Gaussian 09 GINC-KIMIK2024 CBGUSER 000092442 EM64L-G09RevD.01 20-Jun-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 429.7274999999997 0 1 AuxInfo=1/0/N:32,26,30,17,20,23,21,27,24,29,28,31,11,13,14,12,25,22,9,10,15,18,19,16,1,8,7,6,3,4,2,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,29.1,30.1,31.1/rA:48ClO1O1O1ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s10;s10;s6s8s11;s2s6s12;s11;s3s7s13;s4s7s14;s13s17;s12;s6;s14s21;s7;s8s22;s24;s22;s25;s5s26;s27;s1s28s30;s5;s17;s20;s21;s23;s24;s24;s26;s26;s27;s28;s29;s29;s30;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27045.inp" -scrdir="/scratch/" chk=000092442.chk nprocshared=4 mem=7GB #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 000092442 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 35 16 16 16 16 14 14 14 12 12 12 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 17 17 20 21 21 22 22 23 24 24 24 25 26 26 26 27 27 28 28 29 29 30 30 32 32 32 31 16 18 19 29 32 15 16 22 18 19 24 15 25 10 11 12 13 14 15 17 16 21 18 20 19 23 20 33 34 23 35 25 27 36 26 37 38 28 29 39 40 30 41 31 42 43 44 31 45 46 47 48 1.7232 1.2219 1.2291 1.2294 1.4214 1.4211 1.3834 1.3997 1.3796 1.4056 1.4071 1.4591 1.3165 1.3732 1.4166 1.4166 1.414 1.4018 1.4031 1.4632 1.3961 1.4872 1.3932 1.4804 1.401 1.4794 1.4024 1.3925 1.0871 1.0869 1.3913 1.0861 1.3947 1.4004 1.087 1.523 1.0964 1.0966 1.4059 1.5239 1.0976 1.0977 1.3991 1.0838 1.3986 1.0861 1.0963 1.0963 1.3942 1.0882 1.0942 1.0943 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 15 15 16 18 18 19 15 10 10 11 9 9 13 9 9 15 9 9 16 10 10 18 10 10 19 6 6 8 2 2 6 11 11 20 3 3 7 4 4 7 13 13 17 12 12 23 6 6 25 14 14 21 7 7 7 26 26 37 8 8 22 24 24 24 29 29 39 22 22 30 25 25 31 5 5 5 26 26 43 27 27 31 1 1 28 5 5 5 46 46 47 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 32 16 22 22 19 24 24 25 11 12 12 13 14 14 15 17 17 16 21 21 18 20 20 19 23 23 8 11 11 6 12 12 20 33 33 7 13 13 7 14 14 17 34 34 23 35 35 25 27 27 21 36 36 26 37 38 37 38 38 22 28 28 29 39 40 39 40 40 30 41 41 31 42 42 26 43 44 43 44 44 31 45 45 28 30 30 46 47 48 47 48 48 111.5255 121.9461 107.6306 130.4233 125.5388 118.1653 116.2913 105.5974 119.6152 118.8076 121.5772 119.0046 119.05 121.9454 118.7013 120.3015 120.9972 118.2804 121.5816 120.138 120.0344 120.827 119.1387 119.895 121.023 119.0819 111.3769 120.2555 128.3676 118.5051 122.2554 119.2395 119.9855 121.0536 118.9609 124.7703 119.0013 116.2282 124.3066 119.3431 116.3502 120.2663 121.3264 118.4073 119.2663 121.465 119.2687 104.2707 133.5177 122.2116 120.2714 121.2803 118.4482 112.5222 109.5188 108.8412 109.7376 109.3464 106.7006 111.1243 129.2815 119.5942 112.8125 110.1779 110.1256 109.1311 109.2473 105.0493 117.4207 122.1624 120.417 118.7425 120.0677 121.1897 108.768 109.5025 109.6603 110.0528 109.9567 108.8891 121.2281 118.4599 120.312 119.5007 119.6964 120.8029 110.5252 110.5246 108.3474 110.1722 108.5985 108.6087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 29 29 29 16 16 22 22 15 15 22 22 15 15 16 16 19 19 24 24 18 18 24 24 18 18 18 19 19 19 25 25 15 15 11 11 12 12 10 10 12 12 10 10 11 11 9 9 14 14 9 9 13 13 9 9 17 17 9 9 15 15 9 9 21 21 9 9 16 16 10 10 20 20 10 10 18 18 10 10 23 23 10 10 19 19 11 11 33 33 12 12 35 35 6 6 27 27 6 6 25 25 7 7 7 37 37 37 38 38 38 8 8 22 22 24 24 24 39 39 39 40 40 40 22 22 41 41 25 25 42 42 27 27 45 45 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 29 29 29 32 32 32 15 15 15 15 16 16 16 16 22 22 22 22 18 18 18 18 19 19 19 19 24 24 24 24 24 24 15 15 25 25 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 21 21 21 21 18 18 18 18 20 20 20 20 19 19 19 19 23 23 23 23 20 20 20 20 23 23 23 23 25 25 25 25 27 27 27 27 26 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 26 43 44 46 47 48 8 11 8 11 2 12 2 12 25 27 25 27 3 13 3 13 4 14 4 14 26 37 38 26 37 38 6 11 22 28 13 14 13 14 15 17 15 17 16 21 16 21 18 20 18 20 19 23 19 23 6 8 6 8 20 33 20 33 2 6 2 6 23 35 23 35 3 7 3 7 17 34 17 34 4 7 4 7 21 36 21 36 13 34 13 34 14 36 14 36 8 28 8 28 30 41 30 41 29 39 40 29 39 40 29 39 40 31 42 31 42 5 43 44 5 43 44 5 43 44 31 45 31 45 1 30 1 30 1 28 1 28 -178.9188 60.7809 -58.641 61.312 -60.9191 -179.8096 -179.9609 0.0308 0.0258 -179.9825 179.9445 -0.0177 -0.0389 179.9989 -0.0286 179.9738 179.9566 -0.0411 -178.7735 1.0772 0.4061 -179.7431 178.8259 -1.0453 -0.3675 179.7613 -88.9881 148.676 32.3732 90.2674 -32.0685 -148.3714 -0.0109 179.9983 -0.0081 179.9873 -0.0172 -179.9814 179.9832 0.019 -179.9713 0.0215 0.0282 -179.9789 179.9839 -0.016 -0.0156 179.9844 179.9953 0.001 -0.0416 179.9641 -179.9605 -0.0046 0.0764 -179.9677 -0.0355 179.9546 179.9716 -0.0382 -0.0094 179.9999 179.9833 -0.0074 -179.9511 0.0096 0.0488 -179.9905 -0.0021 179.9983 179.998 -0.0016 179.3689 -0.4909 -0.6367 179.5035 0.0113 179.9874 -179.983 -0.007 -179.4548 0.4231 0.5884 -179.5336 -0.0138 -179.977 179.9425 -0.0208 -0.0071 -179.9838 179.9839 0.0071 0.017 179.9813 -179.9834 -0.0191 0.0232 -179.9727 -179.9788 0.0253 179.9841 -0.0131 -0.0132 179.9895 -179.187 -56.9541 58.4682 -56.9747 65.2582 -179.3195 59.7403 -178.0268 -62.6045 179.9856 0.0102 -0.0194 -179.9948 -179.2749 -59.3156 60.6307 57.9059 177.8652 -62.1885 -56.4385 63.5208 -176.5329 -0.0043 179.9942 179.9929 -0.0085 -179.9622 0.0024 0.0129 179.9776 179.9742 0.0096 -0.0243 -179.9889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 26106 NPrTT= 135140 LenC2= 19040 LenP2D= 58668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 1.77D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00441 0.00459 0.00909 0.01268 0.01290 0.01296 0.01397 0.01412 0.01432 0.01477 0.01507 0.01633 0.01706 0.01773 0.01775 0.01797 0.01816 0.01866 0.01926 0.01955 0.02041 0.02046 0.02061 0.02074 0.02088 0.02092 0.02101 0.02126 0.02127 0.02129 0.02130 0.02137 0.02142 0.02166 0.02192 0.02231 0.03800 0.04088 0.04466 0.04885 0.05298 0.05444 0.05729 0.08081 0.09444 0.10134 0.10583 0.11162 0.12003 0.12699 0.13569 0.14792 0.15760 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16031 0.16246 0.18431 0.21945 0.21993 0.22248 0.22469 0.22517 0.22679 0.23889 0.24491 0.24536 0.24645 0.24817 0.24989 0.24997 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25005 0.25030 0.25437 0.26894 0.28274 0.30116 0.30133 0.33049 0.33313 0.33748 0.33787 0.33943 0.34031 0.34086 0.34098 0.34215 0.34324 0.34337 0.34454 0.35028 0.35142 0.35168 0.35197 0.35247 0.35277 0.35516 0.35639 0.35955 0.37154 0.37605 0.39124 0.40449 0.40971 0.41543 0.41711 0.42266 0.42413 0.42931 0.43246 0.44209 0.44241 0.44550 0.45087 0.45338 0.45629 0.45737 0.45809 0.46111 0.46331 0.46590 0.47179 0.48180 0.49181 0.59568 0.87682 0.91372 0.93949 RFO step: Lambda=-6.88820321D-07. 