Gaussian 09 GINC-KIMIK2131 CBGUSER 000051159 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 345.76929999999976 0 1 AuxInfo=1/0/N:24,25,8,20,21,23,18,19,12,13,16,17,10,11,15,14,9,5,22,7,6,1,4,3,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:55ClSiONCC3C3CCC3C3C3C3CCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s3s5;s6;s6;s7;s7;s3;s4s14;s10;s11;s12;s13;s4;s4;s1s16s17;s18s19;s20;s21;s5;s5;s8;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13988.inp" -scrdir="/scratch/" chk=000051159.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051159 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 35 28 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 23 24 24 24 25 25 25 22 5 6 7 8 9 14 15 20 21 9 26 27 10 11 12 13 28 29 30 31 32 16 33 17 34 18 35 19 36 15 37 38 39 40 22 41 22 42 23 43 23 44 24 45 46 25 47 48 49 50 51 52 53 54 55 1.721 1.874 1.8904 1.8906 1.8704 1.4211 1.4215 1.4624 1.4625 1.4624 1.5264 1.0963 1.0955 1.3949 1.3949 1.395 1.395 1.0944 1.0944 1.0943 1.0967 1.0968 1.3948 1.0875 1.395 1.0856 1.3949 1.0862 1.3949 1.0875 1.5202 1.0968 1.0951 1.0928 1.0973 1.3947 1.0869 1.395 1.0871 1.3949 1.0861 1.3948 1.0861 1.5192 1.0975 1.0951 1.5194 1.0973 1.0948 1.086 1.0942 1.0947 1.0958 1.0946 1.0946 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 5 5 5 6 6 7 9 15 15 20 2 2 2 9 9 26 2 2 10 2 2 12 2 2 2 28 28 29 3 3 3 5 5 31 6 6 16 6 6 17 7 7 18 7 7 19 3 3 3 15 15 37 4 4 4 14 14 39 10 10 22 11 11 22 12 12 23 13 13 23 4 4 4 24 24 45 4 4 4 25 25 47 1 1 16 18 18 19 20 20 20 50 50 51 21 21 21 53 53 54 2 2 2 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 7 8 7 8 8 14 20 21 21 9 26 27 26 27 27 10 11 11 12 13 13 28 29 30 29 30 30 5 31 32 31 32 32 16 33 33 17 34 34 18 35 35 19 36 36 15 37 38 37 38 38 14 39 40 39 40 40 22 41 41 22 42 42 23 43 43 23 44 44 24 45 46 45 46 46 25 47 48 47 48 48 16 17 17 19 49 49 50 51 52 51 52 52 53 54 55 54 55 55 110.1546 112.3345 109.2227 102.2319 112.5002 110.2979 111.529 110.4595 110.4558 110.4546 116.0991 108.2602 108.8758 109.0907 106.9402 107.2429 120.012 119.9865 120.0015 120.0166 119.9921 119.9913 110.449 111.3114 111.2251 107.8756 107.746 108.09 109.9303 109.8117 109.1677 110.8431 108.9168 108.1283 120.0069 121.5102 118.4827 119.9951 122.364 117.6393 120.0001 122.0253 117.9745 120.0048 121.5347 118.4603 108.7468 109.1231 110.2074 108.988 112.0229 107.7044 110.6776 112.7176 111.7685 104.4237 110.5583 106.3857 119.9944 119.2038 120.8019 119.992 119.23 120.7779 120.0013 120.0037 119.9948 119.9971 120.0202 119.9827 111.1851 111.8655 110.2666 109.3792 106.8283 107.1097 111.1855 112.1116 110.3649 109.665 105.6315 107.6205 119.9981 119.9917 120.0102 120.0054 119.9885 120.006 112.6004 111.8128 109.4379 109.0319 106.4718 107.209 112.467 112.3824 109.4105 109.0733 106.0418 107.1367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 6 6 8 8 5 5 5 6 6 6 7 7 7 14 14 14 9 9 9 20 20 20 21 21 21 15 15 15 21 21 21 15 15 15 20 20 20 2 2 2 26 26 26 27 27 27 2 2 11 11 2 2 10 10 2 2 13 13 2 2 12 12 6 6 33 33 6 6 34 34 7 7 35 35 7 7 36 36 3 3 3 37 37 37 38 38 38 10 10 41 41 11 11 42 42 12 12 43 43 13 13 44 44 4 4 4 45 45 45 46 46 46 4 4 4 47 47 47 48 48 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 9 26 27 9 26 27 9 26 27 10 11 10 11 10 11 12 13 12 13 12 13 28 29 30 28 29 30 28 29 30 5 31 32 15 37 38 14 39 40 14 39 40 24 45 46 24 45 46 25 47 48 25 47 48 3 31 32 3 31 32 3 31 32 16 33 16 33 17 34 17 34 18 35 18 35 19 36 19 36 22 41 22 41 22 42 22 42 23 43 23 43 23 44 23 44 4 39 40 4 39 40 4 39 40 1 17 1 17 1 16 1 16 19 49 19 49 18 49 18 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 55 -163.7896 73.1758 -43.1 82.958 -40.0766 -156.3523 -39.7549 -162.7895 80.9347 -179.5923 0.4507 -60.0035 120.0396 58.2911 -121.6659 -121.9356 58.0537 120.016 -59.9948 0.169 -179.8418 -56.5931 63.2154 -176.1828 66.0493 -174.1422 -53.5403 179.4848 -60.7067 59.8951 -179.3376 58.4599 -59.9227 -179.9933 61.2333 -56.8402 79.2752 -164.196 -44.4271 -158.2276 -41.6988 78.0701 -177.502 59.8832 -59.2018 60.0001 -62.6147 178.3002 57.4985 -65.6654 174.3782 179.9986 56.8347 -63.1218 -62.1683 59.4202 178.2637 60.431 -177.9805 -59.137 176.1094 -62.3021 56.5415 -179.958 -0.1107 -0.001 179.8462 179.953 -0.5344 -0.0039 179.5086 179.9752 -0.079 -0.014 179.9318 -179.9655 -0.1401 0.0237 179.8491 0.0074 179.9614 -179.8444 0.1095 0.0026 179.8992 -179.5327 0.3639 0.004 -179.8514 -179.944 0.2006 -0.0233 179.9059 -179.8541 0.0752 59.2562 -62.2967 -176.3481 178.1144 56.5615 -57.4899 -62.8008 175.6463 61.5948 179.943 -0.0088 -0.0102 -179.962 -179.948 0.0038 0.157 -179.8912 -0.0037 -179.8848 179.8517 -0.0293 0.0133 179.8944 -179.916 -0.0349 -74.3134 48.8523 167.4839 49.7245 172.8902 -68.4782 165.3327 -71.5017 47.13 -83.3449 40.2095 159.089 41.2108 164.7651 -76.3554 156.9194 -79.5262 39.3532 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 304 330 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 55 55 55 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= 23871 NPrTT= 117016 LenC2= 20240 LenP2D= 60760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 6.52D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 304 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00181 0.00303 0.00353 0.00423 0.00516 0.00642 0.00847 0.00895 0.01019 0.01123 0.01440 0.01560 0.01723 0.02118 0.02136 0.02146 0.02154 0.02156 0.02156 0.02157 0.02158 0.02164 0.02170 0.02184 0.02205 0.02234 0.02276 0.02411 0.02462 0.02516 0.03164 0.04248 0.04283 0.04480 0.04686 0.04992 0.05189 0.05416 0.05518 0.05634 0.05650 0.05674 0.05752 0.05762 0.05778 0.05896 0.05913 0.06122 0.06145 0.06361 0.06790 0.07329 0.08686 0.09559 0.09767 0.09930 0.11325 0.11370 0.12609 0.13023 0.13107 0.13294 0.13526 0.13763 0.14303 0.15251 0.15707 0.15780 0.15836 0.15929 0.15987 0.15990 0.16000 0.16002 0.16011 0.16014 0.16021 0.16041 0.16074 0.16096 0.16149 0.16250 0.16664 0.17172 0.18924 0.19011 0.20009 0.20541 0.20786 0.21224 0.21383 0.21985 0.22004 0.22142 0.22353 0.22531 0.22910 0.23737 0.24199 0.24999 0.25154 0.26028 0.26520 0.27787 0.28492 0.30004 0.30643 0.30740 0.31135 0.31623 0.33667 0.33973 0.33983 0.34050 0.34054 0.34090 0.34108 0.34138 0.34185 0.34227 0.34254 0.34281 0.34311 0.34322 0.34330 0.34348 0.34396 0.34480 0.34543 0.34665 0.34889 0.35127 0.35168 0.35200 0.35247 0.35278 0.35301 0.35355 0.35539 0.35547 0.37967 0.38502 0.41159 0.41941 0.42314 0.42346 0.42451 0.42814 0.43086 0.46227 0.46280 0.46398 0.46515 0.46526 0.46624 0.46813 0.49688 1.05306 RFO step: Lambda=-6.46129464D-08. 