Gaussian 09 GINC-KIMIK2106 CBGUSER 000146628 EM64L-G09RevD.01 20-Jul-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 342.24629999999974 0 1 AuxInfo=1/0/N:26,27,24,25,22,23,13,20,21,19,18,11,16,12,15,17,14,9,8,10,3,4,6,5,7,1,2/E:(1,2)(3,4)(26,27)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,26.1,27.1/rA:52O1O1NN2NNNC3C3C3CC3CC3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3;s8;s4s9;s3;s8;s11;s5s10;s4s12;s6s13;s7s9;s14;s17s18;s12;s15;s20;s21s22;s5;s5;s6;s6;s11;s11;s13;s13;s3;s16;s16;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26773.inp" -scrdir="/scratch/" chk=000146628.chk nprocshared=8 mem=21GB #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 000146628 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 16 16 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 15 16 16 17 18 18 19 20 20 21 21 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 7 7 8 11 32 10 15 14 24 25 16 26 27 17 9 12 10 17 14 13 28 29 15 20 16 30 31 18 21 33 34 19 19 35 36 22 37 23 38 23 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.2516 1.2517 1.4212 1.4244 1.0169 1.3471 1.347 1.418 1.4456 1.4457 1.4577 1.4641 1.4641 1.4265 1.3985 1.3986 1.4051 1.4058 1.3923 1.5283 1.0989 1.0905 1.4051 1.4058 1.5319 1.099 1.0955 1.3969 1.3924 1.0982 1.0978 1.3916 1.3891 1.0869 1.0874 1.3916 1.0865 1.397 1.0885 1.3891 1.0857 1.086 1.0955 1.0956 1.0948 1.0957 1.0959 1.0948 1.0957 1.0961 1.0957 1.0925 1.0961 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 10 14 14 24 16 16 26 1 1 2 3 3 9 8 8 10 4 4 9 3 3 3 13 13 28 8 8 15 11 11 11 16 16 30 5 5 10 4 4 12 6 6 6 13 13 33 7 7 9 14 14 19 17 17 18 12 12 22 15 15 23 20 20 23 21 21 22 5 5 5 41 41 42 5 5 5 44 44 45 6 6 6 47 47 48 6 6 6 50 50 51 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 11 32 32 15 24 25 25 26 27 27 2 17 17 9 12 12 10 17 17 9 14 14 13 28 29 28 29 29 15 20 20 16 30 31 30 31 31 10 18 18 12 21 21 13 33 34 33 34 34 9 19 19 19 35 35 18 36 36 22 37 37 23 38 38 23 39 39 22 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 122.5252 113.3797 116.2177 120.0888 120.1655 120.1683 119.663 110.6267 110.6388 110.2694 122.5493 118.7249 118.7258 121.7087 117.7263 120.5649 117.7835 121.7729 120.4437 121.8889 120.0681 118.0429 110.7177 108.1608 114.0993 106.5231 113.5986 103.025 117.7763 121.7763 120.4474 114.5958 108.3011 110.2829 107.6078 110.7238 104.797 120.1605 118.1732 121.6664 121.8975 120.0599 118.0425 111.9514 109.9565 111.4938 106.9333 109.8972 106.3558 124.8148 114.8029 120.3822 119.9614 121.0003 119.0369 119.5034 121.4211 119.0754 120.3799 122.5677 117.0515 121.661 119.753 118.5861 119.5094 120.2541 120.2364 119.9598 119.9411 120.0991 111.1705 111.0757 110.7747 107.2669 107.7412 108.6698 110.4992 111.9573 110.7177 107.0286 107.7722 108.7024 110.6112 112.1551 110.5574 108.4266 106.5071 108.3843 112.7933 110.0574 111.9302 106.0854 107.8041 107.885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 32 32 8 8 8 32 32 32 15 15 10 10 24 24 25 25 14 14 14 25 25 25 14 14 14 24 24 24 26 26 26 27 27 27 16 16 16 27 27 27 16 16 16 26 26 26 1 1 2 2 3 3 12 12 3 3 9 9 8 8 17 17 8 8 10 10 4 4 9 9 3 3 3 28 28 28 29 29 29 8 8 20 20 8 8 15 15 11 11 11 30 30 30 31 31 31 5 5 10 10 4 4 12 12 7 7 9 9 14 14 35 35 12 12 37 37 15 15 38 38 20 20 39 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 8 11 11 11 11 11 11 10 10 15 15 14 14 14 14 24 24 24 24 24 24 25 25 25 25 25 25 16 16 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 17 17 17 17 9 9 9 9 12 12 12 12 10 10 10 10 17 17 17 17 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 20 20 20 20 16 16 16 16 16 16 16 16 16 18 18 18 18 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 9 12 9 12 13 28 29 13 28 29 9 14 12 21 10 18 10 18 41 42 43 41 42 43 44 45 46 44 45 46 13 33 34 13 33 34 47 48 49 47 48 49 50 51 52 50 51 52 9 19 9 19 10 17 10 17 15 20 15 20 4 14 4 14 7 19 7 19 5 18 5 18 16 30 31 16 30 31 16 30 31 4 21 4 21 22 37 22 37 6 33 34 6 33 34 6 33 34 19 35 19 35 23 38 23 38 18 36 18 36 17 36 17 36 23 39 23 39 22 40 22 40 21 40 21 40 -89.9934 90.0037 122.1719 -57.831 176.7302 -66.9059 47.0835 -36.2734 80.0904 -165.9201 0.0058 -179.9955 -0.0069 179.9981 -120.0113 60.0136 59.3349 -120.6402 162.3685 43.0031 -77.8685 -16.981 -136.3463 102.7821 143.1131 23.9152 -97.5593 -37.5375 -156.7354 81.7902 -162.6957 -43.982 73.7263 74.8028 -166.4835 -48.7752 60.9765 -60.2061 178.7032 -176.3067 62.5107 -58.5799 -58.8279 -177.0812 62.9562 178.4623 60.209 -59.7536 -89.9751 90.0112 90.0073 -90.0064 179.9909 -0.002 -0.0062 -179.999 -179.992 0.0069 0.0051 -179.9959 0.0007 -179.9981 179.9937 -0.0051 -0.0141 -179.9997 179.9932 0.0077 0.021 179.9953 -179.9801 -0.0059 -177.6961 62.1844 -51.9586 64.9306 -55.1889 -169.3319 -47.7835 -167.903 77.9539 0.0015 179.9965 -179.9975 -0.0024 -179.9937 0.3614 0.0052 -179.6397 62.0212 -58.4676 -173.5073 -177.475 62.0361 -53.0036 -63.4861 176.025 60.9854 179.9891 0.4217 0.0144 -179.553 179.9972 -0.0214 0.0021 179.9835 -179.9861 -0.0843 0.0008 179.9026 -0.0116 -179.9157 179.5643 -0.3399 -0.0074 -179.9184 179.6565 -0.2545 -0.0044 179.9775 -179.986 -0.0041 0.007 -179.9749 179.918 -0.0639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 312 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 18931 LenP2D= 57847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.73D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00235 0.00279 0.00421 0.00530 0.00696 0.00827 0.00843 0.00946 0.01143 0.01245 0.01462 0.01554 0.01908 0.02016 0.02079 0.02090 0.02125 0.02129 0.02154 0.02162 0.02164 0.02184 0.02186 0.02208 0.02218 0.02232 0.02288 0.02339 0.02518 0.02600 0.02839 0.03538 0.03893 0.04207 0.04828 0.05418 0.05521 0.06190 0.07056 0.07106 0.07325 0.07468 0.07506 0.07660 