1 2 0.00086666 0.00000054 0.00000053 0.00000030 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 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 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-0.00035 -0.00003 -0.00003 0.00007 0.00007 -0.00086 0.00011 -0.00073 0.00025 0.00002 0.00001 -0.00011 -0.00012 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00009 0.00007 0.00005 0.00003 -0.00005 -0.00005 0.00000 0.00000 -0.00070 -0.00032 -0.00122 -0.00016 0.00023 -0.00067 -0.00121 -0.00083 -0.00173 -0.00006 -0.00003 -0.00004 -0.00001 -0.00128 -0.00126 -0.00131 -0.00161 -0.00159 -0.00164 -0.00097 -0.00095 -0.00100 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 3.44425 2.38497 2.39267 2.39293 2.76758 2.76075 2.70527 2.68479 2.67518 2.69230 2.68276 2.81505 2.53634 2.67085 2.71368 2.71852 2.71445 2.70381 2.70307 2.74152 2.66273 2.81807 2.65932 2.81114 2.65872 2.81918 2.65572 2.67648 2.06719 2.06801 2.67883 2.06835 2.71348 2.65746 2.06779 2.91933 2.08371 2.08364 2.66817 2.89546 2.08745 2.08728 2.67034 2.06204 2.65514 2.06371 2.10632 2.10642 2.68241 2.06622 2.10031 2.10034 2.08111 1.95955 2.18924 1.85911 2.23484 2.18114 2.05032 2.05127 1.83789 2.07820 2.07978 2.12521 2.09021 2.08794 2.10503 2.05683 2.09755 2.12880 2.11598 2.09542 2.07178 2.10202 2.09438 2.08677 2.10109 2.09856 2.08353 1.96108 2.08247 2.23963 2.11350 2.17305 1.99663 2.09984 2.07140 2.11195 2.10222 2.14223 2.03873 2.10848 2.13643 2.03827 2.10618 2.06345 2.11356 2.10476 2.06505 2.11338 1.83013 2.31639 2.13667 2.09992 2.06635 2.11692 1.94614 1.86881 1.86852 1.92903 1.92865 1.92092 1.93657 2.24216 2.10446 1.94088 1.91917 1.91837 1.89787 1.89868 1.88789 2.03861 2.12234 2.12224 2.03161 2.11491 2.13666 1.86737 1.92201 1.92207 1.93368 1.93312 1.88598 2.10264 2.09550 2.08505 2.07133 2.05948 2.15237 1.94690 1.94728 1.85583 1.89684 1.90819 1.90808 -3.13693 1.04343 -1.03475 1.06127 -1.06392 3.14023 -3.14139 -0.00080 -0.00025 3.14033 3.14089 -0.00015 -0.00014 -3.14118 0.00026 -3.14011 3.14138 0.00101 -3.13183 0.01268 -0.02354 3.12097 3.13033 -0.01442 0.02206 -3.12269 -1.55110 2.61998 0.56036 1.55972 -0.55239 -2.61201 0.00013 -3.14035 0.00005 3.14082 0.00055 -3.14105 -3.14019 0.00139 -3.14126 0.00015 -0.00054 3.14087 3.14030 -0.00172 -0.00042 3.14075 -3.14023 -0.00110 0.00138 3.14051 3.13840 0.00025 -0.00321 -3.14136 0.00112 3.14153 -3.14028 0.00012 -0.00032 3.14128 3.14109 -0.00051 -3.14026 0.00076 0.00174 -3.14042 0.00041 -3.14047 3.14159 0.00071 3.13898 -0.00560 -0.00016 3.13844 0.00094 -3.14031 3.14009 -0.00116 -3.13561 0.00920 0.00257 -3.13581 -0.00159 3.13910 -3.13977 0.00091 -0.00023 3.14101 3.14136 -0.00058 0.00127 -3.13939 -3.14106 0.00146 -0.00020 -3.14105 3.14033 -0.00052 3.14058 -0.00037 0.00039 -3.14056 -3.13583 -1.03272 1.04376 -1.05924 1.04386 3.12035 1.07138 -3.10870 -1.03222 -3.14043 0.00073 0.00028 3.14144 -3.14056 -1.04520 1.04751 1.02700 3.12236 -1.06812 -1.02539 1.06997 -3.12051 -0.00005 -3.14146 3.14090 -0.00051 3.14109 0.00006 -0.00006 -3.14109 -3.14122 -0.00018 0.00020 3.14124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000263 0.000037 0.003972 0.000867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.915649e-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 1 2 3 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 17 17 20 21 21 22 22 23 24 24 24 25 26 26 26 27 27 28 28 29 29 30 30 32 32 32 31 16 18 19 29 32 15 16 22 18 19 24 15 25 10 11 12 13 14 15 17 16 21 18 20 19 23 20 33 34 23 35 25 27 36 26 37 38 28 29 39 40 30 41 31 42 43 44 31 45 46 47 48 1.8229 1.2621 1.2663 1.2664 1.4645 1.4609 1.4317 1.4208 1.4157 1.4248 1.4197 1.4898 1.3422 1.4135 1.4359 1.4387 1.4364 1.4308 1.4304 1.4508 1.4091 1.4911 1.4073 1.4874 1.407 1.4916 1.4054 1.4162 1.0939 1.0943 1.4175 1.0945 1.4359 1.4062 1.0942 1.5449 1.1026 1.1025 1.4119 1.5321 1.1045 1.1044 1.4131 1.0912 1.405 1.092 1.1146 1.1147 1.4194 1.0934 1.1114 1.1115 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 29 15 15 16 18 18 19 15 10 10 11 9 9 13 9 9 15 9 9 16 10 10 18 10 10 19 6 6 8 2 2 6 11 11 20 3 3 7 4 4 7 13 13 17 12 12 23 6 6 25 14 14 21 7 7 7 26 26 37 8 8 22 24 24 24 29 29 39 22 22 30 25 25 31 5 5 5 26 26 43 27 27 31 1 1 28 5 5 5 46 46 47 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 32 16 22 22 19 24 24 25 11 12 12 13 14 14 15 17 17 16 21 21 18 20 20 19 23 23 8 11 11 6 12 12 20 33 33 7 13 13 7 14 14 17 34 34 23 35 35 25 27 27 21 36 36 26 37 38 37 38 38 22 28 28 29 39 40 39 40 40 30 41 41 31 42 42 26 43 44 43 44 44 31 45 45 28 30 30 46 47 48 47 48 48 112.2523 125.444 106.5159 128.04 124.9642 117.4773 117.5327 105.2947 119.073 119.1606 121.7664 119.7613 119.634 120.6046 117.8506 120.1751 121.9743 121.2388 120.0593 118.7019 120.4429 119.9979 119.559 120.3852 120.2378 119.3767 112.3684 119.3031 128.3285 121.0874 124.5155 114.3971 120.3158 118.6665 121.0177 120.4395 122.7496 116.8108 120.8066 122.4053 116.788 120.6768 118.2066 121.1166 120.5977 118.3002 121.1021 104.8568 132.7254 122.4177 120.3105 118.3861 121.3033 111.4799 107.0593 107.0439 110.5322 110.5118 110.1001 110.9642 128.4501 120.5858 111.1728 109.9625 109.9222 108.7372 108.7752 108.2051 116.8056 121.5987 121.5957 116.3914 121.1823 122.4263 106.9768 110.128 110.132 110.7958 110.7628 108.0574 120.4666 120.0843 119.4491 118.6798 117.9873 123.3329 111.5561 111.5788 106.3035 108.6737 109.3414 109.3346 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 32 32 32 29 29 29 16 16 22 22 15 15 22 22 15 15 16 16 19 