1 2 3 0.00200028 0.00000174 0.00000000 0.00000113 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 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 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0.00007 -0.00002 0.00004 -0.00007 -0.00002 -0.00001 -0.00007 -0.00002 -0.00008 -0.00139 -0.00126 -0.00141 -0.00142 -0.00129 -0.00144 -0.00128 -0.00114 -0.00130 -0.00135 -0.00116 -0.00134 -0.00125 -0.00106 -0.00123 -0.00126 -0.00108 -0.00125 3.45485 3.66142 3.63381 3.62250 3.61455 2.78250 2.76934 2.80368 2.81471 2.81742 2.89773 2.09123 2.09418 2.68645 2.69029 2.69284 2.68818 2.08946 2.08697 2.08836 2.10497 2.10444 2.67406 2.07201 2.67215 2.07411 2.67325 2.07561 2.67339 2.07307 2.89734 2.10541 2.10301 2.08385 2.12513 2.65891 2.06765 2.66039 2.06741 2.67319 2.07250 2.67111 2.07199 2.91258 2.12142 2.08748 2.91290 2.12236 2.08608 2.07223 2.08673 2.08664 2.08953 2.08683 2.08619 2.08920 1.86491 1.95559 1.92953 1.89298 1.90145 1.91764 1.95576 1.96393 1.95042 1.94938 1.99616 1.90571 1.88887 1.90463 1.89258 1.87194 2.12498 2.10942 2.04879 2.10177 2.11566 2.06541 1.95281 1.90158 1.93569 1.89824 1.89194 1.88192 1.88604 1.91658 1.90497 1.93401 1.94044 1.88179 2.12735 2.09364 2.06219 2.12765 2.09614 2.05940 2.10251 2.10246 2.07821 2.11406 2.09114 2.07797 1.91152 1.92138 1.91478 1.88135 1.96270 1.87140 2.01611 1.88473 1.94979 1.86735 1.86962 1.86950 2.06828 2.11108 2.10383 2.06762 2.11148 2.10409 2.10410 2.08634 2.09274 2.09398 2.09195 2.09725 1.98328 1.93933 1.88029 1.91486 1.88204 1.85859 1.99293 1.93781 1.87023 1.90867 1.88841 1.86007 2.07943 2.07708 2.12668 2.08629 2.09924 2.09766 1.96681 1.92100 1.91846 1.88882 1.87204 1.89473 1.97022 1.92573 1.91502 1.88607 1.87041 1.89412 -2.46799 1.67570 -0.35654 1.74419 -0.39531 -2.42754 -0.40124 -2.54074 1.71021 2.38147 -0.76035 -1.79039 1.35098 0.29649 -2.84533 -1.09733 2.07339 3.13152 0.01906 1.05481 -2.05765 -1.04576 1.05376 3.12256 0.99857 3.09810 -1.11629 3.07007 -1.11359 0.95520 3.01564 0.90420 -1.15518 2.95400 0.88838 -1.16706 1.14832 -3.04577 -0.99435 -2.92522 -0.83613 1.21529 -2.88509 1.22846 -0.80120 1.18790 -0.98173 -3.01140 1.09488 -1.07268 -3.09743 -2.97078 1.14485 -0.87990 -1.06208 1.03847 3.13094 1.07801 -3.10462 -1.01215 3.11171 -1.07092 1.02154 -3.13752 0.00070 0.00429 -3.14067 3.13780 -0.00374 -0.00401 3.13763 -3.10919 0.03551 0.00410 -3.13439 3.11531 -0.02208 0.00226 -3.13513 -0.00223 3.13985 -3.14051 0.00158 0.00167 -3.14110 -3.13997 0.00044 -0.00704 3.13260 3.13149 -0.01205 -0.00573 3.13961 3.13168 -0.00616 1.06674 -1.03184 -3.03181 -3.12610 1.05850 -0.94147 -1.06701 3.11759 1.11762 3.14044 -0.00029 -0.00164 3.14082 -3.14017 0.00056 0.00260 -3.13985 0.00353 -3.13913 -3.13610 0.00443 0.00281 -3.13773 3.14064 0.00010 -1.20676 0.90333 2.98943 0.97603 3.08612 -1.11097 2.99353 -1.17956 0.90653 -1.26145 0.85081 2.93694 0.92163 3.03388 -1.16317 2.94110 -1.22983 0.85630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.009101 0.002001 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.325059e-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 R50 R51 R52 R53 R54 R55 R56 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 21 23 24 24 24 25 25 25 22 5 6 7 8 9 14 15 20 21 9 26 27 10 11 12 13 28 29 30 31 32 16 33 17 34 18 35 19 36 15 37 38 39 40 22 41 22 42 23 43 23 44 24 45 46 25 47 48 49 50 51 52 53 54 55 1.8282 1.9376 1.9229 1.917 1.9128 1.4724 1.4654 1.4836 1.4894 1.4909 1.5334 1.1066 1.1082 1.4216 1.4237 1.425 1.4225 1.1057 1.1044 1.1051 1.1139 1.1136 1.4151 1.0965 1.414 1.0976 1.4146 1.0984 1.4147 1.097 1.5332 1.1142 1.1129 1.1027 1.1246 1.407 1.0942 1.4078 1.094 1.4146 1.0967 1.4135 1.0965 1.5413 1.1226 1.1047 1.5414 1.1231 1.1039 1.0966 1.1043 1.1042 1.1057 1.1043 1.104 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 5 5 5 6 6 7 9 15 15 20 2 2 2 9 9 26 2 2 10 2 2 12 2 2 2 28 28 29 3 3 3 5 5 31 6 6 16 6 6 17 7 7 18 7 7 19 3 3 3 15 15 37 4 4 4 14 14 39 10 10 22 11 11 22 12 12 23 13 13 23 4 4 4 24 24 45 4 4 4 25 25 47 1 1 16 18 18 19 20 20 20 50 50 51 21 21 21 53 53 54 2 2 2 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 6 7 8 7 8 8 14 20 21 21 9 26 27 26 27 27 10 11 11 12 13 13 28 29 30 29 30 30 5 31 32 31 32 32 16 33 33 17 34 34 18 35 35 19 36 36 15 37 38 37 38 38 14 39 40 39 40 40 22 41 41 22 42 42 23 43 43 23 44 44 24 45 46 45 46 46 25 47 48 47 48 48 16 17 17 19 49 49 50 51 52 51 52 52 53 54 55 54 55 55 106.8476 112.0462 110.5362 108.4538 108.943 109.9017 112.0529 112.5369 111.7418 111.6933 114.3683 109.1951 108.2223 109.1289 108.4279 107.2613 121.7701 120.846 117.384 120.422 121.2189 118.3396 111.8577 108.961 110.9311 108.7631 108.3973 107.8252 108.0687 109.8108 109.1478 110.8089 111.1747 107.817 121.8901 119.9548 118.1548 121.9065 120.1009 117.9926 120.4626 120.4692 119.0679 121.1272 119.8155 119.0569 109.5294 110.0869 109.7112 107.7862 112.4549 107.2195 115.5248 107.9822 111.7131 106.9967 107.1149 107.1113 118.5053 120.952 120.5426 118.4678 120.978 120.5542 120.5591 119.5378 119.903 119.9767 119.858 120.1649 113.6348 111.1184 107.7367 109.7092 107.8335 106.484 114.1875 111.0255 107.1578 109.3551 108.2013 106.5749 119.1452 119.009 121.8458 119.5332 120.2783 120.1885 112.6908 110.0719 109.9195 108.211 107.2587 108.564 112.8811 110.3387 109.7222 108.0565 107.1696 108.5321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 6 6 6 7 7 7 8 