Gaussian 09 GINC-KIMIK2125 CBGUSER 000022571 EM64L-G09RevD.01 30-Apr-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 334.26229999999975 0 1 AuxInfo=1/0/N:11,10,9,6,7,26,27,22,24,23,25,5,17,19,18,20,21,8,4,15,16,13,14,12,3,2,1/E:(6,7)(8,9,10,11)(13,14,15,16)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:54OO1N1CCCCCCCCC3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1s2;s12;s13;s14;s14;s15;s16;s15;s16;s3s13;s17;s18;s19;s20;s22s24;s23s25;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3658.inp" -scrdir="/scratch/" chk=000022571.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000022571 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 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 25 26 27 8 12 12 21 5 6 8 28 7 29 30 10 31 32 9 33 34 35 36 11 37 38 39 40 41 42 43 44 13 14 21 15 16 17 19 18 20 22 45 23 46 24 47 25 48 26 49 27 50 26 51 27 52 53 54 1.421 1.3663 1.222 1.1605 1.5432 1.5452 1.5375 1.0993 1.5323 1.0978 1.0966 1.5226 1.0958 1.097 1.531 1.0967 1.0953 1.0973 1.0959 1.521 1.0964 1.0966 1.0926 1.0937 1.095 1.0946 1.0945 1.0944 1.4956 1.3583 1.433 1.4881 1.4857 1.3949 1.3949 1.395 1.3949 1.3949 1.0872 1.3948 1.0873 1.3949 1.0872 1.3949 1.0874 1.3947 1.0861 1.3948 1.0861 1.3948 1.0861 1.395 1.086 1.086 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 8 5 5 5 6 6 8 4 4 4 7 7 29 4 4 4 10 10 31 5 5 5 9 9 33 1 1 1 4 4 35 7 7 7 11 11 37 6 6 6 39 39 40 9 9 9 42 42 43 1 1 2 12 12 14 13 13 15 14 14 17 14 14 18 15 15 22 16 16 23 15 15 24 16 16 25 17 17 26 18 18 27 19 19 26 20 20 27 22 22 24 23 23 25 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 6 8 28 8 28 28 7 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 4 35 36 35 36 36 11 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 2 13 13 14 21 21 15 16 16 17 19 19 18 20 20 22 45 45 23 46 46 24 47 47 25 48 48 26 49 49 27 50 50 26 51 51 27 52 52 24 53 53 25 54 54 115.8616 114.143 109.3482 107.7453 112.3679 105.8954 106.9332 113.6012 108.9691 110.0338 108.1591 109.6073 106.184 115.1534 109.8523 108.95 108.8746 108.2714 105.2682 113.1702 109.3394 109.9528 109.3701 107.8179 106.9968 110.2714 108.2457 109.9163 109.2784 111.0357 108.0184 113.4371 109.3225 109.3623 108.8703 108.7676 106.8707 111.9378 111.4073 109.8002 108.4358 107.6545 107.4298 110.8919 110.8698 110.349 108.2874 108.1688 108.1763 126.0427 109.2133 124.7439 120.8651 117.0827 122.0519 119.2627 121.3597 119.352 119.996 120.0078 119.9962 119.9937 120.0135 119.9928 119.9999 120.9085 119.0915 120.0061 120.8874 119.1064 119.9936 120.8864 119.1199 119.9998 120.9016 119.0986 120.0045 119.9991 119.9964 120.0008 120.0106 119.9886 120.008 119.9971 119.9949 119.9995 120.0073 119.9932 119.9976 119.9927 120.0097 120.001 120.0093 119.9898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A95 A96 3 3 21 21 13 13 18 18 -1 -2 180.2225 estimate D2E/DX2|estimate D2E/DX2 180.1025 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 12 12 12 8 8 6 6 6 8 8 8 28 28 28 5 5 5 8 8 8 28 28 28 5 5 5 6 6 6 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 7 7 7 37 37 37 38 38 38 1 1 2 2 12 12 21 21 13 13 16 16 13 13 15 15 14 14 19 19 14 14 17 17 14 14 20 20 14 14 18 18 15 15 45 45 16 16 46 46 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 50 19 19 51 51 20 20 52 52 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 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 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 8 8 8 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 4 35 36 2 13 7 29 30 7 29 30 7 29 30 10 31 32 10 31 32 10 31 32 1 35 36 1 35 36 1 35 36 9 33 34 9 33 34 9 33 34 39 40 41 39 40 41 39 40 41 11 37 38 11 37 38 11 37 38 42 43 44 42 43 44 42 43 44 14 21 14 21 15 16 15 16 17 19 17 19 18 20 18 20 22 45 22 45 24 47 24 47 23 46 23 46 25 48 25 48 26 49 26 49 27 50 27 50 26 51 26 51 27 52 27 52 24 53 24 53 25 54 25 54 22 53 22 53 23 54 23 54 -179.9996 -60.5044 57.2614 -0.0006 -179.8883 59.279 179.9304 -64.0265 -173.8952 -53.2438 62.7993 -58.0156 62.6358 178.6789 60.0015 -63.332 -178.1659 -65.2424 171.4241 56.5902 178.3557 55.0223 -59.8116 171.1124 52.2453 -66.8072 -61.0614 -179.9284 61.0191 54.716 -64.151 176.7965 -179.3018 58.5202 -58.6733 59.5918 -62.5861 -179.7796 -55.7634 -177.9413 64.8652 58.2517 -63.3555 177.7568 -177.8975 60.4953 -58.3925 -63.9464 174.4463 55.5586 178.9256 -59.3688 57.3231 -58.9136 62.792 179.4838 57.0926 178.7982 -64.51 -60.2751 60.0546 179.8873 177.7671 -61.9032 57.9295 61.6594 -178.0109 -58.1782 90.0934 -90.1064 -89.7961 90.0041 -0.2151 -178.3609 179.9948 1.8491 -88.1842 91.8081 89.9992 -90.0085 -91.8555 88.1495 90.0004 -89.9946 -179.9834 -0.0192 0.0243 179.9885 179.9939 -0.0964 -0.0138 179.8959 -179.989 0.0709 0.006 -179.9341 179.9929 -0.0543 -0.0021 179.9507 -0.0206 179.958 -179.9855 -0.0069 -0.0028 -179.991 179.9384 -0.0498 -0.0002 179.9733 -179.9116 0.062 -0.0051 179.986 -179.9587 0.0324 0.0066 -179.9713 -179.9721 0.05 -0.0044 -179.987 179.9838 0.0012 0.0039 179.9818 -179.9697 0.0082 0.0083 179.991 -179.9827 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 293 324 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 54 54 54 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= 23436 NPrTT= 118989 LenC2= 19007 LenP2D= 57625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 6.35D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 293 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00137 0.00238 0.00311 0.00329 0.00384 0.00427 0.00488 0.00554 0.00940 0.01196 0.01800 0.01961 0.01986 