Gaussian 09 GINC-KIMIK2034 CBGUSER 000149310 EM64L-G09RevD.01 30-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 322.25159999999977 0 1 AuxInfo=1/0/N:12,26,25,24,21,23,22,20,19,17,14,15,6,9,10,18,16,13,11,8,7,5,4,3,1,2/E:(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49OONCC3CC3C3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s1s4;s2s4;s7;s4;s8;s11s13;s7;s15;s11;s16s17;s8;s13;s19;s16;s18;s20s21;s22;s23s25;s6;s6;s3;s9;s9;s10;s10;s12;s12;s12;s14;s15;s17;s19;s20;s21;s22;s23;s24;s1;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28578.inp" -scrdir="/scratch/" chk=000149310.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 000149310 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 16 16 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 9 46 10 47 4 6 29 9 10 12 6 7 8 27 28 11 15 13 19 30 31 32 33 14 17 34 35 36 14 20 37 16 38 18 22 18 39 23 21 40 24 41 24 42 25 43 26 44 45 26 48 49 1.4228 0.9723 1.4224 0.9724 1.4558 1.4587 1.0202 1.542 1.5408 1.5363 1.5055 1.4053 1.4048 1.09 1.0901 1.4092 1.4052 1.4115 1.4049 1.0964 1.0918 1.0964 1.0919 1.4053 1.4052 1.0968 1.0955 1.0967 1.4047 1.4048 1.0902 1.4048 1.0858 1.4117 1.4049 1.4048 1.0901 1.4049 1.395 1.0844 1.3951 1.0881 1.3913 1.0862 1.395 1.0881 1.395 1.0881 1.086 1.3912 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 4 4 6 3 3 3 9 9 10 6 6 7 3 3 3 5 5 27 5 5 11 5 5 13 1 1 1 4 4 30 2 2 2 4 4 32 7 7 14 4 4 4 34 34 35 8 8 14 11 11 13 7 7 16 15 15 18 11 11 18 16 16 17 8 8 21 13 13 24 19 19 24 16 16 25 18 18 26 20 20 21 22 22 26 23 23 25 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 25 25 25 26 26 26 46 47 6 29 29 9 10 12 10 12 12 7 8 8 5 27 28 27 28 28 11 15 15 13 19 19 4 30 31 30 31 31 4 32 33 32 33 33 14 17 17 34 35 36 35 36 36 14 20 20 13 37 37 16 38 38 18 22 22 18 39 39 17 23 23 21 40 40 24 41 41 24 42 42 25 43 43 26 44 44 21 45 45 26 48 48 25 49 49 107.1876 107.1833 110.8682 109.7831 109.5189 108.419 108.4198 107.8388 112.5387 110.5111 108.9814 119.3572 119.2039 121.4388 111.8784 113.9279 114.2216 107.7397 107.7719 100.4976 119.296 121.3965 119.3075 119.2637 121.4574 119.2789 111.6967 107.7416 104.2193 111.1512 113.1136 108.5549 110.9233 107.9685 104.4988 111.3084 113.2467 108.5527 119.3077 119.2999 121.3923 111.2426 111.9321 111.3687 107.1648 107.4828 107.4108 119.2553 119.2854 121.4593 121.4385 119.2992 119.2623 121.4385 122.4966 116.0409 119.256 121.4631 119.2809 121.4421 119.3045 119.2534 119.256 119.2768 121.4672 120.7331 123.7983 115.4445 120.7283 120.5283 118.7434 119.9888 120.0337 119.9762 120.7277 120.5763 118.696 120.7322 120.5175 118.7503 119.9855 119.9699 120.0445 119.9928 119.9653 120.0419 119.9896 119.9711 120.0393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 46 46 47 47 47 6 6 6 29 29 29 4 4 4 29 29 29 3 3 3 10 10 10 12 12 12 3 3 3 9 9 9 12 12 12 3 3 3 9 9 9 10 10 10 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 15 15 5 5 11 11 5 5 19 19 5 5 13 13 7 7 17 17 7 7 14 14 8 8 20 20 8 8 14 14 7 7 38 38 15 15 22 22 15 15 18 18 11 11 39 39 16 16 17 17 8 8 40 40 13 13 41 41 19 19 42 42 16 16 43 43 18 18 44 44 22 22 48 48 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 9 9 9 10 10 10 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 15 15 15 15 13 13 13 13 19 19 19 19 14 14 14 14 17 17 17 17 14 14 14 14 20 20 20 20 16 16 16 16 18 18 18 18 22 22 22 22 18 18 18 18 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 30 31 4 32 33 9 10 12 9 10 12 5 27 28 5 27 28 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 34 35 36 34 35 36 34 35 36 3 27 28 3 27 28 11 15 11 15 13 19 13 19 14 17 14 17 16 38 16 38 14 20 14 20 21 40 21 40 13 37 13 37 18 39 18 39 11 37 11 37 24 41 24 41 18 22 18 22 17 23 17 23 25 43 25 43 16 23 16 23 26 44 26 44 24 42 24 42 21 45 21 45 20 45 20 45 26 48 26 48 25 49 25 49 23 49 23 49 -178.7118 -56.3657 58.8315 178.7297 56.5224 -58.9045 60.6251 -61.8362 -179.6965 -60.5144 177.0242 59.164 179.571 57.0645 -57.6555 -59.1338 178.3598 63.6397 177.2255 56.8552 -65.5641 -62.8547 176.7749 54.3556 59.2353 -61.1351 176.4456 -177.0264 -56.7855 65.8474 63.0544 -176.7048 -54.0719 -59.8969 60.3439 -177.0232 -60.3389 179.8025 59.5427 58.0061 -61.8525 177.8878 -177.8368 62.3046 -57.9551 90.0342 -143.9968 -36.3341 -89.9975 35.9714 143.6342 179.9755 -0.0218 0.008 -179.9893 -179.9769 0.0181 -0.0093 179.9857 -0.0071 -179.9994 179.9902 -0.0021 179.9941 -1.8584 -0.0032 178.1443 0.0098 179.9963 -179.9853 0.0012 -179.9899 1.8787 0.0051 -178.1263 0.008 -179.9958 -179.9999 -0.0037 0.0072 -179.9976 -179.9849 0.0103 -0.0093 179.9945 -179.9955 0.0082 -0.0088 179.973 179.9775 -0.0408 0.0035 -179.9851 -178.2576 1.7538 0.0016 -179.9916 179.9904 -0.0028 179.9979 -0.0086 0.0094 -179.9972 -0.0069 179.9861 179.9978 -0.0092 -0.0042 179.9983 -179.9972 0.0053 -0.0039 -179.5918 178.2765 -1.3114 0.0101 179.9013 -179.972 -0.0808 -0.0037 -179.8948 179.5845 -0.3066 -0.009 -179.9982 179.9974 0.0082 0.0046 179.994 -179.9978 -0.0084 0.002 -179.9874 179.9912 0.0018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 294 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 17418 LenP2D= 53944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.68D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00222 0.00377 0.00416 0.00517 0.00765 0.00953 0.01506 0.01654 0.01778 0.01988 0.01991 0.02001 0.02003 0.02004 0.02006 0.02007 0.02010 0.02016 0.02021 0.02026 0.02033 0.02072 0.02085 0.02087 0.02089 0.02091 0.02093 0.02115 0.02166 0.02168 0.02172 0.02173 0.02181 0.02185 0.02306 0.04847 0.05265 0.05540 0.05551 0.05594 0.05664 0.05877 0.05952 0.06419 0.06515 0.06999 0.09918 0.10959 0.11691 0.13009 0.13228 0.13912 0.14474 0.14654 0.15475 0.15822 0.15918 0.15984 0.15993 0.15998 0.15999 0.16000 0.16000 0.16003 0.16003 0.16033 0.16088 0.16380 0.16750 0.17001 0.20769 0.21921 0.22001 0.22027 0.22491 0.22580 0.23161 0.23522 0.23872 0.23994 0.24502 0.24592 0.24916 0.24969 0.25015 0.26464 0.28561 0.29017 0.30070 0.31726 0.32019 0.33770 0.34030 0.34102 0.34151 0.34230 0.34310 0.34728 0.34758 0.34796 0.34832 0.35009 0.35034 0.35036 0.35207 0.35263 0.35271 0.35277 0.35347 0.35566 0.35997 0.36053 0.38267 0.38904 0.39815 0.40765 0.41261 0.41641 0.41789 0.41818 0.42161 0.43508 0.43925 0.44368 0.44617 0.44678 0.44714 0.44773 0.44835 0.45247 0.45610 0.45782 0.45801 0.45883 0.46750 0.47219 0.48989 0.49609 0.52928 0.54234 RFO step: Lambda=-4.14233966D-08. 1 2 0.00132194 0.00000082 0.00000036 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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2.13723 2.11915 2.07451 2.08869 2.11280 2.06566 2.10471 2.10740 2.09499 2.08074 2.11107 2.07085 2.10126 2.10921 2.07044 2.10353 2.09199 2.10375 2.08740 2.10262 2.09861 2.08196 2.10091 2.10021 2.08207 0.84970 2.93570 -1.30456 -3.12962 1.06871 -1.03603 0.71604 -1.39295 2.83944 -1.65130 2.52289 0.47209 3.10721 1.01206 -1.02417 -0.80714 -2.90229 1.34467 2.98851 0.93489 -1.13230 -1.22916 3.00041 0.93322 0.88826 -1.16535 3.05064 3.03317 -1.14599 0.94491 0.89668 3.00071 -1.19158 -1.22346 0.88056 2.97146 -1.19813 3.00502 0.90116 0.95453 -1.12551 3.05382 3.07746 0.99742 -1.10644 1.71891 -2.47702 -0.47276 -1.41793 0.66932 2.67358 3.09966 -0.05894 -0.04669 3.07790 -3.08919 0.05897 0.05715 -3.07787 0.00492 -3.13812 -3.12063 0.01952 -3.13649 -0.00127 -0.01160 3.12361 -0.02564 3.11615 3.10969 -0.03170 -3.12131 0.06427 0.02670 -3.07091 0.02694 -3.12577 -3.11318 0.01728 -0.01353 3.13534 3.12659 -0.00772 -0.01689 3.13587 3.12450 -0.00593 0.01446 -3.13204 -3.12693 0.00975 -0.00266 3.13964 -3.13801 0.00429 0.00928 -3.13745 -3.13299 0.00346 3.13806 -0.00110 -0.00284 3.14119 -0.00104 -3.13730 3.13322 -0.00304 -0.00206 