19 24 24 18 18 24 24 18 18 18 19 19 19 25 25 15 15 11 11 12 12 10 10 12 12 10 10 11 11 9 9 14 14 9 9 13 13 9 9 17 17 9 9 15 15 9 9 21 21 9 9 16 16 10 10 20 20 10 10 18 18 10 10 23 23 10 10 19 19 11 11 33 33 12 12 35 35 6 6 27 27 6 6 25 25 7 7 7 37 37 37 38 38 38 8 8 22 22 24 24 24 39 39 39 40 40 40 22 22 41 41 25 25 42 42 27 27 45 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 29 29 29 32 32 32 15 15 15 15 16 16 16 16 22 22 22 22 18 18 18 18 19 19 19 19 24 24 24 24 24 24 15 15 25 25 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 21 21 21 21 18 18 18 18 20 20 20 20 19 19 19 19 23 23 23 23 20 20 20 20 23 23 23 23 25 25 25 25 27 27 27 27 26 26 26 26 26 26 26 26 26 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 26 43 44 46 47 48 8 11 8 11 2 12 2 12 25 27 25 27 3 13 3 13 4 14 4 14 26 37 38 26 37 38 6 11 22 28 13 14 13 14 15 17 15 17 16 21 16 21 18 20 18 20 19 23 19 23 6 8 6 8 20 33 20 33 2 6 2 6 23 35 23 35 3 7 3 7 17 34 17 34 4 7 4 7 21 36 21 36 13 34 13 34 14 36 14 36 8 28 8 28 30 41 30 41 29 39 40 29 39 40 29 39 40 31 42 31 42 5 43 44 5 43 44 5 43 44 31 45 31 45 1 30 1 30 1 28 1 -179.6945 59.8246 -59.2513 60.8076 -60.9578 179.9227 -179.9935 -0.0368 -0.0283 179.9283 179.9759 -0.0238 0.0184 -179.9814 0.0258 -179.9067 179.9898 0.0573 -179.4128 0.7017 -1.3134 178.8012 179.3207 -0.8052 1.2222 -178.9037 -88.9047 150.0972 32.0586 89.3389 -31.6592 -149.6979 0.0174 -179.9344 -0.0001 179.9518 0.0331 -179.963 -179.9244 0.0795 -179.9867 0.0101 -0.0303 179.9664 179.9243 -0.0985 -0.032 179.9452 -179.9188 -0.0658 0.0773 179.9303 179.81 0.0152 -0.1861 -179.9809 0.0635 180.0124 -179.9332 0.0157 -0.0212 179.9785 179.9754 -0.0248 -179.942 0.0577 0.0804 -179.9199 0.0228 -179.9361 180.0006 0.0417 179.811 -0.3064 -0.0427 179.8399 0.0553 -179.9248 179.9096 -0.0705 -179.6078 0.5203 0.1889 -179.6831 -0.0923 179.8563 -179.8892 0.0594 -0.0116 179.9679 179.9887 -0.0318 0.0737 -179.8734 -179.9686 0.0844 -0.0167 -179.9729 179.9245 -0.0317 179.9448 -0.0183 0.0221 -179.9411 -179.6295 -59.1527 59.8726 -60.6813 59.7956 178.8209 61.4548 -178.0683 -59.043 -179.9298 0.0438 0.018 179.9916 -179.8675 -59.8135 60.0928 58.9349 178.9888 -61.1049 -58.6949 61.3591 -178.7346 -0.0009 -179.9928 179.9623 -0.0296 179.9701 0.0029 -0.0031 -179.9703 -179.9792 -0.0118 0.0128 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 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3.941310 3.438448 3.447993 5.377359 2.152336 4.635394 4.688785 6.302262 2.192031 2.678275 4.928469 1.094326 6.182544 6.969543 5.876986 5.073130 6.530785 5.674106 8.361663 7.632034 6.918675 9.230572 8.893949 8.954568 2.545418 0.000000 9.634056 2.542316 7.509689 4.956423 9.872906 4.066036 5.908380 6.175794 3.445306 3.935581 4.662479 2.153812 5.366391 3.445636 4.900035 2.664624 5.897755 6.258679 4.692896 6.185357 1.094523 5.174547 2.193199 7.178270 6.317148 7.799689 5.580291 7.608786 9.176259 6.991861 7.852696 11.223806 6.812508 7.256227 0.000000 11.787912 4.981441 6.168336 2.519754 7.680288 5.883290 4.084734 7.556151 3.942398 3.440096 5.380734 3.450913 4.636116 2.152817 6.214961 4.687751 6.188333 4.927175 2.678643 5.877459 2.195043 7.206108 1.094187 5.069799 8.090077 5.679467 7.882594 9.477630 6.914321 9.287894 9.969503 8.948381 7.262400 6.782129 2.551386 0.000000 14.799928 9.113921 3.748421 2.368828 4.129124 8.994865 2.097353 9.667993 6.202727 4.793284 7.168189 6.841918 4.542831 4.017493 8.550976 8.329477 6.985712 3.335111 2.556452 5.785702 6.309522 10.401964 4.952723 1.102565 10.737115 2.190286 11.482764 12.114001 2.799630 12.768641 13.028314 5.142020 7.946263 5.966353 7.126016 4.824324 0.000000 14.519693 9.572030 2.366885 3.749360 4.131252 9.001120 2.097117 9.234483 6.201262 4.791477 6.842438 7.164317 4.016274 4.540674 8.286510 8.607575 6.313429 2.559894 3.329349 4.957152 6.978290 10.357925 5.779315 1.102519 10.449377 2.189992 11.571770 11.760605 2.805522 12.756646 12.818224 5.149192 7.127261 4.829681 7.941059 5.959731 1.807403 0.000000 14.765101 9.167703 4.136576 2.977420 2.626977 9.042737 2.759078 9.702884 6.344778 5.023073 7.271167 6.959386 4.802764 4.323112 8.609945 8.397722 7.103586 3.745984 3.091205 5.966880 6.459499 10.421159 5.186833 2.184470 10.750668 1.104508 11.486432 12.107902 2.157439 12.754783 13.010620 3.998411 8.035542 6.153354 7.249600 5.086187 2.528942 3.100854 0.000000 14.497150 9.628088 2.962359 4.153964 2.625527 9.058719 2.764068 9.285214 6.352704 5.030169 6.963107 7.282636 4.321845 4.816184 8.359813 8.680399 6.459703 3.090401 3.755203 5.184609 7.116241 10.387609 5.981135 2.183892 10.476182 1.104424 11.584492 11.767902 2.157870 12.752982 12.812462 4.000806 7.244174 5.078526 8.052588 6.169895 3.100760 2.523156 1.789384 0.000000 4.978218 2.510066 10.379369 9.597401 13.941406 2.940613 9.707800 4.532669 5.529733 6.912710 5.427077 4.592295 7.968247 7.429051 4.255094 3.104228 6.715758 9.374405 8.917690 7.875052 5.354659 2.185427 6.758968 11.178394 3.483701 11.804649 1.091154 3.999460 13.313474 2.191599 3.456715 15.383836 6.941411 8.864761 5.041858 7.485951 11.424336 11.683388 11.432054 11.698174 0.000000 2.944402 6.413039 9.986461 11.471081 14.584500 4.445449 10.486724 2.861451 6.579012 7.841506 5.375678 6.786113 8.066695 9.056349 4.105689 5.840532 5.722317 9.503273 10.372431 7.124182 8.149729 3.470344 9.185255 11.904626 2.186879 12.505556 4.000329 1.092014 13.980172 3.481131 2.193641 16.005081 5.086507 7.631891 8.503783 10.227481 12.519043 12.014614 12.509729 12.019908 5.091474 0.000000 16.676250 11.635069 4.318048 5.198680 2.123810 11.163073 4.181877 11.387552 8.362839 6.948555 9.017678 9.262438 6.199281 6.548782 10.458769 10.721467 8.443236 4.740362 5.190815 7.066117 8.947104 12.523484 7.659730 2.798423 12.613997 2.191452 13.724101 13.915125 1.114632 14.918729 14.982564 2.695725 9.199308 6.799989 9.839217 7.636417 3.164637 2.608824 3.093525 2.519577 13.805783 14.142212 0.000000 16.910752 11.253222 5.201320 4.309315 2.123890 11.149329 4.178995 11.732737 8.356316 6.943102 9.259066 9.007863 6.546262 6.192013 10.660786 10.491381 8.949076 5.195361 4.728946 