0.02129 0.02138 0.02148 0.02155 0.02157 0.02157 0.02158 0.02159 0.02159 0.02162 0.02163 0.02169 0.02184 0.02199 0.02243 0.02320 0.02644 0.02939 0.03334 0.03377 0.03447 0.03498 0.03531 0.04298 0.04547 0.04734 0.04776 0.04783 0.04844 0.04870 0.05163 0.05435 0.05536 0.05595 0.05617 0.05701 0.06502 0.07766 0.08365 0.08406 0.08598 0.08753 0.08771 0.10780 0.12082 0.12261 0.12369 0.12489 0.13465 0.15038 0.15679 0.15927 0.15983 0.15992 0.16000 0.16000 0.16002 0.16004 0.16007 0.16009 0.16021 0.16027 0.16040 0.16101 0.16188 0.16678 0.17827 0.18635 0.21631 0.21666 0.21986 0.21996 0.22007 0.22013 0.22124 0.22269 0.22902 0.23523 0.23847 0.24237 0.25044 0.25178 0.25357 0.26013 0.28009 0.28245 0.28319 0.28908 0.29333 0.29411 0.30200 0.30269 0.30828 0.32440 0.32697 0.33505 0.33778 0.33954 0.34018 0.34058 0.34071 0.34082 0.34119 0.34172 0.34228 0.34248 0.34280 0.34291 0.34303 0.34355 0.34386 0.34511 0.34583 0.34962 0.35109 0.35163 0.35258 0.35267 0.35271 0.35277 0.35278 0.35295 0.35474 0.35900 0.39552 0.41024 0.42268 0.42299 0.42535 0.43019 0.45814 0.46292 0.46410 0.46502 0.46557 0.46606 0.46946 0.47391 0.51748 0.56195 0.91486 1.24294 RFO step: Lambda=-1.42525989D-06. 1 2 3 0.00261254 0.00000245 0.00000000 0.00000120 0.00000078 0.00000078 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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2.66492 2.06990 2.66400 2.06929 2.67427 2.07000 2.67384 2.06946 2.67301 2.06991 2.67336 2.06985 2.07051 2.07042 2.03954 1.99227 1.89461 1.87986 1.95469 1.86770 1.86923 1.99391 1.89549 1.91981 1.89402 1.90489 1.85006 2.01402 1.89341 1.88332 1.90313 1.91071 1.85246 1.96848 1.90967 1.91890 1.90711 1.90015 1.85611 1.87967 1.87529 1.89564 1.94809 1.97182 1.89034 1.97007 1.90646 1.90537 1.91269 1.91152 1.85412 1.95438 1.95155 1.92613 1.87963 1.87277 1.87571 1.93668 1.93705 1.94644 1.87803 1.88144 1.88144 2.15671 1.92389 2.20176 2.13915 2.00985 2.13337 2.11580 2.12429 2.04207 2.10633 2.10287 2.07303 2.11740 2.09687 2.06865 2.10529 2.08349 2.09415 2.10584 2.08998 2.08702 2.10413 2.08393 2.09483 2.10670 2.08361 2.09269 2.09712 2.09036 2.09570 2.09915 2.08780 2.09623 2.09711 2.09025 2.09583 2.09721 2.08999 2.09598 2.08927 2.09667 2.09722 2.08858 2.09686 2.09773 3.17736 3.13970 2.83312 -1.34915 0.69209 -0.02485 3.07545 1.00822 3.12485 -1.14083 -3.08122 -0.96459 1.05291 -1.06291 1.05372 3.07123 1.01665 -1.12398 -3.12382 -1.14512 2.99744 0.99759 3.09468 0.95405 -1.04580 3.00708 0.95269 -1.18266 -1.06059 -3.11497 1.03286 0.98188 -1.07250 3.07534 3.04605 0.91950 -1.11289 0.92861 -1.19794 3.05285 -1.08003 3.07661 1.04422 1.04978 -1.06156 3.13478 -3.09796 1.07389 -1.01296 -1.07830 3.09355 1.00670 3.11897 -1.03175 0.98878 -1.03622 1.09624 3.11677 0.98416 3.11662 -1.14603 -1.04661 1.04066 3.13874 3.10762 -1.08830 1.00978 1.08012 -3.11580 -1.01772 2.70347 -0.48072 -0.48074 2.61826 -0.31733 2.87449 2.86985 -0.22151 -0.80493 2.38436 2.28871 -0.80519 -0.69800 2.46875 2.49180 -0.62464 -3.11124 0.00588 -0.01653 3.10059 3.12690 -0.04086 0.03210 -3.13566 -3.12482 -0.01172 -0.00798 3.10512 3.13931 -0.02347 0.02217 -3.14061 -0.00617 3.13134 -3.12314 0.01437 -0.00911 3.13148 -3.12226 0.01833 -0.02501 3.11736 -3.14026 0.00211 -0.01930 3.12240 -3.13959 0.00211 0.01366 -3.13433 -3.12384 0.01135 0.01226 -3.13368 -3.12833 0.00892 0.00186 -3.13333 -3.14051 0.00749 0.00188 -3.13536 -3.13982 0.00612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000029 0.008539 0.002612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.404308e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 25 26 27 8 12 12 21 5 6 8 28 7 29 30 10 31 32 9 33 34 35 36 11 37 38 39 40 41 42 43 44 13 14 21 15 16 17 19 18 20 22 45 23 46 24 47 25 48 26 49 27 50 26 51 27 52 53 54 1.4949 1.3933 1.2535 1.1978 1.555 1.5554 1.536 1.1104 1.5453 1.1106 1.1098 1.546 1.1069 1.1063 1.546 1.1102 1.1086 1.1062 1.1051 1.544 1.1092 1.1095 1.1062 1.1055 1.1054 1.1064 1.1064 1.1055 1.5057 1.396 1.4376 1.4903 1.4885 1.422 1.4219 1.4242 1.4249 1.4085 1.0961 1.4088 1.0945 1.4102 1.0953 1.4098 1.095 1.4152 1.0954 1.415 1.0951 1.4145 1.0953 1.4147 1.0953 1.0957 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 8 5 5 5 6 6 8 4 4 4 7 7 29 4 4 4 10 10 31 5 5 5 9 9 33 1 1 1 4 4 35 7 7 7 11 11 37 6 6 6 39 39 40 9 9 9 42 42 43 1 1 2 12 12 14 13 13 15 14 14 17 14 14 18 15 15 22 16 16 23 15 15 24 16 16 25 17 17 26 18 18 27 19 19 26 20 20 27 22 22 24 23 23 25 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 6 8 28 8 28 28 7 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 4 35 36 35 36 36 11 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 2 13 13 14 21 21 15 16 16 17 19 19 18 20 20 22 45 45 23 46 46 24 47 47 25 48 48 26 49 49 27 50 50 26 51 51 27 52 52 24 53 53 25 54 54 116.8557 114.1478 108.5591 107.7052 111.9982 107.0112 107.093 114.2396 108.6025 109.9976 108.5111 109.1556 105.9983 115.3966 108.4867 107.9041 109.0508 109.4698 106.132 112.7792 109.4115 109.9593 109.2659 108.8702 106.3476 107.693 107.4433 108.602 111.6057 112.993 108.3203 112.8863 109.2254 109.1688 109.5844 109.5242 106.2325 111.9729 111.8194 110.3613 107.6962 107.3068 107.4625 110.9763 110.9851 111.5186 107.5998 107.7951 107.796 123.5748 110.2293 126.1489 122.5659 115.1488 122.2392 121.2321 121.702 117.0072 120.6873 120.4881 118.7698 121.2999 120.1489 118.5359 120.6268 119.3807 119.9774 120.6495 119.7474 119.5829 120.5605 119.4036 120.0188 120.701 119.3809 119.907 120.1576 119.7689 120.073 120.2685 119.6288 120.1027 120.1566 119.7619 120.0815 120.1577 119.7549 120.0875 