375618 5.923812 7.522808 7.150325 7.863727 4.335851 1.766717 0.000000 3.690911 2.549203 6.919647 2.834588 2.146239 3.374107 1.114461 2.793807 4.269355 2.170444 4.686417 6.218014 4.814377 8.300696 7.195246 4.884791 6.059339 6.185339 7.147683 7.201250 2.424305 4.079517 4.187761 0.000000 2.848930 3.856462 7.389712 3.509937 2.180938 3.976803 1.106832 3.487903 4.766997 2.180459 5.203678 6.698231 4.002830 8.847585 7.332096 4.065453 5.308705 5.419096 6.400704 6.447552 2.543389 4.242717 5.016883 1.776337 0.000000 2.784953 3.393051 4.189484 2.185528 2.878746 2.820424 4.264171 4.238892 1.108200 4.600720 2.175992 2.836961 3.004721 5.268806 4.542095 4.034042 3.049313 4.875110 4.107238 4.906599 3.266047 2.596995 3.153602 4.828916 4.957240 0.000000 4.171522 2.756598 4.091475 2.173272 3.533655 2.677467 4.717714 4.120965 1.107353 4.959456 2.169503 2.679809 4.571296 4.955192 4.973688 5.362669 4.746808 6.184356 5.668108 6.320025 3.853713 2.975807 2.427127 4.938203 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5.674243 5.520474 2.496370 5.016825 0.000000 4.971599 7.989488 5.783489 6.973618 6.217942 7.902634 7.371399 8.839919 6.345763 8.241485 5.708756 5.758270 3.440676 6.586693 4.621773 3.923587 2.173522 3.439866 1.095848 2.181450 5.820008 7.413884 8.608067 8.093812 7.126687 5.811073 7.282485 9.557576 9.505897 9.135448 7.791377 6.491384 4.774448 8.564513 5.174158 6.813293 6.238026 6.945277 7.536512 4.348078 5.138260 3.830137 5.018677 2.506808 4.349413 0.000000 5.771009 8.229111 6.325441 7.564240 6.513306 8.736583 7.408825 9.420696 7.233733 8.592376 6.311899 6.648550 3.931511 7.316645 4.948009 3.447028 3.446510 2.182136 2.182325 1.095429 5.807561 8.500135 9.546485 7.926207 6.935268 7.038843 8.247079 10.291931 9.899578 9.319490 8.343646 6.736477 5.251729 8.934578 6.463125 7.756456 7.297536 7.403422 8.313301 4.339215 5.121995 4.623313 4.347744 4.353287 2.515998 2.517050 0.000000 0.3415060 0.2346316 0.1575320 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= 259 259 259 259 259 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 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= 15931 NPrTT= 78315 LenC2= 14275 LenP2D= 44096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.07D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 259 259 259 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1190.40220189596 -1190.51996115887 -0.117759262916 -1190.82623500555 -0.306273846672 -1190.83237406054 -0.006139054990 -1190.84468918671 -0.012315126173 -1190.84539058807 -0.000701401357 -1190.84545359511 -0.000063007040 -1190.84545910492 -0.000005509815 -1190.84549574386 -0.000036638934 -1190.84549618800 -0.000000444146 -1190.84549614889 0.000000039114 -1190.84549651458 -0.000000365697 -1190.84549652474 -0.000000010155 -1190.84549652518 -0.000000000442 -1190.84549652520 -0.000000000019 -1190.84549652526 -0.000000000057 -1190.84549653 16 1.186334361246e+03 -6.441837904048e+03 2.238676350569e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.76404925e-01 -2.54631776e-01 5.39229576e-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 16 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 0.024758825 0.018201928 0.019603824 -0.000353702 0.004811759 -0.025426132 -0.001540124 -0.008509391 0.018471070 -0.006433232 0.000041061 0.011909699 -0.008552608 -0.000691600 -0.012452448 0.005709430 0.000785303 0.003716362 -0.002292656 0.007232749 -0.018219398 -0.001612257 0.008439919 0.000839753 0.006753456 -0.004167752 0.001842175 0.004490949 0.005548264 -0.001350980 -0.001819130 -0.001120657 -0.001087338 -0.003340634 0.000845284 -0.016674454 -0.001497077 -0.002370323 0.000289039 -0.000265679 0.006340137 -0.016077637 -0.003866022 0.011113655 -0.014910184 0.000430025 -0.004278779 -0.009221029 -0.000132257 -0.005405014 0.008903887 0.000136217 -0.003568077 -0.009297857 0.000671810 -0.005362649 0.008251875 0.000507433 -0.011863576 0.000571285 0.002968757 0.004231211 0.007538028 0.000804028 -0.000972537 -0.000659414 -0.004109166 -0.001741553 -0.000112348 0.001495703 0.000065565 0.004160152 -0.000575039 -0.002396566 0.001790070 0.000773220 