Gaussian 09 GINC-KIMIK2031 CBGUSER 000227173 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 352.2576999999998 0 1 AuxInfo=1/0/N:27,28,25,26,21,23,22,24,15,17,16,18,11,12,7,8,19,20,13,14,6,9,10,4,5,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2,25.2,26.1,27.1/rA:54OO1O1N2N2CCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s5s6;s4;s5;s9;s10;s9;s10;s13;s14;s13;s14;s2s11;s3s12;s15;s16;s17;s18;s21s23;s22s24;s19;s20;s6;s7;s7;s8;s8;s11;s11;s12;s12;s1;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7151.inp" -scrdir="/scratch/" chk=000227173.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000227173 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28 6 38 19 20 7 9 8 10 7 8 29 30 31 32 33 11 13 12 14 19 34 35 20 36 37 15 17 16 18 21 39 22 40 23 41 24 42 27 28 25 43 26 44 25 45 26 46 47 48 49 50 51 52 53 54 1.4272 0.9723 1.2301 1.2301 1.4529 1.2915 1.4664 1.2847 1.5276 1.5271 1.0966 1.0938 1.0961 1.0973 1.0966 1.5234 1.4963 1.5235 1.4963 1.5153 1.0942 1.0963 1.5154 1.0934 1.096 1.395 1.3949 1.3951 1.395 1.3949 1.0868 1.3948 1.0867 1.3948 1.085 1.3948 1.085 1.5059 1.5058 1.3949 1.0861 1.3949 1.0861 1.3948 1.0862 1.3948 1.086 1.0861 1.0861 1.0927 1.0927 1.0936 1.0927 1.0928 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 1 1 1 7 7 8 4 4 4 6 6 30 5 5 5 6 6 32 4 4 11 5 5 12 9 9 9 19 19 34 10 10 10 20 20 36 9 9 15 10 10 16 13 13 21 14 14 22 13 13 23 14 14 24 2 2 11 3 3 12 15 15 25 16 16 26 17 17 25 18 18 26 21 21 23 22 22 24 19 19 19 49 49 50 20 20 20 52 52 53 1 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 27 27 27 27 27 27 28 28 28 28 28 28 38 9 10 7 8 29 8 29 29 6 30 31 30 31 31 6 32 33 32 33 33 11 13 13 12 14 14 19 34 35 34 35 35 20 36 37 36 37 37 15 17 17 16 18 18 21 39 39 22 40 40 23 41 41 24 42 42 11 27 27 12 28 28 25 43 43 26 44 44 25 45 45 26 46 46 23 47 47 24 48 48 49 50 51 50 51 51 52 53 54 53 54 54 107.6112 120.0866 119.5698 109.7161 108.4182 107.4531 112.9088 108.4017 109.8022 108.9746 113.7682 108.4437 108.163 109.1609 108.2542 110.4302 110.0552 111.349 107.8342 110.1144 106.9366 123.8735 118.057 118.0692 124.393 117.5448 118.062 114.4254 110.1163 109.0804 109.2995 107.7215 105.8181 114.4221 110.1749 109.2323 108.5711 107.9526 106.1417 120.0043 120.0006 119.9951 120.003 120.0043 119.9927 119.9973 121.3198 118.6813 119.995 121.3478 118.6558 120.0098 122.1806 117.8065 120.0076 122.17 117.8195 122.5701 121.1434 116.2862 122.5687 121.152 116.2791 119.9974 120.0195 119.983 120.0003 120.0132 119.9864 119.9924 120.0333 119.9741 119.9939 120.0272 119.9787 120.0079 119.9996 119.9925 120.0105 119.9949 119.9946 109.5585 109.5823 109.6784 110.2774 108.842 108.8848 109.5696 109.5745 109.7118 110.2458 108.886 108.836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 38 38 9 9 9 7 7 10 10 10 8 8 1 1 1 8 8 8 29 29 29 1 1 1 7 7 7 29 29 29 4 4 4 13 13 13 4 4 11 11 5 5 5 14 14 14 5 5 