3.14090 3.13419 -0.00604 -0.00381 -3.13340 3.09345 -0.03614 0.00907 3.13977 -3.12750 0.00320 -0.01478 3.13761 3.11491 -0.01589 0.00073 -3.14015 3.13985 -0.00103 -0.00007 -3.14120 3.14013 -0.00100 0.00078 -3.14127 -3.14153 -0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000008 0.005768 0.001322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.048069e-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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 9 46 10 47 4 6 29 9 10 12 6 7 8 27 28 11 15 13 19 30 31 32 33 14 17 34 35 36 14 20 37 16 38 18 22 18 39 23 21 40 24 41 24 42 25 43 26 44 45 26 48 49 1.4607 0.9999 1.4823 0.9871 1.4904 1.4863 1.0265 1.5665 1.5529 1.544 1.5251 1.4402 1.4246 1.1061 1.1105 1.4713 1.4284 1.4648 1.4466 1.1061 1.1138 1.1072 1.1103 1.4204 1.4247 1.1061 1.101 1.1057 1.4079 1.4444 1.0974 1.4112 1.0952 1.4634 1.4447 1.4082 1.0975 1.4444 1.3894 1.0932 1.3875 1.0967 1.4408 1.0959 1.3891 1.0967 1.3888 1.0967 1.0954 1.4431 1.0955 1.0955 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 9 10 4 4 6 3 3 3 9 9 10 6 6 7 3 3 3 5 5 27 5 5 11 5 5 13 1 1 1 4 4 30 2 2 2 4 4 32 7 7 14 4 4 4 34 34 35 8 8 14 11 11 13 7 7 16 15 15 18 11 11 18 16 16 17 8 8 21 13 13 24 19 19 24 16 16 25 18 18 26 20 20 21 22 22 26 23 23 25 1 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 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 25 25 25 26 26 26 46 47 6 29 29 9 10 12 10 12 12 7 8 8 5 27 28 27 28 28 11 15 15 13 19 19 4 30 31 30 31 31 4 32 33 32 33 33 14 17 17 34 35 36 35 36 36 14 20 20 13 37 37 16 38 38 18 22 22 18 39 39 17 23 23 21 40 40 24 41 41 24 42 42 25 43 43 26 44 44 21 45 45 26 48 48 25 49 49 105.7421 110.6819 120.4993 112.3618 112.1431 112.7726 106.0295 107.7364 110.3202 110.0616 109.8012 120.0544 119.9142 120.0309 110.4927 108.6622 113.4162 109.4107 109.4306 105.2468 119.3394 123.1793 117.4745 120.0702 122.4138 117.515 113.5791 105.786 110.3813 109.0104 109.5118 108.389 108.5978 110.6472 109.4053 108.8905 109.9003 109.3856 119.339 119.7058 120.9551 110.6224 110.6222 109.9516 107.6339 108.8684 109.0844 119.5455 119.3783 121.0761 121.5926 119.0384 119.366 122.4883 119.8364 117.6744 119.5914 121.9026 118.5059 122.0322 118.5968 119.3697 118.6985 118.8457 122.4552 121.4196 118.8605 119.6722 121.0547 118.3505 120.5942 120.7452 120.0356 119.2157 120.955 118.6489 120.396 120.8485 118.626 120.5255 119.8608 120.5386 119.5977 120.471 120.2441 119.2849 120.3735 120.3354 119.2911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 46 46 46 47 47 47 6 6 6 29 29 29 4 4 4 29 29 29 3 3 3 10 10 10 12 12 12 3 3 3 9 9 9 12 12 12 3 3 3 9 9 9 10 10 10 7 7 7 8 8 8 6 6 8 8 6 6 7 7 5 5 15 15 5 5 11 11 5 5 19 19 5 5 13 13 7 7 17 17 7 7 14 14 8 8 20 20 8 8 14 14 7 7 38 38 15 15 22 22 15 15 18 18 11 11 39 39 16 16 17 17 8 8 40 40 13 13 41 41 19 19 42 42 16 16 43 43 18 18 44 44 22 22 48 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 9 9 9 10 10 10 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 15 15 15 15 13 13 13 13 19 19 19 19 14 14 14 14 17 17 17 17 14 14 14 14 20 20 20 20 16 16 16 16 18 18 18 18 22 22 22 22 18 18 18 18 23 23 23 23 21 21 21 21 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 30 31 4 32 33 9 10 12 9 10 12 5 27 28 5 27 28 1 30 31 1 30 31 1 30 31 2 32 33 2 32 33 2 32 33 34 35 36 34 35 36 34 35 36 3 27 28 3 27 28 11 15 11 15 13 19 13 19 14 17 14 17 16 38 16 38 14 20 14 20 21 40 21 40 13 37 13 37 18 39 18 39 11 37 11 37 24 41 24 41 18 22 18 22 17 23 17 23 25 43 25 43 16 23 16 23 26 44 26 44 24 42 24 42 21 45 21 45 20 45 20 45 26 48 26 48 25 49 25 49 23 49 23 48.706 168.2264 -74.7242 -179.3988 61.1395 -59.4449 41.0056 -79.8228 162.6647 -94.6656 144.506 26.9935 177.946 57.8991 -58.7645 -46.2956 -166.3424 76.9939 171.1993 53.5329 -64.8968 -70.4539 171.8797 53.45 50.8653 -66.8011 174.7693 173.7597 -65.6853 54.1145 51.3581 171.913 -68.2871 -70.1159 50.4391 170.239 -68.6498 172.177 51.629 54.679 -64.4941 174.9579 176.3078 57.1347 -63.4133 98.5158 -141.888 -27.0556 -81.2133 38.383 153.2153 177.6018 -3.3741 -2.6695 176.3546 -176.9993 3.3743 3.2716 -176.3548 0.2777 -179.8062 -178.8016 1.1145 -179.6996 -0.0657 -0.6585 178.9754 -1.4709 178.5403 178.1735 -1.8153 -178.8344 3.6866 1.5302 -175.9488 1.5437 -179.0937 -178.3714 0.9913 -0.7765 179.6414 179.1382 -0.4439 -0.9646 179.6748 179.024 -0.3366 0.8273 -179.4531 -179.1613 0.5583 -0.1564 179.8831 -179.7978 0.2417 0.5306 -179.7639 -179.5076 0.1979 179.7987 -0.0628 -0.1622 179.9763 -0.056 -179.7503 179.5231 -0.1713 -0.1178 179.9604 179.576 -0.3457 -0.2195 -179.5316 177.2394 -2.0727 0.5203 179.8958 -179.193 0.1825 -0.8457 179.7729 178.4719 -0.9095 0.0415 -179.9181 179.9006 -0.059 -0.0042 -179.9776 179.916 -0.0573 0.0447 -179.9817 -179.9953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.25159999999977 AuxInfo=1/0/N:12,26,25,24,21,23,22,20,19,17,14,15,6,9,10,18,16,13,11,8,7,5,4,3,1,2/E:(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49OONCC3CC3C3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s1s4;s2s4;s7;s4;s8;s11s13;s7;s15;s11;s16s17;s8;s13;s19;s16;s18;s20s21;s22;s23s25;s6;s6;s3;s9;s9;s10;s10;s12;s12;s12;s14;s15;s17;s19;s20;s21;s22;s23;s24;s1;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.754567 0.000000 3.700560 3.692182 0.000000 2.454482 2.441862 1.455810 0.000000 5.605170 5.605197 2.455803 3.747777 0.000000 4.171610 4.178290 1.458738 2.400055 1.505451 0.000000 6.126359 6.652333 3.291048 4.569061 1.405259 2.513054 0.000000 6.642327 6.110766 3.288333 4.560520 1.404782 2.510682 2.451016 0.000000 1.422826 3.007910 2.432243 1.542018 4.224631 2.847222 4.715188 5.326931 0.000000 3.020698 1.422392 2.431271 1.540822 4.226646 2.859535 5.339045 4.699147 2.563865 0.000000 7.530104 7.960122 4.531183 5.888916 2.428741 3.805597 1.409245 2.827713 6.115663 6.604257 0.000000 2.943634 2.904173 2.418631 1.536270 4.873005 3.737161 5.592861 5.582236 2.529438 2.504820 6.817871 0.000000 7.957545 7.515544 4.531022 5.884255 2.429916 3.805868 2.827939 1.411547 6.600744 6.100670 2.450978 6.811016 0.000000 8.324650 8.317569 5.020064 6.428253 2.784745 4.290195 2.428891 2.429775 6.915311 6.908370 1.405264 7.334182 1.404739 0.000000 5.551920 6.657600 3.471353 4.485759 2.450860 2.877560 1.405185 3.739973 4.207320 5.503130 2.428821 5.464678 4.233071 3.709720 0.000000 6.552275 7.946939 4.780423 5.740333 3.740027 4.281636 2.450988 4.902002 5.299467 6.850060 2.827902 6.587471 5.101268 4.233112 1.404828 0.000000 8.288877 9.060196 5.587454 6.884623 3.709609 4.941611 2.428773 4.232898 6.904727 7.755332 1.405239 7.739870 3.739951 2.450861 2.784777 2.429940 0.000000 7.882617 9.071778 5.707007 6.839474 4.233049 5.149151 2.827845 5.101152 6.578671 7.877849 2.451036 7.656658 4.902013 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AuxInfo=1/0/N:12,26,25,24,21,23,22,20,19,17,14,15,6,9,10,18,16,13,11,8,7,5,4,3,1,2/E:(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49OONCC3CC3C3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s1s4;s2s4;s7;s4;s8;s11s13;s7;s15;s11;s16s17;s8;s13;s19;s16;s18;s20s21;s22;s23s25;s6;s6;s3;s9;s9;s10;s10;s12;s12;s12;s14;s15;s17;s19;s20;s21;s22;s23;s24;s1;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.690453 0.000000 3.841497 3.737161 0.000000 2.533385 2.465104 1.490411 0.000000 5.915439 5.862512 2.474300 3.881578 0.000000 4.451049 4.494571 1.486261 2.584336 1.525142 0.000000 6.578908 6.987483 3.414830 4.788628 1.440203 2.569119 0.000000 6.870785 6.287161 3.245427 4.620772 1.424590 2.553934 2.481382 0.000000 1.460703 2.856027 2.546079 1.566462 4.465990 3.010490 5.136842 5.475284 0.000000 3.137604 1.482288 2.431226 1.552860 4.472595 3.215556 5.663459 4.829025 2.560200 