0.000900327 -0.000746994 -0.002687037 0.003318156 -0.000943437 0.000347422 0.001112354 0.001334045 0.001180734 -0.000889356 -0.000048071 -0.000023156 0.000045879 -0.000939932 0.000000030 -0.001532645 0.001490706 -0.000828682 -0.001788235 0.004522421 -0.001459325 0.001274553 0.003333181 -0.013593852 0.004035755 0.007496445 0.002654753 -0.003779164 0.003739040 0.000630337 -0.001526222 -0.002207289 0.003573317 -0.003787001 0.010291641 -0.000119343 -0.002641558 -0.001021877 -0.001503857 0.001853503 0.001330660 -0.001340641 -0.002064709 0.001022358 -0.001172667 -0.002680704 -0.001344471 0.001092773 -0.003500709 0.010999153 0.001048273 0.002804024 -0.002576538 -0.000433354 0.003181775 0.001910699 0.000352424 -0.002118752 -0.004040171 -0.000532611 -0.002511404 0.004123215 -0.000295807 -0.004914230 -0.000122784 0.025426132 0.006454340 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1190.86058972191 -1190.86062141818 -0.000031696272 -1190.86062134132 0.000000076857 -1190.86062164386 -0.000000302542 -1190.86062165420 -0.000000010335 -1190.86062166067 -0.000000006475 -1190.86062166088 -0.000000000206 -1190.86062166091 -0.000000000030 -1190.86062166 8 1.185510449374e+03 -6.343356004809e+03 2.189855327237e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845143. IVT= 227720 IEndB= 227720 NGot= 939524096 MDV= 345774546 LenX= 345774546 LenY= 345705461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.078188 -18.755056 -13.979531 -9.958320 -9.938853 -9.929493 -9.912247 -9.911949 -9.911767 -9.911010 -9.909243 -9.909178 -9.902619 -9.898091 -9.891319 -9.891058 -9.888534 -9.885423 -9.884833 -9.879680 -7.679372 -5.702650 -5.697679 -5.688645 -0.922674 -0.824865 -0.785036 -0.756758 -0.709266 -0.707001 -0.680149 -0.673292 -0.664312 -0.625756 -0.623670 -0.606351 -0.558329 -0.549972 -0.548769 -0.532248 -0.516486 -0.501378 -0.482486 -0.459091 -0.434200 -0.425591 -0.419440 -0.408924 -0.406524 -0.403283 -0.398845 -0.393048 -0.386288 -0.379907 -0.378556 -0.366716 -0.352830 -0.346102 -0.341011 -0.334581 -0.331915 -0.330348 -0.322561 -0.313408 -0.310231 -0.308937 -0.303616 -0.298104 -0.297290 -0.287694 -0.279559 -0.275948 -0.267381 -0.261638 -0.255343 -0.237930 -0.230719 -0.215326 -0.185582 -0.150888 -0.045911 -0.042533 0.009695 0.019629 0.052974 0.078606 0.081132 0.091870 0.095150 0.096561 0.108855 0.109903 0.117418 0.118387 0.120285 0.120749 0.123806 0.130373 0.137373 0.141392 0.143766 0.147804 0.154563 0.157803 0.163214 0.166668 0.174512 0.180964 0.181570 0.183993 0.191134 0.192216 0.195664 0.199519 0.203988 0.207477 0.209226 0.215567 0.222944 0.227894 0.228042 0.231445 0.237775 0.244372 0.245481 0.254645 0.255424 0.266296 0.268470 0.279346 0.285079 0.292951 0.299356 0.307746 0.313762 0.319241 0.321503 0.331480 0.334480 0.341729 0.350362 0.352124 0.360413 0.363168 0.367125 0.369383 0.371835 0.385175 0.388716 0.393552 0.400537 0.403232 0.412128 0.415881 0.422826 0.429453 0.435293 0.439840 0.447503 0.453546 0.468821 0.470086 0.475967 0.484071 0.487776 0.492323 0.505229 0.523019 0.523437 0.541734 0.545983 0.560163 0.578023 0.587882 0.593678 0.613759 0.618701 0.632837 0.644452 0.652869 0.675847 0.682976 0.696411 0.722719 0.739510 0.763400 0.780600 0.809394 0.810565 0.827757 0.853395 0.864066 0.868241 0.893832 0.908602 0.917040 0.933583 0.939313 0.957296 0.961682 0.974463 0.980320 1.012083 1.017432 1.022051 1.032792 1.037486 1.047662 1.052415 1.069181 1.073817 1.103569 1.118894 1.122410 1.125473 1.140983 1.145897 1.157677 1.166122 1.171639 1.183359 1.198670 1.206722 1.211093 1.241657 1.250929 1.268017 1.280429 1.293520 1.317199 1.353064 1.395225 1.448818 1.458196 1.487548 1.497123 1.570550 1.775839 5.179817 5.227388 5.328844 7.536846 22.294221 22.461283 22.536187 22.541174 22.549481 22.585536 22.603456 22.607798 22.623030 22.637037 22.660856 22.671893 22.680325 22.700286 22.703718 22.710403 22.769585 31.545282 41.565261 191.794964 121.096017 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-0.15694 0.04259 -0.07004 0.20698 0.59163 0.64320 -0.33491 -0.00484 -0.81441 -0.02286 -0.23102 -0.88959 2.74402 0.94273 -1.26388 -1.49424 