0.07737 0.08127 0.08295 0.08605 0.09309 0.09626 0.09797 0.12230 0.12977 0.13243 0.14961 0.15658 0.15721 0.15749 0.15864 0.15916 0.15983 0.15992 0.16000 0.16008 0.16012 0.16025 0.16045 0.16074 0.16117 0.16136 0.16211 0.16384 0.17186 0.17815 0.18224 0.21112 0.21945 0.22072 0.22164 0.22458 0.22677 0.22818 0.23848 0.24154 0.24442 0.24592 0.24847 0.25046 0.25498 0.26045 0.27383 0.29465 0.29851 0.30571 0.33009 0.33429 0.33732 0.33813 0.33901 0.33994 0.34085 0.34116 0.34135 0.34154 0.34159 0.34177 0.34209 0.34246 0.34266 0.34300 0.34681 0.34984 0.35030 0.35160 0.35196 0.35267 0.35302 0.35326 0.35596 0.35935 0.36607 0.36895 0.37494 0.38598 0.38884 0.39660 0.40754 0.41726 0.41934 0.42079 0.43161 0.43821 0.44244 0.44889 0.45180 0.45571 0.45912 0.46629 0.46872 0.47009 0.47599 0.51310 0.53146 0.54414 0.57024 0.77091 0.78151 1.03617 1.22865 RFO step: Lambda=-3.32577872D-08. 1 2 3 0.00094812 0.00000126 0.00000000 0.00000120 0.00000018 0.00000018 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 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 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 2.46086 2.47551 2.59097 2.79516 1.93143 2.57424 2.59991 2.62459 2.78893 2.79637 2.80171 2.79249 2.79827 2.75128 2.73695 2.74692 2.76464 2.72777 2.80485 2.91843 2.10100 2.07380 2.73267 2.70662 2.91625 2.09938 2.08576 2.69094 2.71197 2.09574 2.12055 2.65132 2.65472 2.06166 2.06587 2.64143 2.07435 2.63589 2.06835 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2.06374 2.10933 2.11387 2.10725 2.06049 2.11104 2.04693 2.12517 2.09668 2.09420 2.09222 2.09512 2.09846 2.08957 1.89154 1.96390 1.93690 1.88500 1.88915 1.89528 1.91196 1.90358 1.91802 1.89887 1.89434 1.93685 1.91856 1.97949 1.91165 1.88518 1.88583 1.88053 1.93968 1.90645 1.96268 1.86992 1.89477 1.88734 -0.36860 2.73051 3.04678 -0.13729 2.47328 -1.71646 0.30088 -0.93698 1.15646 -3.10938 0.03010 -3.09656 -0.19842 2.99413 2.95770 -0.12675 -0.43282 2.76592 -2.94219 1.25773 -0.87005 0.42012 -1.66314 2.49226 2.41067 0.33408 -1.79276 -0.96806 -3.04464 1.11171 -2.84860 -0.75352 1.28015 1.22319 -2.96492 -0.93125 0.99803 -1.11428 3.06751 -3.05974 1.11114 -0.99026 -1.05625 -3.11573 1.07203 3.01385 0.95436 -1.14106 -0.28354 2.66779 2.88024 -0.45161 2.64988 -0.48511 -0.44977 2.69843 -2.80183 0.31822 0.30047 -2.86266 0.29667 -2.85990 -2.85103 0.27558 -0.42686 2.91325 2.72144 -0.22163 -0.10739 2.97778 3.04859 -0.14943 2.81143 0.73841 -1.28822 0.72720 -1.34582 2.91074 -1.29932 2.91085 0.88422 0.02872 3.11888 -3.09245 -0.00229 -3.12702 0.07602 -0.00718 -3.08733 0.96685 -1.11469 -3.13406 3.06196 0.98043 -1.03894 -1.19147 3.01018 0.99082 3.04961 -0.04649 -0.03810 -3.13420 3.09915 -0.05286 0.00660 3.13777 -2.91902 0.19041 0.03616 -3.13760 0.09812 -3.01046 -3.08798 0.08662 0.01239 -3.11539 3.09414 -0.03364 -0.00155 3.13183 -3.13224 0.00114 -0.00799 -3.14141 3.11981 -0.01362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000008 0.005961 0.000948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.045237e-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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 13 14 15 16 16 17 18 18 19 20 20 21 21 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 7 7 8 11 32 10 15 14 24 25 16 26 27 17 9 12 10 17 14 13 28 29 15 20 16 30 31 18 21 33 34 19 19 35 36 22 37 23 38 23 39 40 41 42 43 44 45 46 47 48 49 50 51 52 1.3022 1.31 1.3711 1.4791 1.0221 1.3622 1.3758 1.3889 1.4758 1.4798 1.4826 1.4777 1.4808 1.4559 1.4483 1.4536 1.463 1.4435 1.4843 1.5444 1.1118 1.0974 1.4461 1.4323 1.5432 1.1109 1.1037 1.424 1.4351 1.109 1.1221 1.403 1.4048 1.091 1.0932 1.3978 1.0977 1.3949 1.0945 1.4308 1.0952 1.0955 1.1017 1.1101 1.1043 1.1059 1.0981 1.1097 1.1052 1.1208 1.1048 1.102 1.1045 1.1203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 11 10 14 14 24 16 16 26 1 1 2 3 3 9 8 8 10 4 4 9 3 3 3 13 13 28 8 8 15 11 11 11 16 16 30 5 5 10 4 4 12 6 6 6 13 13 33 7 7 9 14 14 19 17 17 18 12 12 22 15 15 23 20 20 23 21 21 22 5 5 5 41 41 42 5 5 5 44 44 45 6 6 6 47 47 48 6 6 6 50 50 51 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 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 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 11 32 32 15 24 25 25 26 27 27 2 17 17 9 12 12 10 17 17 9 14 14 13 28 29 28 29 29 15 20 20 16 30 31 30 31 31 10 18 18 12 21 21 13 33 34 33 34 34 9 19 19 19 35 35 18 36 36 22 37 37 23 38 38 23 39 39 22 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 50 51 52 51 52 52 129.7613 115.4759 113.1448 118.6381 119.2486 125.5812 113.7869 111.6972 113.0013 111.5123 122.3255 118.9266 118.7351 124.5339 118.3976 117.0263 116.4536 125.3986 118.1467 122.5162 118.5619 118.9166 112.0583 107.9993 110.8763 108.8985 110.8771 105.8787 117.6082 123.7097 118.6709 111.7878 109.4632 109.6452 107.3221 112.2221 106.1921 123.3304 118.9715 117.6209 122.7444 118.1093 119.0831 113.6696 107.2303 111.6686 108.5982 108.717 106.6746 122.4418 116.0923 120.5518 122.0793 120.0756 117.7956 120.8748 118.2444 120.8547 121.116 120.7372 118.0567 120.9539 117.2812 121.7621 120.1307 119.9888 119.8758 120.0418 120.2327 119.7238 108.378 112.5215 110.9775 108.0023 108.2394 108.5929 109.5398 109.0497 109.9007 108.823 108.5376 110.9669 109.9254 113.4168 109.5286 108.0132 108.0507 107.7461 111.1377 109.2313 112.4519 107.1382 108.5626 108.1361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 32 32 8 8 8 32 32 32 15 15 10 10 24 24 25 25 14 14 14 25 25 25 14 14 14 24 24 24 26 26 26 27 27 27 16 16 16 27 27 27 16 16 16 26 26 26 1 1 2 2 3 3 12 12 3 3 9 9 8 8 17 17 8 8 10 10 4 4 9 9 3 3 3 28 28 28 29 29 29 8 8 20 20 8 8 15 15 11 11 11 30 30 30 31 31 31 5 5 10 10 4 4 12 12 7 7 9 9 14 14 35 35 12 12 37 37 15 15 38 38 20 20 39 