7.663009 8.429338 12.550814 7.051499 2.800195 12.844013 2.191063 13.639954 14.205400 1.114673 14.919449 15.152936 2.691272 9.839207 7.642614 9.187613 6.783323 2.604102 3.177106 2.516883 3.093521 13.578366 14.563453 1.804201 0.000000 2.888248 5.021250 12.170607 11.969213 16.061150 4.728809 11.830572 5.304697 7.545836 8.978980 7.054059 6.869515 9.831838 9.699832 5.651849 5.398389 8.115520 11.301204 11.188921 9.443914 7.798188 3.403077 9.176299 13.318934 3.906421 13.935559 2.177425 3.459397 15.460525 1.093352 2.176278 17.516974 8.016237 10.304595 7.562480 9.964493 13.658287 13.724487 13.635844 13.711577 2.532892 4.364173 15.879377 15.812627 0.000000 18.945902 13.365444 7.186647 6.565377 2.136019 13.272528 6.489241 13.792102 10.529757 9.152195 11.378347 11.173831 8.701151 8.436505 12.764672 12.628786 11.003653 7.358964 7.034053 9.710839 10.582728 14.652262 9.232409 5.166736 14.915166 4.111317 15.734789 16.251107 2.722831 16.998036 17.211851 1.111441 11.829746 9.581588 11.291216 8.906220 5.105923 5.425443 4.251051 4.618964 15.671686 16.573845 3.094602 2.507195 17.886159 0.000000 18.744512 13.695997 6.580435 7.186031 2.136315 13.291470 6.496548 13.506776 10.541887 9.162948 11.189705 11.387227 8.449373 8.708223 12.603594 12.827968 10.602841 7.050647 7.358417 9.253178 11.006626 14.636376 9.711586 5.170082 14.724908 4.115831 15.815473 16.005379 2.724360 17.005136 17.069646 1.111463 11.309479 8.929524 11.834587 9.578361 5.417161 5.116905 4.620801 4.260516 15.876862 16.212163 2.513835 3.089594 17.953032 1.806018 0.000000 18.840186 13.636529 7.342752 7.345368 2.061516 13.386072 6.978563 13.744681 10.736176 9.427766 11.453532 11.454375 8.882820 8.885013 12.805218 12.852290 10.996871 7.620185 7.617637 9.741261 10.996965 14.713667 9.740851 5.826893 14.885467 4.470276 15.821815 16.167465 3.350037 17.024845 17.161126 1.101146 11.737714 9.537776 11.741979 9.537750 6.065972 6.071096 4.575758 4.577354 15.824022 16.429619 3.681480 3.677827 17.928945 1.805132 1.805073 0.000000 0.4201823 0.0442161 0.0411988 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= 313 316 317 317 317 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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= 26106 NPrTT= 135140 LenC2= 18908 LenP2D= 58076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 1.81D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 315 315 315 315 315 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1847.00481771711 -1846.20662022833 0.798197488785 -1846.93120713951 -0.724586911178 -1845.92708628280 1.004120856705 -1847.55201510749 -1.624928824685 -1847.55621580574 -0.004200698248 -1847.56251354831 -0.006297742573 -1847.56409321434 -0.001579666028 -1847.56418310822 -0.000089893880 -1847.56421711764 -0.000034009427 -1847.56423076094 -0.000013643294 -1847.56426777232 -0.000037011379 -1847.56429411285 -0.000026340529 -1847.56427896135 0.000015151497 -1847.56429813103 -0.000019169677 -1847.56429899793 -0.000000866903 -1847.56429901233 -0.000000014405 -1847.56429901346 -0.000000001128 -1847.56429901350 -0.000000000035 -1847.56429901351 -0.000000000016 -1847.56429901 20 1.841986157666e+03 -1.045408074651e+04 3.701327472220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411766 IEndB= 411766 NGot= 939524096 MDV= 939258931 LenX= 939258931 LenY= 939128890 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. -7.11046241e-01 3.17894011e-01 4.75189512e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 17 8 8 8 8 7 7 7 6 6 6 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 0.040767363 -0.015666354 -0.003103521 0.027817196 0.059698360 -0.006368410 -0.036493060 -0.040077953 0.006407824 -0.040471802 0.034227107 0.002314973 0.014427722 -0.001296066 -0.024702574 -0.028856612 0.014785788 0.001914267 -0.010146821 0.004035254 0.003664700 -0.007382904 -0.040572372 0.003201765 -0.000590602 0.003231606 -0.000270419 0.011281993 -0.000177418 -0.001187088 0.022482154 -0.006572413 -0.001820880 0.020607106 -0.008908583 -0.001498920 -0.010445119 -0.010581859 0.001924381 -0.007643321 0.009877130 0.000456841 -0.032515296 -0.012343371 0.003975565 -0.016485088 -0.012921236 0.002453264 0.010102610 -0.004546838 -0.000729848 0.035337148 0.025245033 -0.005814641 0.036916074 -0.021750608 -0.003320646 -0.009680478 -0.001550147 0.001061542 0.010254715 0.003778280 -0.001255087 0.016626391 0.029302248 -0.003419454 -0.012918325 -0.000119735 0.001337789 -0.017334924 -0.004835047 0.008087328 0.031353688 -0.017240779 -0.002088921 0.001456522 -0.000445244 -0.012865098 -0.003649469 0.006605778 -0.000019566 -0.000019362 -0.010956756 0.000637426 0.014276201 0.001277908 0.008569154 0.002477965 0.019813622 -0.001445468 -0.033780972 -0.002846533 0.003522011 -0.010847560 -0.001204943 -0.006533144 0.006624291 -0.000737999 -0.000617123 -0.007627342 -0.001192529 0.000781716 0.007027608 0.002302137 -0.000853288 -0.007853994 -0.000151853 0.000718719 0.002415915 0.006357805 0.001232999 0.002335452 -0.005884912 0.002418315 -0.000691031 0.006559414 -0.001511142 0.000091707 -0.006683501 -0.000475216 -0.002262539 0.004728189 -0.000056537 0.000540123 -0.005091531 0.000256668 -0.002856294 -0.008251284 0.009818412 -0.003978817 0.009378436 0.008184899 0.004263896 0.001355621 -0.000510006 -0.007487091 0.007983275 0.005970717 -0.006916792 -0.007350730 0.007310699 -0.000548226 -0.000584397 -0.005754973 0.059698360 0.014354576 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1847.59745656787 -1847.59768281456 -0.000226246686 -1847.59768974826 -0.000006933704 -1847.59768886244 0.000000885820 -1847.59773961413 -0.000050751686 -1847.59775902688 -0.000019412752 -1847.59774782283 0.000011204055 -1847.59776022507 -0.000012402246 -1847.59776072309 -0.000000498015 -1847.59776072495 -0.000000001868 -1847.59776072523 -0.000000000278 -1847.59776072531 -0.000000000080 -1847.59776072535 -0.000000000034 -1847.59776073 13 1.839822779570e+03 -1.036815890694e+04 3.659702911746e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411766 IEndB= 411766 NGot= 939524096 MDV= 939258931 LenX= 939258931 LenY= 