8 8 5 5 7 7 8 8 5 5 6 6 8 8 5 5 5 6 6 6 7 7 7 14 14 14 9 9 9 20 20 20 21 21 21 15 15 15 21 21 21 15 15 15 20 20 20 2 2 2 26 26 26 27 27 27 2 2 11 11 2 2 10 10 2 2 13 13 2 2 12 12 6 6 33 33 6 6 34 34 7 7 35 35 7 7 36 36 3 3 3 37 37 37 38 38 38 10 10 41 41 11 11 42 42 12 12 43 43 13 13 44 44 4 4 4 45 45 45 46 46 46 4 4 4 47 47 47 48 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 14 14 14 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 9 26 27 9 26 27 9 26 27 10 11 10 11 10 11 12 13 12 13 12 13 28 29 30 28 29 30 28 29 30 5 31 32 15 37 38 14 39 40 14 39 40 24 45 46 24 45 46 25 47 48 25 47 48 3 31 32 3 31 32 3 31 32 16 33 16 33 17 34 17 34 18 35 18 35 19 36 19 36 22 41 22 41 22 42 22 42 23 43 23 43 23 44 23 44 4 39 40 4 39 40 4 39 40 1 17 1 17 1 16 1 16 19 49 19 49 18 49 18 49 50 51 52 50 51 52 50 51 52 53 54 55 53 54 55 53 54 -141.4294 95.9814 -20.4675 99.9205 -22.6687 -139.1176 -23.0281 -145.6173 97.9338 136.5026 -43.5562 -102.5333 77.4078 17.0665 -162.9924 -62.9391 118.6961 179.365 1.0003 60.3676 -117.9971 -59.8372 60.4459 178.9977 57.2784 177.5615 -63.8867 175.9752 -63.7417 54.8101 172.8356 51.8573 -66.1349 169.2596 50.9125 -66.8522 65.7456 -174.5479 -57.0179 -167.6465 -47.94 69.59 -165.198 70.4934 -45.7953 68.1681 -56.1405 -172.4292 62.8066 -61.3792 -177.389 -170.1279 65.6864 -50.3234 -60.8092 59.5461 179.4301 61.816 -177.8287 -57.9448 178.3428 -61.302 58.582 -179.8158 -0.0174 0.2411 -179.9605 179.8325 -0.1556 -0.2238 179.7881 -178.1683 2.0253 0.2429 -179.5636 178.5211 -1.2304 0.1232 -179.6282 -0.1281 179.8996 -179.93 0.0977 0.0941 -179.9733 -179.9176 0.0151 -0.409 179.4762 179.4002 -0.7146 -0.3268 179.8876 179.4265 -0.3591 61.102 -59.1428 -173.728 -179.1301 60.6251 -53.9601 -61.1619 178.5932 64.0081 179.9307 -0.0118 -0.0969 179.9606 -179.9143 0.0283 0.1527 -179.9047 0.2034 -179.8607 -179.6814 0.2545 0.1615 -179.7745 179.9465 0.0105 -69.0627 51.8291 171.3625 56.0037 176.8955 -63.5711 171.5897 -67.5184 52.0149 -72.1985 48.8145 168.3509 52.8767 173.8897 -66.574 168.5847 -70.4023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.76929999999976 AuxInfo=1/0/N:24,25,8,20,21,23,18,19,12,13,16,17,10,11,15,14,9,5,22,7,6,1,4,3,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:55ClSiONCC3C3CCC3C3C3C3CCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s3s5;s6;s6;s7;s7;s3;s4s14;s10;s11;s12;s13;s4;s4;s1s16s17;s18s19;s20;s21;s5;s5;s8;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3686065 0.0908486 0.0834465 -9.93698 -9.93106 -9.90784 -9.90782 -9.90642 -9.90556 -9.90554 -9.90517 -9.89931 -9.89051 -9.88948 -9.88871 -9.88866 -9.88859 -9.88743 -9.87578 -9.87532 -9.87478 -9.86407 -9.86299 -9.18357 -7.00880 -6.99551 -6.99489 -5.04800 -3.45833 -3.45823 -3.45780 -0.94935 -0.84351 -0.82566 -0.76964 -0.76599 -0.70692 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0.03142 -0.00723 -0.00800 0.01082 0.00863 -0.06239 -0.03610 0.08727 -0.01330 -0.01557 0.08130 -0.06045 -0.10589 -0.01938 0.05207 0.02340 0.00268 -0.04512 -0.08812 0.00001 -0.01019 -0.00902 -0.01317 -0.00092 0.00017 -0.00294 -0.00157 -0.00033 0.01266 -0.02653 -0.00154 0.00772 -0.00730 -0.03069 -0.00182 -0.02025 0.01267 0.03302 0.03161 -0.04300 0.17787 -0.35690 -0.18911 0.20379 0.12493 0.02183 -0.07874 0.17628 -0.12509 0.28166 0.00068 0.39974 0.50457 0.09476 -0.03828 -0.15211 0.30084 0.11728 0.37091 -0.69838 0.23706 0.38347 0.11424 -0.19693 0.69757 0.05602 0.33201 -0.50284 0.07921 0.44761 0.42758 0.66116 0.47628 -0.18438 -0.16397 -0.34557 -0.26472 -0.32264 0.58576 0.35373 -0.20062 -0.26066 0.01661 0.07716 0.21185 -0.11765 0.22320 0.37596 -0.19418 0.15946 0.34377 -0.20187 -0.12340 -0.14586 -0.19062 -0.23341 0.06593 -0.01194 0.28139 0.21444 0.08606 0.33691 0.74142 0.17422 -0.03547 -0.20208 -0.03649 0.26630 0.25948 0.22697 0.06261 -0.02889 -0.06197 0.18678 -0.11137 -0.01293 0.24317 -0.18347 0.17151 -0.44714 0.11458 -0.23604 -0.12961 0.20932 -0.56810 0.03205 0.22880 -0.36031 0.27360 0.86661 0.11852 -0.35288 -0.20006 0.17052 -0.12784 0.64725 -0.34697 -0.06117 -0.05770 -0.33854 0.09958 0.93679 0.07811 0.04717 0.06764 -0.04231 0.14922 -0.39478 -0.20374 -0.10391 0.15846 0.17567 -0.21703 -0.01470 -0.13991 0.02006 0.08784 -0.03359 0.34592 0.03837 -0.74737 -0.51210 0.38518 0.36628 0.01038 0.39540 -0.29862 0.27063 0.17561 0.24759 -0.09904 -0.14866 0.58282 0.21294 -0.09875 -0.60472 -0.49329 -0.18122 0.17811 0.22809 0.42058 -0.12774 -0.48931 0.41123 -0.16308 -0.38659 0.70061 0.61294 0.35160 -0.35886 -0.03830 -0.17595 -0.42995 0.33000 0.66469 1.45407 -0.11595 0.15064 0.35652 -0.40235 0.69197 1.23919 -1.04985 0.28091 -0.40288 0.37730 -0.18481 0.54283 -0.01954 -0.64663 -0.17099 0.88318 -0.01741 -0.33345 0.11773 0.06716 -0.06460 -0.48191 0.33892 -0.12254 0.47759 -0.07543 0.02639 0.00164 -0.01982 0.00984 -0.00182 -0.00182 -0.00062 -0.00044 -0.00817 -0.03388 -0.03712 0.01403 -0.01959 0.00116 -0.00361 -0.03966 -0.03267 -0.04605 -0.00774 0.01361 0.01286 -0.02110 -0.08241 -0.06254 0.04180 -0.01209 -0.02324 0.00030 -0.00526 0.00591 -0.00442 0.00116 -0.00006 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 3.4930 1.9456 -0.1150 4.0000 -173.3636 -154.5897 -158.9736 -0.4723 -3.1343 3.8010 -11.0546 7.7193 3.3354 -0.4723 -3.1343 3.8010 272.6893 -18.2510 21.3015 52.5149 8.0468 11.2636 24.9428 -13.6751 17.9930 -12.9257 -14032.5870 -2651.1159 -1463.0426 0.5022 -20.7433 -53.1703 -5.3950 11.3972 13.1452 -2598.1023 -2397.0665 -672.1967 111.0923 -0.5041 15.8395 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.76929999999976 AuxInfo=1/0/N:24,25,8,20,21,23,18,19,12,13,16,17,10,11,15,14,9,5,22,7,6,1,4,3,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:55ClSiONCC3C3CCC3C3C3C3CCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s3s5;s6;s6;s7;s7;s3;s4s14;s10;s11;s12;s13;s4;s4;s1s16s17;s18s19;s20;s21;s5;s5;s8;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3441806 0.0842534 0.0765393 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= 304 