119.7043 120.1309 120.1638 119.6735 120.1427 120.1833 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A95 3 21 13 18 -1 182.0688 -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 12 12 12 8 8 6 6 6 8 8 8 28 28 28 5 5 5 8 8 8 28 28 28 5 5 5 6 6 6 28 28 28 4 4 4 29 29 29 30 30 30 4 4 4 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 7 7 7 37 37 37 38 38 38 1 1 2 2 12 12 21 21 13 13 16 16 13 13 15 15 14 14 19 19 14 14 17 17 14 14 20 20 14 14 18 18 15 15 45 45 16 16 46 46 15 15 47 47 16 16 48 48 17 17 49 49 18 18 50 50 19 19 51 51 20 20 52 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 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 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 8 8 8 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 4 35 36 2 13 7 29 30 7 29 30 7 29 30 10 31 32 10 31 32 10 31 32 1 35 36 1 35 36 1 35 36 9 33 34 9 33 34 9 33 34 39 40 41 39 40 41 39 40 41 11 37 38 11 37 38 11 37 38 42 43 44 42 43 44 42 43 44 14 21 14 21 15 16 15 16 17 19 17 19 18 20 18 20 22 45 22 45 24 47 24 47 23 46 23 46 25 48 25 48 26 49 26 49 27 50 27 50 26 51 26 51 27 52 27 52 24 53 24 53 25 54 25 54 22 53 22 53 23 54 23 162.2998 -77.3447 39.6173 -1.3861 176.255 57.7827 179.0431 -65.3654 -176.5174 -55.2571 60.3344 -60.8818 60.3785 175.9701 58.3046 -64.3595 -178.9351 -65.5655 171.7704 57.1948 177.3628 54.6986 -59.8769 172.2738 54.5789 -67.7863 -60.7808 -178.4756 59.1591 56.2419 -61.453 176.1818 174.502 52.6713 -63.7821 53.1912 -68.6395 174.907 -61.8953 176.274 59.8206 60.1809 -60.7905 179.6472 -177.4556 61.5729 -57.9893 -61.743 177.2855 57.7233 178.823 -58.9998 56.7634 -59.2641 62.9131 178.6762 56.4934 178.6706 -65.5662 -59.9845 59.6119 179.8172 178.0401 -62.3635 57.8418 61.8751 -178.5285 -58.3232 154.7591 -27.6618 -27.6748 149.9042 -18.1576 164.7115 164.4334 -12.6975 -46.0931 136.6304 131.1672 -46.1093 -40.0231 141.4235 142.7304 -35.823 -178.2597 0.3283 -0.9371 177.6509 179.1553 -2.3479 1.8272 -179.676 -179.0415 -0.6832 -0.4654 177.8929 179.8718 -1.3395 1.2788 -179.9325 -0.3555 179.4129 -178.9351 0.8333 -0.5199 179.4141 -178.8808 1.0532 -1.4268 178.62 -179.9144 0.1324 -1.1082 178.8951 -179.8905 0.1128 0.7781 -179.5878 -178.9896 0.6445 0.7063 -179.5496 -179.2274 0.5168 0.1092 -179.5248 -179.9378 0.4283 0.104 -179.64 -179.8993 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 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-0.04044 -0.03111 -0.00319 -0.03264 -0.02172 0.04012 0.00013 -0.03461 0.03670 0.00809 -0.02307 -0.00031 -0.00245 0.07696 -0.23265 0.22464 -0.07794 0.13294 0.26094 0.43526 0.56399 -0.17570 0.18351 0.17611 0.27008 0.32441 -0.04943 0.36152 0.02447 -0.10013 -0.18077 -0.21628 -0.60781 -0.38817 0.04693 0.43439 0.07142 -0.04954 0.18196 0.15882 -0.02039 -0.08149 -0.08571 0.58538 -0.13486 -0.32806 -0.01338 0.00112 0.01492 -0.01234 -0.00883 -0.00048 -0.00193 0.00018 0.00529 0.00329 0.00511 0.00977 -0.00485 0.00067 0.00035 -0.00174 0.00101 -0.00012 -0.00013 -0.00022 0.00173 0.00098 -0.00005 0.00303 0.00832 -0.00809 -0.00004 -0.00027 -0.00003 0.00000 0.00002 0.00001 0.00005 0.00013 0.00109 0.00003 0.00002 0.00014 -0.00136 0.00013 0.00009 0.00000 -0.00001 -0.00002 -0.00035 -0.00034 0.00250 0.00203 0.00133 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00117 -0.00079 -0.00041 -0.00458 -0.00344 0.00173 0.00071 -0.00093 -0.00147 0.00621 -0.00097 0.00009 0.00220 -0.00216 -0.00552 0.00173 0.00187 0.00041 -0.00722 -0.00021 -0.00588 -0.00697 0.00355 0.01157 0.01541 -0.00771 -0.04960 -0.01816 0.05648 -0.01926 -0.01152 -0.00594 -0.04372 -0.00088 0.01722 -0.02821 0.02316 0.00725 -0.07360 -0.01920 -0.05597 0.02191 0.00069 0.00203 0.04493 -0.04880 0.02049 0.01151 0.01950 -0.01492 0.11996 0.00937 -0.01981 0.00283 0.11194 -0.00944 -0.02008 -0.02081 0.00837 0.00063 0.00180 0.00041 -0.00152 -0.00348 0.00648 -0.00616 -0.00050 0.00579 0.00792 -0.00634 0.00058 0.00351 -0.00115 0.00036 0.00021 -0.00284 -0.00571 -0.03057 -0.01383 0.30697 -0.02239 0.00127 0.12665 0.38261 0.38614 0.12205 -0.03731 0.23201 -0.03968 0.15177 -0.13016 0.05473 -0.61612 -0.08698 -0.25750 -0.10779 -0.16215 0.13236 0.16372 -0.04095 -0.08028 0.06567 -0.20297 -0.20666 -0.20299 0.10327 0.26403 0.10022 -0.14496 -0.20433 0.42827 -0.10102 0.29263 -0.16292 -0.58487 -0.22553 -0.00654 -0.09897 -0.20715 0.07336 0.40079 0.20375 0.20882 -0.16882 -0.35195 -0.08048 -0.26170 -0.34480 0.25982 -0.32405 0.37292 -0.02088 0.07690 0.23601 -0.58169 -0.55470 0.13230 0.16259 0.19328 0.24978 0.35632 -0.12569 -0.24408 -0.28023 0.04716 0.00499 0.37435 0.16512 -0.15389 0.76247 -0.20345 -0.54121 -1.92914 -0.28900 1.35749 1.06430 0.31370 -0.33366 -0.35827 -0.64449 0.31538 0.22870 -0.12001 0.10360 0.21177 0.24151 -0.46799 0.12666 0.57083 0.09798 0.28558 0.27665 -0.01996 0.08802 0.33821 0.35730 -0.21015 -0.30335 -0.23239 -0.41401 -0.25317 0.24012 -0.17864 -0.25459 0.00829 0.36514 0.00551 -0.74166 -0.59506 0.38686 2.34603 0.65155 -1.00128 0.41464 2.47709 -0.49790 -0.64741 -0.61890 -0.26752 -0.19976 0.06531 0.30884 0.37268 -0.04977 0.02238 0.10876 0.29702 -0.09380 0.61278 -0.67220 -0.10458 -0.29086 -0.39987 -0.19361 0.11878 0.14426 0.10349 0.23127 0.13764 -0.88196 -0.13915 0.02857 0.50364 0.10158 -0.07487 -0.39201 0.45233 0.06628 -0.06767 -0.06929 0.08913 -0.00951 -0.04457 -0.01744 0.00043 -0.10336 0.40546 -0.62207 0.17054 -0.33358 -0.61442 -1.24664 -1.50868 0.49027 -0.37457 -0.63117 -1.07734 -1.04633 0.54303 -0.87807 -0.04776 0.17190 0.55604 0.69705 2.14775 1.30899 0.14132 -1.83192 -0.27965 0.18152 -0.58049 -0.67107 0.11911 