12 12 9 9 34 34 35 35 10 10 36 36 37 37 9 9 17 17 9 9 15 15 10 10 18 18 10 10 16 16 13 13 39 39 14 14 40 40 13 13 41 41 14 14 42 42 2 2 2 11 11 11 3 3 3 12 12 12 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 46 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 7 7 7 9 9 8 8 8 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 7 8 29 6 30 31 11 13 6 32 33 12 14 4 30 31 4 30 31 4 30 31 5 32 33 5 32 33 5 32 33 19 34 35 19 34 35 15 17 15 17 20 36 37 20 36 37 16 18 16 18 2 27 2 27 2 27 3 28 3 28 3 28 21 39 21 39 23 41 23 41 22 40 22 40 24 42 24 42 25 43 25 43 26 44 26 44 25 45 25 45 26 46 26 46 49 50 51 49 50 51 52 53 54 52 53 54 23 47 23 47 24 48 24 48 21 47 21 47 22 48 22 48 -176.8426 59.4349 -59.1848 -151.0717 -30.3011 90.2074 -0.0489 -179.8616 -178.3379 62.7215 -55.6806 -0.053 -179.862 -62.0012 173.8499 56.2698 59.0504 -65.0985 177.3215 -179.066 56.7851 -60.7949 -179.0187 -58.7367 57.6048 59.1953 179.4773 -64.1812 -61.8965 58.3856 174.727 88.3158 -35.2517 -150.9646 -91.8715 144.561 28.8482 29.7961 -150.1721 -150.0277 30.0041 88.3129 -34.3358 -150.5596 -91.879 145.4723 29.2485 29.7911 -150.1669 -150.0303 30.0117 2.2299 -177.5966 126.2347 -53.5918 -119.2394 60.9341 2.2363 -177.5957 125.7507 -54.0814 -119.5944 60.5736 -179.9815 0.4763 -0.0132 -179.5554 179.9868 0.6328 0.0186 -179.3355 -179.9757 0.4614 -0.0177 -179.5806 179.9818 0.6111 0.0238 -179.347 0.0053 -179.8982 179.5595 -0.344 0.0043 -179.9199 179.5789 -0.3452 -0.0161 -179.86 179.3658 -0.4781 -0.0165 -179.8604 179.3812 -0.4627 -119.0157 119.87 0.3937 60.8135 -60.3008 -179.7771 -118.5896 120.3331 0.9009 61.245 -59.8324 -179.2645 -0.0028 179.984 179.9007 -0.1124 0.003 179.9785 179.9272 -0.0973 0.0082 -179.9787 179.8522 -0.1346 0.0032 -179.9724 179.8471 -0.1284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 324 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= 24310 NPrTT= 123922 LenC2= 20888 LenP2D= 63166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 8.48D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00143 0.00257 0.00346 0.00361 0.00510 0.00639 0.00724 0.01062 0.01190 0.01268 0.01353 0.01501 0.01829 0.01912 0.02093 0.02133 0.02151 0.02154 0.02155 0.02156 0.02157 0.02157 0.02158 0.02158 0.02159 0.02162 0.02166 0.02221 0.02253 0.02353 0.02395 0.02845 0.02985 0.03142 0.04376 0.04570 0.05035 0.05203 0.05441 0.05632 0.05919 0.06089 0.06168 0.06287 0.06441 0.06903 0.07133 0.07263 0.07329 0.07424 0.08372 0.09599 0.10308 0.10833 0.11436 0.13373 0.13637 0.14260 0.14434 0.14551 0.15168 0.15736 0.15840 0.15957 0.15990 0.16000 0.16000 0.16002 0.16003 0.16008 0.16016 0.16039 0.16072 0.16199 0.16299 0.16422 0.17385 0.21829 0.21977 0.22000 0.22003 0.22082 0.22433 0.22825 0.23208 0.23383 0.23633 0.24637 0.24845 0.24932 0.25132 0.25553 0.25869 0.26671 0.27081 0.27376 0.28245 0.29354 0.29833 0.30430 0.30931 0.31056 0.31814 0.31981 0.32832 