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 8 8 8 8 11 11 11 11 11 11 10 10 15 15 14 14 14 14 24 24 24 24 24 24 25 25 25 25 25 25 16 16 16 16 16 16 26 26 26 26 26 26 27 27 27 27 27 27 17 17 17 17 9 9 9 9 12 12 12 12 10 10 10 10 17 17 17 17 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 20 20 20 20 16 16 16 16 16 16 16 16 16 18 18 18 18 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 9 12 9 12 13 28 29 13 28 29 9 14 12 21 10 18 10 18 41 42 43 41 42 43 44 45 46 44 45 46 13 33 34 13 33 34 47 48 49 47 48 49 50 51 52 50 51 52 9 19 9 19 10 17 10 17 15 20 15 20 4 14 4 14 7 19 7 19 5 18 5 18 16 30 31 16 30 31 16 30 31 4 21 4 21 22 37 22 37 6 33 34 6 33 34 6 33 34 19 35 19 35 23 38 23 38 18 36 18 36 17 36 17 36 23 39 23 39 22 40 22 40 21 40 21 -21.0912 156.4708 174.5829 -7.8551 141.6656 -98.3932 17.1892 -53.7159 66.2253 -178.1923 1.7276 -177.4286 -11.3726 171.5467 169.5114 -7.2124 -24.7839 158.4923 -168.6254 72.0135 -49.9007 24.052 -95.3091 142.7766 138.3084 19.3126 -102.5311 -55.3091 -174.3049 63.8514 -163.1907 -43.1558 73.3623 70.1072 -169.8579 -53.3399 57.1838 -63.8432 175.7567 -175.3084 63.6646 -56.7356 -60.51 -178.5106 61.4321 172.6897 54.6891 -65.3682 -16.2527 152.8471 165.0143 -25.8859 151.8183 -27.8019 -25.7742 154.6056 -160.5266 18.2412 17.2189 -164.0133 16.999 -163.8476 -163.3521 15.8012 -24.4594 166.9142 155.9263 -12.7001 -6.155 170.6103 174.6579 -8.5769 161.0626 42.2894 -73.8268 41.6478 -77.1254 166.7584 -74.4614 166.7654 50.6493 1.6462 178.6998 -177.1855 -0.1319 -179.1661 4.3525 -0.4106 -176.892 55.3888 -63.8692 -179.5692 175.4253 56.1673 -59.5327 -68.2815 172.4605 56.7605 174.7379 -2.6472 -2.1729 -179.558 177.5696 -3.0273 0.3791 179.7822 -167.2534 10.9053 2.0671 -179.7742 5.6219 -172.4886 -176.9361 4.9534 0.7094 -178.4989 177.2824 -1.9259 -0.0899 179.44 -179.466 0.064 -0.4567 -179.9891 178.7525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 342.24629999999974 AuxInfo=1/0/N:26,27,24,25,22,23,13,20,21,19,18,11,16,12,15,17,14,9,8,10,3,4,6,5,7,1,2/E:(1,2)(3,4)(26,27)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,26.1,27.1/rA:52O1O1NN2NNNC3C3C3CC3CC3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3;s8;s4s9;s3;s8;s11;s5s10;s4s12;s6s13;s7s9;s14;s17s18;s12;s15;s20;s21s22;s5;s5;s6;s6;s11;s11;s13;s13;s3;s16;s16;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2716735 0.1303082 0.0980301 -13.98994 -13.97546 -9.95407 -9.95112 -9.94297 -9.94124 -9.93923 -9.92961 -9.91913 -9.91828 -9.91545 -9.91267 -9.91215 -9.91159 -9.90958 -9.90893 -9.90657 -9.90476 -9.90465 -9.89539 -9.88539 -9.88384 -1.13434 -0.96343 -0.89533 -0.86069 -0.84990 -0.83579 -0.81054 -0.78660 -0.73894 -0.73382 -0.70329 -0.68943 -0.68204 -0.65154 -0.64624 -0.62616 -0.62508 -0.59992 -0.59310 -0.56597 -0.55946 -0.54780 -0.52124 -0.51650 -0.51072 -0.50248 -0.48355 -0.46854 -0.46011 -0.44398 -0.44019 -0.43966 -0.42937 -0.42733 -0.42242 -0.41847 -0.41539 -0.40462 -0.39969 -0.39337 -0.39014 -0.38855 -0.38199 -0.37848 -0.37161 -0.35353 -0.35166 -0.34591 -0.34527 -0.33582 -0.33384 -0.32920 -0.32508 -0.31937 -0.31532 -0.31017 -0.30562 -0.30242 -0.29219 -0.28537 -0.28141 -0.25877 -0.25274 -0.24675 -0.24340 -0.22200 -0.20319 -0.19873 -0.17793 -0.15377 -0.15108 -0.11161 -0.10471 -0.04971 -0.04071 -0.00939 0.01003 0.06262 0.08547 0.08913 0.09105 0.09268 0.10185 0.10274 0.10701 0.11513 0.11818 0.12579 0.12648 0.12960 0.13171 0.13419 0.14227 0.14329 0.14898 0.15143 0.15395 0.15703 0.16090 0.16487 0.17019 0.17084 0.17501 0.18047 0.18230 0.19073 0.19440 0.20051 0.20612 0.20688 0.20935 0.21197 0.21509 0.22305 0.22585 0.22824 0.23124 0.23875 0.24410 0.24749 0.25096 0.25854 0.26010 0.26306 0.26630 0.27062 0.27210 0.28096 0.28617 0.28944 0.29050 0.29432 0.29682 0.30813 0.31293 0.31508 0.32473 0.32974 0.33937 0.34116 0.34441 0.35127 0.35833 0.36181 0.36462 0.36998 0.37138 0.37380 0.37631 0.38246 0.38582 0.39183 0.39414 0.39524 0.39875 0.40242 0.40580 0.41168 0.41444 0.41965 0.42324 0.43137 0.43962 0.44107 0.44439 0.45451 0.46390 0.47066 0.47539 0.48499 0.49102 0.49917 0.50934 0.51307 0.52883 0.53441 0.53512 0.55045 0.56604 0.57799 0.58550 0.58843 0.59941 0.61680 0.61977 0.63093 0.64390 0.64805 0.65640 0.66104 0.66653 0.67800 0.68171 0.69181 0.70631 0.72006 0.72608 0.72893 0.75029 0.76169 0.77160 0.78322 0.79854 0.80362 0.81169 0.83182 0.84693 0.85516 0.86061 0.86813 0.88066 0.88270 0.89578 0.90066 0.91557 0.92399 0.92988 0.93517 0.95205 0.95655 0.96516 0.97431 0.98152 0.99646 1.00617 1.02402 1.03806 1.05332 1.05905 1.06471 1.07660 1.08525 1.09458 1.10091 1.10951 1.11254 1.11749 1.12101 1.13817 1.15393 1.15944 1.16923 1.18789 1.19668 1.20377 1.21412 1.21611 1.22464 1.24165 1.25281 1.26390 1.28112 1.29585 1.30903 1.32488 1.38737 1.42146 1.44611 1.47398 1.50305 1.53162 1.54914 1.57078 1.59893 1.76224 1.81571 22.27234 22.45254 22.52944 22.53408 22.55904 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0.02411 0.01775 0.02563 0.05274 0.00703 0.09536 0.02741 0.03202 0.05855 0.07723 -0.00477 -0.12337 0.01122 -0.01442 0.08746 0.04284 -0.06515 -0.02905 0.00596 0.05275 0.12562 0.05264 -0.18870 0.18307 0.18448 0.08889 0.12394 -0.33551 0.03577 0.06993 -0.09385 -0.23793 0.11618 0.30634 0.25189 -0.21472 -0.17660 -0.26588 -0.37191 -0.13097 0.08784 -0.25270 -0.22741 -0.05526 0.15818 0.39692 0.11655 -0.53752 -0.58630 -0.28355 0.05258 0.13537 -0.02794 -0.03034 -0.11226 0.08653 0.03431 0.00214 -0.04864 -0.11061 -0.03908 0.43177 0.22537 -0.13329 0.16624 0.10635 0.16086 -0.03431 0.02469 0.00665 0.07295 -0.07006 0.00181 -0.00009 0.00089 0.01481 0.00044 -0.00247 0.01477 -0.00181 0.00034 0.00575 0.00902 0.00369 0.00173 -0.00293 -0.00163 -0.00048 -0.00080 -0.00024 0.00061 -0.00074 0.00077 0.01245 0.00116 -0.00004 -0.00024 -0.00074 -0.00378 -0.00080 0.00006 -0.00006 -0.00004 -0.00001 0.00000 -0.00055 0.00005 0.00031 0.00000 0.00000 -0.00002 -0.00004 -0.00010 0.00003 -0.00001 0.00003 0.00004 0.00003 -0.00005 -0.00001 -0.00067 -0.00001 0.00002 -0.00098 0.00455 0.00017 0.00025 -0.00078 -0.00095 -0.00032 -0.00042 -0.00459 -0.00210 -0.00142 -0.00110 -0.00074 0.00025 0.00133 -0.00092 0.00048 0.00106 0.00400 -0.00141 -0.00188 0.00099 0.00513 0.00941 0.00191 0.01054 0.00687 0.01608 -0.02015 0.02677 -0.01589 -0.00028 -0.00510 -0.00930 0.00153 0.01304 0.00668 -0.00824 -0.00696 -0.03105 0.00098 -0.02882 -0.01564 0.04422 -0.05007 -0.06807 -0.00346 0.01546 -0.00785 -0.00169 0.00199 -0.01007 0.05095 -0.14679 -0.00357 0.00582 0.02319 -0.01469 -0.03706 -0.01430 0.00944 0.00148 0.00448 -0.02545 0.00235 -0.00794 0.04528 0.00017 0.01207 0.00792 0.00302 -0.02224 -0.01346 0.21974 0.00269 -0.01726 -0.00028 -0.01379 0.01591 0.00116 0.00654 -0.29900 -0.03916 0.01457 -0.06083 0.19387 0.14531 0.05470 -0.01123 -0.17058 0.03204 -0.51140 -0.17405 -0.00680 -0.43691 0.12708 -0.11733 0.31476 0.26699 0.16618 -0.32695 0.07365 0.32386 0.01750 -0.11557 -0.30135 -0.37872 -0.22304 0.71608 -0.65192 0.05735 -0.28501 0.49048 0.17820 0.60839 0.63339 0.57017 -0.60502 -0.45018 -0.03928 -0.12406 0.40579 0.87807 -0.18064 0.07729 -0.35288 -0.24195 0.01710 -0.10864 0.21861 0.18000 0.00091 -0.10627 0.01165 0.42961 0.14811 0.25245 -0.35117 -0.02443 -0.01456 -0.11857 -0.20957 0.42111 -0.30020 0.17495 0.21831 -0.08533 -0.14234 0.06092 0.16992 0.04276 -0.15114 0.00673 0.08250 -0.01947 0.02311 -0.05366 0.02409 0.06493 -0.05708 0.09843 0.11418 -0.05377 0.05681 0.14977 -0.06345 0.08000 0.21849 -0.08644 0.08000 0.05023 -0.02844 0.50323 0.06356 0.05702 0.03007 -0.10959 -0.23158 0.25658 -0.10035 0.18094 -0.19914 -0.13529 0.05672 -0.18778 -0.06097 0.31574 0.34413 0.01676 0.41798 0.08863 0.00545 -0.17539 -0.10286 -0.18987 0.08968 -0.07087 -0.04037 -0.06569 0.12212 0.14173 0.19074 0.07516 0.24107 -0.01250 0.00734 0.00402 0.03589 -0.20774 -0.34195 -0.01166 -0.18594 0.11326 -0.05942 0.18957 0.04403 0.12304 -0.14906 -0.12349 -0.52239 -0.17853 -0.30596 -0.59064 -0.93968 0.89066 -0.63591 -0.03920 0.32682 0.60586 -0.57470 -0.60533 -0.52375 0.47089 0.25297 0.51584 0.68560 0.25017 -0.16973 0.59511 0.53966 -0.06079 -0.02338 -0.51028 -0.14723 0.88570 1.14043 0.86115 -0.21722 -0.61914 0.74476 0.06747 -0.02629 0.26068 0.06339 0.01255 0.08861 0.08874 0.15307 -0.19301 -0.20391 0.06889 -0.07514 -0.06591 -0.13945 0.04120 -0.06147 -0.09179 -0.17588 0.35503 -0.00463 -0.00116 -0.00204 -0.03717 -0.00039 0.01249 -0.07556 0.00792 0.00247 -0.09412 -0.12851 -0.08771 -0.03649 -0.02335 -0.01136 0.00104 0.00909 0.00021 -0.00552 0.00523 0.00290 0.01773 0.00544 0.00349 0.00040 0.01260 0.02970 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1.4025 -1.8427 0.9527 2.5041 -144.3436 -140.0872 -164.5946 11.8040 0.8051 6.0040 5.3316 9.5879 -14.9195 11.8040 0.8051 6.0040 57.0140 -26.9278 1.3979 46.9720 2.4764 20.9767 19.0873 -6.9677 1.1110 -4.8086 -9240.0412 -3814.3117 -953.5449 38.5478 37.3626 -101.9521 -26.7930 -6.7153 20.3947 -2233.1557 -1760.6574 -932.5485 34.5398 49.8739 28.4598 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.24629999999974 AuxInfo=1/0/N:26,27,24,25,22,23,13,20,21,19,18,11,16,12,15,17,14,9,8,10,3,4,6,5,7,1,2/E:(1,2)(3,4)(26,27)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,26.1,27.1/rA:52O1O1NN2NNNC3C3C3CC3CC3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3;s8;s4s9;s3;s8;s11;s5s10;s4s12;s6s13;s7s9;s14;s17s18;s12;s15;s20;s21s22;s5;s5;s6;s6;s11;s11;s13;s13;s3;s16;s16;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2438552 0.1311824 0.0975454 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= 306 306 306 306 306 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 22578 NPrTT= 115123 LenC2= 18903 LenP2D= 57467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.61D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 304 304 305 307 307 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1199.02880726905 -1199.13476774828 -0.105960479231 -1198.06379930800 1.070968440281 -1198.02439714207 0.039402165930 -1198.02432064732 0.000076494752 -1195.27129008249 2.753030564824 -1197.74307498243 -2.471784899937 -1193.69417449425 4.048900488174 -1199.17312902363 -5.478954529377 -1199.32403172961 -0.150902705982 -1199.55029543596 -0.226263706350 -1199.57307684295 -0.022781406984 -1199.58845221959 -0.015375376644 -1199.59150961729 -0.003057397698 -1199.59184239526 -0.000332777972 -1199.59193307641 -0.000090681151 -1199.59194477132 -0.000011694911 -1199.59194827997 -0.000003508642 -1199.59194851224 -0.000000232271 -1199.59194859229 -0.000000080053 -1199.59194859374 -0.000000001450 -1199.59194859434 -0.000000000602 -1199.59194859435 -0.000000000006 -1199.59194859441 -0.000000000057 -1199.59194859 24 1.195963735102e+03 -7.866617321166e+03 2.935745493996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818734. IVT= 330334 IEndB= 330334 NGot= 2818572288 MDV= 1499291475 LenX= 1499291475 LenY= 1499188634 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.51804329e-01 -7.24982049e-01 3.74822755e-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 49 50 51 52 8 8 7 7 7 7 7 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 -0.005097415 0.008100455 -0.054742370 -0.031448664 0.013138098 0.042175966 0.024265649 0.019288380 -0.022601958 0.027433241 0.003976194 0.009074106 -0.012212674 -0.002889239 -0.007732577 0.001238480 0.003326358 0.004859666 0.002533712 -0.019649648 -0.003628919 -0.029521257 -0.010071023 -0.003828106 -0.035438180 -0.005615715 -0.006135380 0.004430868 -0.022287893 -0.003707174 -0.019015369 -0.018389161 0.018663787 -0.018068498 0.001521972 -0.010162066 -0.003351603 0.003701803 -0.006992404 