939128890 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. (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 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226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22402 0.97470 1.01014 1.08949 0.92840 1.78435 1.80071 1.80240 0.22873 0.22738 0.22787 0.68936 0.89830 0.91318 0.61212 0.91634 0.97722 1.13253 0.85914 0.97614 0.86461 1.26646 1.09924 1.00451 0.38206 0.26031 0.36324 1.13253 0.85914 0.97532 0.86374 1.26627 1.09379 1.00991 0.38811 0.26569 0.36988 1.13253 0.85914 0.97541 0.86402 1.22819 1.12954 1.01186 0.35636 0.29513 0.37206 1.13240 0.85938 0.94667 0.90902 0.98897 1.35889 1.05875 0.21570 0.47766 0.32055 1.15924 0.83086 0.82994 0.75007 0.98442 0.98898 1.11246 0.14851 0.08821 0.42430 1.15929 0.83087 0.82765 0.74626 0.97808 0.96866 1.11387 0.13910 0.01707 0.42986 1.15982 0.83019 0.88917 0.78384 0.90379 1.12838 0.86861 -0.09420 0.26755 0.27854 1.17428 0.81364 0.74609 0.48665 0.92154 0.91767 0.78780 -0.16263 -0.14076 0.20961 1.17428 0.81363 0.74696 0.48868 0.92175 0.92724 0.77930 -0.17801 -0.11585 0.20444 1.17429 0.81372 0.75159 0.47643 0.90249 0.93907 0.78681 -0.08665 -0.26525 0.20650 1.17430 0.81373 0.74861 0.50561 0.89591 0.93267 0.79108 -0.00665 -0.21778 0.22703 1.17429 0.81372 0.74847 0.50014 0.89965 0.93046 0.79404 -0.03968 -0.19478 0.22210 1.17432 0.81370 0.75097 0.50622 0.89941 0.93727 0.77936 -0.06988 -0.16655 0.22178 1.17436 0.81376 0.76921 0.37230 0.93639 0.79697 0.83177 -0.07318 0.19870 0.20611 1.17449 0.81376 0.78664 0.27754 0.91519 0.83162 0.74951 0.17445 0.12664 0.16272 1.17436 0.81394 0.75160 0.61228 0.93328 0.94440 0.73599 0.12285 0.14519 0.21152 1.17450 0.81378 0.78586 0.28061 0.91110 0.83675 0.74751 0.14544 0.08902 0.17236 1.17449 0.81379 0.78578 0.28135 0.91358 0.83560 0.74789 0.12760 0.10570 0.17266 1.17439 0.81392 0.75307 0.61144 0.92658 0.95903 0.72134 0.07407 0.15040 0.20766 1.17438 0.81393 0.75303 0.61361 0.92666 0.95749 0.72321 0.06826 0.14862 0.20662 1.17429 0.81393 0.76040 0.30228 0.81896 0.94255 0.84427 -0.09633 -0.11503 0.20458 1.17438 0.81393 0.75313 0.61172 0.93386 0.95131 0.72412 0.09186 0.13631 0.20503 1.17430 0.81422 0.73349 0.65191 0.72573 0.99270 0.92120 0.03604 0.16216 0.13582 1.17433 0.81388 0.76194 0.39663 0.89821 0.88436 0.81936 -0.10198 0.10918 0.22309 1.17426 0.81419 0.72792 0.61169 0.85868 0.94910 0.86645 0.06014 0.21134 0.10924 1.17435 0.81404 0.75080 0.57035 0.89542 0.96326 0.76593 0.00460 0.18872 0.22054 1.17433 0.81403 0.74881 0.57595 0.89753 0.95650 0.77707 0.00554 0.16733 0.20946 1.17443 0.81420 0.74299 0.61515 0.87846 0.95037 0.74957 0.07229 0.22117 0.06104 1.17438 0.81407 0.75329 0.54131 0.93737 0.90252 0.77102 0.09619 -0.02709 0.23207 1.17450 0.81397 0.74963 0.64975 0.77815 0.92475 0.82951 -0.03376 -0.03432 0.25175 1.17437 0.81434 0.74825 0.65950 0.71069 0.95077 0.96768 0.05906 0.19177 0.22134 0.50895 0.20642 0.50758 0.20738 0.50786 0.20813 0.50724 0.20520 0.50892 0.24927 0.50887 0.24839 0.51106 0.24680 0.51097 0.24575 0.50697 0.19290 0.50749 0.20920 0.51425 0.29388 0.51424 0.29423 0.51008 0.22949 0.51249 0.28643 0.51248 0.28635 0.51390 0.25160 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 Cl O O O O N N N C C C 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 -0.048539 -0.208240 -0.224385 -0.224245 -0.267992 -0.316985 -0.210715 -0.015695 0.246112 0.237581 0.301014 0.135491 0.151588 0.153415 -0.026390 -0.012566 -0.445398 0.043084 0.041543 -0.391894 -0.385799 0.350091 -0.395654 -0.347562 0.021007 -0.383020 -0.348008 -0.326549 -0.279672 -0.195126 -0.103931 -0.497782 0.284633 0.285037 0.284015 0.287569 0.241806 0.242747 0.242141 0.243276 0.300135 0.283305 0.191867 0.191535 0.260424 0.201073 0.201164 0.234493 0.00000 -6.78789747e-01 2.24932749e-01 4.48619628e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7253 0.5717 1.1403 2.1456 -186.1649 -196.4581 -195.0103 5.8557 -5.6516 -0.5762 6.3795 -3.9137 -2.4659 5.8557 -5.6516 -0.5762 -532.5552 22.5734 22.7986 -1.7309 41.5989 38.8235 -35.5882 13.1551 0.5197 -4.7534 -25683.6535 -2703.1447 -665.6882 1009.5620 97.6569 107.5014 -20.2272 93.9053 -18.4791 -5356.4591 -4988.3871 -594.1434 -50.3658 62.5246 72.0251 0 -1847.5977607 7.239E-9 8.162E-5 4.7430316,-2.9097128,-1.8333189,4.3535414,-4.2018609,-0.4283705 C01 [X(C24H16Cl1N3O4)] -0.6787897 0.2249327 0.4486196 @ -0.000050849 0.000005996 0.000003967 -0.000047166 -0.000020309 0.000020652 0.000137848 0.000227357 0.000021137 0.000082429 -0.000137970 0.000054430 -0.000011489 0.000022559 -0.000000551 0.000060072 0.000005534 0.000019110 0.000035817 0.000002843 0.000083956 0.000060115 0.000112372 -0.000007716 0.000170973 -0.000078943 -0.000020390 -0.000150136 -0.000024755 0.000023402 -0.000083033 0.000070334 0.000003589 -0.000089973 0.000020520 0.000020118 0.000190298 -0.000008648 0.000010338 0.000172952 0.000052032 0.000007523 -0.000036231 0.000066001 -0.000018903 0.000154132 -0.000025289 -0.000039983 0.000161443 0.000013992 -0.000021338 -0.000342780 -0.000169663 -0.000080688 -0.000261461 0.000071798 -0.000081605 -0.000164300 0.000037727 0.000021258 0.000131964 -0.000003876 -0.000012751 -0.000073416 -0.000036353 0.000003324 -0.000095506 -0.000104929 0.000025881 0.000235609 0.000009120 -0.000230384 -0.000130922 -0.000132397 0.000023092 -0.000106225 -0.000010080 0.000272192 0.000012370 0.000050184 -0.000002942 0.000059650 0.000072313 -0.000010986 0.000037289 -0.000002071 0.000023914 -0.000016736 -0.000036111 0.000003470 0.000081696 -0.000057033 -0.000005280 -0.000035564 -0.000014476 0.000027988 -0.000014917 -0.000030790 0.000000686 0.000032522 -0.000033109 -0.000007048 -0.000030821 0.000019523 0.000006254 -0.000003443 0.000032894 0.000000043 -0.000055245 0.000015074 0.000050564 -0.000060471 -0.000016946 0.000064499 0.000035777 0.000032653 -0.000077299 0.000066007 -0.000031029 -0.000054591 -0.000004928 0.000023026 0.000001596 0.000003127 -0.000032200 -0.000000819 -0.000002859 -0.000005448 -0.000018055 0.000002144 0.000002393 -0.000000631 -0.000004523 0.000054708 -0.000000355 0.000008166 0.000010246 -0.000014364 