0.000000 8.034573 8.309198 4.696519 6.137140 2.513050 3.914866 1.471300 2.875091 6.593376 6.924307 0.000000 2.937563 3.031705 2.450964 1.543975 4.885882 3.843138 5.612985 5.570891 2.548912 2.533699 6.862782 0.000000 8.270680 7.729570 4.575587 6.006667 2.503215 3.901605 2.880266 1.464759 6.855676 6.261521 2.468796 6.830167 0.000000 8.744379 8.594815 5.136751 6.618229 2.872997 4.397536 2.496044 2.482230 7.297083 7.142464 1.420408 7.365868 1.407883 0.000000 6.159226 7.118722 3.696000 4.819435 2.523127 2.989251 1.428405 3.808794 4.805391 5.964134 2.478758 5.541462 4.306440 3.776871 0.000000 7.240317 8.434817 5.031927 6.099612 3.819404 4.399864 2.489463 4.969696 5.977291 7.325441 2.867550 6.667491 5.161150 4.287846 1.411236 0.000000 8.889334 9.464710 5.808416 7.188143 3.811323 5.073153 2.504380 4.299577 7.488993 8.130307 1.424684 7.803465 3.770491 2.475694 2.836560 2.470570 0.000000 8.583343 9.554999 5.978843 7.207661 4.341525 5.298816 2.901930 5.178123 7.266505 8.336220 2.478052 7.753422 4.946304 3.773506 2.484547 1.463447 1.408151 0.000000 6.764304 5.628096 3.369212 4.466658 2.516198 2.963242 3.823084 1.446560 5.503052 4.209494 4.319450 5.446910 2.489137 3.778990 5.035531 6.294250 5.743649 6.605242 0.000000 9.322268 8.429985 5.624954 6.974934 3.813408 5.064093 4.324451 2.511479 7.956817 6.978627 3.792505 7.758951 1.444378 2.483479 5.750726 6.573132 4.958660 6.237173 2.842005 0.000000 7.995989 6.559732 4.670271 5.684204 3.783473 4.351627 4.954375 2.473555 6.801759 5.216555 5.142832 6.554790 2.849999 4.257743 6.264426 7.441053 6.533310 7.564954 1.389406 2.447811 0.000000 7.289711 8.894630 5.792045 6.608271 5.019772 5.286809 3.816567 6.278028 6.209468 7.958283 4.311751 7.057013 6.581269 5.732024 2.496691 1.444652 3.778511 2.499335 7.531014 8.003147 8.744821 0.000000 9.721835 10.877787 7.337398 8.507028 5.785565 6.701075 4.345659 6.595427 8.473119 9.702171 3.811204 8.960964 6.249168 4.975956 3.791447 2.503489 2.500405 1.444370 8.030244 7.458347 8.946477 2.849753 0.000000 9.212500 7.940398 5.671675 6.850723 4.304392 5.247397 5.165260 2.880085 7.941974 6.555217 4.934091 7.651532 2.465550 3.750586 6.574940 7.568148 6.204918 7.410836 2.460332 1.387483 1.440823 8.960542 8.697692 0.000000 8.576162 10.263585 7.142212 7.966957 6.259996 6.645745 4.955414 7.435383 7.555574 9.336155 5.145601 8.331184 7.553857 6.534229 3.761320 2.465964 4.266867 2.859153 8.751594 8.930391 9.905866 1.389086 2.457279 9.992108 0.000000 9.721645 11.189677 7.829129 8.832659 6.586797 7.263569 5.172029 7.573866 8.597982 10.137582 4.942177 9.212128 7.410289 6.213253 4.275042 2.863968 3.761368 2.464204 8.974138 8.688899 9.997236 2.458690 1.388837 9.874398 1.443099 0.000000 4.560896 4.154389 2.117690 2.838937 2.161224 1.106130 3.394403 2.714800 3.237500 2.923179 4.607642 4.277364 4.129404 4.861938 3.945658 5.340379 5.846578 6.178443 2.671199 5.088137 3.978818 6.230941 7.588557 5.036647 7.583973 8.186922 0.000000 4.183423 4.822346 2.180380 2.921354 2.164753 1.110512 2.677342 3.422925 2.751895 3.770265 4.118533 4.179066 4.630760 4.874315 2.592195 3.926681 5.060610 5.020122 3.992606 5.891926 5.369269 4.604410 6.342729 6.196431 5.979164 6.737475 1.761485 0.000000 4.291552 4.500107 1.026475 2.106909 2.619551 2.100640 3.198854 3.470563 3.065435 3.281851 4.394618 2.470728 4.597927 4.952426 3.352925 4.556991 5.371439 5.470160 3.861951 5.718166 5.111808 5.292360 6.770342 5.935915 6.585822 7.239534 2.983056 2.619764 0.000000 2.058227 3.913003 2.746308 2.192299 4.403969 3.126450 4.766846 5.597537 1.106137 3.508690 6.216699 2.834789 6.868616 7.098812 4.166433 5.191079 6.941432 6.549501 5.894716 8.090877 7.249478 5.263880 7.665739 8.258739 6.576251 7.679864 3.658980 2.622828 2.935106 0.000000 2.123057 3.093365 2.844924 2.204494 4.272749 2.770926 5.013075 5.252680 1.113787 2.746085 6.465212 3.511327 6.646392 7.124976 4.764960 5.980730 7.404434 7.237585 5.254200 7.727076 6.546057 6.283593 8.474151 7.692263 7.642828 8.648155 2.719005 2.378817 3.560645 1.800381 0.000000 4.068456 2.140180 2.703570 2.179555 4.653809 3.668631 5.899797 4.746303 3.511509 1.107167 7.022552 2.682406 6.090509 7.072688 6.374396 7.729634 8.278409 8.615929 3.955155 6.644953 4.773244 8.471948 9.997809 6.107094 9.827658 10.529316 3.428088 4.436379 3.403945 4.344119 3.796295 0.000000 3.642437 2.126876 2.622071 2.194977 4.106675 2.863758 5.387325 4.378397 2.870122 1.110313 6.618962 3.494403 5.827319 6.766062 5.801700 7.199588 7.876348 8.157415 3.687257 6.509283 4.695015 7.916502 9.553780 6.054976 9.303382 10.052257 2.223306 3.427945 3.621073 3.814771 2.608684 1.809608 0.000000 3.162453 3.987238 2.778019 2.193241 4.996582 4.070558 5.445989 5.863379 2.753311 3.503523 6.681133 1.106099 7.026091 7.356129 5.143332 6.109699 7.452053 7.239592 5.996368 8.077239 7.171395 6.344965 8.345308 8.148156 7.553571 8.482173 4.726362 4.212864 2.444205 2.591607 3.801374 3.731936 4.354087 0.000000 2.648395 2.680481 3.415734 2.189391 5.885321 4.724883 6.652877 6.544090 2.831519 2.757389 7.935305 1.100981 7.845657 8.432671 6.523650 7.634202 8.874166 8.777491 6.286793 8.724774 7.340190 7.917089 9.960955 8.516793 9.179933 10.138360 5.010356 4.984410 3.555047 3.273301 3.813222 2.958756 3.813529 1.781414 0.000000 3.993442 3.505638 2.627867 2.184352 4.901619 4.110407 5.693399 5.347133 3.512353 2.800876 6.793037 1.105669 6.510575 7.126717 5.838551 6.966986 7.789606 7.896587 5.125205 7.304125 6.087030 7.509256 9.126753 7.133599 8.755179 9.502198 4.532500 4.678820 2.524784 3.807198 4.359454 2.492663 3.758676 1.799158 1.797413 0.000000 9.833357 9.661875 6.207071 7.693134 3.970300 5.494596 3.489503 3.477913 8.387281 8.200722 2.176026 8.385840 2.168349 1.097404 4.652283 4.919444 2.698737 4.104013 4.655486 2.706192 4.892886 6.336328 5.079278 4.088644 6.957489 6.414670 5.934097 5.948292 5.974995 8.162123 8.217249 8.079217 7.821767 8.349705 9.460938 8.092863 0.000000 5.147048 6.344074 3.221801 4.089351 2.773251 2.632314 2.190096 4.186343 3.844304 5.325854 3.481390 4.846562 4.976791 4.677032 1.095220 2.151000 3.931388 3.465829 5.201011 6.401533 6.529378 2.695608 4.652626 7.054839 4.078962 4.891397 3.595685 1.963159 2.976744 3.132362 3.842251 5.871641 5.226609 4.425766 5.747321 5.318954 5.626263 0.000000 9.959518 10.433396 6.764658 8.180788 4.685273 6.041986 3.493167 4.926486 8.551467 9.063108 2.175111 8.764646 4.097139 2.692678 3.934046 3.469327 1.097522 2.168728 6.337283 5.052388 6.943394 4.664271 2.734143 6.392769 4.915888 4.115864 6.755793 6.099854 6.318851 8.025311 8.457741 9.139652 8.788862 8.429027 9.848559 8.671452 2.448795 5.028898 0.000000 5.854060 4.556964 2.793305 3.626507 2.749683 2.587607 4.178984 2.194150 4.684697 3.169022 4.971191 4.691892 3.480383 4.666142 5.181290 6.536327 6.376774 7.065911 1.093221 3.934223 2.151612 7.643212 8.509001 3.449523 8.940209 9.328441 2.090371 3.633639 3.502939 5.225702 4.442098 2.969174 2.620488 5.364862 5.432488 4.455462 5.617854 5.114170 7.087057 0.000000 10.345071 9.516067 6.612388 7.998617 4.688006 6.034922 4.951508 3.496652 8.960944 8.058901 4.119981 8.730010 2.189345 2.702617 6.345110 6.984093 5.055772 6.423853 3.938610 1.096655 3.450065 8.428497 7.507973 2.162545 9.225271 8.814051 6.117132 6.798053 6.617591 9.029596 8.738226 7.710579 7.601438 8.985910 9.719832 8.248464 2.460396 7.110973 4.908627 5.030704 0.000000 8.171844 6.411280 5.154138 5.942533 4.671124 4.982373 5.933005 3.466017 7.107083 5.201901 6.215770 6.778733 3.945649 5.353284 7.186520 8.417676 7.614948 8.615198 2.157708 3.431357 1.095892 9.679921 10.009572 2.195075 10.880742 11.031336 4.454848 6.014482 5.694938 7.690750 6.848996 4.656760 4.684965 7.524844 7.439793 6.272804 5.968696 