304 304 304 304 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 23871 NPrTT= 117016 LenC2= 19884 LenP2D= 59198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 8.69D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 300 300 300 300 300 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1695.56943876633 -1695.74092680260 -0.171488036278 -1696.12560405715 -0.384677254542 -1696.13232878716 -0.006724730015 -1696.16372199793 -0.031393210767 -1696.16543802988 -0.001716031948 -1696.16551425991 -0.000076230036 -1696.16552389778 -0.000009637866 -1696.16567894058 -0.000155042804 -1696.16567985781 -0.000000917229 -1696.16567999908 -0.000000141266 -1696.16568062948 -0.000000630403 -1696.16568064583 -0.000000016347 -1696.16568064683 -0.000000000999 -1696.16568064698 -0.000000000154 -1696.16568064692 0.000000000064 -1696.16568065 16 1.690745834424e+03 -9.046782469170e+03 3.128831344637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438349731. IVT= 342052 IEndB= 342052 NGot= 4160749568 MDV= 2739882566 LenX= 2739882566 LenY= 2739775849 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.37426100e+00 7.65469373e-01 -4.52489570e-02 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 17 14 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.046295924 -0.008564293 0.001849171 0.004378598 -0.012103837 -0.000884764 -0.005889231 -0.025805679 0.003176328 0.005304678 -0.000267185 0.002180764 0.002191027 0.005062018 0.005804412 0.025015834 0.014327097 -0.000613939 -0.003634802 0.023538917 -0.007793308 -0.000849155 0.001494349 -0.006519262 -0.015045661 0.003185597 0.003494959 -0.004129044 -0.004435326 -0.005045385 -0.007488064 0.001738939 0.004213552 0.005120823 -0.004844085 -0.007075712 -0.002469751 -0.003092408 0.009227169 0.014971267 0.004781353 0.000053901 -0.015443695 0.007299644 0.003968993 -0.003761381 -0.010733465 -0.010734162 -0.009055027 0.006728711 0.010727246 0.006132192 -0.006438648 -0.007496721 -0.002841078 -0.004986821 0.011104342 -0.013080698 -0.002904503 -0.009465805 -0.014369963 -0.012381910 0.006218725 0.030659205 0.006827344 -0.000248253 0.005593208 -0.011638363 0.001317933 0.004134712 -0.001205446 -0.012910722 0.003757280 -0.009982762 0.011036378 -0.000005007 -0.001241824 0.007837831 -0.006595774 0.006055405 0.000832147 -0.003046519 0.006348705 -0.002633109 0.006913167 -0.000375185 0.000485988 -0.001861254 -0.003624738 -0.006123486 -0.000939550 0.007309397 -0.010017379 0.001044087 0.011138633 0.007317601 0.004537454 -0.002851430 -0.002953425 0.004542497 0.004431221 0.003014078 0.000662368 0.005984551 -0.004520672 -0.004921041 0.004419350 0.003234691 0.004304154 0.010188814 0.007457643 0.001453307 0.006377430 -0.010713152 -0.000503630 -0.008533940 0.002084151 0.012636832 0.008657633 -0.000718280 -0.004640508 -0.003563282 -0.002636832 -0.005497889 0.001562474 0.003096577 0.004337114 -0.003563784 -0.004812386 -0.001380737 -0.003442400 0.006139717 0.015668157 0.003563013 0.001042643 -0.003294169 0.007418145 0.002328705 0.016130049 0.000538435 -0.000602596 -0.000599218 0.000154505 -0.007957794 0.002748402 -0.006550342 0.001495815 0.002187768 -0.005715317 0.000667097 -0.005698338 -0.001479490 0.002859402 0.001569865 0.002469051 -0.007005804 0.001253509 0.003124670 0.006429396 -0.005011011 0.002572517 -0.002423334 0.001100564 -0.006971455 0.001208924 0.046295924 0.008356883 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1696.19930287589 -1696.19931858795 -0.000015712059 -1696.19931855878 0.000000029169 -1696.19931865469 -0.000000095909 -1696.19931866162 -0.000000006928 -1696.19931866324 -0.000000001621 -1696.19931866328 -0.000000000042 -1696.19931866337 -0.000000000085 -1696.19931866 8 1.688861947827e+03 -8.906583850267e+03 3.059669245718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438349731. IVT= 342052 IEndB= 342052 NGot= 4160749568 MDV= 2739882566 LenX= 2739882566 LenY= 2739775849 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= 53301 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698943 -65.437820 -18.761362 -13.987641 -9.966182 -9.946311 -9.946083 -9.921941 -9.918592 -9.918351 -9.917849 -9.917255 -9.915855 -9.915344 -9.901071 -9.895962 -9.894053 -9.893042 -9.892024 -9.885394 -9.885112 -9.882904 -9.882165 -9.880671 -9.870069 -9.177973 -7.003639 -6.990080 -6.989712 -5.058617 -3.469482 -3.468794 -3.468609 -0.931437 -0.834852 -0.805007 -0.757413 -0.754009 -0.703304 -0.686073 -0.685253 -0.672116 -0.662470 -0.657695 -0.655556 -0.632447 -0.618875 -0.563529 -0.559513 -0.557335 -0.548058 -0.536176 -0.525906 -0.523138 -0.498721 -0.470436 -0.451414 -0.443602 -0.439952 -0.426423 -0.421060 -0.416292 -0.410285 -0.406376 -0.402302 -0.388672 -0.385066 -0.384364 -0.380153 -0.375267 -0.365480 -0.360604 -0.357313 -0.352694 -0.348836 -0.346403 -0.341587 -0.337128 -0.330797 -0.324912 -0.323597 -0.320552 -0.314844 -0.310751 -0.309417 -0.305440 -0.292631 -0.287162 -0.286187 -0.284159 -0.265557 -0.264789 -0.264526 -0.257389 -0.250376 -0.236216 -0.217104 -0.212788 -0.210474 -0.206097 -0.161826 -0.050378 -0.048140 -0.033183 -0.024096 -0.012068 0.037969 0.060481 0.063336 0.070039 0.076340 0.079209 0.081179 0.088587 0.098193 0.098663 0.106308 0.109655 0.114703 0.119100 0.123096 0.126933 0.128117 0.133331 0.134014 0.138850 0.141335 0.143790 0.145139 0.148537 0.150189 0.156985 0.158775 0.160709 0.166077 0.168609 0.174561 0.176351 0.180548 0.185132 0.188643 0.191003 0.196542 0.199384 0.200882 0.205278 0.206821 0.212010 0.214380 0.222822 0.226685 0.230439 0.238778 0.244704 0.251098 0.257049 0.260228 0.265330 0.267854 0.282129 0.283435 0.288463 0.293931 0.295771 0.304757 0.306682 0.310886 0.312186 0.318293 0.323079 0.327940 0.332419 0.334855 0.338273 0.344816 0.356883 0.358107 0.361207 0.363443 0.368283 0.373918 0.377718 0.378564 0.387677 0.390043 0.394179 0.397872 0.409908 0.410341 0.416084 0.417982 0.420389 0.426678 0.429758 0.431001 0.437106 0.447055 0.447244 0.453883 0.454734 