0.000012301 -0.000011116 -0.000014893 -0.000071706 -0.000007657 -0.000071408 429.7274999999997 AuxInfo=1/0/N:32,26,30,17,20,23,21,27,24,29,28,31,11,13,14,12,25,22,9,10,15,18,19,16,1,8,7,6,3,4,2,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,29.1,30.1,31.1/rA:48ClO1O1O1ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s10;s10;s6s8s11;s2s6s12;s11;s3s7s13;s4s7s14;s13s17;s12;s6;s14s21;s7;s8s22;s24;s22;s25;s5s26;s27;s1s28s30;s5;s17;s20;s21;s23;s24;s24;s26;s26;s27;s28;s29;s29;s30;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000092442 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C24H16ClN3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 429.7274999999997 0 1 AuxInfo=1/0/N:32,26,30,17,20,23,21,27,24,29,28,31,11,13,14,12,25,22,9,10,15,18,19,16,1,8,7,6,3,4,2,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,29.1,30.1,31.1/rA:48ClO1O1O1ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s10;s10;s6s8s11;s2s6s12;s11;s3s7s13;s4s7s14;s13s17;s12;s6;s14s21;s7;s8s22;s24;s22;s25;s5s26;s27;s1s28s30;s5;s17;s20;s21;s23;s24;s24;s26;s26;s27;s28;s29;s29;s30;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27684.inp" -scrdir="/scratch/" chk=000092442-Freq.chk nprocshared=4 mem=7GB #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 000092442 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 35 16 16 16 16 14 14 14 12 12 12 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000330 0.000080 0.022940 0.007230 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.352759e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3021.0353968154 360 844 360 115 115 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 429.7274999999997 AuxInfo=1/0/N:32,26,30,17,20,23,21,27,24,29,28,31,11,13,14,12,25,22,9,10,15,18,19,16,1,8,7,6,3,4,2,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,29.1,30.1,31.1/rA:48ClO1O1O1ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s10;s10;s6s8s11;s2s6s12;s11;s3s7s13;s4s7s14;s13s17;s12;s6;s14s21;s7;s8s22;s24;s22;s25;s5s26;s27;s1s28s30;s5;s17;s20;s21;s23;s24;s24;s26;s26;s27;s28;s29;s29;s30;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.169021 0.000000 12.637630 8.579034 0.000000 13.445127 7.166374 4.673824 0.000000 16.993896 11.741784 5.425282 5.433907 0.000000 5.970432 2.337414 7.512643 7.486179 11.455336 0.000000 12.825459 7.540143 2.337051 2.336889 4.917176 7.114647 0.000000 5.327533 4.637089 7.310277 8.632622 11.846373 2.305149 7.639002 0.000000 8.634544 3.722093 4.897110 4.895260 8.752806 2.823692 4.291122 3.760229 0.000000 10.027155 4.914175 3.698441 3.698497 7.413533 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9.853320 10.897749 14.297428 3.607379 10.111366 2.544267 6.016328 7.361341 4.965305 6.027814 7.770009 8.479599 3.572172 4.949537 5.570742 9.242941 9.859510 6.986342 7.345756 2.473528 8.468225 11.565821 1.411874 12.181016 2.908315 0.000000 16.409580 11.077611 4.500621 4.501355 1.464483 10.778008 3.861886 11.188746 7.991219 6.586240 8.770323 8.769306 6.027442 6.027953 10.185545 10.234497 8.345223 4.649234 4.644769 7.030151 8.341679 12.155843 7.026332 2.538524 12.350499 1.532127 13.299638 13.681618 0.000000 2.786752 4.471297 11.142060 11.170347 15.145968 3.784202 10.897329 4.211539 6.606369 8.042165 6.023283 6.054540 8.829037 8.848373 4.601834 4.628556 7.045000 10.307198 10.328069 8.387894 7.097015 2.401371 8.434385 12.386844 2.813692 13.008857 1.413089 2.486094 14.534150 0.000000 1.822859 5.432439 11.017286 11.630176 15.290659 4.149711 11.072946 3.754372 6.845229 8.252364 5.985387 6.582039 8.829525 9.238405 4.538207 5.293631 6.771289 10.315834 10.677038 8.174032 7.782506 2.767132 9.029683 12.550367 2.393959 13.166622 2.458776 1.405033 14.684113 1.419422 0.000000 18.441508 13.158814 6.634424 6.632445 1.460875 12.901557 6.223928 13.272275 10.180140 8.821158 10.922568 10.921327 8.254207 8.254052 12.309572 12.355885 10.457204 6.919479 6.914132 9.157837 10.453145 14.255369 9.152919 4.963317 14.432490 3.743581 15.381336 15.736102 2.428829 16.601791 16.741520 0.000000 7.879998 6.236142 4.959277 7.513051 9.865031 4.137197 5.911829 2.723187 3.451859 3.938774 2.158904 4.667388 3.448130 5.369187 2.715592 5.000337 1.093888 4.690485 6.262958 2.190621 5.899730 4.848914 6.191743 7.179522 4.136610 7.793540 6.250992 5.127891 9.176646 6.924827 6.435801 11.224796 0.000000 10.402775 7.550385 2.527293 6.171292 7.674764 5.925102 4.089430 5.139862 3.941310 3.438448 3.447994 5.377359 2.152336 4.635395 4.688785 6.302262 2.192031 2.678276 4.928469 1.094326 6.182544 6.969544 5.876986 5.073130 6.530786 5.674106 8.361664 7.632035 6.918675 9.230572 8.893949 8.954568 2.545419 0.000000 9.634056 2.542316 7.509689 4.956423 9.872907 4.066036 5.908381 6.175793 3.445305 3.935581 4.662479 2.153811 5.366391 3.445636 4.900034 2.664623 5.897754 6.258679 4.692897 6.185357 1.094523 5.174547 2.193199 7.178271 6.317147 7.799690 5.580290 7.608786 9.176259 6.991860 7.852696 11.223807 6.812508 7.256227 0.000000 11.787912 4.981441 6.168336 2.519754 7.680288 5.883290 4.084735 7.556151 3.942397 3.440096 5.380734 3.450913 4.636116 2.152817 6.214961 4.687751 6.188333 4.927174 2.678644 5.877459 2.195042 7.206108 1.094186 5.069800 8.090077 5.679468 7.882594 9.477630 6.914321 9.287894 9.969503 8.948382 7.262400 6.782129 2.551386 0.000000 14.799929 9.113921 3.748421 2.368828 4.129124 8.994865 2.097352 9.667993 6.202726 4.793284 7.168188 6.841918 4.542831 4.017492 8.550976 8.329477 6.985712 3.335111 2.556452 5.785702 6.309522 10.401964 4.952723 1.102564 10.737115 2.190286 11.482764 12.114001 2.799630 12.768640 13.028313 5.142019 7.946263 5.966353 7.126016 4.824324 0.000000 14.519693 9.572030 2.366885 3.749360 4.131253 9.001120 2.097117 9.234483 6.201262 4.791477 6.842438 7.164318 4.016274 4.540674 8.286509 8.607575 6.313429 2.559893 3.329349 4.957152 6.978290 10.357926 5.779315 1.102519 10.449377 2.189992 11.571770 11.760605 2.805522 12.756645 12.818223 5.149193 7.127261 4.829681 7.941060 5.959731 1.807404 0.000000 14.765101 9.167703 4.136576 2.977420 2.626977 9.042737 2.759078 9.702885 6.344778 