0.73351 -0.48635 0.56738 -0.04676 -0.57419 -0.01102 -0.13542 0.00365 -0.37576 0.25886 -0.55985 0.03404 -0.22795 0.18801 -0.09494 -0.68448 0.35685 0.15872 0.36644 0.16018 -0.09325 0.47321 -0.13106 0.30499 1.00007 -0.05015 0.19716 0.00469 0.31306 0.68226 0.26424 -0.20400 1.08604 -0.27813 -0.54298 -1.67294 -0.02238 -1.12939 -0.82368 0.06396 -0.53694 -0.32766 -1.27195 -0.37824 0.94501 0.55048 1.44619 1.50462 1.75196 0.28567 -0.51114 0.04887 -0.01114 -0.43540 -0.75668 -1.68422 1.47962 -0.10489 -0.12200 0.04037 -0.00481 0.03057 -0.05049 -0.08775 -0.00994 -0.13599 0.02899 -0.03230 -0.00252 -0.00008 0.01273 0.00455 0.01913 -0.00663 0.00507 0.00535 0.00815 0.00140 -0.01569 0.04764 -0.00202 -0.00427 -0.00889 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 0.74104 1.22734 0.97811 1.00729 1.06884 0.88661 1.80533 1.79093 1.79897 0.21023 0.21194 0.21121 0.78265 0.60509 0.70154 0.80575 0.38334 0.63557 1.13237 0.85940 0.94263 0.94231 1.03212 1.30881 1.08898 0.26578 0.50832 0.39307 1.15941 0.83091 0.83342 0.73403 0.91966 0.91640 1.16888 0.05894 0.08572 0.36792 1.17454 0.81381 0.73887 0.51599 0.83393 0.88944 0.75389 0.00811 -0.05829 -0.04711 1.17445 0.81389 0.71174 0.80159 0.84271 0.91268 0.81235 0.11868 0.22488 0.17347 1.17429 0.81413 0.72082 0.64274 0.90549 0.86401 0.89240 0.18638 0.10354 0.18336 1.17429 0.81416 0.72154 0.63929 0.90745 0.86263 0.89029 0.17728 0.05071 0.15788 1.17429 0.81423 0.72195 0.63003 0.86713 0.88337 0.90660 0.07652 0.15052 0.15311 1.17429 0.81411 0.71940 0.65853 0.89070 0.87076 0.90075 0.18164 0.06888 0.19190 1.17429 0.81427 0.72294 0.62402 0.87980 0.87517 0.90118 0.12634 0.10963 0.16745 1.17425 0.81414 0.72112 0.62918 0.90713 0.86287 0.90105 0.13789 0.08840 0.15445 1.17437 0.81416 0.73065 0.63398 0.91352 0.82681 0.87520 0.16586 0.06387 0.16315 1.17447 0.81400 0.74659 0.60855 0.79740 0.83984 0.92174 0.24800 0.00254 -0.01991 1.17431 0.81431 0.73467 0.68073 0.84632 0.91793 0.90609 0.13289 0.21093 0.19811 1.17429 0.81433 0.73329 0.69503 0.86616 0.87716 0.93180 0.14392 0.16936 0.21630 1.17439 0.81408 0.75333 0.52613 0.77551 0.92673 0.91062 0.21632 0.01905 0.08469 1.17440 0.81409 0.75390 0.53751 0.77754 0.90343 0.92754 0.23031 -0.03099 0.19906 1.17443 0.81413 0.75592 0.52681 0.76288 0.90886 0.92912 0.24179 -0.01909 0.13791 1.17443 0.81417 0.75745 0.51452 0.76137 0.91940 0.91918 0.23013 0.06005 0.05875 1.17441 0.81419 0.75505 0.52896 0.76912 0.93395 0.90129 0.23669 0.13813 -0.00968 0.51328 0.15978 0.51098 0.27130 0.51423 0.28665 0.50857 0.25711 0.51364 0.27783 0.50996 0.26586 0.51281 0.30270 0.51479 0.29092 0.51202 0.27994 0.51523 0.27790 0.51221 0.27678 0.51005 0.26078 0.51702 0.24670 0.48891 0.18123 0.51029 0.31775 0.51669 0.28097 0.50882 0.30819 0.51342 0.26621 0.51404 0.26334 0.51476 0.24311 0.51349 0.27355 0.50791 0.30938 0.51547 0.23823 0.51408 0.23751 0.51563 0.25518 0.51563 0.25572 0.51552 0.25378 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 S 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 0.148207 -0.473778 -0.075297 0.376823 -0.586443 -0.487167 -0.395514 -0.377755 -0.470966 -0.395076 -0.390486 -0.361574 -0.133228 -0.616291 -0.621646 -0.200835 -0.286785 -0.232764 -0.209445 -0.242104 0.326942 0.217719 0.199113 0.234327 0.208529 0.224180 0.184493 0.194291 0.208041 0.206867 0.211003 0.229176 0.236275 0.329859 0.171960 0.202337 0.182991 0.220361 0.222622 0.242127 0.212964 0.182709 0.246297 0.248410 0.229181 0.228648 0.230699 0.00000 -4.05371207e-01 -1.48129927e-01 3.24557988e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0304 -0.3765 0.8249 1.3726 -131.4563 -118.3202 -129.8824 -5.8914 -8.0254 -0.1586 -4.9033 8.2328 -3.3294 -5.8914 -8.0254 -0.1586 -27.5943 -57.5510 -5.4689 3.9427 3.0523 -5.7466 23.9696 -24.8689 1.7952 4.2817 -3751.5306 -5036.0872 -768.7197 -265.2071 76.4830 -318.9413 195.0011 126.5332 184.1447 -1409.6416 -752.5561 -994.8990 45.0264 35.7668 -110.7464 0 -1190.8606217 8.388E-9 1.393E-5 -3.6455183,6.1208589,-2.4753405,-4.3801154,-5.9666756,-0.117934 C01 [X(C17H27N1O1S1)] -0.4053712 -0.1481299 0.324558 @ 0.000041765 -0.000026651 0.000015663 0.000006824 -0.000030150 