0.33163 0.33657 0.33765 0.33984 0.34064 0.34134 0.34188 0.34283 0.34361 0.34378 0.34414 0.34423 0.34496 0.34522 0.34608 0.34721 0.34856 0.35095 0.35215 0.35259 0.35266 0.35269 0.35275 0.35277 0.35302 0.35495 0.35550 0.36909 0.38310 0.40530 0.41428 0.42225 0.42341 0.42650 0.43111 0.45885 0.46328 0.46444 0.46459 0.46511 0.46585 0.46634 0.48385 0.52687 0.55112 0.66051 0.73179 0.78760 0.89024 0.90876 RFO step: Lambda=-1.06108947D-08. 1 2 0.00119227 0.00000058 0.00000045 0.00000001 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 A42 A43 A44 A45 A46 A47 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2.10179 2.08572 2.09566 2.08514 2.09932 2.09868 2.08626 2.09858 2.09835 1.91726 1.93400 1.92396 1.86469 1.90637 1.91652 1.95163 1.91725 1.92109 1.85640 1.92335 1.89225 -3.10682 1.02076 -1.07551 1.68671 -2.55661 -0.46193 -0.05118 3.09245 -2.93920 1.27990 -0.83459 0.01428 -3.11777 -1.18003 3.05212 1.03563 0.95539 -1.09564 -3.11213 3.03613 0.98509 -1.03139 -3.01470 -0.93895 1.10159 1.18175 -3.02568 -0.98514 -0.89298 1.18277 -3.05987 1.96678 -0.17823 -2.20064 -1.17683 2.96134 0.93893 -0.20133 2.95355 2.94212 -0.18619 1.81177 -0.28856 -2.36216 -1.33936 2.84350 0.76990 0.07568 -3.06618 -3.05698 0.08434 2.13817 -1.01305 -2.00205 1.12991 0.00797 3.13993 1.93340 -1.22131 -2.24003 0.88844 -0.19895 2.92952 3.14016 -0.01725 -0.01426 3.11152 -3.13767 0.01108 0.01705 -3.11738 3.13837 -0.00139 -0.00297 3.14046 -3.14062 0.02381 0.00070 -3.11805 0.00146 3.13454 -3.12381 0.00928 0.00209 -3.13834 -3.14140 0.00136 -0.00714 3.14029 3.12744 -0.00831 0.00244 -3.13514 3.12163 -0.01595 -2.00925 2.21759 0.09234 1.14205 -0.91430 -3.03954 -2.33751 1.88877 -0.19356 0.81745 -1.23946 2.96139 0.00878 3.14063 -3.12430 0.00755 0.00108 -3.14118 3.14150 -0.00075 -0.00595 -3.13781 3.12976 -0.00209 -0.00334 3.13892 3.13422 -0.00671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000004 0.006392 0.001192 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.584462e-08 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 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 26 27 27 27 28 28 28 6 38 19 20 7 9 8 10 7 8 29 30 31 32 33 11 13 12 14 19 34 35 20 36 37 15 17 16 18 21 39 22 40 23 41 24 42 27 28 25 43 26 44 25 45 26 46 47 48 49 50 51 52 53 54 1.4745 0.9904 1.2597 1.2592 1.4736 1.3125 1.474 1.3108 1.5429 1.5453 1.1109 1.1055 1.1108 1.1142 1.1078 1.5385 1.5022 1.5415 1.4993 1.5377 1.1034 1.1031 1.5468 1.105 1.1024 1.4237 1.4228 1.4243 1.4227 1.4077 1.0937 1.4073 1.094 1.4128 1.094 1.4128 1.0944 1.5224 1.5176 1.4167 1.0959 1.4171 1.0959 1.4126 1.0955 1.4125 1.0955 1.0958 1.0959 1.1068 1.1066 1.1006 1.1053 1.1082 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 1 1 1 7 7 8 4 4 4 6 6 30 5 5 5 6 6 32 4 4 11 5 5 12 9 9 9 19 19 34 10 10 10 20 20 36 9 9 15 10 10 16 13 13 21 14 14 22 13 13 23 14 14 24 2 2 11 3 3 12 15 15 25 16 16 26 17 17 25 18 18 