0.461487 0.466289 0.469935 0.475181 0.480711 0.482836 0.503605 0.504735 0.516123 0.521278 0.525224 0.527840 0.536042 0.544808 0.561388 0.572011 0.588085 0.601337 0.614642 0.616146 0.627483 0.637870 0.644269 0.666490 0.682747 0.690667 0.699371 0.705511 0.724123 0.739816 0.748427 0.763979 0.783034 0.791549 0.797259 0.810643 0.824290 0.850768 0.863492 0.881604 0.890594 0.901964 0.910766 0.923083 0.932937 0.934876 0.945529 0.951489 0.959295 0.965637 0.975479 0.982233 0.995562 1.002023 1.009407 1.013054 1.023762 1.032484 1.042082 1.047397 1.055286 1.066206 1.085024 1.089714 1.101358 1.107794 1.109436 1.124588 1.138319 1.142691 1.163474 1.174219 1.184206 1.192411 1.198427 1.200452 1.228487 1.237214 1.255752 1.278934 1.295026 1.305420 1.309609 1.329001 1.344473 1.370457 1.399923 1.414534 1.466094 1.471809 1.538571 1.584248 1.793728 5.082324 5.111759 5.227956 5.695684 5.878631 5.910449 5.914652 8.807427 22.324714 22.361457 22.488056 22.523093 22.531865 22.557094 22.562147 22.569063 22.572959 22.592509 22.617681 22.631744 22.649034 22.651084 22.656533 22.668268 22.685369 22.689180 22.708463 22.778608 22.808143 31.542153 41.537940 143.067988 217.708299 137.016900 92.155221 29.117852 22.049737 15.956585 15.958714 15.959711 15.957376 15.954552 15.954678 15.958944 15.959041 15.955024 15.955147 15.955379 15.955968 15.955868 15.955164 15.955456 15.954898 15.954519 15.956795 15.955951 15.956880 15.955531 21.398064 20.479168 20.497420 20.497493 13.056635 12.090400 12.092618 12.093202 2.462000 1.728146 1.930239 1.565744 2.164289 1.471105 1.609633 1.388072 1.614628 1.736964 1.611357 1.730027 1.537399 1.354854 1.501958 1.375510 1.465593 1.495342 1.551419 1.462816 1.490468 1.410789 1.231472 1.150550 1.316824 1.063026 1.201717 1.287656 1.372371 1.262422 1.065722 1.320436 1.049943 1.179681 1.368331 1.288173 1.196882 1.133083 1.399255 1.172078 1.159239 1.133391 1.127992 1.300754 1.134771 1.187225 1.299320 1.327406 1.199560 1.359148 1.067852 1.143870 1.258951 1.341575 1.532944 1.364321 1.451508 1.745798 2.010722 1.971895 1.534838 1.562242 1.136668 1.629411 1.187684 1.220695 2.007979 1.688349 1.435694 1.424731 1.357906 1.372426 2.617536 1.212748 1.602146 1.303371 1.297702 1.408449 1.233974 1.457437 1.296901 1.311060 1.308978 1.226505 1.658480 1.323465 1.288450 1.314555 1.257812 1.299085 1.130303 1.361051 1.282842 1.301110 1.233833 1.116979 1.250606 1.198237 1.199225 1.148381 1.156926 1.331161 1.413446 1.276966 1.267135 1.284424 1.213378 1.218813 1.301139 1.244510 1.322731 1.290681 1.222000 1.124706 1.270165 1.372823 1.355656 1.369723 1.447534 1.181840 1.193378 1.165621 1.371078 1.370715 1.283756 1.315131 1.353176 1.341788 1.350686 1.452357 1.521672 1.463459 1.505369 1.470711 1.488051 1.597183 1.611749 1.554104 1.711651 1.789886 1.496010 1.578651 1.884252 1.809664 1.855034 1.755085 2.220429 1.727391 1.836394 1.886402 2.059388 1.910756 1.920274 1.926408 2.060398 1.773868 1.708208 2.060973 1.874709 2.259111 1.773077 1.869034 2.160020 1.980164 2.090625 2.070123 2.034072 2.204005 2.030310 1.936266 1.927697 1.748455 1.844370 1.779839 1.662304 1.757293 2.160566 2.081120 2.396567 1.900051 1.990741 1.979533 2.012331 2.223074 1.966268 3.174120 2.355694 2.653672 2.390307 2.816228 2.238856 2.353941 2.605403 2.436693 2.324207 2.614341 2.511934 2.429116 2.417086 2.477032 2.624396 2.733388 2.618110 2.536876 2.594062 2.619077 2.869554 2.831378 2.873053 2.722136 3.005247 2.894511 2.953573 2.926838 2.946633 3.010241 3.033951 2.935851 2.971265 2.969709 2.989940 2.923892 2.958698 2.902648 2.999507 2.772352 2.896209 2.675138 2.791734 2.744838 2.896480 2.756440 2.928095 2.770355 2.646562 2.657498 2.630249 2.646280 2.793224 2.792437 2.691957 2.687974 2.768146 2.745410 2.649373 2.701126 2.870813 2.875423 2.850102 2.830428 2.786514 2.822247 2.743559 2.871652 2.996896 2.962531 2.969583 3.440143 3.456384 5.071549 9.698606 9.731311 9.759180 22.252642 16.519735 16.514168 16.582138 34.856894 57.405263 57.407028 57.400627 57.401493 57.403614 57.409394 57.408613 57.409239 57.407489 57.405656 57.391214 57.389002 57.381722 57.389267 57.389885 57.387678 57.394578 57.395244 57.396222 57.382774 57.381668 80.072264 105.847050 369.962482 561.914770 1.688861947827D+03 PT29216.400S 2017-05-16T05:50:48.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74381 1.22406 0.97425 1.01004 1.08651 0.92226 1.78387 1.80225 1.80299 0.22823 0.22733 0.22723 0.69028 0.91767 0.92752 0.53820 0.94578 0.95835 0.74953 1.22055 0.89661 1.08301 0.81218 0.25256 1.97441 1.97589 1.97553 0.01005 0.00933 0.00946 0.44727 0.46051 0.45618 0.04313 0.12407 0.17304 1.13230 0.85942 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0.18794 -0.03552 -0.03556 0.00306 -0.01260 -0.00982 -0.03193 -0.00074 -0.00038 0.00125 0.00199 0.00282 0.00513 -0.04064 0.01844 -0.01631 0.02989 -0.01241 -0.05950 -0.03885 0.00131 -0.01851 0.03613 -0.09337 -0.03473 -0.04433 -0.01742 -0.01289 -0.01378 0.03433 -0.00185 -0.02853 -0.00163 -0.00358 -0.00653 0.00037 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 0.74383 1.22403 0.97455 1.01047 1.08696 0.92807 1.78194 1.80240 1.80324 0.22895 0.22796 0.22729 0.65813 0.91212 0.92931 0.56941 0.98430 0.97303 0.74954 1.22055 0.89668 1.08358 0.81172 0.27736 1.97277 1.97512 1.97490 0.01079 0.00984 0.00997 0.43274 0.45156 0.44840 0.06978 0.11055 0.15263 1.13240 0.85936 0.94319 0.92964 0.96964 1.12179 1.31467 0.17550 0.37483 0.44839 1.15944 0.83086 0.83172 0.77201 1.14213 0.94575 0.90915 0.32921 0.11279 0.07227 1.17421 0.81424 0.69900 0.80588 0.87329 0.90249 0.92728 0.14380 0.18962 0.26708 1.17442 0.81399 0.72973 0.65010 0.96060 0.73696 0.89081 0.10337 0.24715 -0.10269 1.17441 0.81399 0.72911 0.64473 0.90714 0.92583 0.75770 -0.09847 0.06326 0.23444 1.17416 0.81437 0.70251 0.84496 0.91841 0.90605 0.92793 0.26593 0.22504 0.27960 1.17444 0.81416 0.74387 0.61080 0.78037 0.83955 0.95045 0.02983 0.11360 0.16973 1.17442 0.81401 0.75521 0.55468 0.91164 0.74604 0.94066 -0.01113 0.24181 0.16177 1.17442 0.81400 0.75396 0.55435 0.90933 0.74878 0.94121 -0.04178 0.24335 0.18886 1.17442 0.81389 0.75440 0.59749 0.93320 0.92937 0.73634 0.11090 0.08892 0.21565 1.17442 0.81402 0.75425 0.55666 0.94286 0.90264 0.75314 0.22269 -0.03781 0.23515 1.17442 0.81414 0.74396 0.61646 0.77401 0.88537 0.92332 0.01981 0.13192 0.18641 1.17432 0.81415 0.73020 0.63837 0.89401 0.82604 0.91785 0.13375 0.04756 0.15683 1.17438 0.81406 0.75212 0.52820 0.91832 0.77043 0.92653 0.02286 0.23476 0.08583 1.17439 0.81405 0.75219 0.52887 0.92334 0.77029 0.92166 0.05330 0.23477 0.05947 1.17442 0.81408 0.75457 0.52707 0.93273 0.90859 0.76110 0.13073 -0.01656 0.24569 1.17442 0.81413 0.75439 0.52083 0.92149 0.91726 0.76442 0.03240 0.09626 0.24345 1.17435 0.81423 0.73290 0.61137 0.93116 0.90511 0.78658 0.17143 0.12659 0.04251 1.17435 0.81424 0.73301 0.60863 0.85068 0.87833 0.89317 0.12500 0.12734 0.08398 1.17453 0.81396 0.75144 0.65711 0.74429 0.82307 0.95831 -0.04903 0.25220 -0.02673 1.17443 0.81413 0.75491 0.54268 0.91534 0.92465 0.75925 -0.01337 0.13664 0.24394 1.17424 0.81433 0.72473 0.69410 0.92244 0.88248 0.90378 0.23331 0.15718 0.19944 1.17424 0.81432 0.72400 0.70048 0.93026 0.91124 0.86803 0.23848 0.22743 0.13404 0.50546 0.24756 0.50481 0.26574 0.50350 0.26702 0.50351 0.22471 0.50347 0.25701 0.51567 0.29730 0.51524 0.28385 0.51716 0.24510 0.51691 0.24497 0.50678 0.18171 0.51668 0.23879 0.51369 0.29572 0.51591 0.29374 0.51516 0.25892 0.50839 0.32890 0.51185 0.23430 0.51190 0.23288 0.51710 0.26350 0.51655 0.25971 0.51111 0.31259 0.51963 0.28078 0.51105 0.31731 0.51843 0.27021 0.51660 0.25997 0.51317 0.27565 0.50784 0.24418 0.50957 0.27960 0.51342 0.27207 0.50931 0.24584 0.50961 0.27481 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Cl Si O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.065976 1.341525 -0.269407 -0.105337 -0.796888 -0.204441 -0.152143 -1.058947 -0.226802 -0.289120 -0.286470 -0.354569 -0.318026 -0.269832 -0.333080 -0.227487 -0.232325 -0.232415 -0.239054 -0.296227 -0.288729 -0.099161 -0.252605 -0.706040 -0.722525 0.246982 0.229452 0.229487 0.271775 0.239514 0.187033 0.200908 0.237735 0.238128 0.311507 0.244524 0.190592 0.190347 0.225920 0.162708 0.253855 0.255214 0.219404 0.223738 0.176300 0.199588 0.171637 0.211364 0.223432 0.211179 0.247986 0.210830 0.214513 0.244848 0.215580 0.00000 1.68103129e+00 8.25750413e-01 -1.60178439e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2728 2.0988 -0.4071 4.7778 -172.6246 -157.4104 -161.0757 4.9817 -2.7302 -0.1898 -8.9210 6.2932 2.6279 4.9817 -2.7302 -0.1898 358.3690 -58.6698 1.4248 71.4985 -33.5595 20.4203 14.5970 -4.4168 22.2652 -2.5929 -15486.2549 -2827.3769 -1481.1793 438.2288 -199.2268 372.3267 112.3757 -100.0488 186.5176 -2888.0404 -2509.2363 -773.5551 65.0732 -33.3502 91.8529 0 -1696.1993187 5.93E-9 1.238E-5 -6.6325805,4.6788273,1.9537531,3.7038019,-2.0298542,-0.1411227 C01 [X(C21H30Cl1N1O1Si1)] 1.6810313 0.8257504 -0.1601784 @ -0.000025920 -0.000006166 -0.000008149 0.000004387 0.000024187 0.000004891 -0.000007606 -0.000011057 0.000027597 -0.000028987 -0.000018486 0.000000037 0.000016037 0.000009232 -0.000024197 -0.000027898 -0.000039417 0.000034630 0.000050953 0.000033985 -0.000008947 -0.000012890 0.000014098 0.000001802 -0.000016835 0.000003814 0.000005466 0.000008982 0.000013430 -0.000009843 0.000008991 0.000014911 -0.000016616 -0.000006689 -0.000023093 0.000004801 -0.000009727 -0.000023096 -0.000013423 0.000013853 0.000022202 -0.000010797 0.000019566 0.000025295 0.000016715 -0.000001739 0.000004390 -0.000007241 -0.000016467 -0.000002438 -0.000006714 0.000000439 -0.000006935 -0.000004965 -0.000011937 0.000004963 -0.000003336 0.000014824 0.000013809 -0.000024812 0.000006566 -0.000004181 -0.000000035 0.000045302 -0.000001224 0.000005931 0.000008033 0.000010611 -0.000008934 0.000013065 -0.000007729 0.000005511 -0.000003190 0.000013979 0.000005967 -0.000014114 -0.000006232 -0.000000110 -0.000001826 -0.000008126 0.000008808 0.000011878 -0.000011052 -0.000017168 0.000000760 0.000009094 0.000004185 -0.000003921 -0.000016783 0.000013980 -0.000000207 -0.000000503 0.000002607 -0.000001761 -0.000008239 -0.000003108 0.000002341 -0.000017208 -0.000001287 -0.000005972 -0.000019684 -0.000004702 -0.000010784 0.000002736 -0.000003056 -0.000000292 0.000000439 0.000002527 -0.000008755 -0.000005652 -0.000001277 -0.000003802 -0.000004458 0.000006356 -0.000005978 0.000006512 -0.000003372 -0.000005348 -0.000002855 0.000005371 -0.000001507 -0.000003000 0.000000962 0.000000108 -0.000003658 -0.000005372 -0.000001649 0.000001490 0.000002563 0.000007052 -0.000002240 -0.000004241 0.000000123 0.000005404 0.000011256 -0.000004217 -0.000006467 0.000004940 -0.000001250 0.000005708 -0.000004325 0.000004365 0.000000801 0.000003230 0.000001383 -0.000000679 -0.000001409 0.000004015 0.000010898 0.000001177 -0.000002172 0.000007154 0.000004161 -0.000001539 0.000003459 0.000006295 0.000007632 -0.000003917 0.000001315 0.000001443 0.000001731 0.000000310 -0.000007116 0.000000240 0.000004042 345.76929999999976 AuxInfo=1/0/N:24,25,8,20,21,23,18,19,12,13,16,17,10,11,15,14,9,5,22,7,6,1,4,3,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:55ClSiONCC3C3CCC3C3C3C3CCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s3s5;s6;s6;s7;s7;s3;s4s14;s10;s11;s12;s13;s4;s4;s1s16s17;s18s19;s20;s21;s5;s5;s8;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000051159 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C21H30ClNOSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 345.76929999999976 0 1 AuxInfo=1/0/N:24,25,8,20,21,23,18,19,12,13,16,17,10,11,15,14,9,5,22,7,6,1,4,3,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:55ClSiONCC3C3CCC3C3C3C3CCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s3s5;s6;s6;s7;s7;s3;s4s14;s10;s11;s12;s13;s4;s4;s1s16s17;s18s19;s20;s21;s5;s5;s8;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17480.inp" -scrdir="/scratch/" chk=000051159-Freq.chk