0.000003917 0.000016035 -0.000008665 -0.000001168 -0.000001137 0.000018355 -0.000030639 -0.000031146 0.000022273 -0.000059588 0.000007756 -0.000011102 0.000008511 -0.000011004 -0.000011038 0.000034365 0.000020745 -0.000003796 -0.000006995 -0.000001002 -0.000018500 0.000028062 -0.000007525 0.000001703 -0.000007074 -0.000006893 -0.000001073 0.000004717 -0.000016676 0.000013738 -0.000002428 -0.000018795 0.000049979 0.000055873 -0.000005016 -0.000003678 0.000020328 -0.000004644 -0.000002140 0.000019655 0.000011180 -0.000026129 -0.000025924 0.000001519 -0.000000262 -0.000012588 -0.000001034 0.000010202 -0.000020977 0.000000074 -0.000002585 0.000010251 0.000001112 -0.000012364 -0.000002820 -0.000009796 0.000003741 -0.000007687 0.000003003 0.000003787 -0.000007252 -0.000005735 0.000001482 0.000000713 0.000000387 -0.000009757 -0.000014236 0.000001565 -0.000004894 -0.000019104 0.000007447 0.000003596 -0.000004725 0.000002905 0.000012261 0.000000390 -0.000002440 0.000004767 -0.000007955 -0.000001985 0.000003391 -0.000007656 0.000006054 -0.000006697 -0.000013958 0.000006309 -0.000001047 -0.000008733 -0.000003966 0.000007389 -0.000002376 0.000005089 -0.000000353 0.000011027 0.000003436 0.000013593 0.000003197 0.000012416 -0.000002119 0.000010824 0.000003720 0.000005632 0.000006670 0.000005794 0.000010194 0.000015028 -0.000007678 0.000003200 0.000008787 -0.000009017 0.000006473 0.000009132 -0.000000640 0.000003481 -0.000003694 -0.000001512 -0.000002623 0.000000126 -0.000002614 0.000006606 0.000006981 -0.000007491 -0.000000253 -0.000009598 -0.000000091 -0.000001031 0.000005405 -0.000004561 -0.000006256 -0.000006198 0.000001488 -0.000003753 0.000002784 -0.000004225 -0.000008926 0.000000968 266.2529999999999 AuxInfo=1/0/N:14,15,20,18,19,10,8,11,16,17,7,6,9,12,13,5,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,15.3/rA:47SONCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s6;s4;s7s8;s9;s3s11;s1;s3;s3;s13;s13;s16;s17;s18s19;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s11;s11;s2;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000216575 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C17H27NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.2529999999999 0 1 AuxInfo=1/0/N:14,15,20,18,19,10,8,11,16,17,7,6,9,12,13,5,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,15.3/rA:47SONCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s6;s4;s7s8;s9;s3s11;s1;s3;s3;s13;s13;s16;s17;s18s19;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s11;s11;s2;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10512.inp" -scrdir="/scratch/" chk=000216575-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 000216575 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 32 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 31.9720718 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000367 0.000089 0.095208 0.025224 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.977859e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1777.1296435660 262 600 262 80 80 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 0 266.2529999999999 AuxInfo=1/0/N:14,15,20,18,19,10,8,11,16,17,7,6,9,12,13,5,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,15.3/rA:47SONCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s6;s4;s7s8;s9;s3s11;s1;s3;s3;s13;s13;s16;s17;s18s19;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s11;s11;s2;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.132812 0.000000 5.913541 5.336977 0.000000 2.858154 1.496805 5.130586 0.000000 1.927961 2.374790 5.533654 1.556552 0.000000 3.337458 2.488379 6.419511 1.552629 2.557184 0.000000 2.854205 2.874320 6.973061 2.565612 1.542723 2.971546 0.000000 3.952729 2.977576 7.697739 2.576780 2.993258 1.546413 2.545441 0.000000 3.253678 2.480998 3.884452 1.549094 2.610690 2.553354 3.968540 3.941537 0.000000 3.332677 3.512001 7.961099 3.009463 2.561915 2.550574 1.545717 1.546447 4.456377 0.000000 3.786755 3.043608 2.530722 2.610732 3.114301 3.964384 4.562687 5.185490 1.544044 5.448004 0.000000 4.920834 4.396828 1.483693 3.958360 4.589641 5.097561 