0.047203878 0.041338277 0.011265924 0.010128675 0.009951965 0.002028199 0.018056918 -0.007397488 0.000406207 0.022712570 0.028037639 0.006265804 0.008969531 0.000341387 0.009385517 -0.017100555 0.002753793 -0.002353993 -0.007760112 -0.026293720 -0.001590701 0.024510265 -0.033611511 0.008476729 -0.027124334 -0.000459554 -0.008432185 0.029705123 0.007518805 0.008581133 -0.001071249 0.006199911 -0.000133678 0.006913234 -0.010010556 0.002846268 0.006975887 0.002374850 0.007889849 0.005485835 0.010755604 0.001308416 -0.001977286 -0.013295774 0.010808028 -0.001590665 0.012318161 -0.002288087 -0.000215196 -0.008209390 -0.004297598 0.000904065 0.007592818 -0.002298436 -0.004072534 -0.004682934 -0.003313335 -0.000884924 -0.003218780 0.007379974 -0.011509745 -0.002364095 -0.009353122 0.005085292 0.002052738 0.000673612 -0.005284189 0.002481069 -0.002660721 -0.005737861 0.004746925 -0.000633019 0.003830573 0.004304957 0.000840572 -0.003521560 -0.005491712 -0.000713864 0.004312595 -0.004563508 0.001377954 0.005084564 -0.002982545 -0.000445142 -0.004433318 -0.000518110 0.005373584 0.002099249 0.012971320 0.004543996 0.006062653 0.007079462 -0.000152436 -0.003588178 -0.001272362 -0.003236315 0.004008651 -0.010090224 -0.001097324 0.002333437 -0.005698524 0.002118224 -0.015221084 -0.003099235 -0.002105112 -0.000593644 0.006163948 0.001627039 0.006182162 -0.001985322 -0.002192155 0.000161726 0.004152037 0.004116808 -0.014788739 -0.002040904 -0.005259185 0.054742370 0.013173167 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1199.66268601610 -1199.66270036361 -0.000014347509 -1199.66269858519 0.000001778414 -1199.66270044998 -0.000001864782 -1199.66270051153 -0.000000061555 -1199.66270052025 -0.000000008721 -1199.66270052516 -0.000000004909 -1199.66270052624 -0.000000001077 -1199.66270052629 -0.000000000058 -1199.66270052634 -0.000000000042 -1199.66270053 10 1.193826495416e+03 -7.784093900951e+03 2.895809653233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1335818734. IVT= 330334 IEndB= 330334 NGot= 2818572288 MDV= 1499291475 LenX= 1499291475 LenY= 1499188634 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= 51360 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 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 -18.764752 -18.761009 -14.173223 -14.047051 -14.034717 -13.984717 -13.981146 -9.973617 -9.968258 -9.954556 -9.947507 -9.941936 -9.939896 -9.932514 -9.929295 -9.923695 -9.918090 -9.917656 -9.917325 -9.915772 -9.912849 -9.912176 -9.909407 -9.906733 -9.903485 -9.892883 -9.889931 -1.066778 -0.910109 -0.888650 -0.878557 -0.854992 -0.826061 -0.788155 -0.770848 -0.730442 -0.718977 -0.693082 -0.686575 -0.673053 -0.660990 -0.650254 -0.627958 -0.622796 -0.594957 -0.582702 -0.572834 -0.560243 -0.542273 -0.521945 -0.507164 -0.502634 -0.491796 -0.483852 -0.457394 -0.452724 -0.446075 -0.437418 -0.431308 -0.427282 -0.422130 -0.418166 -0.411647 -0.410134 -0.405411 -0.398693 -0.389941 -0.384619 -0.381477 -0.376507 -0.371128 -0.370211 -0.366773 -0.364032 -0.357119 -0.345175 -0.336861 -0.335369 -0.332825 -0.328587 -0.319782 -0.311626 -0.310352 -0.309050 -0.300478 -0.297504 -0.289686 -0.286135 -0.259249 -0.236128 -0.230758 -0.225961 -0.224550 -0.204412 -0.201487 -0.193353 -0.164434 -0.153169 -0.110599 -0.081813 -0.052807 -0.030227 -0.000282 0.005935 0.046716 0.066260 0.070599 0.075210 0.080908 0.093889 0.095717 0.100229 0.101111 0.111621 0.116351 0.120075 0.122604 0.125001 0.130276 0.131552 0.137005 0.138870 0.142072 0.143161 0.147232 0.153036 0.158528 0.162425 0.169654 0.174080 0.176923 0.180060 0.184587 0.187129 0.191017 0.192983 0.194738 0.199649 0.202013 0.203433 0.207018 0.209618 0.212705 0.219566 0.223029 0.227389 0.234498 0.239424 0.247658 0.252034 0.258336 0.262345 0.266323 0.268934 0.274734 0.280251 0.282690 0.285838 0.290017 0.294132 0.304826 0.310186 0.314011 0.317839 0.322300 0.324879 0.327887 0.331874 0.340421 0.343114 0.349559 0.351558 0.356821 0.357915 0.360636 0.365181 0.369522 0.372393 0.375693 0.377695 0.384838 0.385013 0.387609 0.396292 0.401021 0.401239 0.404561 0.413569 0.416585 0.423663 0.431527 0.439352 0.443993 0.448697 0.456229 0.459560 0.467212 0.478931 0.485491 0.490674 0.503577 0.506479 0.513634 0.532284 0.534841 0.545788 0.546852 0.565296 0.585886 0.597313 0.600425 0.606559 0.618288 0.622870 0.636299 0.638583 0.645320 0.656512 0.667583 0.673593 0.675955 0.680460 0.705770 0.710107 0.722674 0.735554 0.741833 0.770009 0.775766 0.800728 0.811757 0.817910 0.827787 0.838644 0.857532 0.870159 0.878742 0.887922 0.894012 0.900432 0.913127 0.918157 0.931166 0.935603 0.945540 0.955186 0.958313 0.974290 0.980644 0.987087 0.998891 1.006877 1.013144 1.023290 1.027903 1.038977 1.058037 1.065652 1.069213 1.078859 1.100742 1.109652 1.114087 1.121881 1.131684 1.137185 1.143441 1.146593 1.157378 1.164806 1.179348 1.205587 1.207410 1.213437 1.226505 1.244938 1.264214 1.274866 1.295725 1.306861 1.333453 1.344905 1.363017 1.383911 1.434055 1.464902 1.479038 1.492790 1.528306 1.546474 1.580844 1.669753 1.778062 22.265143 22.450113 22.507485 22.531156 22.535413 22.556675 22.564482 22.573050 22.598463 22.604961 22.614688 22.634191 22.650453 22.674736 22.682394 22.686394 22.720117 22.744771 22.780654 22.781453 31.385573 31.526855 31.529557 31.541343 31.599300 41.507668 41.585292 29.116983 29.117218 22.047176 22.047479 22.045268 22.044622 22.050359 15.955039 15.956221 15.954280 15.953137 15.953522 15.957034 15.958320 15.953175 15.952303 15.954480 15.953301 15.956639 15.958810 15.955588 15.955791 15.953595 15.954139 15.957816 15.956826 15.957245 2.461362 2.788715 1.799227 1.851409 1.876735 1.742850 1.616444 1.625301 1.576399 1.776537 1.599497 1.613672 1.677426 1.528092 1.756425 1.577855 