5.023074 7.271167 6.959387 4.802764 4.323112 8.609944 8.397722 7.103586 3.745983 3.091205 5.966881 6.459499 10.421160 5.186834 2.184470 10.750669 1.104508 11.486433 12.107902 2.157439 12.754783 13.010619 3.998411 8.035542 6.153354 7.249600 5.086187 2.528941 3.100854 0.000000 14.497151 9.628089 2.962360 4.153965 2.625528 9.058719 2.764068 9.285214 6.352704 5.030170 6.963107 7.282637 4.321846 4.816184 8.359813 8.680399 6.459703 3.090401 3.755203 5.184610 7.116241 10.387609 5.981136 2.183893 10.476182 1.104424 11.584493 11.767902 2.157870 12.752982 12.812461 4.000806 7.244174 5.078526 8.052589 6.169896 3.100760 2.523157 1.789385 0.000000 4.978218 2.510066 10.379369 9.597401 13.941406 2.940613 9.707800 4.532668 5.529733 6.912710 5.427077 4.592295 7.968247 7.429052 4.255094 3.104228 6.715758 9.374405 8.917690 7.875052 5.354659 2.185426 6.758967 11.178395 3.483701 11.804650 1.091153 3.999460 13.313474 2.191599 3.456714 15.383836 6.941411 8.864761 5.041858 7.485951 11.424336 11.683388 11.432054 11.698174 0.000000 2.944402 6.413039 9.986461 11.471081 14.584500 4.445449 10.486724 2.861451 6.579013 7.841506 5.375678 6.786112 8.066694 9.056349 4.105689 5.840532 5.722317 9.503273 10.372431 7.124181 8.149729 3.470344 9.185255 11.904626 2.186879 12.505556 4.000329 1.092014 13.980172 3.481131 2.193641 16.005081 5.086507 7.631891 8.503782 10.227481 12.519043 12.014613 12.509729 12.019908 5.091473 0.000000 16.676251 11.635070 4.318048 5.198681 2.123810 11.163073 4.181877 11.387553 8.362839 6.948556 9.017678 9.262439 6.199281 6.548782 10.458769 10.721467 8.443236 4.740362 5.190816 7.066118 8.947104 12.523485 7.659731 2.798423 12.613998 2.191452 13.724102 13.915126 1.114632 14.918729 14.982564 2.695724 9.199309 6.799989 9.839218 7.636417 3.164637 2.608824 3.093525 2.519577 13.805783 14.142212 0.000000 16.910752 11.253222 5.201319 4.309315 2.123891 11.149328 4.178994 11.732737 8.356315 6.943102 9.259066 9.007863 6.546262 6.192012 10.660785 10.491381 8.949076 5.195361 4.728946 7.663009 8.429338 12.550815 7.051499 2.800194 12.844013 2.191062 13.639955 14.205400 1.114672 14.919449 15.152935 2.691272 9.839207 7.642614 9.187614 6.783323 2.604102 3.177106 2.516883 3.093521 13.578366 14.563453 1.804200 0.000000 2.888248 5.021249 12.170607 11.969213 16.061150 4.728809 11.830572 5.304696 7.545836 8.978980 7.054059 6.869514 9.831838 9.699832 5.651849 5.398389 8.115520 11.301203 11.188921 9.443914 7.798188 3.403076 9.176298 13.318934 3.906421 13.935558 2.177424 3.459396 15.460524 1.093351 2.176278 17.516974 8.016237 10.304595 7.562479 9.964492 13.658287 13.724486 13.635844 13.711576 2.532892 4.364172 15.879377 15.812627 0.000000 18.945902 13.365444 7.186647 6.565377 2.136018 13.272528 6.489240 13.792102 10.529757 9.152194 11.378346 11.173831 8.701151 8.436504 12.764671 12.628786 11.003653 7.358963 7.034052 9.710839 10.582728 14.652262 9.232409 5.166736 14.915166 4.111317 15.734789 16.251107 2.722830 16.998036 17.211850 1.111441 11.829746 9.581587 11.291216 8.906220 5.105923 5.425443 4.251050 4.618963 15.671685 16.573844 3.094602 2.507195 17.886159 0.000000 18.744513 13.695998 6.580435 7.186031 2.136315 13.291471 6.496548 13.506777 10.541887 9.162948 11.189705 11.387227 8.449373 8.708223 12.603594 12.827968 10.602841 7.050647 7.358417 9.253179 11.006626 14.636377 9.711586 5.170082 14.724908 4.115831 15.815474 16.005380 2.724360 17.005136 17.069646 1.111463 11.309480 8.929524 11.834587 9.578362 5.417161 5.116906 4.620801 4.260516 15.876863 16.212163 2.513835 3.089594 17.953032 1.806018 0.000000 18.840186 13.636528 7.342751 7.345368 2.061515 13.386072 6.978563 13.744681 10.736175 9.427766 11.453532 11.454376 8.882820 8.885012 12.805217 12.852290 10.996871 7.620184 7.617637 9.741261 10.996964 14.713667 9.740851 5.826893 14.885467 4.470275 15.821815 16.167465 3.350037 17.024845 17.161126 1.101146 11.737714 9.537776 11.741979 9.537750 6.065971 6.071096 4.575757 4.577354 15.824022 16.429619 3.681479 3.677827 17.928945 1.805132 1.805073 0.000000 C24H16ClN3O4 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 0 429.7274999999997 AuxInfo=1/0/N:32,26,30,17,20,23,21,27,24,29,28,31,11,13,14,12,25,22,9,10,15,18,19,16,1,8,7,6,3,4,2,5/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,29.1,30.1,31.1/rA:48ClO1O1O1ONNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CC3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s10;s10;s6s8s11;s2s6s12;s11;s3s7s13;s4s7s14;s13s17;s12;s6;s14s21;s7;s8s22;s24;s22;s25;s5s26;s27;s1s28s30;s5;s17;s20;s21;s23;s24;s24;s26;s26;s27;s28;s29;s29;s30;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4201823 0.0442161 0.0411988 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= 26106 NPrTT= 135140 LenC2= 18908 LenP2D= 58076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 1.81D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 313 315 315 315 315 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1847.05231818244 -1846.05901184208 0.993306340361 -1846.85593276430 -0.796920922220 -1845.97058366447 0.885349099822 -1847.58785891034 -1.617275245866 -1847.58989135413 -0.002032443792 -1847.59574276889 -0.005851414759 -1847.59743171607 -0.001688947181 -1847.59757407807 -0.000142362000 -1847.59764387794 -0.000069799873 -1847.59767851336 -0.000034635420 -1847.59768164885 -0.000003135488 -1847.59773962647 -0.000057977619 -1847.59776268703 -0.000023060562 -1847.59775112446 0.000011562573 -1847.59776390318 -0.000012778722 -1847.59776441722 -0.000000514043 -1847.59776443008 -0.000000012853 -1847.59776443038 -0.000000000305 -1847.59776443052 -0.000000000136 -1847.59776443051 0.000000000009 -1847.59776443 21 1.839822812616e+03 -1.036815896169e+04 3.659702987826e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 412354 IEndB= 412354 NGot= 939524096 MDV= 939258343 LenX= 939258343 LenY= 939128302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523252 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= 610000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.82D-14 1.00D-09 XBig12= 3.21D+03 4.08D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.82D-14 1.00D-09 XBig12= 8.75D+02 5.29D+00. 