6.072146 6.469969 2.549169 6.861558 1.541682 0.000000 1.841330 5.049102 5.380436 4.034424 2.928570 4.947960 3.940226 5.608372 4.050496 4.865403 3.860183 4.800911 0.000000 7.187520 6.556075 1.477055 6.353529 6.908189 7.511233 8.365566 8.873403 4.979552 9.265363 3.829046 2.449045 6.680357 0.000000 5.704388 5.932303 1.477887 5.591073 5.591140 6.955183 7.012707 8.143116 4.507868 8.132377 3.075794 2.473587 4.734929 2.441616 0.000000 2.860507 5.265916 5.725968 4.597100 3.268665 5.682612 3.974515 6.114856 4.821743 5.189667 4.366125 5.420478 1.416645 7.107854 4.929185 0.000000 2.799079 6.082821 5.256789 4.968184 4.141091 5.819322 5.283371 6.683086 4.585526 6.079458 4.271521 4.782432 1.416995 6.363595 4.449367 2.451973 0.000000 4.168112 6.424941 5.920689 5.851043 4.611899 7.023122 5.328798 7.510856 5.874918 6.589530 5.135016 5.940758 2.449358 7.209569 4.832688 1.413359 2.825801 0.000000 4.126850 7.118656 5.492099 6.155092 5.270119 7.139943 6.364081 7.982178 5.696240 7.308820 5.072236 5.386814 2.450875 6.502061 4.367096 2.827759 1.413592 2.444168 0.000000 4.675761 7.270030 5.816112 6.535104 5.467105 7.666691 6.389048 8.347577 6.262177 7.533261 5.457922 5.933456 2.836082 6.924578 4.561266 2.454716 2.453496 1.414809 1.414439 0.000000 2.460116 2.577092 4.930680 2.178417 1.102167 3.503565 2.192046 3.985402 2.834823 3.519874 2.747189 4.242036 2.705747 6.373747 4.850353 2.692419 3.923422 3.892521 4.832229 4.823682 0.000000 2.907612 3.440088 6.595265 2.175372 2.843786 1.109403 3.394549 2.186288 2.777697 2.839897 4.222767 5.215688 4.637149 7.640696 7.021194 5.586929 5.345631 6.918198 6.729618 7.416597 3.842731 0.000000 4.316345 2.764366 6.497600 2.181712 3.512224 1.109570 3.975807 2.196042 2.745456 3.516347 4.212138 5.128410 5.853416 7.436349 7.244466 6.623840 6.608548 7.917693 7.912869 8.496198 4.333841 1.778666 0.000000 3.823459 2.504878 7.047484 2.811571 2.148962 3.352853 1.107574 2.804928 4.249572 2.178496 4.711677 6.245127 4.723856 8.438032 7.189043 4.558901 6.077247 5.812344 7.066899 6.959685 2.469989 4.048346 4.173456 0.000000 2.979794 3.861138 7.451804 3.519436 2.178325 3.979293 1.106064 3.510292 4.779878 2.193791 5.179410 6.674737 3.728289 8.886850 7.278999 3.510229 5.124170 4.804966 6.080157 5.955381 2.529664 4.227000 5.026463 1.791204 0.000000 2.862080 3.431862 4.225405 2.171440 2.928923 2.739849 4.313766 4.199277 1.106932 4.620532 2.182300 2.825625 3.746633 5.215825 4.686006 4.791079 4.052411 5.837867 5.261777 6.045330 3.302334 2.500997 3.011783 4.832703 5.020419 0.000000 4.273336 2.702918 4.106030 2.159343 3.536454 2.748823 4.723367 4.178655 1.113271 5.019946 2.182366 2.730252 5.155939 4.967260 5.028735 5.924027 5.616233 6.951019 6.705321 7.305312 3.807990 3.100449 2.472959 4.864822 5.644368 1.778547 0.000000 4.646175 3.994721 8.581242 3.528710 3.997071 2.184515 3.509783 1.107123 4.734256 2.193570 6.095481 7.279872 6.408042 9.687483 9.066784 7.015573 7.401382 8.424184 8.749052 9.205839 5.033873 2.499638 2.534266 3.822972 4.359127 4.840704 4.847108 0.000000 4.738601 2.659493 7.816085 2.852912 3.395201 2.175116 2.818352 1.107081 4.254859 2.176789 5.364398 6.674910 6.237717 8.987631 8.354013 6.572430 7.377749 7.928005 8.610331 8.856390 4.204903 3.092638 2.501044 2.624163 3.828063 4.755454 4.354540 1.784602 0.000000 4.309304 4.254076 8.948481 4.011528 3.514507 3.511552 2.183793 2.190761 5.505867 1.106516 6.448235 7.894972 5.733167 10.274459 9.099936 5.890322 6.997457 7.251313 8.172156 8.289053 4.352724 3.851874 4.359839 2.504870 2.529596 5.720044 6.020511 2.544249 2.496630 0.000000 2.901512 4.276479 8.172294 3.422834 2.848033 2.840488 2.180570 2.186981 4.661704 1.109518 5.701062 7.026130 4.543935 9.449686 8.243343 5.057346 5.641160 6.453836 6.916950 7.270923 3.858019 2.680099 3.855539 3.092489 2.506948 4.560615 5.305872 2.508813 3.094394 1.780135 0.000000 4.454321 2.666417 2.728335 2.818685 3.333085 4.268249 4.577753 5.301109 2.188714 5.588691 1.106019 2.168795 4.501964 4.035758 3.378509 4.710628 5.091752 5.436076 5.785831 5.939931 2.796960 4.770851 4.459714 4.464337 5.222609 3.099855 2.579800 6.283317 5.254722 6.487937 