nprocshared=8 mem=31GB #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 000051159 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 35 28 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 27.9769284 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000412 0.000082 0.086320 0.023350 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.182995e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2461.8533304514 326 744 326 101 101 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 55 55 55 1.00e+00 60 F C21H30ClNOSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 345.76929999999976 AuxInfo=1/0/N:24,25,8,20,21,23,18,19,12,13,16,17,10,11,15,14,9,5,22,7,6,1,4,3,2/E:(1,2)(4,5)(7,8)(9,10)(11,12)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.3,20.3,21.3/rA:55ClSiONCC3C3CCC3C3C3C3CCC3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s2;s3s5;s6;s6;s7;s7;s3;s4s14;s10;s11;s12;s13;s4;s4;s1s16s17;s18s19;s20;s21;s5;s5;s8;s8;s8;s9;s9;s10;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3441805 0.0842534 0.0765393 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= 23871 NPrTT= 117016 LenC2= 19884 LenP2D= 59198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 8.69D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 300 300 300 300 300 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1695.67077743860 -1695.82784660470 -0.157069166103 -1696.17070370953 -0.342857104825 -1696.17152751181 -0.000823802282 -1696.19817316054 -0.026645648733 -1696.19935254457 -0.001179384028 -1696.19943251719 -0.000079972622 -1696.19944841657 -0.000015899379 -1696.19920293255 0.000245484018 -1696.19920284545 0.000000087103 -1696.19920344200 -0.000000596549 -1696.19920375778 -0.000000315781 -1696.19920377065 -0.000000012869 -1696.19920377163 -0.000000000983 -1696.19920377175 -0.000000000112 -1696.19920377176 -0.000000000014 -1696.19920377 16 1.688862504462e+03 -8.906584284760e+03 3.059669246074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1438350275. IVT= 342596 IEndB= 342596 NGot= 4160749568 MDV= 2739882022 LenX= 2739882022 LenY= 2739775305 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 4160748688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1438023757. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 5.07D+02 8.99D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 9.76D+01 2.01D+00. 165 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 7.58D-01 1.16D-01. 165 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 4.80D-04 2.92D-03. 91 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 8.46D-08 3.23D-05. 8 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 1.03D-11 2.81D-07. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 2.32D-15 6.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 762 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.002 3.301 243.927 -3.802 -5.489 212.676 570.762 -2.854 411.952 -5.953 -18.981 387.625 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6132.700S 2017-05-16T06:03:48.000+02:00 -100.69894 -65.43781 -18.76138 -13.98764 -9.96617 -9.94631 -9.94608 -9.92195 -9.91858 -9.91834 -9.91784 -9.91726 -9.91585 -9.91533 -9.90105 -9.89597 -9.89406 -9.89306 -9.89203 -9.88540 -9.88512 -9.88290 -9.88214 -9.88067 -9.87006 -9.17797 -7.00364 -6.99008 -6.98971 -5.05861 -3.46947 -3.46879 -3.46860 -0.93145 -0.83485 -0.80500 -0.75742 -0.75400 -0.70330 -0.68607 -0.68525 -0.67211 -0.66247 -0.65770 -0.65556 -0.63245 -0.61888 -0.56353 -0.55951 -0.55733 -0.54806 -0.53617 -0.52591 -0.52314 -0.49872 -0.47043 -0.45141 -0.44360 -0.43995 -0.42642 -0.42105 -0.41628 -0.41028 -0.40637 -0.40230 -0.38867 -0.38506 -0.38437 -0.38016 -0.37526 -0.36548 -0.36060 -0.35732 -0.35269 -0.34884 -0.34639 -0.34159 -0.33713 -0.33080 -0.32491 -0.32360 -0.32055 -0.31484 -0.31076 -0.30942 -0.30544 -0.29263 -0.28716 -0.28619 -0.28416 -0.26555 -0.26479 -0.26453 -0.25738 -0.25038 -0.23621 -0.21710 -0.21280 -0.21048 -0.20611 -0.16183 -0.05037 -0.04814 -0.03319 -0.02410 -0.01206 0.03798 0.06048 0.06336 0.07005 0.07636 0.07922 0.08118 0.08860 0.09820 0.09867 0.10631 0.10967 0.11471 0.11911 0.12310 0.12694 0.12812 0.13334 0.13402 0.13886 0.14134 0.14379 0.14514 0.14854 0.15020 0.15699 0.15878 0.16071 0.16608 0.16861 0.17457 0.17635 0.18055 0.18513 0.18866 0.19101 0.19655 0.19938 0.20089 0.20528 0.20684 0.21201 0.21438 0.22282 0.22668 0.23043 0.23878 0.24470 0.25109 0.25705 0.26022 0.26534 0.26785 0.28214 0.28345 0.28848 0.29395 0.29576 0.30476 0.30668 0.31090 0.31220 0.31829 0.32307 0.32795 0.33244 0.33486 0.33829 0.34481 0.35688 0.35813 0.36122 0.36346 0.36829 0.37393 0.37771 0.37859 0.38770 0.39004 0.39419 0.39787 0.40992 0.41034 0.41611 0.41799 0.42038 0.42669 0.42978 0.43103 0.43711 0.44706 0.44725 0.45389 0.45473 0.46150 0.46630 0.46993 0.47518 0.48071 0.48283 0.50360 0.50474 0.51612 0.52130 0.52521 0.52784 0.53604 0.54483 0.56140 0.57205 0.58807 0.60135 0.61465 0.61616 0.62748 0.63786 0.64426 0.66650 0.68273 0.69067 0.69940 0.70555 0.72411 0.73979 0.74844 0.76399 0.78303 0.79156 0.79727 0.81065 0.82430 0.85078 0.86348 0.88162 0.89060 0.90197 0.91077 0.92309 0.93294 0.93489 0.94554 0.95150 0.95930 0.96565 0.97548 0.98224 0.99556 1.00203 1.00943 1.01305 1.02377 1.03252 1.04209 1.04739 1.05529 1.06621 1.08502 1.08974 1.10136 1.10782 1.10944 1.12458 1.13832 1.14269 1.16348 1.17422 1.18421 1.19240 1.19842 1.20045 1.22848 1.23721 1.25576 1.27894 1.29502 1.30541 1.30961 1.32900 1.34447 1.37047 1.39992 1.41453 1.46609 1.47179 1.53857 1.58425 1.79373 5.08232 5.11176 5.22796 5.69569 5.87864 5.91044 5.91465 8.80744 22.32472 22.36145 22.48806 22.52310 22.53187 22.55710 22.56215 22.56906 22.57295 22.59250 22.61768 22.63174 22.64903 22.65109 22.65654 22.66828 22.68537 22.68918 22.70846 22.77862 22.80813 31.54215 41.53792 143.06800 217.70830 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 Cl Si O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.066019 