144 vectors produced by pass 2 Test12= 2.82D-14 1.00D-09 XBig12= 3.06D+00 2.12D-01. 144 vectors produced by pass 3 Test12= 2.82D-14 1.00D-09 XBig12= 4.11D-03 6.99D-03. 123 vectors produced by pass 4 Test12= 2.82D-14 1.00D-09 XBig12= 1.33D-06 9.18D-05. 31 vectors produced by pass 5 Test12= 2.82D-14 1.00D-09 XBig12= 2.07D-10 1.65D-06. 2 vectors produced by pass 6 Test12= 2.82D-14 1.00D-09 XBig12= 4.41D-14 1.95D-08. 1 vectors produced by pass 7 Test12= 2.82D-14 1.00D-09 XBig12= 2.19D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 733 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 379.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 682.847 9.599 317.632 -36.764 12.411 138.083 1322.812 -0.154 854.529 -110.211 51.804 227.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10091.100S 2017-06-20T01:23:08.000+02:00 -100.71308 -18.78666 -18.77329 -18.77195 -18.76106 -14.10052 -14.07649 -14.03075 -10.05413 -10.03974 -10.03848 -10.01078 -9.98492 -9.97779 -9.97097 -9.97025 -9.96891 -9.96846 -9.96665 -9.96597 -9.96116 -9.95469 -9.95261 -9.95076 -9.95042 -9.94569 -9.94561 -9.94092 -9.93987 -9.93938 -9.93512 -9.90143 -9.19208 -7.01795 -7.00406 -7.00370 -1.00657 -0.99421 -0.97574 -0.96539 -0.93022 -0.88330 -0.86063 -0.85056 -0.82434 -0.80036 -0.78890 -0.76740 -0.72949 -0.72762 -0.71946 -0.70571 -0.69790 -0.66311 -0.65997 -0.63227 -0.62435 -0.60884 -0.60215 -0.59380 -0.58053 -0.56734 -0.54591 -0.54075 -0.53522 -0.51284 -0.50044 -0.48458 -0.47746 -0.46906 -0.45884 -0.45145 -0.44687 -0.44254 -0.43941 -0.43368 -0.42524 -0.42315 -0.41961 -0.41686 -0.40693 -0.40231 -0.39980 -0.39458 -0.39194 -0.38765 -0.38701 -0.38330 -0.37854 -0.37578 -0.36375 -0.35774 -0.35637 -0.35432 -0.35257 -0.34102 -0.33631 -0.32602 -0.32430 -0.31195 -0.30135 -0.29707 -0.28799 -0.27916 -0.27239 -0.26537 -0.26369 -0.25659 -0.25442 -0.25060 -0.24876 -0.23399 -0.23226 -0.22608 -0.20334 -0.16328 -0.10726 -0.09522 -0.08551 -0.06562 -0.05059 -0.03074 -0.02635 -0.02435 0.02821 0.04270 0.04914 0.06977 0.07659 0.08463 0.08596 0.09098 0.09425 0.09729 0.10145 0.11140 0.11528 0.11708 0.12238 0.12615 0.13075 0.13528 0.13630 0.13874 0.14010 0.14475 0.15306 0.15763 0.16157 0.16279 0.16913 0.17109 0.17409 0.17574 0.18092 0.18836 0.18986 0.19254 0.19603 0.20331 0.20401 0.20743 0.21147 0.22041 0.22163 0.23046 0.23456 0.23665 0.24113 0.24352 0.24755 0.25141 0.25414 0.25515 0.25965 0.26600 0.27171 0.28010 0.28396 0.28561 0.29054 0.29612 0.29815 0.30236 0.30778 0.30936 0.31531 0.31580 0.31785 0.31960 0.32421 0.33134 0.33336 0.33769 0.34384 0.34457 0.34557 0.35268 0.35515 0.35671 0.36256 0.36339 0.36804 0.36992 0.37549 0.38343 0.38640 0.38834 0.40062 0.40208 0.40640 0.41157 0.41588 0.42414 0.42799 0.43383 0.43952 0.44327 0.44781 0.45272 0.45950 0.46423 0.47155 0.47740 0.48675 0.49831 0.50223 0.50569 0.51450 0.52453 0.52687 0.53195 0.53669 0.54389 0.55395 0.56831 0.58333 0.58788 0.59004 0.60109 0.60741 0.61723 0.61923 0.62329 0.62646 0.63793 0.64796 0.65236 0.65802 0.68219 0.68351 0.68994 0.69483 0.71440 0.73583 0.74448 0.74830 0.76225 0.76991 0.77657 0.78597 0.78914 0.79534 0.80922 0.82969 0.83255 0.84763 0.85237 0.85818 0.87784 0.88430 0.88787 0.89564 0.91715 0.92974 0.93167 0.94870 0.95087 0.96061 0.96668 0.97253 0.97642 0.98227 0.98562 0.99530 1.01015 1.01844 1.02193 1.03693 1.05338 1.05934 1.06140 1.07477 1.07840 1.08266 1.09208 1.11139 1.11768 1.12529 1.14267 1.14567 1.15226 1.17160 1.20015 1.20483 1.21159 1.21381 1.23235 1.24218 1.24983 1.25211 1.27245 1.31132 1.35926 1.39590 1.41742 1.43673 1.46345 1.53038 1.54855 1.68089 1.69131 1.71042 1.72816 5.86509 5.89977 5.90094 8.81255 22.21392 22.34325 22.47958 22.48473 22.48968 22.49659 22.50967 22.52622 22.55224 22.55673 22.56816 22.57963 22.58548 22.61538 22.62015 22.64661 22.65711 22.67004 22.67450 22.71524 22.71793 22.74774 22.75539 22.78931 31.47513 31.49631 31.55335 41.52531 41.52545 41.53638 41.54812 217.71719 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 Cl O O O O N N N C C C 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 -0.048531 -0.208240 -0.224373 -0.224246 -0.267997 -0.317061 -0.210710 -0.015711 0.246159 0.237612 0.300970 0.135475 0.151579 0.153385 -0.026349 -0.012525 -0.445414 0.043067 0.041563 -0.391904 -0.385807 0.350163 -0.395670 -0.347582 0.021027 -0.383035 -0.348045 -0.326541 -0.279656 -0.195120 -0.103953 -0.497774 0.284642 0.285039 0.284018 0.287581 0.241812 0.242753 0.242143 0.243289 0.300133 0.283299 0.191863 0.191532 0.260417 0.201071 0.201161 0.234493 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 26 27 28 29 30 31 32 Cl O O O O N N N C C C C C C C C C C C C C C C C C C C C C C C C -0.048531 -0.208240 -0.224373 -0.224246 -0.267997 -0.317061 -0.210710 -0.015711 0.246159 0.237612 0.300970 0.135475 0.151579 0.153385 -0.026349 -0.012525 -0.160772 0.043067 0.041563 -0.106865 -0.101789 0.350163 -0.108089 0.136983 0.021027 0.102397 -0.047912 -0.043242 0.103739 0.065296 -0.103953 0.138951 0.00000 6.84021379e-01 2.23331895e-01 -4.41407057e-01 6.82847456e+02 9.59902690e+00 3.17632069e+02 -3.67644306e+01 1.24106785e+01 1.38083163e+02 -3.9747 -0.0014 -0.0011 -0.0004 2.3226 5.8773 15.7210 17.9249 36.0605 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7039 17.8925 36.0505 47.1257 58.8346 76.6518 79.5252 92.3871 100.4541 103.6512 117.9801 118.9928 150.5642 173.4065 191.5822 201.7004 215.4970 224.4807 251.2794 267.8101 274.8259 296.1230 320.6350 323.1726 357.7555 361.0685 373.7022 391.3705 402.5500 410.7195 422.1058 441.9494 448.3496 463.4052 463.9663 473.3478 489.3928 524.6172 536.7529 587.2890 590.2050 599.1665 611.8281 625.5448 656.5282 685.1019 710.5873 714.5904 716.8714 742.6847 750.6707 759.6904 767.9782 769.1255 793.1476 819.8803 823.1201 828.1299 838.9336 881.4871 882.3223 886.6600 898.7622 900.8105 907.8016 946.6263 962.0347 966.9412 1012.4212 1015.9846 1043.7959 1045.7471 1051.2164 1065.2361 1066.8307 1088.5535 1092.1179 1112.9428 1128.4374 1139.1452 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