6.036083 0.000000 3.205780 3.501445 2.825502 2.901313 2.822846 4.300620 4.301270 5.391146 2.173261 5.341228 1.105479 2.178366 2.879089 4.231330 2.797378 3.322772 3.314990 4.042114 4.052527 4.370614 2.256679 4.420582 4.788082 4.586566 4.702523 2.488561 3.090243 6.334339 5.676209 6.328356 5.484554 1.782912 0.000000 4.859325 0.991626 5.311299 2.030279 3.252488 2.715695 3.800970 3.363280 2.581187 4.221290 3.219907 4.328460 5.810200 6.375549 6.132452 6.121789 6.722148 7.237701 7.762836 7.993208 3.464481 3.702925 2.575983 3.416696 4.823853 3.585078 2.374395 4.232982 2.941419 4.943893 4.968595 2.796415 3.935777 0.000000 4.718613 5.030551 2.164024 4.277114 4.828430 5.226692 6.359705 6.673487 2.792560 7.022816 2.185642 1.124830 4.592982 2.808273 2.751257 5.444040 4.304083 5.948433 4.949066 5.736346 4.618091 5.104731 5.296975 6.710849 6.909805 2.607731 3.056780 7.390020 7.047275 8.102331 7.012352 3.096865 2.516456 5.016148 0.000000 5.609997 4.446656 2.098150 4.168697 5.111312 5.131210 6.516231 6.538545 2.742872 7.163672 2.168627 1.108781 5.746567 2.567026 3.400564 6.394915 5.786477 6.995395 6.465141 7.035508 4.890453 5.340873 4.922695 6.597768 7.249063 3.133481 2.454219 7.277250 6.653056 8.180085 7.401333 2.528850 3.085229 4.129887 1.791752 0.000000 7.266324 7.156239 2.181720 6.737895 7.270833 7.781675 8.782872 9.214343 5.273089 9.594563 4.282446 2.796409 6.741854 1.121322 2.788018 7.327896 6.209943 7.399834 6.320339 6.926491 6.823920 7.755663 7.714273 8.982137 9.278395 5.276786 5.287387 9.961311 9.447507 10.645614 9.656320 4.730198 4.589185 6.998441 2.693350 2.975791 0.000000 7.977708 7.289582 2.121769 7.203694 7.647401 8.446365 9.066267 9.751624 5.912908 10.071933 4.631887 3.403821 7.288350 1.105066 2.668046 7.551411 6.955729 7.474949 6.897704 7.158121 6.997309 8.618897 8.407743 9.078616 9.521532 6.205304 5.948198 10.612688 9.813651 11.049956 10.291213 4.683882 4.918722 7.141640 3.816866 3.580502 1.799085 0.000000 7.594948 6.458494 2.122638 6.376801 7.153089 7.429927 8.565715 8.802495 4.999483 9.367325 4.043597 2.676282 7.323132 1.104993 3.397159 7.794798 7.116827 8.034960 7.403353 7.854674 6.709238 7.639596 7.197366 8.562901 9.200246 5.331959 4.743950 9.569858 8.838994 10.362761 9.620480 4.135731 4.689591 6.114830 3.164070 2.311136 1.800414 1.788046 0.000000 5.004647 5.340094 2.132991 5.029241 4.798090 6.468096 6.143162 7.520446 4.197462 7.359939 2.749572 2.750472 3.936585 3.399777 1.102351 3.943057 3.891798 3.884286 3.854572 3.846817 3.955884 6.578298 6.892582 6.311981 6.324824 4.449999 4.895321 8.493198 7.721609 8.279712 7.498378 2.965906 2.176856 5.694650 3.120836 3.764575 3.822191 3.647710 4.231780 0.000000 6.705451 6.768989 2.117704 6.570189 6.523513 7.978478 7.881745 9.122572 5.538019 9.079456 4.054793 3.418995 5.600577 2.639585 1.104840 5.604940 5.289945 5.279593 4.968033 4.956099 5.693794 8.092965 8.253975 7.980640 8.093239 5.776876 6.007139 10.075706 9.269846 10.009537 9.231548 4.163468 3.792183 6.952532 3.762114 4.206919 3.070639 2.384906 3.639782 1.782894 0.000000 5.598383 6.494758 2.176918 5.908567 5.858392 7.148354 7.329527 8.398341 4.743895 8.349002 3.518423 2.792122 4.556337 2.803551 1.121361 4.963733 3.949934 4.814864 3.788121 4.254270 5.236077 7.038929 7.468656 7.660525 7.549242 4.656523 5.312649 9.253384 8.744453 9.357594 8.312079 4.097256 3.125240 6.720172 2.596066 3.759403 2.686771 3.140873 3.819818 1.796813 1.802032 0.000000 3.015305 4.838552 6.203221 4.376861 2.912604 5.435874 3.255154 5.624892 4.924656 4.585240 4.589897 5.845632 2.184918 7.646464 5.560381 1.095537 3.447069 2.176389 3.922888 3.444220 2.333832 5.496742 6.417193 3.728817 2.660138 5.064283 5.992142 6.562307 5.975208 5.156005 4.610030 4.736971 3.670702 5.769233 6.020192 6.727526 7.984777 8.090664 8.238784 4.512193 6.216638 5.760511 0.000000 2.899908 6.282710 5.372020 5.015111 4.446049 5.661700 5.653279 6.656471 4.466776 6.220889 4.386168 4.709007 2.178086 6.333555 4.749842 3.442608 1.095310 3.920995 2.182540 3.447120 4.437600 5.031242 6.360093 6.508039 5.634799 3.709362 5.399892 7.260513 7.438674 7.198387 5.682480 5.351199 3.618233 