7.347124 8.038457 2.479365 4.345649 0.000000 6.446427 8.268581 5.484694 6.080061 5.133464 5.075852 4.152151 6.494827 5.486827 7.471752 4.948959 6.512369 7.021009 6.349075 2.726476 2.192967 4.658241 3.489811 7.620432 8.463836 8.913257 1.096736 3.946489 9.296488 2.161956 3.457606 5.995257 4.267608 5.048841 4.482623 5.601677 8.079398 7.483728 5.770131 7.277718 7.098069 7.071814 2.462790 5.620027 7.575065 9.001644 9.775090 0.000000 10.711699 11.734846 8.120606 9.365474 6.399969 7.465341 4.985536 7.026256 9.428087 10.501202 4.155663 9.814853 6.458224 5.093843 4.671561 3.492521 2.734770 2.192404 8.471358 7.528298 9.257201 3.946420 1.096669 8.840097 3.457357 2.163048 8.312983 7.201494 7.549767 8.661645 9.410502 10.727898 10.323482 9.233287 10.843297 9.896690 4.957773 5.612171 2.509063 9.059461 7.417167 10.342520 5.043156 0.000000 10.165741 8.723235 6.683756 7.802414 5.399689 6.310186 6.236886 3.975337 8.936631 7.389597 5.910453 8.557637 3.462349 4.641557 7.653253 8.610723 7.116527 8.375330 3.443216 2.160948 2.198880 10.015958 9.616269 1.095443 11.014899 10.833620 6.038591 7.268953 6.954894 9.299178 8.681747 6.861723 6.890334 9.101026 9.381575 7.975404 4.794720 8.149230 7.194124 4.341183 2.502248 2.516823 10.377305 9.681516 0.000000 0.999908 1.845571 4.023530 2.593593 6.181353 4.694540 7.023107 6.967804 1.981412 2.677329 8.456922 3.023728 8.407728 9.028613 6.779965 7.950808 9.422154 9.239325 6.651312 9.341505 7.786376 8.119364 10.442190 9.083145 9.436278 10.530234 4.611891 4.612497 4.609368 2.863146 2.445548 3.579006 3.229422 3.553681 2.544390 3.946117 10.121599 5.824220 10.468872 5.657256 10.398212 7.830351 7.326163 11.398724 9.976432 0.000000 3.573407 0.987150 4.466459 3.338923 6.424365 5.117262 7.643493 6.680076 3.770099 2.050662 8.914427 3.909704 8.104311 9.078656 7.888838 9.237956 10.132364 10.309416 5.838272 8.667332 6.610297 9.760695 11.662585 8.033552 11.139133 12.030167 4.605884 5.520153 5.285667 4.851647 3.837578 2.436584 2.409465 4.915849 3.526060 4.223564 10.125321 7.161090 11.068613 4.747980 9.760735 6.304789 9.161745 12.489274 8.727829 2.653161 0.000000 8.844064 10.746211 7.838974 8.516888 7.175111 7.408975 5.931624 8.408000 7.961622 9.931392 6.217457 8.810554 8.601841 7.614923 4.652611 3.461058 5.362293 3.954463 9.683734 9.992248 10.878830 2.159299 3.439074 11.024941 1.095481 2.197544 8.338017 6.659477 7.285952 6.928377 8.085918 10.480506 9.945255 7.966241 9.578265 9.315441 8.052600 4.785032 5.992673 9.799034 10.310207 11.828304 2.495783 4.350080 12.059551 9.757068 11.648587 0.000000 10.711863 12.251691 8.909025 9.893504 7.668025 8.358764 6.245573 8.620699 9.629746 11.217389 5.922872 10.225304 8.381367 7.131355 5.370434 3.959279 4.656363 3.460322 10.032391 9.614021 11.023502 3.440216 2.160066 10.838515 2.197635 1.095508 9.278712 7.820125 8.296621 8.684502 9.691454 11.607405 11.143091 9.455645 11.135868 10.513943 7.224561 5.966342 4.829058 10.410610 9.662925 12.068917 4.349468 2.499157 11.769865 11.544049 13.102159 2.514930 0.000000 0.2299007 0.1388738 0.0895711 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= 292 293 293 293 294 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 104811 LenC2= 17174 LenP2D= 52951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.86D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 291 291 291 292 292 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1093.50066323631 -1093.65563839329 -0.154975156977 -1093.89667725154 -0.241038858246 -1093.90101484897 -0.004337597437 -1093.90815778741 -0.007142938442 -1093.92807924492 -0.019921457500 -1093.92859829596 -0.000519051043 -1093.92865813976 -0.000059843806 -1093.92866425476 -0.000006114998 -1093.92874254156 -0.000078286796 -1093.92877504412 -0.000032502564 -1093.92876862879 0.000006415334 -1093.92877570627 -0.000007077486 -1093.92877597016 -0.000000263889 -1093.92877597761 -0.000000007443 -1093.92877597853 -0.000000000929 -1093.92877597865 -0.000000000112 -1093.92877597873 -0.000000000087 -1093.92877598 18 1.090423817523e+03 -7.001004389231e+03 2.589900450194e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 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. 6.11829543e-01 2.98646035e-01 -5.79161901e-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 8 8 7 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 1 1 1 1 1 1 1 -0.026704369 -0.020043252 0.008785204 -0.014347917 -0.030707580 0.008966538 -0.003254188 0.013634424 -0.005114330 -0.016340687 -0.015984063 0.007554387 -0.017560458 -0.008161874 -0.002851993 0.018849854 0.019730031 -0.015000920 -0.018811911 -0.023111276 -0.005159278 -0.003176519 -0.027796779 -0.003613814 -0.002864606 -0.003293389 -0.007860863 0.001001555 0.004995596 -0.005118314 0.021479376 0.024570779 0.005385296 -0.005000696 -0.006251004 0.001161282 0.028890222 0.008905241 0.004350686 0.000943377 0.009918940 0.001280038 0.008818060 -0.012195278 0.002529549 -0.028973876 -0.006774864 -0.004152272 0.009736392 0.001612083 0.001212505 0.005110197 0.031668200 0.004012799 -0.032846395 0.018960451 0.000113756 -0.015453958 0.026836668 0.001406200 -0.014811577 -0.026490297 -0.005046199 0.016006304 -0.025950291 -0.001065162 0.029001762 -0.011463933 0.001780697 0.025806065 0.023179263 0.005465078 -0.026188561 -0.022985945 -0.005700409 0.018637086 0.029492230 0.005629278 -0.011136605 0.003218997 0.005316109 0.008933635 -0.010628494 -0.004951661 0.006380749 0.000905875 0.009450809 0.012316930 0.006830217 0.011350599 0.007829880 0.015847785 -0.006454848 0.007212308 0.011477358 0.010130860 0.013714076 0.009387743 -0.007316615 0.006873599 -0.001681104 0.002766587 -0.001940101 -0.003170201 -0.004277218 -0.000484722 0.006336890 0.000359577 0.002842257 0.003375503 0.000729507 -0.006297657 -0.001978587 -0.001896977 0.002914642 0.003404084 0.000763594 0.001349295 -0.008612679 -0.000036533 0.005445389 0.002568914 0.000900671 -0.006347917 0.000529038 -0.000594363 -0.005500786 -0.002732627 -0.000995115 0.001757901 0.005707005 0.000870710 -0.001485058 0.006454774 0.000612122 0.004157924 -0.014949878 -0.008439867 -0.014532531 0.002255428 -0.007306933 0.001659398 -0.006180169 -0.000566822 0.006392862 -0.000659949 0.000636067 0.032846395 0.012464359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1093.98937602155 -1093.98938763491 -0.000011613360 -1093.98938731298 0.000000321927 -1093.98938775342 -0.000000440436 -1093.98938777014 -0.000000016724 -1093.98938779061 -0.000000020468 -1093.98938779264 -0.000000002030 -1093.98938779265 -0.000000000010 -1093.98938779274 -0.000000000085 -1093.98938779 9 1.088401748792e+03 -6.898935407075e+03 2.539928167994e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303228 IEndB= 303228 NGot= 939524096 MDV= 939331451 LenX= 939331451 LenY= 939237374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.783060 -18.727673 -13.986345 -9.953264 -9.943820 -9.929872 -9.929689 -9.923918 -9.921457 -9.921112 -9.920466 -9.920105 -9.919789 -9.919590 -9.910745 -9.910514 -9.909988 -9.909824 -9.909742 -9.909709 -9.909422 -9.909080 -9.909040 -9.908698 -9.906388 -9.880795 -0.946136 -0.899131 -0.832106 -0.806890 -0.788343 -0.758544 -0.731615 -0.718183 -0.704617 -0.692484 -0.671993 -0.668801 -0.636506 -0.625040 -0.607075 -0.605256 -0.592735 -0.563527 -0.547812 -0.539787 -0.522702 -0.508223 -0.504942 -0.485748 -0.476762 -0.454039 -0.446597 -0.445572 -0.434498 -0.420947 -0.413038 -0.408705 -0.405649 -0.403922 -0.399852 -0.393308 -0.386595 -0.380290 -0.373155 -0.365916 -0.363919 -0.362324 -0.355644 -0.345660 -0.343964 -0.339524 -0.330540 -0.327994 -0.323546 -0.320993 -0.309675 -0.305332 -0.299293 -0.298515 -0.294321 -0.283500 -0.273506 -0.260207 -0.255347 -0.249985 -0.235669 -0.222394 -0.214127 -0.202624 -0.169409 -0.165783 -0.107851 -0.055289 -0.047927 -0.017810 -0.005587 -0.000066 0.016276 0.056741 0.064643 0.074141 0.084682 0.090340 0.097420 0.098373 0.108873 0.110309 0.113578 0.116847 0.118190 0.124484 0.127890 0.129479 0.132032 0.132515 0.136120 0.139244 0.144457 0.153548 0.160528 0.163354 0.169336 0.176298 0.183732 0.188689 0.194312 0.196273 0.203646 0.207885 0.211058 0.215299 0.224783 0.226985 0.230912 0.232407 0.235576 0.240658 0.245276 0.249637 0.253195 0.255814 0.260549 0.268624 0.272436 0.278739 0.287885 0.294085 0.297511 0.301447 0.309133 0.315543 0.317305 0.319489 0.326824 0.328316 0.331224 0.332068 0.340290 0.344868 0.349372 0.355912 0.357644 0.359639 0.366037 0.370680 0.372165 0.375498 0.381283 0.383177 0.388225 0.391177 0.393279 0.396940 0.398745 0.404002 0.408233 0.413615 0.415750 0.418850 0.422839 0.427496 0.434843 0.435658 0.441546 0.442364 0.452306 0.459336 0.463167 0.478732 0.493848 0.498263 0.499479 0.505634 0.512790 0.518291 0.528503 0.532629 0.542913 0.548508 0.557517 0.572816 0.577821 0.585114 0.592077 0.604969 0.623447 0.626709 0.636448 0.646440 0.655020 0.669878 0.673678 0.687544 0.689702 0.697334 0.716684 0.732765 0.743362 0.768806 0.781397 0.784115 0.798739 0.814578 0.825277 0.838358 0.847561 0.859688 0.862239 0.891062 0.910766 0.918511 0.925033 0.935427 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4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13233 0.85950 0.94340 0.90704 1.01421 1.08584 1.34446 0.22639 0.39720 0.54180 1.13229 0.85961 0.93432 0.91678 1.01680 1.11271 1.32199 0.26921 0.43064 0.51385 1.15931 0.83101 0.82113 0.79311 1.01134 1.09620 0.94340 0.21743 0.34792 0.15371 1.17444 0.81399 0.73593 0.46959 0.81766 0.82782 0.88819 0.01456 0.00941 -0.00420 1.17435 0.81372 0.74602 0.44216 0.90159 0.90111 0.78036 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1.17435 0.81378 0.75273 0.45772 0.91520 0.91872 0.77503 -0.15817 -0.24163 0.18536 1.17437 0.81393 0.75312 0.55886 0.91561 0.94016 0.75902 0.11077 0.08339 0.25185 1.17438 0.81397 0.75219 0.56370 0.93565 0.91306 0.76406 0.16120 0.13730 0.24853 1.17441 0.81410 0.75303 0.54132 0.93379 0.91329 0.75770 0.15118 -0.01901 0.24431 1.17438 0.81399 0.75265 0.55261 0.93159 0.91563 0.76502 0.13179 0.15223 0.24832 1.17438 0.81399 0.75282 0.55083 0.90910 0.93770 0.76481 0.10948 0.16036 0.24799 1.17441 0.81413 0.75327 0.53928 0.92035 0.92622 0.75939 -0.00536 0.12559 0.24046 1.17441 0.81413 0.75383 0.53762 0.91789 0.92677 0.75838 0.00272 0.12074 0.23741 1.17441 0.81413 0.75376 0.53960 0.93327 0.91075 0.75924 0.14778 -0.02896 0.24000 0.51757 0.25828 0.51905 0.25802 0.50116 0.21597 0.51658 0.28192 0.51785 0.29404 0.51427 0.26410 0.51779 0.27995 0.50978 0.27410 0.50704 0.24000 0.50919 0.27562 0.51582 0.23461 0.51765 0.24010 0.51575 0.23370 0.51804 0.22851 0.51639 0.23917 0.51636 0.26009 0.51614 0.23976 0.51597 0.24215 0.51604 0.25501 0.46755 0.16264 0.48439 0.15018 0.51588 0.25466 0.51590 0.25516 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 O O N 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 H H H H H H H -0.452170 -0.508209 -0.374544 0.252609 0.186671 -0.603717 0.217739 0.188148 -0.344099 -0.339620 0.514530 -0.735130 0.475769 -0.824822 -0.655500 0.416755 -0.736853 0.406916 -0.361095 -0.464054 -0.264107 -0.438228 -0.421455 -0.247741 -0.243903 -0.243981 0.224143 0.222930 0.282877 0.201504 0.188110 0.221628 0.202260 0.216117 0.252964 0.215189 0.249564 0.242254 0.250550 0.253451 0.244437 0.223545 0.244104 0.241875 0.228953 0.369808 0.365430 0.229457 0.228943 0.00000 -3.15361472e-01 1.23547943e+00 2.81109578e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8016 3.1403 0.0715 3.2418 -120.7533 -162.0553 -159.3942 -10.6725 6.4703 0.4573 26.6476 -14.6544 -11.9933 -10.6725 6.4703 0.4573 -62.6547 211.2935 2.2259 103.8247 31.9616 -14.9271 -13.0731 2.9572 28.5548 9.6446 -7430.4644 -6045.6861 -478.4797 -217.4034 220.0514 -746.5047 -72.9348 -99.9957 -61.0020 -2485.4417 -1707.0829 -1128.2042 33.2098 -73.6489 -23.4918 0 -1093.9893878 5.655E-9 1.401E-5 19.8118728,-10.8951782,-8.9166946,-7.9347721,4.8105061,0.3400081 C01 [X(C23H23N1O2)] -0.3153615 1.2354794 0.028111 @ -0.000038454 -0.000048639 -0.000004573 -0.000014139 -0.000014600 0.000029925 -0.000012361 0.000008923 0.000009714 0.000066707 -0.000001321 0.000008997 -0.000021495 0.000013831 -0.000002998 -0.000016071 -0.000011039 0.000010694 0.000026949 0.000002904 0.000009596 -0.000002262 -0.000011758 -0.000012147 0.000068782 0.000041988 -0.000023506 -0.000046452 0.000038600 -0.000018459 -0.000000313 -0.000007694 -0.000003053 -0.000010213 -0.000001975 0.000001207 0.000011899 0.000009685 -0.000001528 -0.000004569 0.000000736 -0.000003745 -0.000007171 -0.000003683 -0.000000022 0.000007435 -0.000008159 -0.000000863 -0.000005890 0.000012361 -0.000001747 0.000001032 -0.000006128 -0.000002336 0.000003424 -0.000001194 0.000002283 0.000007100 -0.000005471 -0.000004441 0.000001587 0.000010159 0.000000591 -0.000008510 0.000010183 0.000000550 -0.000006509 0.000010112 -0.000002529 -0.000011036 -0.000007713 -0.000007922 0.000014440 0.000009988 0.000004444 -0.000003034 -0.000014020 -0.000003144 -0.000008704 0.000000168 0.000006927 0.000000711 -0.000004166 -0.000014802 -0.000000137 0.000001337 0.000004222 -0.000007260 -0.000005329 0.000008404 -0.000004987 -0.000019772 0.000024083 0.000011307 -0.000013004 0.000011629 0.000003931 -0.000005074 0.000001585 0.000009350 0.000009360 0.000007342 0.000004882 0.000010348 -0.000000262 -0.000001183 -0.000001705 0.000008567 -0.000002364 0.000002047 -0.000005020 0.000004877 0.000001462 0.000003847 0.000001834 -0.000001107 -0.000003828 -0.000007063 -0.000004183 -0.000008620 -0.000004472 0.000003411 -0.000006563 -0.000002367 -0.000003729 -0.000004174 0.000003339 -0.000002211 0.000002290 0.000001763 0.000000694 -0.000002955 0.000001077 0.000002180 -0.000004058 -0.000003137 -0.000006121 0.000003560 -0.000001828 0.000005555 -0.000017998 -0.000002237 -0.000001460 0.000000695 0.000001790 0.000005225 0.000000142 322.25159999999977 AuxInfo=1/0/N:12,26,25,24,21,23,22,20,19,17,14,15,6,9,10,18,16,13,11,8,7,5,4,3,1,2/E:(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49OONCC3CC3C3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s1s4;s2s4;s7;s4;s8;s11s13;s7;s15;s11;s16s17;s8;s13;s19;s16;s18;s20s21;s22;s23s25;s6;s6;s3;s9;s9;s10;s10;s12;s12;s12;s14;s15;s17;s19;s20;s21;s22;s23;s24;s1;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000149310 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C23H23NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.25159999999977 0 1 AuxInfo=1/0/N:12,26,25,24,21,23,22,20,19,17,14,15,6,9,10,18,16,13,11,8,7,5,4,3,1,2/E:(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49OONCC3CC3C3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s1s4;s2s4;s7;s4;s8;s11s13;s7;s15;s11;s16s17;s8;s13;s19;s16;s18;s20s21;s22;s23s25;s6;s6;s3;s9;s9;s10;s10;s12;s12;s12;s14;s15;s17;s19;s20;s21;s22;s23;s24;s1;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30314.inp" -scrdir="/scratch/" chk=000149310-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 000149310 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 16 16 14 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 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 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 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 (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| 0.000309 0.000070 0.096088 0.024717 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.805201e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2176.6161248551 