1.419140 1.532863 1.733084 1.711753 1.460823 1.492547 1.491894 1.595528 1.550621 1.305640 1.492785 2.044381 1.555308 1.320023 1.409428 1.441038 1.153524 1.390097 1.287224 1.641602 1.659776 1.311448 1.517257 1.190785 1.160134 1.316738 1.367237 1.254841 1.374770 1.271359 1.252954 1.223735 1.266051 1.330446 1.161735 1.067646 1.151450 1.324722 1.299291 1.188590 1.465068 1.337025 1.357912 1.241698 1.180901 1.396088 2.061094 1.655561 1.842661 1.750411 2.227408 2.235781 1.637041 1.704881 1.655137 2.153060 1.898607 1.505414 1.673137 1.856600 1.668740 1.369508 1.614450 1.899504 1.214974 1.364814 1.742108 1.579936 1.160944 1.221450 1.382305 1.739924 1.434114 1.884135 1.309432 1.272817 1.239592 1.280082 1.318400 1.229286 1.362119 1.555684 1.285055 1.373274 1.405857 1.068286 1.408869 1.545375 1.235802 1.675829 1.282995 1.308902 1.494598 1.859781 1.680377 1.509695 1.495249 1.429176 1.466667 1.316511 1.475022 1.775390 1.365311 1.837343 1.549803 1.664708 1.505708 1.604394 1.464406 1.468549 1.600770 1.549045 1.650350 1.709913 1.718141 1.460867 1.420717 1.898325 1.495771 1.686091 1.689146 1.546273 1.857799 1.628441 1.723865 1.586709 1.785592 1.951213 1.955972 1.704287 1.661683 1.838010 1.897011 1.877152 2.060810 1.859854 1.994631 1.727499 1.781129 1.896611 1.975874 2.207166 2.249937 2.003848 1.757108 2.031528 2.047360 2.576106 2.225995 2.309463 1.895028 2.176147 2.211227 2.031386 2.209612 2.341984 1.668302 2.137356 2.002726 2.207478 2.369944 2.144868 2.179612 2.185000 2.163841 2.623515 2.045056 2.312252 2.164887 2.626246 3.078451 2.462071 2.258899 2.114082 2.465428 2.018015 2.273438 2.296510 2.530641 2.671048 2.840992 2.275971 2.363373 2.385304 2.299520 2.295628 2.418674 2.329634 2.496835 2.411859 2.704039 2.465126 2.742258 2.571051 2.586434 2.658924 2.746648 2.937258 2.900487 2.710261 2.672777 2.844194 2.846131 2.860867 2.813807 2.653109 2.883365 2.910324 2.608687 2.818453 2.809337 2.739449 2.624724 2.725681 2.722647 2.690458 2.834729 2.698740 2.685184 2.873206 2.647349 2.700068 2.698128 2.684091 2.820387 2.666717 2.824469 2.815870 2.939441 2.682676 2.755488 2.733384 2.762512 2.810293 2.940600 2.831892 2.886626 2.826484 2.871311 3.154318 3.431366 3.340516 3.260762 3.186152 3.490354 4.167151 4.160005 3.988366 4.830079 5.320547 57.414018 57.408748 57.401743 57.404120 57.399684 57.396237 57.400884 57.397051 57.409829 57.402800 57.407244 57.399349 57.406885 57.390991 57.388365 57.398480 57.402971 57.393687 57.380699 57.384111 80.067446 80.071661 80.069639 80.071110 80.068454 105.849884 105.839083 1.193826495416D+03 PT40645.100S 2017-07-20T18:44:56.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13268 0.85884 0.98759 0.91426 1.34959 1.04260 0.92452 0.43343 0.35492 0.18277 1.13267 0.85882 0.98464 0.94237 1.13852 1.03797 1.14353 0.28525 0.35448 0.29471 1.15903 0.83121 0.80493 0.76744 0.93255 1.21671 0.99332 0.07250 0.46159 0.19827 1.15962 0.83032 0.87689 0.75626 1.15302 0.93277 0.88051 0.28706 -0.18440 0.27550 1.15896 0.83134 0.79466 0.71331 0.92528 1.19370 1.00646 0.05836 0.34909 0.16443 1.15939 0.83090 0.83647 0.72934 1.16797 0.91377 0.93930 0.35407 0.05813 0.07342 1.15953 0.83052 0.89237 0.62371 1.02265 0.98006 0.96113 0.16208 0.30429 0.07305 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13274 0.85886 0.98573 0.94528 1.26392 1.00809 1.01837 0.43769 0.26980 0.31930 1.13273 0.85888 0.98284 0.94293 1.07007 0.98252 1.24101 0.33671 0.27559 0.43998 1.15910 0.83115 0.81645 0.75145 0.98080 1.00355 1.12870 0.10557 0.18922 0.39305 1.15965 0.83033 0.87096 0.78029 1.10916 0.92058 0.92455 0.27194 -0.05269 0.29926 1.15916 0.83113 0.81675 0.71371 1.00147 0.94805 1.11938 0.14134 0.05823 0.34189 1.15941 0.83095 0.83281 0.73500 1.16972 0.89467 0.94095 0.37199 0.06293 0.09898 1.15964 0.83050 0.88587 0.67031 0.99036 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0.19335 1.17435 0.81402 0.74805 0.55730 0.93053 0.89668 0.79276 0.15795 0.05584 0.22674 1.17439 0.81400 0.75515 0.54319 0.93556 0.90067 0.77321 0.18854 0.03080 0.21837 1.17440 0.81412 0.75195 0.54918 0.90641 0.92067 0.77982 -0.00421 0.15807 0.23497 1.17442 0.81413 0.75522 0.54404 0.91693 0.91770 0.76974 0.03941 0.07736 0.21952 1.17425 0.81434 0.73404 0.71155 0.93466 0.80346 0.95081 0.22186 0.09391 0.21625 1.17425 0.81432 0.73397 0.72204 0.88361 0.90507 0.90132 0.17294 0.17992 0.16872 1.17431 0.81432 0.73520 0.67807 0.87488 0.94529 0.84933 0.16855 0.23581 0.13108 1.17428 0.81431 0.73108 0.70864 0.94213 0.84731 0.89012 0.22351 0.13834 0.17406 0.51237 0.26640 0.51500 0.20504 0.51266 0.30992 0.51022 0.21212 0.50109 0.21742 0.51629 0.28558 0.51117 0.29392 0.51787 0.23270 0.50793 0.21319 0.51871 0.28043 0.51346 0.23102 0.51593 0.25521 0.51553 0.25366 0.51256 0.25190 0.50919 0.25719 0.51041 0.24002 0.51225 0.26873 0.49625 0.17953 0.51043 0.27391 0.51426 0.26747 0.50873 0.30523 0.51324 0.26397 0.51085 0.20439 0.51312 0.27123 0.50889 0.31036 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 O O N N N N N 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 -0.239780 -0.263270 -0.359045 -0.114027 -0.131089 -0.097402 -0.015495 0.298324 0.188258 -0.168516 -0.370625 0.222002 -0.430246 0.335776 -0.051593 -0.355642 0.283916 -0.369794 -0.458968 -0.354208 -0.333882 -0.285376 -0.228474 -0.655129 -0.656152 -0.606843 -0.643801 0.221227 0.279960 0.177421 0.277663 0.281487 0.198133 0.194913 0.249429 0.278881 0.200861 0.255518 0.228860 0.230811 0.235539 0.233627 0.249577 0.219018 0.324217 0.215665 0.218274 0.186040 0.222793 0.284760 0.215654 0.180755 0.00000 9.81179739e-01 -5.70441293e-01 1.70524108e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4939 -1.4499 4.3343 5.2065 -138.3038 -139.4577 -169.1199 17.7642 -0.4596 11.4938 10.6567 9.5028 -20.1594 17.7642 -0.4596 11.4938 