6.818828 4.016903 5.619403 6.031249 7.037979 7.020935 4.396858 5.670465 4.103013 4.350595 0.000000 5.032823 6.869905 6.502171 6.495875 5.207791 7.717332 5.728195 8.073591 6.635248 7.080794 5.815551 6.665938 3.439076 7.797279 5.393016 2.172720 3.921632 1.095855 3.439537 2.181381 4.396026 7.718755 8.620045 6.065529 5.107376 6.723866 7.687951 9.024632 8.386384 7.627388 7.047919 5.937851 4.766046 7.709457 6.800610 7.697589 8.087624 7.947449 8.620851 4.404563 5.674243 5.520474 2.496370 5.016825 0.000000 4.971600 7.989488 5.783488 6.973617 6.217942 7.902634 7.371400 8.839919 6.345763 8.241485 5.708756 5.758270 3.440676 6.586693 4.621773 3.923587 2.173522 3.439866 1.095848 2.181450 5.820009 7.413884 8.608067 8.093813 7.126687 5.811073 7.282485 9.557576 9.505898 9.135448 7.791378 6.491384 4.774448 8.564513 5.174158 6.813294 6.238026 6.945277 7.536512 4.348078 5.138260 3.830137 5.018677 2.506808 4.349414 0.000000 5.771010 8.229111 6.325441 7.564240 6.513306 8.736584 7.408825 9.420696 7.233733 8.592376 6.311900 6.648550 3.931511 7.316645 4.948009 3.447028 3.446510 2.182137 2.182324 1.095429 5.807562 8.500135 9.546486 7.926208 6.935268 7.038843 8.247079 10.291931 9.899578 9.319490 8.343646 6.736477 5.251729 8.934578 6.463125 7.756456 7.297536 7.403423 8.313300 4.339214 5.121994 4.623313 4.347744 4.353286 2.515998 2.517050 0.000000 C17H27NOS 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 0 266.2529999999999 AuxInfo=1/0/N:14,15,20,18,19,10,8,11,16,17,7,6,9,12,13,5,4,3,2,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,9.3,10.3,15.3/rA:47SONCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s4;s5;s6;s4;s7s8;s9;s3s11;s1;s3;s3;s13;s13;s16;s17;s18s19;s5;s6;s6;s7;s7;s9;s9;s8;s8;s10;s10;s11;s11;s2;s12;s12;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3415061 0.2346316 0.1575320 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= 15931 NPrTT= 78315 LenC2= 14275 LenP2D= 44096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.07D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 259 259 259 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1190.42498172248 -1190.52500586393 -0.100024141452 -1190.83362885000 -0.308622986072 -1190.84496657491 -0.011337724911 -1190.85939110929 -0.014424534380 -1190.86048231039 -0.001091201100 -1190.86055456377 -0.000072253382 -1190.86056454473 -0.000009980954 -1190.86066816767 -0.000103622944 -1190.86067199229 -0.000003824614 -1190.86067063792 0.000001354366 -1190.86067249603 -0.000001858107 -1190.86067252887 -0.000000032847 -1190.86067252952 -0.000000000651 -1190.86067252954 -0.000000000019 -1190.86067252958 -0.000000000035 -1190.86067253 16 1.185510250716e+03 -6.343355620973e+03 2.189855054162e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228160 IEndB= 228160 NGot= 402653184 MDV= 402510571 LenX= 402510571 LenY= 402441486 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= 402652448 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= 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= 1.46D-14 1.00D-09 XBig12= 3.26D+02 7.11D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 6.78D+01 2.11D+00. 141 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 2.14D-01 5.10D-02. 141 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 3.86D-05 4.76D-04. 67 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 6.18D-09 8.15D-06. 4 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 4.32D-13 5.40D-08. 2 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 9.74D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 637 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.190 -32.504 194.216 3.217 10.863 174.211 391.909 -69.068 302.802 9.014 18.630 363.