306 716 306 92 92 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 49 49 49 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 0 322.25159999999977 AuxInfo=1/0/N:12,26,25,24,21,23,22,20,19,17,14,15,6,9,10,18,16,13,11,8,7,5,4,3,1,2/E:(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49OONCC3CC3C3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s1s4;s2s4;s7;s4;s8;s11s13;s7;s15;s11;s16s17;s8;s13;s19;s16;s18;s20s21;s22;s23s25;s6;s6;s3;s9;s9;s10;s10;s12;s12;s12;s14;s15;s17;s19;s20;s21;s22;s23;s24;s1;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.690453 0.000000 3.841495 3.737160 0.000000 2.533384 2.465103 1.490411 0.000000 5.915438 5.862511 2.474300 3.881577 0.000000 4.451049 4.494570 1.486261 2.584335 1.525142 0.000000 6.578908 6.987483 3.414830 4.788628 1.440203 2.569119 0.000000 6.870784 6.287161 3.245427 4.620772 1.424590 2.553933 2.481381 0.000000 1.460703 2.856027 2.546078 1.566463 4.465989 3.010490 5.136842 5.475284 0.000000 3.137604 1.482288 2.431226 1.552860 4.472595 3.215555 5.663459 4.829025 2.560200 0.000000 8.034573 8.309198 4.696519 6.137140 2.513051 3.914867 1.471300 2.875092 6.593376 6.924308 0.000000 2.937563 3.031705 2.450964 1.543976 4.885882 3.843138 5.612986 5.570891 2.548912 2.533699 6.862783 0.000000 8.270679 7.729569 4.575587 6.006667 2.503215 3.901605 2.880266 1.464759 6.855675 6.261521 2.468796 6.830167 0.000000 8.744379 8.594815 5.136751 6.618228 2.872998 4.397536 2.496044 2.482230 7.297083 7.142464 1.420408 7.365868 1.407883 0.000000 6.159226 7.118722 3.696000 4.819435 2.523127 2.989252 1.428406 3.808795 4.805391 5.964134 2.478758 5.541462 4.306440 3.776872 0.000000 7.240316 8.434817 5.031927 6.099612 3.819404 4.399864 2.489463 4.969696 5.977290 7.325441 2.867550 6.667491 5.161149 4.287845 1.411235 0.000000 8.889333 9.464710 5.808416 7.188143 3.811323 5.073153 2.504379 4.299577 7.488993 8.130307 1.424684 7.803465 3.770491 2.475694 2.836560 2.470569 0.000000 8.583343 9.554999 5.978843 7.207662 4.341525 5.298817 2.901930 5.178123 7.266505 8.336220 2.478052 7.753423 4.946304 3.773505 2.484547 1.463448 1.408150 0.000000 6.764303 5.628096 3.369212 4.466658 2.516198 2.963242 3.823084 1.446561 5.503052 4.209495 4.319450 5.446911 2.489136 3.778990 5.035532 6.294250 5.743649 6.605242 0.000000 9.322267 8.429984 5.624954 6.974934 3.813408 5.064093 4.324451 2.511479 7.956816 6.978626 3.792505 7.758951 1.444378 2.483479 5.750726 6.573132 4.958660 6.237173 2.842005 0.000000 7.995988 6.559732 4.670271 5.684203 3.783473 4.351626 4.954375 2.473555 6.801759 5.216555 5.142832 6.554790 2.849999 4.257743 6.264427 7.441053 6.533310 7.564954 1.389405 2.447811 0.000000 7.289710 8.894629 5.792045 6.608271 5.019771 5.286809 3.816567 6.278028 6.209468 7.958283 4.311750 7.057014 6.581268 5.732024 2.496690 1.444652 3.778511 2.499335 7.531014 8.003146 8.744821 0.000000 9.721834 10.877787 7.337398 8.507028 5.785566 6.701076 4.345660 6.595427 8.473119 9.702171 3.811205 8.960964 6.249169 4.975957 3.791447 2.503489 2.500405 1.444370 8.030245 7.458347 8.946477 2.849753 0.000000 9.212499 7.940397 5.671676 6.850723 4.304392 5.247397 5.165260 2.880085 7.941974 6.555216 4.934091 7.651531 2.465550 3.750586 6.574941 7.568148 6.204918 7.410835 2.460331 1.387483 1.440823 8.960542 8.697692 0.000000 8.576162 10.263585 7.142212 7.966958 6.259996 6.645746 4.955414 7.435383 7.555574 9.336155 5.145601 8.331185 7.553857 6.534229 3.761320 2.465965 4.266867 2.859154 8.751594 8.930391 9.905866 1.389087 2.457279 9.992108 0.000000 9.721645 11.189678 7.829130 8.832660 6.586798 7.263570 5.172029 7.573867 8.597983 10.137582 4.942177 9.212129 7.410290 6.213253 4.275042 2.863969 3.761369 2.464205 8.974139 8.688900 9.997237 2.458691 1.388837 9.874398 1.443099 0.000000 4.560896 4.154388 2.117690 2.838936 2.161224 1.106129 3.394403 2.714800 3.237500 2.923178 4.607643 4.277364 4.129404 4.861938 3.945659 5.340379 5.846578 6.178444 2.671199 5.088137 3.978818 6.230941 7.588557 5.036647 7.583973 8.186923 0.000000 4.183423 4.822346 2.180379 2.921354 2.164753 1.110512 2.677341 3.422924 2.751895 3.770265 4.118533 4.179067 4.630760 4.874315 2.592195 3.926680 5.060609 5.020122 3.992607 5.891925 5.369269 4.604410 6.342728 6.196431 5.979164 6.737475 1.761485 0.000000 4.291552 4.500107 1.026475 2.106910 2.619551 2.100640 3.198854 3.470562 3.065435 3.281852 4.394618 2.470728 4.597927 4.952425 3.352924 4.556990 5.371439 5.470160 3.861951 5.718165 5.111808 5.292359 6.770342 5.935915 6.585822 7.239534 2.983056 2.619764 0.000000 2.058227 3.913003 2.746307 2.192299 4.403969 3.126451 4.766846 5.597537 1.106137 3.508691 6.216699 2.834790 6.868616 7.098812 4.166432 5.191078 6.941432 6.549501 5.894717 8.090877 7.249478 5.263880 7.665739 8.258739 6.576251 7.679864 3.658980 2.622828 2.935106 0.000000 2.123057 3.093364 2.844924 2.204494 4.272748 2.770925 5.013075 5.252680 1.113787 2.746084 6.465212 3.511328 6.646392 7.124976 4.764961 5.980730 7.404434 7.237585 5.254200 7.727075 6.546057 6.283593 8.474151 7.692263 7.642829 8.648156 2.719004 2.378817 3.560645 1.800382 0.000000 4.068455 2.140180 2.703569 2.179554 4.653808 3.668631 5.899797 4.746302 3.511509 1.107167 7.022553 2.682405 6.090509 7.072688 6.374396 7.729634 8.278409 8.615929 3.955155 6.644953 4.773243 8.471947 9.997809 6.107094 9.827658 10.529317 3.428088 4.436379 3.403945 4.344119 3.796294 0.000000 3.642437 2.126875 2.622070 2.194977 4.106675 2.863758 5.387326 4.378398 2.870122 1.110312 6.618963 3.494403 5.827319 6.766063 5.801701 7.199588 7.876348 8.157416 3.687258 6.509283 4.695015 7.916502 9.553780 6.054976 9.303382 10.052258 2.223306 3.427946 3.621073 3.814772 2.608684 1.809608 0.000000 3.162453 3.987238 2.778019 2.193242 4.996581 4.070559 5.445989 5.863378 2.753312 3.503524 6.681133 1.106100 7.026090 7.356128 5.143332 6.109698 7.452053 7.239592 5.996368 8.077238 7.171394 6.344965 8.345307 8.148156 7.553571 8.482173 4.726361 4.212864 2.444204 2.591608 3.801374 3.731936 4.354087 0.000000 2.648394 2.680480 3.415734 2.189391 5.885321 4.724883 6.652877 6.544089 2.831519 2.757389 7.935305 1.100981 7.845657 8.432671 6.523650 7.634202 8.874166 8.777491 6.286794 8.724774 7.340190 7.917089 9.960955 8.516793 9.179934 10.138360 5.010355 4.984410 3.555047 3.273301 3.813222 2.958755 3.813528 1.781415 0.000000 3.993442 3.505637 2.627867 2.184352 4.901619 4.110407 5.693399 5.347132 3.512353 2.800876 6.793038 1.105668 6.510575 7.126718 5.838552 6.966986 7.789606 7.896587 5.125206 7.304125 6.087029 7.509257 9.126754 7.133599 8.755180 9.502199 4.532499 4.678820 2.524785 3.807198 4.359454 2.492662 3.758675 1.799158 1.797413 0.000000 9.833356 9.661875 6.207071 7.693134 3.970301 5.494596 3.489503 3.477913 8.387281 8.200721 2.176026 8.385840 2.168349 1.097404 4.652284 4.919443 2.698737 4.104013 4.655486 2.706192 4.892885 6.336328 5.079279 4.088643 6.957489 6.414671 5.934097 5.948292 5.974994 8.162122 8.217249 8.079216 7.821767 8.349704 9.460938 8.092863 0.000000 5.147048 6.344074 3.221801 4.089351 2.773251 2.632314 2.190096 4.186342 3.844304 5.325854 3.481390 4.846563 4.976790 4.677031 1.095219 2.151000 3.931388 3.465829 5.201011 6.401533 6.529378 2.695608 4.652626 7.054838 4.078962 4.891397 3.595686 1.963159 2.976744 3.132362 3.842252 5.871641 5.226609 4.425766 5.747321 5.318955 5.626263 0.000000 9.959517 10.433396 6.764658 8.180788 4.685274 6.041987 3.493167 4.926486 8.551467 9.063108 2.175111 8.764646 4.097139 2.692678 3.934047 3.469327 1.097522 2.168727 6.337283 5.052388 6.943395 4.664272 2.734144 6.392769 4.915888 4.115864 6.755793 6.099853 6.318851 8.025311 8.457741 9.139652 8.788862 8.429026 9.848559 8.671452 