84.9669 17.2222 67.7407 63.6914 24.7898 66.3584 31.2204 14.8741 4.9881 10.1165 -8720.4522 -4186.4620 -1418.9651 509.8898 120.0093 445.1051 -250.0977 34.2700 -487.4929 -2112.7594 -1779.6960 -1000.3694 -28.4980 -9.2594 188.4647 0 -1199.6627005 4.228E-9 1.059E-5 7.922961,7.0650792,-14.9880402,13.2072335,-0.3417342,8.545332 C01 [X(C20H25N5O2)] 0.9811797 -0.5704413 1.7052411 @ 0.000017938 0.000019320 0.000020800 -0.000007948 0.000022483 0.000000265 0.000000831 0.000014528 -0.000027990 0.000007016 -0.000009387 -0.000004283 0.000002047 -0.000011675 0.000015417 0.000026894 -0.000004096 -0.000010130 -0.000015887 -0.000041832 -0.000008900 0.000006093 -0.000016873 0.000008551 -0.000017299 0.000023971 -0.000006536 -0.000006512 0.000016126 0.000023271 -0.000016430 0.000011685 0.000017177 0.000012967 -0.000001639 -0.000008324 -0.000004512 0.000004158 0.000008858 0.000008531 -0.000007892 -0.000035837 0.000001842 0.000014354 0.000001501 -0.000006199 -0.000008358 0.000001505 0.000010868 -0.000012066 -0.000013586 0.000015464 -0.000002814 0.000005752 0.000006133 0.000004029 0.000009230 -0.000011307 -0.000001386 0.000001494 0.000005161 -0.000009112 -0.000000834 -0.000004390 -0.000004658 -0.000004904 0.000005624 0.000003311 -0.000001319 -0.000009199 0.000016031 -0.000007998 -0.000010788 0.000003590 -0.000037634 -0.000017889 0.000003691 0.000015953 -0.000010261 0.000012557 -0.000007654 0.000002560 0.000002770 0.000000160 -0.000005246 -0.000009738 0.000001533 -0.000004497 -0.000004372 -0.000003958 0.000007013 0.000008248 0.000002829 -0.000006642 -0.000000806 -0.000000389 -0.000002431 -0.000001892 0.000001385 -0.000000758 0.000004107 -0.000001160 0.000003548 0.000005381 0.000014464 0.000003262 0.000001221 -0.000000864 -0.000000911 0.000003997 -0.000007787 0.000000359 -0.000000163 -0.000003428 -0.000001343 0.000000725 -0.000005101 -0.000001452 -0.000001100 -0.000003186 0.000001890 -0.000003102 -0.000002617 -0.000001355 -0.000000891 0.000002371 -0.000000690 -0.000001847 0.000006100 -0.000014169 -0.000009139 0.000001308 0.000008912 -0.000014440 0.000020393 0.000006353 -0.000010214 0.000012997 0.000002329 0.000000264 0.000000743 0.000002504 0.000000072 0.000000679 0.000002291 -0.000001604 0.000002557 0.000009021 -0.000005018 0.000001139 -0.000000986 -0.000000735 0.000004270 0.000001651 0.000000231 0.000001716 342.24629999999974 AuxInfo=1/0/N:26,27,24,25,22,23,13,20,21,19,18,11,16,12,15,17,14,9,8,10,3,4,6,5,7,1,2/E:(1,2)(3,4)(26,27)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,26.1,27.1/rA:52O1O1NN2NNNC3C3C3CC3CC3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3;s8;s4s9;s3;s8;s11;s5s10;s4s12;s6s13;s7s9;s14;s17s18;s12;s15;s20;s21s22;s5;s5;s6;s6;s11;s11;s13;s13;s3;s16;s16;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000146628 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C20H25N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 342.24629999999974 0 1 AuxInfo=1/0/N:26,27,24,25,22,23,13,20,21,19,18,11,16,12,15,17,14,9,8,10,3,4,6,5,7,1,2/E:(1,2)(3,4)(26,27)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,26.1,27.1/rA:52O1O1NN2NNNC3C3C3CC3CC3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3;s8;s4s9;s3;s8;s11;s5s10;s4s12;s6s13;s7s9;s14;s17s18;s12;s15;s20;s21s22;s5;s5;s6;s6;s11;s11;s13;s13;s3;s16;s16;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10920.inp" -scrdir="/scratch/" chk=000146628-Freq.chk nprocshared=8 mem=21GB #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 000146628 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 16 16 14 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000210 0.000056 0.086383 0.022865 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.209444e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2494.7950447655 320 748 320 98 98 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 52 52 52 1.00e+00 60 F C20H25N5O2 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 0 342.24629999999974 AuxInfo=1/0/N:26,27,24,25,22,23,13,20,21,19,18,11,16,12,15,17,14,9,8,10,3,4,6,5,7,1,2/E:(1,2)(3,4)(26,27)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,26.1,27.1/rA:52O1O1NN2NNNC3C3C3CC3CC3C3CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s2;s3;s8;s4s9;s3;s8;s11;s5s10;s4s12;s6s13;s7s9;s14;s17s18;s12;s15;s20;s21s22;s5;s5;s6;s6;s11;s11;s13;s13;s3;s16;s16;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2438552 0.1311824 0.0975454 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= 22578 NPrTT= 115123 LenC2= 18903 LenP2D= 57467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 2.61D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 303 304 305 307 307 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1199.12343400552 -1199.23697112582 -0.113537120300 -1199.03771859562 0.199252530196 -1198.80680580915 0.230912786475 -1198.80686201051 -0.000056201365 -1188.30758481336 10.499277197157 -1191.70637323205 -3.398788418697 -1197.14611882692 -5.439745594869 -1198.88708357363 -1.740964746705 -1199.48779242312 -0.600708849495 -1199.59986035924 -0.112067936121 -1199.64030115532 -0.040440796076 -1199.65978495576 -0.019483800444 -1199.66220471796 -0.002419762191 -1199.66262059326 -0.000415875308 -1199.66265193842 -0.000031345154 -1199.66265322020 -0.000001281785 -1199.66265367126 -0.000000451062 -1199.66265372532 -0.000000054059 -1199.66265374257 -0.000000017242 -1199.66265374359 -0.000000001025 -1199.66265374357 0.000000000017 -1199.66265374361 -0.000000000041 -1199.66265374 23 1.193826763541e+03 -7.784094668550e+03 2.895810206500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1335819266. IVT= 330866 IEndB= 330866 NGot= 2818572288 MDV= 1499290943 LenX= 1499290943 LenY= 1499188102 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= 51360 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 2818571444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1335503712. 