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8414.700S 2017-11-22T07:33:33.000+01:00 -88.07821 -18.75505 -13.97953 -9.95832 -9.93886 -9.92949 -9.91224 -9.91195 -9.91176 -9.91101 -9.90925 -9.90918 -9.90262 -9.89809 -9.89132 -9.89107 -9.88853 -9.88542 -9.88483 -9.87969 -7.67939 -5.70267 -5.69770 -5.68867 -0.92267 -0.82486 -0.78504 -0.75676 -0.70927 -0.70701 -0.68015 -0.67329 -0.66431 -0.62576 -0.62367 -0.60635 -0.55833 -0.54997 -0.54877 -0.53225 -0.51649 -0.50138 -0.48249 -0.45910 -0.43420 -0.42559 -0.41945 -0.40893 -0.40653 -0.40328 -0.39885 -0.39305 -0.38629 -0.37991 -0.37855 -0.36672 -0.35283 -0.34610 -0.34101 -0.33458 -0.33192 -0.33035 -0.32256 -0.31341 -0.31024 -0.30894 -0.30362 -0.29811 -0.29729 -0.28769 -0.27956 -0.27595 -0.26738 -0.26164 -0.25534 -0.23793 -0.23072 -0.21532 -0.18560 -0.15089 -0.04591 -0.04252 0.00969 0.01962 0.05297 0.07859 0.08113 0.09187 0.09515 0.09657 0.10885 0.10991 0.11742 0.11839 0.12029 0.12075 0.12381 0.13037 0.13738 0.14139 0.14377 0.14780 0.15456 0.15780 0.16321 0.16667 0.17451 0.18097 0.18157 0.18399 0.19114 0.19223 0.19567 0.19953 0.20399 0.20748 0.20922 0.21558 0.22295 0.22790 0.22805 0.23145 0.23778 0.24437 0.24548 0.25465 0.25543 0.26630 0.26848 0.27935 0.28508 0.29296 0.29937 0.30776 0.31377 0.31925 0.32150 0.33147 0.33450 0.34178 0.35036 0.35213 0.36041 0.36317 0.36713 0.36939 0.37183 0.38517 0.38871 0.39355 0.40053 0.40322 0.41216 0.41590 0.42282 0.42945 0.43529 0.43984 0.44750 0.45355 0.46882 0.47008 0.47597 0.48406 0.48778 0.49232 0.50524 0.52301 0.52343 0.54172 0.54599 0.56016 0.57802 0.58786 0.59368 0.61375 0.61868 0.63284 0.64446 0.65285 0.67585 0.68295 0.69642 0.72271 0.73949 0.76337 0.78058 0.80936 0.81058 0.82773 0.85339 0.86406 0.86823 0.89383 0.90860 0.91705 0.93358 0.93931 0.95729 0.96168 0.97446 0.98032 1.01210 1.01742 1.02206 1.03280 1.03749 1.04766 1.05242 1.06919 1.07382 1.10358 1.11890 1.12241 1.12548 1.14098 1.14590 1.15768 1.16612 1.17164 1.18336 1.19867 1.20672 1.21109 1.24165 1.25093 1.26803 1.28043 1.29352 1.31720 1.35306 1.39523 1.44882 1.45819 1.48755 1.49713 1.57054 1.77584 5.17979 5.22735 5.32880 7.53682 22.29422 22.46128 22.53619 22.54117 22.54948 22.58553 22.60345 22.60780 22.62303 22.63704 22.66086 22.67189 22.68032 22.70029 22.70372 22.71039 22.76959 31.54529 41.56527 191.79494 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 S 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 0.147971 -0.473740 -0.075259 0.376576 -0.585900 -0.487292 -0.395698 -0.377695 -0.471003 -0.395017 -0.390542 -0.361629 -0.133191 -0.616360 -0.621558 -0.200869 -0.286665 -0.232701 -0.209498 -0.242096 0.326794 0.217785 0.199143 0.234344 0.208530 0.224215 0.184552 0.194290 0.208039 0.206870 0.211004 0.229207 0.236283 0.329866 0.171966 0.202357 0.183012 0.220374 0.222642 0.242085 0.212939 0.182702 0.246316 0.248350 0.229151 0.228664 0.230683 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 S O N C C C C C C C C C C C C C C C C C 0.147971 -0.143874 -0.075259 0.376576 -0.259106 -0.070364 0.047176 0.024635 -0.062236 0.022858 0.074948 0.012693 -0.133191 0.009669 0.016169 0.045447 -0.038315 -0.003549 0.019166 -0.011412 0.00000 -2.92828897e-01 -3.56753126e-01 -2.80786393e-01 2.51189936e+02 -3.25035106e+01 1.94215918e+02 3.21714867e+00 1.08631920e+01 1.74210568e+02 -11.8059 -5.4748 -0.0013 -0.0003 0.0006 8.2943 15.0599 28.4633 35.3404 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 13.2280 28.3243 35.2789 39.1860 61.2133 69.1813 99.8581 107.8412 126.7034 152.9298 178.7924 192.7610 215.0425 221.4867 235.6191 238.3825 246.4133 255.6148 271.1646 317.3662 328.0576 342.9613 364.3279 390.2380 398.6229 413.8802 420.8042 438.9193 468.0226 482.8794 497.9004 530.5505 609.2088 612.2082 673.9511 690.2308 696.0557 729.5438 746.5873 748.0892 801.0471 816.8472 833.2448 840.6163 844.1572 891.4207 905.6836 908.1019 921.5640 960.7291 967.7849 984.7061 989.2088 1014.8801 1016.7278 1026.7766 1031.7233 1050.3639 1056.0241 1071.0955 1073.5841 1075.6600 1082.2868 1087.8637 1094.3441 1107.0279 1122.0692 1128.7463 1143.1664 1158.2750 1170.8878 1177.9749 1185.6457 1201.6891 1221.0537 1242.2040 1251.6126 1261.0277 1267.2634 1288.2324 1296.8852 1301.3752 1304.2035 1334.5871 1337.7502 1340.8629 1345.9463 1356.2516 1369.4566 1372.5906 1375.3235 1418.0593 1425.9741 1440.2088 1443.5512 1447.7534 1458.5016 1459.0586 1460.3407 1461.2949 1465.5364 1473.2627 1473.9254 1476.4787 1481.7879 1487.9325 1582.7520 1589.3622 2807.7688 2836.5097 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