2.448795 5.028898 0.000000 5.854059 4.556964 2.793304 3.626506 2.749683 2.587606 4.178984 2.194150 4.684696 3.169021 4.971191 4.691892 3.480383 4.666142 5.181290 6.536327 6.376774 7.065911 1.093221 3.934223 2.151612 7.643212 8.509001 3.449523 8.940209 9.328442 2.090371 3.633639 3.502939 5.225702 4.442097 2.969173 2.620489 5.364862 5.432488 4.455462 5.617854 5.114170 7.087058 0.000000 10.345071 9.516067 6.612389 7.998617 4.688007 6.034922 4.951508 3.496652 8.960944 8.058901 4.119981 8.730010 2.189345 2.702617 6.345110 6.984093 5.055772 6.423853 3.938610 1.096655 3.450065 8.428496 7.507973 2.162545 9.225271 8.814051 6.117133 6.798053 6.617591 9.029596 8.738226 7.710579 7.601438 8.985909 9.719832 8.248464 2.460396 7.110973 4.908627 5.030704 0.000000 8.171844 6.411280 5.154139 5.942532 4.671124 4.982372 5.933005 3.466017 7.107083 5.201901 6.215769 6.778733 3.945649 5.353284 7.186521 8.417675 7.614947 8.615198 2.157708 3.431356 1.095891 9.679921 10.009572 2.195074 10.880742 11.031336 4.454848 6.014482 5.694939 7.690750 6.848996 4.656761 4.684966 7.524844 7.439794 6.272804 5.968696 7.347124 8.038457 2.479365 4.345648 0.000000 6.446427 8.268581 5.484695 6.080062 5.133465 5.075853 4.152152 6.494827 5.486828 7.471753 4.948959 6.512370 7.021009 6.349075 2.726476 2.192968 4.658241 3.489812 7.620433 8.463836 8.913257 1.096736 3.946489 9.296489 2.161956 3.457607 5.995257 4.267608 5.048841 4.482622 5.601678 8.079398 7.483729 5.770131 7.277718 7.098070 7.071814 2.462790 5.620027 7.575065 9.001644 9.775090 0.000000 10.711698 11.734845 8.120606 9.365474 6.399969 7.465341 4.985536 7.026255 9.428086 10.501202 4.155662 9.814854 6.458224 5.093842 4.671560 3.492520 2.734770 2.192404 8.471358 7.528298 9.257200 3.946420 1.096669 8.840096 3.457357 2.163048 8.312983 7.201493 7.549766 8.661645 9.410502 10.727898 10.323482 9.233287 10.843297 9.896690 4.957773 5.612170 2.509063 9.059461 7.417167 10.342519 5.043156 0.000000 10.165740 8.723234 6.683756 7.802413 5.399689 6.310185 6.236886 3.975337 8.936631 7.389596 5.910453 8.557636 3.462348 4.641557 7.653253 8.610722 7.116526 8.375329 3.443215 2.160947 2.198880 10.015957 9.616269 1.095443 11.014899 10.833620 6.038591 7.268953 6.954894 9.299178 8.681746 6.861723 6.890334 9.101025 9.381575 7.975404 4.794719 8.149229 7.194123 4.341183 2.502248 2.516822 10.377304 9.681516 0.000000 0.999908 1.845571 4.023529 2.593593 6.181352 4.694540 7.023107 6.967803 1.981412 2.677329 8.456922 3.023728 8.407728 9.028613 6.779965 7.950808 9.422153 9.239325 6.651312 9.341505 7.786376 8.119363 10.442190 9.083145 9.436278 10.530234 4.611891 4.612497 4.609368 2.863146 2.445548 3.579006 3.229422 3.553682 2.544389 3.946116 10.121598 5.824220 10.468871 5.657256 10.398212 7.830351 7.326163 11.398723 9.976431 0.000000 3.573407 0.987150 4.466459 3.338923 6.424364 5.117262 7.643493 6.680076 3.770099 2.050662 8.914427 3.909704 8.104310 9.078656 7.888839 9.237956 10.132364 10.309416 5.838272 8.667331 6.610296 9.760695 11.662585 8.033552 11.139133 12.030168 4.605884 5.520154 5.285667 4.851647 3.837578 2.436584 2.409464 4.915850 3.526059 4.223564 10.125320 7.161090 11.068613 4.747980 9.760735 6.304789 9.161745 12.489274 8.727829 2.653161 0.000000 8.844063 10.746210 7.838974 8.516888 7.175111 7.408976 5.931624 8.408000 7.961622 9.931392 6.217457 8.810555 8.601841 7.614923 4.652611 3.461058 5.362293 3.954464 9.683734 9.992248 10.878829 2.159299 3.439073 11.024941 1.095480 2.197545 8.338017 6.659477 7.285951 6.928376 8.085918 10.480505 9.945255 7.966240 9.578264 9.315441 8.052600 4.785032 5.992673 9.799034 10.310207 11.828303 2.495782 4.350079 12.059551 9.757067 11.648587 0.000000 10.711863 12.251691 8.909026 9.893504 7.668025 8.358764 6.245573 8.620698 9.629746 11.217389 5.922871 10.225305 8.381367 7.131355 5.370433 3.959279 4.656363 3.460322 10.032391 9.614021 11.023502 3.440216 2.160066 10.838514 2.197634 1.095507 9.278712 7.820124 8.296621 8.684501 9.691454 11.607404 11.143091 9.455645 11.135868 10.513943 7.224561 5.966342 4.829058 10.410610 9.662925 12.068917 4.349468 2.499156 11.769865 11.544048 13.102159 2.514930 0.000000 C23H23NO2 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 0 322.25159999999977 AuxInfo=1/0/N:12,26,25,24,21,23,22,20,19,17,14,15,6,9,10,18,16,13,11,8,7,5,4,3,1,2/E:(14,15)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3/rA:49OONCC3CC3C3CCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s5;s5;s1s4;s2s4;s7;s4;s8;s11s13;s7;s15;s11;s16s17;s8;s13;s19;s16;s18;s20s21;s22;s23s25;s6;s6;s3;s9;s9;s10;s10;s12;s12;s12;s14;s15;s17;s19;s20;s21;s22;s23;s24;s1;s2;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2299007 0.1388738 0.0895711 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= 20503 NPrTT= 104811 LenC2= 17174 LenP2D= 52951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.86D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 291 291 292 292 292 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1093.62044529098 -1093.75537110553 -0.134925814552 -1093.95678775585 -0.201416650317 -1093.94993147320 0.006856282648 -1093.97894948786 -0.029018014657 -1093.98883606122 -0.009886573362 -1093.98942299687 -0.000586935652 -1093.98949232922 -0.000069332347 -1093.98949967140 -0.000007342182 -1093.98937145044 0.000128220965 -1093.98940281731 -0.000031366875 -1093.98939718222 0.000005635095 -1093.98940353734 -0.000006355120 -1093.98940373391 -0.000000196573 -1093.98940374073 -0.000000006819 -1093.98940374160 -0.000000000870 -1093.98940374170 -0.000000000103 -1093.98940374167 0.000000000034 -1093.98940374 18 1.088401487086e+03 -6.898934486420e+03 2.539927470738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303736 IEndB= 303736 NGot= 939524096 MDV= 939330943 LenX= 939330943 LenY= 939236866 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523296 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= 720000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 1.50D+03 1.93D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 3.73D+02 2.26D+00. 147 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 1.81D+00 1.09D-01. 147 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 7.12D-04 2.33D-03. 98 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 1.27D-07 3.24D-05. 10 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 1.48D-11 1.96D-07. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 7.16D-15 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.31D-14 Solved reduced A of dimension 698 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 403.372 -92.375 392.144 15.225 8.672 132.213 841.222 -182.924 866.878 60.057 40.979 220.318 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8922.300S 2017-07-30T21:46:59.000+02:00 -18.78305 -18.72766 -13.98635 -9.95325 -9.94380 -9.92986 -9.92970 -9.92393 -9.92147 -9.92112 -9.92048 -9.92012 -9.91980 -9.91960 -9.91076 -9.91053 -9.91000 -9.90984 -9.90975 -9.90972 -9.90943 -9.90909 -9.90905 -9.90871 -9.90640 -9.88078 -0.94613 -0.89912 -0.83210 -0.80690 -0.78835 -0.75855 -0.73162 -0.71819 -0.70462 -0.69249 -0.67200 -0.66881 -0.63651 -0.62504 -0.60708 -0.60525 -0.59274 -0.56354 -0.54782 -0.53979 -0.52271 -0.50822 -0.50495 -0.48574 -0.47677 -0.45405 -0.44660 -0.44558 -0.43450 -0.42095 -0.41304 -0.40871 -0.40565 -0.40393 -0.39986 -0.39331 -0.38659 -0.38029 -0.37316 -0.36592 -0.36392 -0.36233 -0.35565 -0.34566 -0.34397 -0.33953 -0.33054 -0.32799 -0.32355 -0.32100 -0.30967 -0.30534 -0.29929 -0.29852 -0.29433 -0.28351 -0.27351 -0.26022 -0.25534 -0.24999 -0.23566 -0.22239 -0.21413 -0.20262 -0.16942 -0.16579 -0.10786 -0.05529 -0.04794 -0.01781 -0.00559 -0.00007 0.01628 0.05674 0.06464 0.07415 0.08468 