0.39644 0.40167 -1.93089 0.39029 0.83731 0.03569 -0.01327 -0.05491 0.07592 0.06443 0.00219 0.01996 -0.00180 -0.05260 -0.03260 -0.04885 -0.09162 0.04673 -0.00796 0.02932 -0.00583 0.01066 -0.00300 0.00198 0.00758 -0.03955 -0.02187 0.00040 -0.04311 -0.02569 0.00833 -0.00199 -0.00097 0.00052 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1.4770 -4.0688 -2.6079 5.0535 -140.0828 -169.9897 -160.3714 6.2188 0.7721 -7.2399 16.7318 -13.1750 -3.5567 6.2188 0.7721 -7.2399 -174.1623 -102.0447 -20.8702 14.7642 18.7826 13.4237 -63.1292 -0.2455 1.6567 36.5425 -13522.2088 -3107.9321 -1539.8129 -166.6407 210.6213 154.5919 -95.5189 111.5948 -29.9669 -3021.8274 -2552.3090 -727.6772 -86.2550 30.2253 -33.1014 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:11,10,9,6,7,26,27,22,24,23,25,5,17,19,18,20,21,8,4,15,16,13,14,12,3,2,1/E:(6,7)(8,9,10,11)(13,14,15,16)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:54OO1N1CCCCCCCCC3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1s2;s12;s13;s14;s14;s15;s16;s15;s16;s3s13;s17;s18;s19;s20;s22s24;s23s25;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3313561 0.0793388 0.0683367 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= 297 298 299 299 299 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 23436 NPrTT= 118989 LenC2= 18239 LenP2D= 54948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 8.31D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 302 302 302 302 302 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1133.82950977750 -1133.82007605689 0.009433720614 -1134.11849978255 -0.298423725662 -1133.18284496697 0.935654815583 -1134.29783787281 -1.114992905845 -1134.36488305716 -0.067045184349 -1134.37596811355 -0.011085056383 -1134.37694583647 -0.000977722922 -1134.37698676390 -0.000040927435 -1134.37702417146 -0.000037407553 -1134.37707707939 -0.000052907933 -1134.37707705355 0.000000025833 -1134.37707748134 -0.000000427787 -1134.37707777076 -0.000000289415 -1134.37707787499 -0.000000104229 -1134.37707787844 -0.000000003452 -1134.37707787880 -0.000000000357 -1134.37707787895 -0.000000000151 -1134.37707787890 0.000000000047 -1134.37707788 19 1.130028394892e+03 -7.323693150465e+03 2.716583954576e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1403539597. IVT= 338122 IEndB= 338122 NGot= 4160749568 MDV= 2774373872 LenX= 2774373872 LenY= 2774268455 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.81078821e-01 -1.60078202e+00 -1.02602220e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017838321 0.006536232 -0.019148414 0.009615222 -0.011371489 0.038147479 -0.020885114 0.076714839 0.004500844 -0.004971151 0.000234757 -0.001821178 -0.002311283 0.001167194 -0.002699519 -0.002855079 0.001766408 0.000756516 0.001253667 -0.003223517 0.001722549 0.038632368 -0.003135613 0.004995223 -0.002608676 0.000799005 0.002947391 0.002495196 -0.003373790 -0.001174494 0.002355267 0.000531493 -0.001251749 -0.017035101 0.009699845 -0.023848699 -0.005448457 0.010849530 -0.001154948 0.001488107 -0.001259561 -0.001168230 -0.006511308 0.013482316 -0.000566482 0.011727531 -0.004397166 0.008307970 0.005708364 0.001989539 -0.012638984 -0.006720067 -0.003478376 0.011166266 -0.007794650 -0.002920748 0.011243705 0.006842869 0.001609830 -0.011894416 0.021053395 -0.072506685 -0.003925009 0.005587030 -0.003598695 -0.007733419 -0.008939735 -0.000551382 0.005287345 -0.002943781 -0.006657875 0.007574884 -0.000376793 0.002516015 -0.009694424 0.004043955 -0.012657551 -0.000448071 -0.011340834 0.002907906 -0.005860484 -0.000465318 0.007935048 -0.000934580 0.000250957 0.004521321 0.006505076 0.001403561 -0.007502292 0.002828562 0.004952070 0.003370461 -0.004327990 -0.006646495 0.003536142 -0.000451666 -0.001244430 0.007305567 -0.003735653 -0.001738809 -0.004195285 -0.007182504 0.002760045 0.002136228 0.006695233 -0.000099228 -0.006071100 0.003642274 0.000406899 0.003891783 0.007468227 -0.000229437 -0.007083180 0.004405644 -0.004324498 -0.003388414 0.005520012 0.006773340 -0.003031389 0.002330601 -0.001571626 -0.005094496 -0.004789093 0.000279852 -0.003957333 -0.006494082 0.000357651 0.006602567 -0.003731837 0.007433756 -0.000236277 0.000962456 0.000549542 0.005322490 -0.002744434 0.002145004 -0.001417229 0.005462841 -0.002650786 0.003739267 0.003592993 0.005890477 0.000063023 -0.001174536 0.003740803 -0.001733788 -0.004894629 -0.005179002 -0.000059931 0.003630868 -0.001597955 -0.003640416 0.004865118 0.000225520 0.001988523 -0.006071807 0.002100518 -0.006344320 -0.000153546 -0.005745032 0.001670570 -0.002845198 0.076714839 0.011283220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1134.39645966992 -1134.40767199459 -0.011212324667 -1134.40749948069 0.000172513896 -1134.40772669546 -0.000227214765 -1134.40772713601 -0.000000440555 -1134.40772919119 -0.000002055177 -1134.40798775351 -0.000258562320 -1134.40798827718 -0.000000523673 -1134.40798777240 0.000000504780 -1134.40798858927 -0.000000816861 -1134.40798862999 -0.000000040724 -1134.40798863209 -0.000000002098 -1134.40798863235 -0.000000000261 -1134.40798863237 -0.000000000022 -1134.40798863233 0.000000000043 -1134.40798863 15 1.128423216676e+03 -7.182236294389e+03 2.647215908833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1403539597. IVT= 338122 IEndB= 338122 NGot= 4160749568 MDV= 2774373872 LenX= 2774373872 LenY= 2774268455 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805925 -18.761083 -14.007290 -10.035658 -9.959935 -9.957535 -9.949308 -9.944769 -9.935887 -9.933363 -9.923238 -9.922260 -9.921450 -9.920721 -9.920513 -9.920172 -9.919626 -9.919449 -9.918211 -9.918076 -9.904104 -9.892577 -9.889300 -9.888356 -9.887318 -9.882023 -9.879595 -1.008720 -0.931368 -0.830968 -0.807820 -0.787691 -0.761043 -0.744860 -0.709711 -0.700268 -0.691816 -0.687847 -0.685529 -0.662704 -0.648002 -0.615215 -0.587671 -0.566919 -0.562859 -0.560199 -0.553081 -0.534003 -0.525896 -0.513720 -0.492284 -0.488435 -0.475629 -0.464961 -0.444086 -0.437085 -0.426031 -0.420857 -0.416157 -0.410596 -0.403612 -0.396699 -0.394460 -0.389471 -0.387591 -0.385620 -0.380084 -0.375917 -0.358196 -0.356793 -0.348549 -0.343557 -0.341691 -0.339025 -0.330378 -0.327455 -0.320376 -0.319880 -0.312942 -0.312844 -0.310673 -0.307267 -0.296385 -0.293890 -0.291695 -0.289032 -0.280573 -0.273790 -0.271292 -0.270666 -0.268069 -0.255376 -0.246382 -0.240323 -0.236318 -0.225930 -0.215354 -0.118943 -0.057232 -0.056116 -0.042994 -0.040193 -0.017674 -0.004281 0.048535 0.067532 0.068797 0.080241 0.085152 0.087338 0.090208 0.095510 0.102724 0.105247 0.114191 0.120042 0.120835 0.122249 0.126670 0.128680 0.131610 0.132455 0.137208 0.138152 0.143422 0.145713 0.149669 0.151629 0.156390 0.159499 0.165934 0.170539 0.177641 0.182043 0.182822 0.186719 0.191618 0.192985 0.196081 0.199950 0.202818 0.206113 0.207233 0.212089 0.217874 0.222843 0.224223 0.225768 0.232387 0.242217 0.245598 0.250237 0.256689 0.258236 0.263164 0.266807 0.276500 0.278007 0.278894 0.283788 0.291004 0.294657 0.297464 0.301324 0.301966 0.306364 0.309855 0.312146 0.321535 0.329513 0.331932 0.334695 0.339418 0.342308 0.347165 0.348085 0.356559 0.357949 0.363050 0.364954 0.366380 0.377252 0.379163 0.382101 0.387704 0.393900 0.394229 0.397634 0.401184 0.404516 0.411210 0.413870 0.422093 0.425129 0.432990 0.434643 0.437693 0.440960 0.444489 0.451899 0.460798 0.466320 0.473543 0.482496 0.487422 0.488913 0.490673 0.498005 0.505706 0.513984 0.525975 0.528082 0.543024 0.546462 0.556141 0.559489 0.574303 0.576592 0.591832 0.600733 0.601792 0.605440 0.615412 0.619217 0.623595 0.643144 0.648111 0.660497 0.666699 0.680430 0.688011 0.702425 0.709177 0.713962 0.761549 0.788445 0.801196 0.809851 0.825112 0.839882 0.851089 0.861433 0.864443 0.894322 0.899646 0.904523 0.917265 0.919794 0.929708 0.936811 0.940219 0.953860 0.962912 0.971164 0.977930 0.984016 0.985173 1.005048 1.014503 1.027733 1.033391 1.038284 1.046077 1.069392 1.081302 1.088616 1.092060 1.105009 1.106166 1.114368 1.121105 1.127469 1.134257 1.143617 1.153882 1.167492 1.177255 1.187490 1.192646 1.202747 1.208869 1.215091 1.221914 1.268029 1.276819 1.303456 1.313418 1.350010 1.353924 1.364316 1.381299 1.401396 1.498367 1.503230 1.514649 1.708093 1.797680 22.257027 22.405449 22.459920 22.473961 22.537855 22.542950 22.548498 22.550895 22.577338 22.589965 22.592053 22.612566 22.636804 22.646173 22.647621 22.659851 22.669807 22.673044 22.678070 22.679581 22.691821 22.758863 22.764291 22.766286 31.501962 41.516232 41.574649 29.115280 29.116589 22.047895 15.955413 15.953782 15.953809 15.957992 15.947286 15.953625 15.953528 15.955958 15.954079 15.954037 15.956011 15.955666 15.953981 15.954142 15.955579 15.955748 15.955692 15.958316 15.957736 15.958871 15.958022 15.958386 15.957689 15.957682 2.481162 2.808124 2.116929 1.583669 1.497512 1.599041 1.378622 1.472067 1.517467 1.611320 1.624745 1.643826 1.445671 1.511603 1.596961 1.543524 1.455846 1.362581 1.431855 1.497831 1.589863 1.558308 1.325726 1.378163 1.294655 1.125199 1.392507 1.226983 1.203790 1.397444 1.021335 1.252048 1.419445 1.787703 1.473507 1.181297 1.295772 1.209526 1.194241 1.359192 1.242539 1.204906 1.151061 1.095333 1.215343 1.088889 1.027978 1.399291 1.131250 1.405892 1.342249 1.476013 1.641724 1.531493 1.217650 1.848960 1.335665 1.457054 1.360155 1.189306 1.248883 1.284488 1.303538 1.369118 2.091283 1.279667 1.319338 1.216487 2.210265 1.445936 1.619516 1.397170 1.434539 1.450920 2.046957 1.688369 1.948754 2.065022 1.512689 1.498559 1.673789 1.091306 1.182763 1.178787 1.066029 1.681693 1.155458 1.294235 1.229844 1.201345 1.286475 1.257014 1.177061 1.188748 1.203926 1.172118 1.197620 1.297278 1.260626 1.295095 1.121894 1.173632 1.588047 1.855895 1.208596 0.929566 1.310969 1.073113 1.128813 1.262473 1.223824 1.064092 1.253327 1.399481 1.523165 1.217420 0.954911 1.439870 1.415585 1.471662 1.369261 1.705166 1.212572 1.283882 1.338907 1.514193 1.603947 1.451590 1.555152 1.450682 1.449489 1.374117 1.426490 1.523050 1.768537 1.593731 1.455080 1.743894 1.514631 1.504655 1.510362 1.622667 1.374879 1.397710 1.510835 1.669176 1.454448 1.787524 1.781159 1.564110 1.582138 1.640211 1.516195 1.523874 1.808357 1.924761 1.668771 1.894731 1.644220 1.581694 2.430788 1.869423 1.950475 1.762740 2.023451 2.127848 2.054281 1.924499 2.038039 1.798169 2.034070 2.124711 2.173033 1.999029 1.949979 1.990908 1.899628 2.069707 2.510685 2.205375 2.298513 2.152353 1.991285 1.999933 2.096742 2.526358 2.260542 2.032064 1.785482 2.130607 1.728147 2.111063 2.285422 2.549274 1.919072 1.897730 2.832146 2.562249 2.066099 1.962752 1.903659 1.910218 2.088660 2.130872 2.372192 2.500525 2.596869 2.282000 2.459205 2.440389 2.450398 3.000843 2.499805 2.675099 3.427608 2.992452 2.953313 2.890386 2.894487 2.893448 2.817683 2.901540 2.906047 2.992883 2.892143 2.960482 2.947871 3.005757 2.982002 2.931995 2.958914 2.603056 2.926480 2.930079 2.979901 3.049515 2.966439 2.774607 2.677988 2.875731 2.666722 2.673062 2.663005 2.636330 2.655664 2.831159 2.749136 2.673543 2.684502 2.757849 2.785435 2.714265 2.872848 2.820237 2.826198 2.687719 2.784631 2.781130 2.774590 3.170383 2.839904 2.846609 2.926411 2.825024 3.709584 2.913562 2.957505 2.961737 5.006587 5.361898 57.411146 57.405451 57.410456 57.415438 57.405948 57.406422 57.407204 57.410080 57.405779 57.400528 57.399751 57.405427 57.408107 57.394230 57.390692 57.398000 57.391167 57.398004 57.385343 57.396928 57.371380 57.398114 57.378859 57.381089 80.059271 105.848938 105.838884 1.128423216676D+03 PT25046.800S 2017-04-30T13:19:35.