1.342388 -0.269543 -0.105336 -0.796961 -0.204426 -0.152629 -1.059027 -0.226615 -0.289143 -0.286588 -0.354609 -0.317856 -0.269469 -0.333478 -0.227587 -0.232313 -0.232423 -0.239040 -0.296163 -0.288420 -0.099092 -0.252625 -0.705956 -0.722638 0.246909 0.229401 0.229473 0.271703 0.239490 0.186965 0.200896 0.237716 0.238130 0.311514 0.244530 0.190520 0.190267 0.225997 0.162767 0.253881 0.255208 0.219426 0.223741 0.176276 0.199564 0.171566 0.211288 0.223451 0.211149 0.247947 0.210805 0.214527 0.244867 0.215591 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl Si O N C C C C C C C C C C C C C C C C C C C C C -0.066019 1.342388 -0.269543 -0.105336 -0.320651 -0.204426 -0.152629 -0.318361 0.161247 -0.051427 -0.048458 -0.043095 -0.073326 0.111318 0.055287 0.026295 0.022895 -0.012997 -0.015299 0.079677 0.094434 -0.099092 -0.029174 -0.036054 -0.047653 0.00000 1.63578342e+00 -9.26083775e-01 2.70787343e-02 3.62001523e+02 3.30120942e+00 2.43927112e+02 -3.80169988e+00 -5.48893809e+00 2.12676334e+02 -22.5743 -10.6845 -7.0797 -5.2990 -0.0022 -0.0021 -0.0019 8.0772 13.2828 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.1806 6.9500 13.1520 23.9225 29.4540 33.3577 42.1560 49.2878 64.5689 73.8903 89.0817 100.2854 104.9175 118.1547 142.9970 161.1182 164.2116 178.8650 197.1888 202.0075 215.6619 222.7280 234.3778 249.9950 256.1689 270.4429 281.6178 300.9729 323.8690 334.9773 355.1743 385.4252 395.4004 397.8483 421.1928 462.7519 474.1418 478.5318 494.6696 497.3486 553.3126 607.9765 617.0028 622.7568 680.1715 705.4448 706.4253 710.6132 711.9206 724.0789 736.4205 756.3731 789.8889 802.3431 817.8548 827.9233 835.3153 844.0541 866.0655 870.7069 914.9711 919.7217 941.6816 951.9064 957.8551 967.9469 980.5212 985.6002 993.7355 998.6813 1009.2997 1017.8184 1024.4360 1040.4763 1058.3140 1066.2022 1069.0313 1076.4881 1079.8319 1084.5571 1094.9487 1098.0566 1102.7920 1108.0935 1127.2862 1162.2107 1171.3756 1174.8846 1190.0907 1193.5709 1201.8650 1202.9828 1233.2395 1272.2759 1274.0171 1282.1262 1284.6787 1286.2502 1295.2788 1315.4916 1338.1800 1340.2553 1364.5448 1366.1664 1369.5635 1376.4605 1380.5695 1388.2359 1390.9589 1402.3482 1417.1579 1425.2889 1443.5135 1450.5590 1453.9141 1465.9743 1467.6892 1470.8718 1471.1490 1473.4774 1475.5719 1478.2926 1489.4843 1492.9262 1497.7025 1569.1090 1575.6817 1577.1832 1594.6277 2811.3118 2824.1515 2838.3401 2908.4140 2921.9974 2954.5426 2959.1766 2982.7744 2986.3073 2988.8819 2994.6553 3035.9264 3040.1562 3057.7076 3066.1688 3078.7978 3081.4081 3086.1478 3090.9609 3092.7065 3094.0510 3104.2002 3113.1719 3117.5278 3123.1761 3129.9966 3135.5606 3153.3073 3164.2277 3167.1321 2.0753 4.1215 4.2690 4.0703 5.2460 3.5666 3.8727 3.5718 4.1835 3.9890 2.2726 2.9994 4.5765 5.8148 3.5849 1.1570 2.2556 2.4105 3.0930 3.5230 1.9501 1.4624 2.7980 3.2165 3.0938 1.8612 5.0592 2.0649 3.6607 2.6701 5.8602 5.1482 2.8300 2.8625 2.6392 3.1058 2.8680 3.6703 4.7500 3.2832 2.8350 4.7261 5.6789 7.0372 5.2751 4.8110 2.8766 2.8106 2.7491 5.0694 1.6438 1.9502 1.1603 1.1532 1.4254 1.6262 1.2712 1.4243 1.7376 1.2469 1.9622 1.9388 1.3542 1.3165 2.4741 1.3958 1.3806 5.7875 1.3430 4.9524 1.3576 2.7686 2.8952 2.1965 2.2978 4.5769 2.8495 1.7502 1.8984 2.4162 2.3818 2.5580 1.5007 2.2552 1.8369 1.3983 1.0573 1.4284 1.2803 1.3556 1.2792 1.8309 1.3626 1.2321 1.2416 1.2051 1.1980 1.1330 1.2614 1.5392 2.4501 1.5083 3.5571 1.3632 1.3391 3.6844 1.3840 1.2276 1.2247 1.4008 2.1130 1.0916 1.0551 1.0868 1.0775 2.0147 1.0984 1.1525 1.1012 1.5214 1.0703 1.0777 1.0605 1.0725 1.0694 7.1701 5.5099 5.8783 5.6268 1.0713 1.0726 1.0705 1.0547 1.0556 1.1042 1.1049 1.0337 1.0358 1.0359 1.0606 1.0857 1.0867 1.1003 1.0867 1.0980 1.0970 1.0988 1.1004 1.0983 1.0997 1.0905 1.0855 1.0895 1.0905 1.0888 1.0950 1.1012 1.0947 1.0959 0.0006 0.0001 0.0004 0.0014 0.0027 0.0023 0.0041 0.0051 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6.1915 6.1983 6.2389 6.2671 6.2845 6.3431 6.4512 6.4579 6.4769 0.0788 0.0347 0.0298 0.0315 0.1699 0.1444 0.0676 0.2808 0.2612 0.2136 0.7326 1.3856 1.3095 5.7998 0.9390 0.0694 0.6711 0.9902 1.2915 1.4975 0.1592 0.3321 1.6942 1.5444 0.7328 1.3136 0.5041 1.9417 2.5659 4.7422 36.6673 15.9040 0.0231 0.2376 2.5691 4.1240 7.5210 4.8481 9.6166 30.9947 12.5952 9.2938 7.3043 0.8079 8.1322 17.0613 17.1507 6.2936 31.4524 78.0828 48.1142 9.2568 4.4682 6.2396 61.9146 21.0184 1.6726 64.3111 81.3935 0.4948 7.8412 1.5744 0.6659 1.4675 92.2567 1.4824 11.0542 1.1918 0.1142 41.5848 1.9780 2.1215 1.3137 31.7827 16.9274 109.3314 62.4969 2.7762 16.5004 7.8707 6.1954 28.4277 3.1052 47.0242 12.1307 11.5195 0.0618 3.6621 11.1201 13.4135 0.5180 24.2293 22.2309 9.8515 2.0673 18.6464 20.1765 4.3685 12.7815 8.1391 11.2169 31.2671 1.2698 2.1396 5.8685 7.0914 3.2736 15.5034 15.4877 0.3043 26.6468 6.7335 9.3282 4.9669 11.2944 35.6245 11.3287 1.9370 9.3896 7.4344 7.2316 11.4005 4.0036 12.7609 6.7235 4.9814 17.1922 27.4080 2.2332 61.7857 45.2894 330.3480 30.2523 165.2963 75.0844 34.6277 12.8370 23.1235 27.5477 25.9181 18.6556 10.5244 18.5857 17.2473 34.7764 59.9809 19.8844 57.4319 12.9813 40.2640 17.6344 1.1905 12.2524 1.8021 7.5442 41.0577 46.2331 8.7427 1.9514 17 14 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.00 0.02 0.01 0.02 -0.02 0.02 0.00 -0.01 0.04 -0.05 0.03 0.02 0.04 -0.03 0.01 0.00 -0.01 0.00 0.02 -0.01 0.02 0.01 -0.03 0.01 0.02 -0.02 0.02 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.04 0.01 -0.01 0.01 -0.01 -0.02 -0.02 0.06 0.01 -0.07 0.05 0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 0.04 0.01 -0.03 0.02 -0.01 0.14 -0.01 0.05 0.01 -0.03 -0.04 0.01 0.00 0.01 -0.03 0.03 0.01 -0.13 -0.06 -0.01 -0.12 0.00 -0.02 0.05 0.05 -0.02 0.02 0.05 -0.06 0.02 0.01 -0.03 0.02 0.01 -0.04 0.03 0.01 -0.02 -0.01 0.02 -0.02 0.01 0.02 -0.02 0.03 0.02 -0.01 0.00 -0.02 -0.01 0.00 0.04 0.01 -0.01 0.00 -0.02 -0.03 -0.07 0.11 -0.07 0.04 0.08 0.03 -0.09 0.04 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