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= 51360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 2.92D+03 4.63D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 1.46D+03 8.38D+00. 156 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 6.26D+00 1.72D-01. 156 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 3.05D-03 4.05D-03. 100 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 5.37D-07 4.67D-05. 15 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 4.95D-11 7.61D-07. 3 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 8.86D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 742 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.524 -0.446 366.458 -48.046 8.839 172.547 1047.718 -74.996 813.191 -243.338 61.391 360.286 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6296.500S 2017-07-20T18:58:13.000+02:00 -18.76474 -18.76100 -14.17322 -14.04703 -14.03471 -13.98471 -13.98116 -9.97362 -9.96824 -9.95454 -9.94751 -9.94194 -9.93989 -9.93251 -9.92930 -9.92369 -9.91809 -9.91764 -9.91732 -9.91577 -9.91285 -9.91217 -9.90939 -9.90673 -9.90348 -9.89288 -9.88994 -1.06678 -0.91011 -0.88864 -0.87855 -0.85499 -0.82606 -0.78815 -0.77085 -0.73044 -0.71897 -0.69308 -0.68657 -0.67305 -0.66098 -0.65025 -0.62796 -0.62280 -0.59495 -0.58270 -0.57283 -0.56024 -0.54227 -0.52194 -0.50716 -0.50263 -0.49180 -0.48384 -0.45739 -0.45272 -0.44607 -0.43741 -0.43130 -0.42727 -0.42213 -0.41816 -0.41165 -0.41013 -0.40541 -0.39869 -0.38994 -0.38462 -0.38148 -0.37650 -0.37113 -0.37021 -0.36677 -0.36403 -0.35712 -0.34517 -0.33686 -0.33537 -0.33282 -0.32859 -0.31978 -0.31162 -0.31035 -0.30905 -0.30048 -0.29750 -0.28969 -0.28613 -0.25924 -0.23613 -0.23075 -0.22596 -0.22454 -0.20441 -0.20149 -0.19335 -0.16443 -0.15318 -0.11059 -0.08181 -0.05281 -0.03022 -0.00028 0.00594 0.04672 0.06627 0.07062 0.07521 0.08092 0.09390 0.09572 0.10021 0.10112 0.11162 0.11636 0.12008 0.12261 0.12501 0.13028 0.13155 0.13701 0.13887 0.14209 0.14317 0.14724 0.15303 0.15853 0.16242 0.16966 0.17408 0.17694 0.18007 0.18459 0.18711 0.19103 0.19298 0.19474 0.19966 0.20201 0.20344 0.20702 0.20963 0.21272 0.21958 0.22304 0.22743 0.23451 0.23945 0.24765 0.25202 0.25833 0.26237 0.26631 0.26895 0.27476 0.28027 0.28272 0.28585 0.29004 0.29415 0.30481 0.31021 0.31407 0.31785 0.32230 0.32488 0.32787 0.33185 0.34045 0.34311 0.34955 0.35157 0.35683 0.35793 0.36066 0.36519 0.36952 0.37243 0.37570 0.37771 0.38484 0.38504 0.38760 0.39631 0.40102 0.40125 0.40457 0.41358 0.41658 0.42369 0.43153 0.43937 0.44400 0.44867 0.45626 0.45956 0.46722 0.47894 0.48551 0.49072 0.50361 0.50650 0.51366 0.53232 0.53485 0.54575 0.54687 0.56533 0.58585 0.59730 0.60043 0.60657 0.61827 0.62288 0.63630 0.63857 0.64535 0.65649 0.66756 0.67358 0.67596 0.68048 0.70578 0.71013 0.72265 0.73555 0.74186 0.77003 0.77575 0.80072 0.81174 0.81792 0.82781 0.83864 0.85752 0.87016 0.87874 0.88795 0.89400 0.90042 0.91313 0.91817 0.93117 0.93561 0.94554 0.95520 0.95832 0.97430 0.98065 0.98712 0.99890 1.00688 1.01314 1.02329 1.02789 1.03899 1.05806 1.06567 1.06920 1.07890 1.10075 1.10967 1.11411 1.12188 1.13167 1.13717 1.14344 1.14661 1.15739 1.16481 1.17937 1.20564 1.20741 1.21348 1.22651 1.24496 1.26424 1.27487 1.29572 1.30684 1.33346 1.34491 1.36301 1.38391 1.43406 1.46491 1.47904 1.49279 1.52835 1.54653 1.58086 1.66975 1.77805 22.26515 22.45012 22.50749 22.53116 22.53542 22.55668 22.56448 22.57305 22.59847 22.60496 22.61469 22.63419 22.65046 22.67474 22.68240 22.68640 22.72012 22.74477 22.78065 22.78146 31.38557 31.52685 31.52958 31.54135 31.59930 41.50768 41.58530 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 O O N N N N N 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 -0.239783 -0.263310 -0.359168 -0.113986 -0.131207 -0.097415 -0.015369 0.298364 0.188356 -0.168372 -0.370544 0.221903 -0.430143 0.336168 -0.051735 -0.355470 0.283456 -0.369972 -0.458810 -0.354226 -0.333793 -0.285334 -0.228482 -0.655082 -0.656245 -0.606778 -0.643922 0.221201 0.279985 0.177406 0.277573 0.281490 0.198098 0.194880 0.249460 0.278868 0.200859 0.255517 0.228852 0.230824 0.235516 0.233598 0.249567 0.219044 0.324235 0.215672 0.218256 0.186016 0.222777 0.284759 0.215699 0.180747 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 O O N N N N N C C C C C C C C C C C C C C C C C C C C -0.239783 -0.263310 -0.077678 -0.113986 -0.131207 -0.097415 -0.015369 0.298364 0.188356 -0.168372 0.130642 0.221903 0.024836 0.336168 -0.051735 0.037508 0.283456 -0.120513 -0.179942 -0.153367 -0.078276 -0.056482 0.002341 0.063600 0.102707 0.020270 0.037284 0.00000 1.01522852e+00 -5.23153436e-02 -1.77809677e+00 4.08524191e+02 -4.46182705e-01 3.66458262e+02 -4.80460840e+01 8.83852378e+00 1.72546816e+02 -6.4401 -2.7396 -0.0007 0.0003 0.0006 4.0471 22.1175 25.9315 44.5425 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0195 25.9194 44.5237 52.7497 56.1697 67.3335 78.4461 88.0049 94.4997 114.6284 122.6193 141.5096 166.8547 185.5114 196.3617 199.7938 222.4803 226.9472 230.4502 250.3405 266.0443 274.2983 286.3051 292.7451 309.3852 320.8330 331.7688 336.8914 359.4915 374.3169 398.1236 421.0721 439.1647 461.7160 489.4109 509.4220 517.1969 524.5100 536.8472 571.4802 584.4064 596.7027 604.9362 629.7303 631.9683 658.9945 671.4207 687.2266 733.1862 743.4699 747.7873 757.4253 778.6485 796.1637 812.9910 825.3402 855.3747 858.0926 879.4536 912.4234 939.8397 946.2931 954.2652 961.1471 985.9286 1000.7371 1029.4886 1037.9286 1048.7859 1053.8893 1065.2391 1083.4485 1086.8477 1090.8381 1097.2186 1121.7572 1134.1840 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