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13232 0.85930 0.94946 0.87998 1.01242 1.24512 1.19799 0.13434 0.44245 0.36103 1.13251 0.85914 0.97851 0.84979 1.30490 1.01446 1.07022 0.41470 0.34546 0.20757 1.16037 0.82964 0.94930 0.74761 0.84005 1.06964 0.82539 0.19709 0.15061 0.20927 1.17430 0.81406 0.72304 0.57381 0.86039 0.91186 0.85651 0.02043 0.09231 -0.01468 1.17425 0.81418 0.72196 0.63714 0.86154 0.92460 0.89044 0.06026 0.20548 0.15112 1.17425 0.81423 0.72222 0.63955 0.93162 0.85812 0.88847 0.18393 0.04962 0.16434 1.17426 0.81421 0.72546 0.60205 0.86685 0.92064 0.88851 0.03925 0.19752 0.14483 1.17431 0.81410 0.74476 0.63121 0.72162 0.97267 0.93210 -0.00202 0.22196 0.12742 1.17426 0.81425 0.72538 0.59305 0.86249 0.92209 0.89052 0.05444 0.19728 0.13233 1.17419 0.81435 0.72452 0.68214 0.92758 0.87989 0.92329 0.23453 0.13206 0.22922 1.17422 0.81433 0.72655 0.67111 0.90142 0.92256 0.89979 0.18241 0.22753 0.18039 1.17448 0.81374 0.79764 0.28181 0.87854 0.76259 0.85079 0.10309 0.16755 0.07664 1.17425 0.81387 0.75245 0.38552 0.90092 0.87681 0.86973 -0.04757 -0.04218 0.13718 1.17439 0.81366 0.75604 0.52282 0.88467 0.91829 0.77643 -0.00599 -0.01716 0.19117 1.17429 0.81376 0.75181 0.45013 0.83691 0.89601 0.90060 0.07405 -0.13783 -0.08611 1.17429 0.81378 0.75320 0.42457 0.90658 0.80562 0.91941 -0.17545 0.17390 -0.16022 1.17435 0.81392 0.75344 0.53800 0.81778 0.92658 0.89069 0.17742 0.10457 0.19255 1.17435 0.81396 0.75280 0.53946 0.91563 0.78391 0.93490 0.01871 0.22924 0.22479 1.17435 0.81396 0.75321 0.54313 0.82584 0.91439 0.89396 0.22749 0.04565 0.18598 1.17435 0.81396 0.75293 0.53664 0.94339 0.78137 0.90983 0.16646 0.21448 0.08996 1.17452 0.81349 0.77984 0.31847 0.81331 0.94914 0.80645 0.23322 0.17215 0.21479 1.17437 0.81408 0.75637 0.50429 0.82184 0.91277 0.89345 0.20099 -0.00251 0.13452 1.17438 0.81410 0.75646 0.50817 0.93779 0.76975 0.91753 0.12142 0.21194 0.01663 1.17438 0.81409 0.75602 0.51040 0.81202 0.92044 0.89328 0.15476 0.06776 0.12707 1.17438 0.81410 0.75641 0.50801 0.91883 0.77208 0.93418 -0.04287 0.22769 0.16658 1.17438 0.81411 0.75553 0.52797 0.81289 0.93492 0.87759 0.16995 0.15390 0.04055 1.17438 0.81412 0.75637 0.52117 0.93916 0.77168 0.91328 0.10627 0.22273 0.02002 0.51953 0.26468 0.51827 0.28499 0.51888 0.27424 0.52024 0.26155 0.51841 0.26498 0.51872 0.28225 0.52087 0.27484 0.51777 0.24930 0.51754 0.25321 0.51931 0.28080 0.51935 0.28106 0.51757 0.24827 0.51706 0.25822 0.51560 0.27696 0.51554 0.27373 0.51550 0.27134 0.51569 0.26432 0.51866 0.24255 0.51911 0.23893 0.51851 0.23751 0.51913 0.24034 0.51994 0.24520 0.51987 0.24425 0.51974 0.24261 0.51993 0.24471 0.52006 0.24129 0.52000 0.24316 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.214393 -0.177243 0.021038 -0.012045 -0.440975 -0.426342 -0.373562 -0.338139 -0.366092 -0.721779 -0.700306 0.093147 0.179016 -0.014315 0.326400 0.364324 -0.389293 -0.387760 -0.377951 -0.383349 -0.275386 -0.210183 -0.228154 -0.230207 -0.229385 -0.261790 -0.239193 0.215788 0.196740 0.206879 0.218211 0.216612 0.199027 0.204286 0.232927 0.229252 0.199885 0.199598 0.234153 0.224723 0.207437 0.210730 0.213164 0.219993 0.238794 0.241962 0.243988 0.240532 0.234867 0.235877 0.237649 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0.81396 0.75431 0.56058 0.86277 0.92704 0.81688 0.20313 0.06202 0.20510 1.17440 0.81395 0.75463 0.56717 0.89026 0.89726 0.81714 0.07041 0.20885 0.18787 1.17457 0.81353 0.77971 0.35578 0.78936 0.93595 0.80269 0.22630 0.15032 0.21213 1.17441 0.81414 0.75539 0.52579 0.86302 0.92120 0.82358 0.15225 0.02048 0.16970 1.17441 0.81413 0.75539 0.53210 0.89255 0.89272 0.82239 0.02014 0.17781 0.15052 1.17441 0.81414 0.75517 0.52713 0.86545 0.91920 0.82249 0.14287 0.01876 0.18589 1.17441 0.81413 0.75514 0.52714 0.90118 0.87785 0.82874 0.09714 0.05659 0.19785 1.17444 0.81414 0.75728 0.54425 0.84806 0.94270 0.80491 0.08094 0.14231 0.12779 1.17444 0.81413 0.75804 0.54279 0.91303 0.87359 0.80768 0.14988 0.07361 0.12720 0.51409 0.26382 0.51344 0.29711 0.51377 0.28716 0.51589 0.27322 0.51249 0.26012 0.51314 0.29336 0.51506 0.28341 0.51406 0.25555 0.51137 0.25526 0.51404 0.29062 0.51403 0.29122 0.51244 0.26962 0.51248 0.26560 0.51081 0.27197 0.51089 0.27936 0.51085 0.27765 0.51130 0.27213 0.51554 0.23490 0.51434 0.22290 0.51480 0.22845 0.51446 0.22328 0.51554 0.25299 0.51506 0.24895 0.51551 0.25321 0.51536 0.25200 0.51540 0.25189 0.51519 0.24964 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264419 -0.221672 -0.017965 -0.017114 -0.425065 -0.413399 -0.366648 -0.331504 -0.355420 -0.724986 -0.697176 0.141339 -0.026081 0.262042 0.293692 0.283525 -0.386980 -0.373914 -0.380178 -0.381946 -0.240347 -0.219957 -0.232162 -0.225516 -0.230182 -0.236824 -0.234388 0.222091 0.189453 0.199066 0.210890 0.227386 0.193498 0.201522 0.230389 0.233376 0.195341 0.194745 0.217941 0.221919 0.217219 0.209750 0.211497 0.216572 0.249566 0.262762 0.256753 0.262254 0.231472 0.235983 0.231284 0.232637 0.232708 0.235171 0.00000 -4.79969782e-01 -1.31708326e+00 -1.34509157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2200 -3.3477 -0.3419 3.5794 -127.4236 -159.9180 -163.1018 2.6592 -0.1836 9.5597 22.7242 -9.7702 -12.9540 2.6592 -0.1836 9.5597 -199.9706 -33.9230 66.5336 -62.7680 51.0020 17.2538 -35.4428 23.8815 43.9258 4.7281 -16001.7861 -3550.7883 -919.1145 -1021.9647 329.8641 -686.1500 122.4698 77.1599 119.6043 -3281.1070 -2935.5839 -803.4044 32.1144 -65.9686 -240.2721 0 -1134.4079886 5.93E-9 3.722E-5 16.8948948,-7.2638956,-9.6309992,1.9770471,-0.1364679,7.1074051 C01 [X(C24H27N1O2)] -0.4799698 -1.3170833 -0.1345092 @ 0.000162941 -0.000020948 0.000022649 0.000023757 0.000008097 0.000047939 0.000013067 -0.000024171 0.000004494 0.000003360 0.000017100 0.000030598 0.000015027 0.000003501 -0.000028557 -0.000011437 0.000031687 -0.000062538 0.000011768 0.000018466 0.000021318 -0.000135804 0.000071442 -0.000027523 -0.000013277 -0.000035389 -0.000021367 0.000025230 -0.000053318 0.000033428 -0.000008998 0.000023170 0.000010625 -0.000145071 -0.000047316 -0.000094727 0.000164350 0.000015965 0.000105108 -0.000094694 0.000043430 -0.000062074 -0.000014909 -0.000072496 0.000088279 0.000106500 -0.000013803 0.000032303 -0.000003663 0.000025599 -0.000031195 0.000012641 -0.000027989 0.000020343 -0.000010819 0.000034276 -0.000010162 -0.000093726 -0.000020860 -0.000056862 -0.000064558 0.000037570 -0.000008857 -0.000009352 -0.000013754 -0.000004777 -0.000048999 0.000015486 -0.000006342 0.000011349 -0.000020228 0.000019119 0.000039104 -0.000032799 0.000014056 -0.000000420 0.000003428 -0.000008964 -0.000001433 0.000042753 0.000020009 0.000021565 -0.000004795 -0.000006432 -0.000007450 0.000000280 -0.000002900 0.000006121 -0.000029793 -0.000010191 0.000014929 -0.000005305 0.000008553 0.000002307 -0.000003922 0.000005768 0.000001573 -0.000009076 -0.000010163 -0.000023855 0.000007871 0.000003796 -0.000015736 -0.000027064 0.000014812 0.000019314 -0.000007221 -0.000008191 -0.000004591 0.000001552 0.000010105 -0.000006001 -0.000003115 0.000002253 0.000016053 0.000003679 -0.000052953 0.000008204 0.000015159 0.000000997 -0.000006799 0.000006985 0.000009652 0.000015889 0.000002765 -0.000018074 0.000001714 -0.000002363 -0.000007491 -0.000007112 0.000008090 -0.000008650 0.000013911 0.000017717 0.000008298 0.000007026 0.000017721 -0.000005493 0.000001826 0.000008696 -0.000007105 -0.000001532 0.000006314 0.000005925 -0.000004773 -0.000004352 0.000005178 0.000011392 -0.000000919 0.000010873 0.000004679 -0.000001571 -0.000001847 0.000000882 -0.000000263 -0.000002222 0.000000012 -0.000003827 0.000000157 -0.000001480 -0.000002145 0.000009019 334.26229999999975 AuxInfo=1/0/N:11,10,9,6,7,26,27,22,24,23,25,5,17,19,18,20,21,8,4,15,16,13,14,12,3,2,1/E:(6,7)(8,9,10,11)(13,14,15,16)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:54OO1N1CCCCCCCCC3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1s2;s12;s13;s14;s14;s15;s16;s15;s16;s3s13;s17;s18;s19;s20;s22s24;s23s25;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000022571 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C24H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.26229999999975 0 1 AuxInfo=1/0/N:11,10,9,6,7,26,27,22,24,23,25,5,17,19,18,20,21,8,4,15,16,13,14,12,3,2,1/E:(6,7)(8,9,10,11)(13,14,15,16)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:54OO1N1CCCCCCCCC3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1s2;s12;s13;s14;s14;s15;s16;s15;s16;s3s13;s17;s18;s19;s20;s22s24;s23s25;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6758.inp" -scrdir="/scratch/" chk=000022571-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000022571 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 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000384 0.000082 0.092826 0.023492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.043798e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2272.1891291272 324 756 324 97 97 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 54 54 54 1.00e+00 60 F C24H27NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.26229999999975 AuxInfo=1/0/N:11,10,9,6,7,26,27,22,24,23,25,5,17,19,18,20,21,8,4,15,16,13,14,12,3,2,1/E:(6,7)(8,9,10,11)(13,14,15,16)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.2,20.3,21.3,22.3,23.3,24.3,25.1,26.1/rA:54OO1N1CCCCCCCCC3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s1s4;s7;s6;s9;s1s2;s12;s13;s14;s14;s15;s16;s15;s16;s3s13;s17;s18;s19;s20;s22s24;s23s25;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s17;s18;s19;s20;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3313560 0.0793388 0.0683367 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= 23436 NPrTT= 118989 LenC2= 18239 LenP2D= 54948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 8.31D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 301 301 301 301 301 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1133.89472698570 -1134.04799218077 -0.153265195071 -1134.07399503441 -0.026002853633 -1133.48028578252 0.593709251882 -1134.36716068606 -0.886874903541 -1134.39502124352 -0.027860557460 -1134.40644255423 -0.011421310704 -1134.40767522691 -0.001232672680 -1134.40777733855 -0.000102111646 -1134.40779973415 -0.000022395595 -1134.40791106064 -0.000111326487 -1134.40791096029 0.000000100348 -1134.40791163603 -0.000000675745 -1134.40791198118 -0.000000345144 -1134.40791208661 -0.000000105437 -1134.40791209136 -0.000000004751 -1134.40791209233 -0.000000000970 -1134.40791209243 -0.000000000094 -1134.40791209241 0.000000000016 -1134.40791209247 -0.000000000054 -1134.40791209 20 1.128423584410e+03 -7.182236541173e+03 2.647215915544e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1403540137. IVT= 338662 IEndB= 338662 NGot= 4160749568 MDV= 2774373332 LenX= 2774373332 LenY= 2774267915 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 4160748700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1403217454. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52650 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 7.96D+02 2.00D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 2.87D+02 2.81D+00. 162 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 1.32D+00 1.24D-01. 162 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 8.13D-04 1.75D-03. 96 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 1.50D-07 5.81D-05. 8 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 2.26D-11 8.45D-07. 2 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 4.70D-15 5.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 754 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 371.583 0.671 311.711 -6.153 6.548 186.648 605.354 -34.816 630.781 -5.924 11.675 351.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5403.900S 2017-04-30T13:31:09.000+02:00 -18.80594 -18.76109 -14.00729 -10.03567 -9.95993 -9.95753 -9.94930 -9.94476 -9.93589 -9.93337 -9.92324 -9.92226 -9.92145 -9.92073 -9.92051 -9.92018 -9.91963 -9.91946 -9.91821 -9.91809 -9.90407 -9.89256 -9.88930 -9.88835 -9.88729 -9.88200 -9.87960 -1.00872 -0.93137 -0.83097 -0.80782 -0.78770 -0.76104 -0.74485 -0.70971 -0.70027 -0.69182 -0.68785 -0.68553 -0.66270 -0.64800 -0.61522 -0.58767 -0.56692 -0.56286 -0.56020 -0.55308 -0.53400 -0.52590 -0.51372 -0.49229 -0.48843 -0.47563 -0.46497 -0.44409 -0.43708 -0.42603 -0.42085 -0.41616 -0.41060 -0.40361 -0.39669 -0.39445 -0.38947 -0.38759 -0.38562 -0.38008 -0.37592 -0.35820 -0.35679 -0.34854 -0.34356 -0.34169 -0.33903 -0.33038 -0.32745 -0.32038 -0.31988 -0.31294 -0.31284 -0.31068 -0.30727 -0.29638 -0.29389 -0.29169 -0.28903 -0.28057 -0.27379 -0.27129 -0.27066 -0.26807 -0.25538 -0.24639 -0.24032 -0.23632 -0.22594 -0.21535 -0.11894 -0.05723 -0.05612 -0.04300 -0.04020 -0.01768 -0.00428 0.04851 0.06752 0.06880 0.08024 0.08515 0.08732 0.09020 0.09551 0.10273 0.10525 0.11419 0.12003 0.12084 0.12226 0.12667 0.12868 0.13161 0.13245 0.13721 0.13815 0.14342 0.14572 0.14967 0.15164 0.15640 0.15951 0.16593 0.17055 0.17764 0.18206 0.18282 0.18671 0.19160 0.19298 0.19607 0.19993 0.20282 0.20611 0.20723 0.21208 0.21786 0.22285 0.22422 0.22577 0.23239 0.24221 0.24559 0.25024 0.25667 0.25822 0.26317 0.26679 0.27650 0.27801 0.27887 0.28376 0.29101 0.29465 0.29745 0.30129 0.30196 0.30636 0.30985 0.31212 0.32155 0.32955 0.33192 0.33470 0.33942 0.34236 0.34716 0.34807 0.35655 0.35792 0.36305 0.36495 0.36637 0.37723 0.37917 0.38210 0.38771 0.39390 0.39422 0.39763 0.40120 0.40449 0.41119 0.41387 0.42209 0.42512 0.43298 0.43464 0.43769 0.44096 0.44450 0.45190 0.46081 0.46631 0.47354 0.48252 0.48740 0.48891 0.49070 0.49801 0.50569 0.51400 0.52597 0.52810 0.54301 0.54648 0.55613 0.55947 0.57430 0.57661 0.59182 0.60074 0.60180 0.60546 0.61542 0.61922 0.62359 0.64316 0.64809 0.66050 0.66670 0.68041 0.68803 0.70240 0.70916 0.71394 0.76155 0.78842 0.80120 0.80985 0.82512 0.83988 0.85108 0.86143 0.86444 0.89433 0.89964 0.90452 0.91726 0.91978 0.92971 0.93681 0.94021 0.95387 0.96292 0.97117 0.97794 0.98402 0.98516 1.00504 1.01450 1.02776 1.03339 1.03832 1.04608 1.06940 1.08132 1.08861 1.09207 1.10501 1.10615 1.11437 1.12110 1.12748 1.13425 1.14362 1.15388 1.16749 1.17727 1.18749 1.19264 1.20276 1.20885 1.21508 1.22191 1.26803 1.27681 1.30345 1.31338 1.35004 1.35395 1.36430 1.38131 1.40136 1.49837 1.50323 1.51464 1.70807 1.79765 22.25702 22.40544 22.45992 22.47398 22.53785 22.54295 22.54849 22.55089 22.57733 22.58998 22.59205 22.61257 22.63680 22.64617 22.64763 22.65985 22.66981 22.67304 22.67808 22.67958 22.69184 22.75886 22.76429 22.76628 31.50197 41.51622 41.57464 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 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 C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.264244 -0.221502 -0.018007 -0.016565 -0.424996 -0.413178 -0.366676 -0.331735 -0.355445 -0.725054 -0.697183 0.140905 -0.026073 0.262108 0.293602 0.283525 -0.386937 -0.374066 -0.380199 -0.381869 -0.240317 -0.219915 -0.232188 -0.225444 -0.230245 -0.236827 -0.234382 0.221981 0.189428 0.198995 0.210791 0.227339 0.193476 0.201477 0.230365 0.233423 0.195339 0.194752 0.217956 0.221867 0.217218 0.209753 0.211501 0.216575 0.249616 0.262761 0.256766 0.262248 0.231467 0.235998 0.231253 0.232687 0.232716 0.235157 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C C C C C C C C C C C C C C C C C C -0.264244 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -29.2293 4.6349 21.0111 24.3455 41.2841 45.5178 53.2783 64.0417 69.5285 73.3144 79.2738 97.4191 110.6727 120.8580 130.2779 157.4980 159.8979 187.7339 203.2288 226.7232 232.3531 237.3566 257.7646 266.7443 275.2318 290.2949 295.6911 304.2313 353.4733 401.5346 406.6937 411.3995 448.0417 458.0982 482.8082 501.0427 504.3329 527.1853 560.9378 605.6442 614.0775 615.3740 658.8752 661.8775 699.9967 701.8158 725.3329 731.3564 743.9508 761.3891 767.0336 772.1111 791.1049 803.1286 843.5278 853.2222 857.2247 888.7130 903.8176 910.2939 924.1045 937.7521 942.0416 959.7424 975.1941 982.0392 983.8831 988.8036 989.2788 996.6969 999.9092 1001.7806 1023.9872 1026.7819 1029.8798 1037.8074 1075.4727 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