0.09035 0.09741 0.09837 0.10886 0.11030 0.11357 0.11684 0.11819 0.12448 0.12789 0.12947 0.13202 0.13251 0.13611 0.13924 0.14444 0.15352 0.16052 0.16335 0.16933 0.17629 0.18372 0.18868 0.19431 0.19626 0.20363 0.20789 0.21104 0.21529 0.22476 0.22696 0.23090 0.23239 0.23557 0.24064 0.24526 0.24963 0.25319 0.25579 0.26051 0.26862 0.27238 0.27873 0.28786 0.29405 0.29750 0.30144 0.30913 0.31553 0.31727 0.31945 0.32681 0.32829 0.33120 0.33204 0.34026 0.34484 0.34934 0.35590 0.35762 0.35962 0.36603 0.37066 0.37211 0.37547 0.38125 0.38314 0.38820 0.39116 0.39327 0.39692 0.39871 0.40400 0.40822 0.41357 0.41572 0.41886 0.42285 0.42751 0.43484 0.43569 0.44154 0.44236 0.45231 0.45934 0.46316 0.47874 0.49390 0.49827 0.49950 0.50564 0.51279 0.51830 0.52849 0.53262 0.54294 0.54851 0.55750 0.57281 0.57781 0.58508 0.59207 0.60493 0.62343 0.62669 0.63644 0.64644 0.65501 0.66988 0.67367 0.68754 0.68970 0.69733 0.71669 0.73275 0.74335 0.76885 0.78139 0.78412 0.79875 0.81456 0.82527 0.83835 0.84756 0.85970 0.86226 0.89106 0.91075 0.91851 0.92502 0.93546 0.94614 0.94768 0.95937 0.96791 0.97438 0.98257 0.98968 1.00724 1.01860 1.02081 1.03620 1.04695 1.05120 1.06305 1.07628 1.09962 1.10293 1.12401 1.13512 1.14298 1.15587 1.15934 1.16686 1.17298 1.17755 1.19422 1.19922 1.21165 1.21340 1.24120 1.25528 1.27587 1.29209 1.29709 1.30389 1.32055 1.34901 1.38659 1.40018 1.40772 1.45606 1.46438 1.49812 1.60104 1.66417 1.75903 22.27308 22.42034 22.47428 22.48334 22.52463 22.56315 22.56721 22.58239 22.61421 22.61836 22.64149 22.65303 22.66205 22.67015 22.67594 22.69603 22.73014 22.75398 22.76849 22.77927 22.79603 22.80235 22.82999 31.54669 41.46543 41.54938 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 O O N 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 H H H H H H H -0.452191 -0.508256 -0.374711 0.253180 0.186449 -0.603909 0.217801 0.188145 -0.344172 -0.339660 0.514349 -0.735067 0.475649 -0.824645 -0.655476 0.416639 -0.736770 0.406841 -0.361149 -0.463986 -0.264087 -0.438164 -0.421436 -0.247705 -0.243895 -0.243983 0.224217 0.222967 0.282914 0.201461 0.188062 0.221621 0.202242 0.216084 0.252917 0.215165 0.249558 0.242280 0.250555 0.253534 0.244450 0.223558 0.244130 0.241874 0.228959 0.369804 0.365424 0.229475 0.228959 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 O O N C C C C C C C C C C C C C C C C C C C C C C C -0.082387 -0.142832 -0.091797 0.253180 0.186449 -0.156725 0.217801 0.188145 0.045351 0.084203 0.514349 -0.050902 0.475649 -0.575088 -0.413196 0.416639 -0.486214 0.406841 -0.107615 -0.219536 -0.040529 -0.194034 -0.179562 -0.018746 -0.014420 -0.015024 0.00000 -9.87427664e-02 1.27163137e+00 7.88033556e-03 4.03372175e+02 -9.23749987e+01 3.92143987e+02 1.52253214e+01 8.67215664e+00 1.32212589e+02 -13.4384 -7.0593 -0.0008 -0.0004 0.0002 6.5032 11.5772 17.3292 39.9893 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.6652 17.2669 39.9512 56.9591 83.5146 85.9236 101.9266 123.3554 129.9974 152.9753 163.5049 183.4476 200.0847 226.2180 240.6352 258.1028 273.9656 276.1401 301.8022 313.8445 325.6626 347.2915 367.7723 377.3532 396.2038 425.6170 428.6490 462.2446 465.7620 474.4736 501.5951 516.2107 518.0666 534.0251 559.1649 562.8337 597.0131 611.1356 620.4176 629.2789 654.8533 703.7529 738.3984 741.5583 747.0073 751.2700 757.3111 765.7156 778.9852 810.1847 848.4925 850.1455 855.5028 865.6909 884.1160 907.1829 913.7745 917.3254 931.9749 945.5639 945.6989 956.9403 963.8707 965.5453 970.5129 986.7396 989.6777 1001.2250 1008.3872 1010.1701 1028.1468 1045.5621 1084.0303 1123.4863 1133.3373 1138.6724 1150.4428 1158.4098 1169.7854 1174.0742 1181.7661 1191.7890 1216.0157 1217.9551 1226.7014 1252.1232 1257.7189 1274.6208 1287.8396 1295.1576 1319.9884 1326.0643 1334.6241 1354.6440 1375.9352 1377.7416 1388.5830 1392.7184 1413.4215 1416.0570 1419.9886 1441.8025 1444.2151 1451.6945 1455.3665 1459.5553 1461.4336 1472.5498 1475.3865 1478.5732 1519.0563 1531.6065 1551.2211 1554.1929 1568.7038 1612.4248 1623.4458 1641.4132 2917.7371 2942.3768 2956.6664 2984.3473 3005.1575 3028.6373 3034.4266 3074.3762 3115.7481 3117.2750 3118.3886 3119.5803 3121.1117 3124.4440 3132.7509 3135.3074 3143.3580 3154.4750 3162.2672 3170.9208 3401.3896 3477.8148 3601.0485 4.8214 4.7449 4.2738 5.2888 3.9432 4.8264 3.1929 3.6101 4.3551 2.3547 3.1293 4.4406 1.5983 3.7319 1.2226 2.3142 4.8085 4.6890 4.8362 5.4697 2.9666 3.0319 2.5098 4.3145 3.1492 2.4098 2.6545 4.4939 2.4627 3.0148 3.1280 2.9659 3.4777 5.0317 2.9215 5.0079 2.5667 5.8849 6.4128 1.2704 3.9338 4.2507 3.1564 2.9729 1.4326 4.1929 1.4034 4.8998 2.3938 2.0145 1.5694 2.1080 1.5445 5.5524 1.7128 1.8586 3.0047 2.1179 1.7540 1.6639 1.8338 3.4856 1.4512 2.6092 1.4500 1.3627 1.3545 6.0651 2.3507 2.2830 3.3337 2.2301 3.4180 1.9499 1.6244 1.7934 1.4671 1.4586 1.1270 1.1202 1.2046 1.2589 1.5762 1.6445 1.4092 1.7404 1.8317 1.5824 1.8420 2.2924 2.2511 1.2457 1.7147 2.3706 2.2670 1.3612 2.0632 1.2714 1.2541 3.9463 2.9391 6.0513 3.4163 3.2888 1.1633 1.1025 1.0724 2.5258 1.0802 1.0919 4.2338 1.2772 7.5604 4.2675 5.3599 6.3134 5.9837 6.6136 1.0674 1.0684 1.0579 1.0376 1.0887 1.1010 1.0998 1.0999 1.0914 1.0970 1.0897 1.0863 1.0868 1.0886 1.0894 1.0896 1.0952 1.0960 1.1003 1.0970 1.0654 1.0760 1.0670 0.0000 0.0008 0.0040 0.0101 0.0162 0.0210 0.0195 0.0324 0.0434 0.0325 0.0493 0.0880 0.0377 0.1125 0.0417 0.0908 0.2126 0.2107 0.2595 0.3174 0.1854 0.2155 0.2000 0.3620 0.2913 0.2572 0.2874 0.5657 0.3148 0.3999 0.4637 0.4656 0.5499 0.8454 0.5382 0.9347 0.5390 1.2950 1.4543 0.2964 0.9939 1.2404 1.0140 0.9632 0.4710 1.3943 0.4742 1.6926 0.8559 0.7791 0.6657 0.8976 0.6660 2.4516 0.7888 0.9012 1.4782 1.0500 0.8976 0.8765 0.9663 1.8806 0.7944 1.4332 0.8047 0.7817 0.7817 3.5822 1.4083 1.3726 2.0763 1.4364 2.3665 1.4501 1.2293 1.3700 1.1441 1.1532 0.9086 0.9098 0.9912 1.0535 1.3733 1.4373 1.2494 1.6077 1.7072 1.5147 1.8000 2.2656 2.3109 1.2906 1.7995 2.5630 2.5287 1.5223 2.3439 1.4530 1.4761 4.6623 3.4917 7.4115 4.1983 4.0836 1.4518 1.3838 1.3495 3.2269 1.3854 1.4065 5.7561 1.7652 10.7188 6.0734 7.7712 9.6711 9.2917 10.4985 5.3539 5.4498 5.4490 5.4448 5.7927 5.9500 5.9665 6.1253 6.2425 6.2804 6.2435 6.2287 6.2375 6.2614 6.2992 6.3107 6.3756 6.4255 6.4825 6.4989 7.2623 7.6677 8.1518 1.7436 0.6182 0.1589 0.1653 0.6525 1.6150 3.9342 1.0318 1.7104 4.8231 0.2953 0.4941 6.9406 5.9338 119.7538 14.1961 1.7126 3.8148 0.8218 0.0180 1.0499 1.5537 2.3426 2.3318 3.1001 15.9501 4.3863 0.4191 21.1092 7.2907 26.4387 29.1883 3.8199 10.5920 7.2534 4.3084 4.0977 0.7118 1.0480 139.3185 22.5986 7.8252 10.7014 0.6248 1.9938 7.8446 118.1622 3.1373 2.6368 6.2222 1.2022 2.3136 1.3246 0.5053 22.9665 23.5363 4.0506 3.7497 4.0143 3.0131 20.8045 28.9740 4.7195 43.8777 20.1100 2.2852 0.4558 165.6011 1.3256 12.4753 0.8064 3.4946 15.0872 20.6732 92.4293 5.1973 0.8306 18.4175 0.5994 0.2813 10.4374 4.4061 3.3288 0.5714 7.7103 0.5257 18.4793 13.1490 1.8781 9.1646 4.1522 7.3331 4.5440 1.1265 12.3548 12.5588 6.1272 15.9548 68.2795 5.2882 6.2239 0.6533 0.4296 0.3470 21.9887 7.0450 2.3196 7.5816 13.8954 10.5433 2.7281 17.3503 0.6412 5.9843 2.3668 0.3907 1.1393 3.9586 45.5000 81.9770 78.4477 17.9124 22.1109 39.6975 49.8983 28.1916 0.9972 14.3163 7.8826 5.7864 7.0860 1.9612 15.4734 5.3772 34.2229 39.6655 53.1577 34.2693 105.5050 1.2937 9.2685 8 8 7 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 1 1 1 1 1 1 1 -0.19 0.11 -0.14 -0.04 0.18 0.17 0.07 -0.11 -0.01 0.02 -0.03 0.00 0.01 -0.04 -0.02 0.03 -0.06 -0.02 0.02 -0.02 -0.01 -0.01 -0.04 -0.03 -0.12 0.04 -0.12 0.04 0.08 0.15 0.00 0.00 0.00 0.08 -0.13 -0.03 -0.02 -0.02 -0.02 -0.02 0.00 -0.01 0.04 -0.01 0.00 0.04 0.01 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