26 21 21 23 22 22 24 19 19 19 49 49 50 20 20 20 52 52 53 1 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 27 27 27 27 27 27 28 28 28 28 28 28 38 9 10 7 8 29 8 29 29 6 30 31 30 31 31 6 32 33 32 33 33 11 13 13 12 14 14 19 34 35 34 35 35 20 36 37 36 37 37 15 17 17 16 18 18 21 39 39 22 40 40 23 41 41 24 42 42 11 27 27 12 28 28 25 43 43 26 44 44 25 45 45 26 46 46 23 47 47 24 48 48 49 50 51 50 51 51 52 53 54 53 54 54 109.519 122.7841 122.726 106.3196 111.2429 110.5709 113.076 107.4927 108.0863 112.8219 107.429 114.4024 106.341 107.3495 108.1162 107.9438 109.7162 114.1861 108.6707 108.3832 107.8191 125.3803 117.7446 116.875 124.1932 118.0144 117.7902 114.3015 109.1938 109.4645 109.4019 107.9619 106.2018 113.1587 109.0476 110.2087 108.0965 107.8563 108.3449 119.6782 121.9029 118.4146 119.4049 121.9415 118.6536 120.9476 117.9051 121.1409 120.7624 117.9468 121.2908 120.5716 120.7672 118.6599 120.4277 120.7429 118.8168 121.2504 122.0 116.7472 120.7148 122.4068 116.874 120.169 119.8716 119.9576 120.198 119.8603 119.9417 120.4191 119.5232 120.0568 120.424 119.503 120.0726 119.4702 120.2822 120.2453 119.5339 120.2399 120.2262 109.8455 110.8182 110.2337 106.8382 109.2218 109.8128 111.8209 109.85 110.0687 106.363 110.2026 108.4172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 38 38 9 9 9 7 7 10 10 10 8 8 1 1 1 8 8 8 29 29 29 1 1 1 7 7 7 29 29 29 4 4 4 13 13 13 4 4 11 11 5 5 5 14 14 14 5 5 12 12 9 9 34 34 35 35 10 10 36 36 37 37 9 9 17 17 9 9 15 15 10 10 18 18 10 10 16 16 13 13 39 39 14 14 40 40 13 13 41 41 14 14 42 42 2 2 2 11 11 11 3 3 3 12 12 12 15 15 43 43 16 16 44 44 17 17 45 45 18 18 46 1 1 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 7 7 7 9 9 8 8 8 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 27 27 28 28 28 28 28 28 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 7 8 29 6 30 31 11 13 6 32 33 12 14 4 30 31 4 30 31 4 30 31 5 32 33 5 32 33 5 32 33 19 34 35 19 34 35 15 17 15 17 20 36 37 20 36 37 16 18 16 18 2 27 2 27 2 27 3 28 3 28 3 28 21 39 21 39 23 41 23 41 22 40 22 40 24 42 24 42 25 43 25 43 26 44 26 44 25 45 25 45 26 46 26 46 49 50 51 49 50 51 52 53 54 52 53 54 23 47 23 47 24 48 24 48 21 47 21 47 22 48 22 -178.0057 58.49 -61.6197 96.653 -146.4719 -26.4518 -2.9257 177.1944 -168.4002 73.3378 -47.8138 0.8191 -178.6331 -67.586 174.8962 59.3602 54.7654 -62.7523 -178.2884 173.9801 56.4623 -59.0737 -172.73 -53.8002 63.1155 67.7111 -173.3591 -56.4434 -51.1605 67.7693 -175.315 112.7074 -10.1899 -126.0633 -67.4118 169.691 53.8175 -11.5152 169.243 168.5946 -10.6472 103.8093 -16.5283 -135.3377 -76.7374 162.925 44.1156 4.3261 -175.6886 -175.1616 4.8237 122.5399 -58.0086 -114.6757 64.7757 0.4846 179.936 110.7918 -69.9606 -128.3304 50.9172 -11.3848 167.8629 179.9153 -0.9922 -0.8166 178.276 -179.7735 0.6373 0.9755 -178.6137 179.8167 -0.0789 -0.1691 179.9353 -179.9457 1.361 0.0397 -178.6536 0.0842 179.5972 -178.9788 0.5341 0.1193 -179.8141 -179.9886 0.078 -0.4073 179.9256 179.1905 -0.4766 0.14 -179.6307 178.8582 -0.9125 -115.0356 127.144 5.3666 65.5174 -52.303 -174.0804 -133.9656 108.1829 -11.1242 46.8005 -71.0509 169.642 0.5026 179.9449 -179.0098 0.4324 0.0619 -179.9761 179.9952 -0.0427 -0.342 -179.7845 179.3233 -0.1192 -0.191 179.8469 179.5784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.2576999999998 AuxInfo=1/0/N:27,28,25,26,21,23,22,24,15,17,16,18,11,12,7,8,19,20,13,14,6,9,10,4,5,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2,25.2,26.1,27.1/rA:54OO1O1N2N2CCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s5s6;s4;s5;s9;s10;s9;s10;s13;s14;s13;s14;s2s11;s3s12;s15;s16;s17;s18;s21s23;s22s24;s19;s20;s6;s7;s7;s8;s8;s11;s11;s12;s12;s1;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2280651 0.1201457 0.1171362 -9.98949 -9.98226 -9.93986 -9.93636 -9.93285 -9.91032 -9.90878 -9.90433 -9.90337 -9.90313 -9.89692 -9.89677 -9.89641 -9.89605 -9.89565 -9.89537 -9.89262 -9.89076 -9.89027 -9.88968 -9.88913 -9.88831 -9.88468 -0.96741 -0.96092 -0.93651 -0.84970 -0.84067 -0.77888 -0.77235 -0.72184 -0.71291 -0.69768 -0.68628 -0.67486 -0.66913 -0.66526 -0.65556 -0.64928 -0.62398 -0.56709 -0.55098 -0.54143 -0.53551 -0.52156 -0.50159 -0.49342 -0.47802 -0.47302 -0.46769 -0.44772 -0.43694 -0.43407 -0.42717 -0.42430 -0.42278 -0.41501 -0.41296 -0.40676 -0.39863 -0.39334 -0.38987 -0.38428 -0.38172 -0.37967 -0.36997 -0.36335 -0.36257 -0.35850 -0.35312 -0.34859 -0.34338 -0.34165 -0.34043 -0.33189 -0.32742 -0.32558 -0.31916 -0.31256 -0.30669 -0.29697 -0.29639 -0.28973 -0.28698 -0.26872 -0.26147 -0.25332 -0.22273 -0.21584 -0.21105 -0.20952 -0.20280 -0.19878 -0.19293 -0.19084 -0.17538 -0.06027 -0.05794 -0.05338 -0.05129 -0.02762 -0.02068 0.00554 0.01239 0.05239 0.06876 0.07576 0.09912 0.10424 0.10983 0.11438 0.11643 0.11946 0.12370 0.12760 0.13186 0.13326 0.13748 0.14022 0.14170 0.14452 0.14778 0.14957 0.15373 0.15541 0.16132 0.16648 0.16841 0.17122 0.17406 0.17506 0.18011 0.18147 0.18438 0.18698 0.19575 0.19754 0.21328 0.21423 0.21794 0.22008 0.22336 0.23232 0.23451 0.23808 0.24256 0.24793 0.25106 0.25168 0.25842 0.26271 0.26432 0.27088 0.27623 0.28017 0.28733 0.29169 0.29268 0.29482 0.30687 0.30906 0.31547 0.32703 0.32860 0.33611 0.33787 0.34151 0.34506 0.35039 0.35407 0.36241 0.36616 0.36707 0.36925 0.37754 0.38200 0.38485 0.38698 0.39194 0.39601 0.40153 0.40700 0.41109 0.41421 0.41889 0.42433 0.42660 0.42719 0.42893 0.43144 0.43544 0.44398 0.44637 0.44846 0.44968 0.45796 0.46321 0.47180 0.47299 0.47883 0.49004 0.49408 0.50687 0.51137 0.51707 0.52978 0.53366 0.53490 0.54493 0.54931 0.56145 0.56868 0.57828 0.59255 0.60527 0.61010 0.61787 0.62202 0.62669 0.63758 0.65103 0.66218 0.66736 0.67498 0.67969 0.68323 0.69285 0.70259 0.70418 0.71479 0.72643 0.74893 0.76210 0.76466 0.77580 0.78906 0.80009 0.80748 0.81715 0.83468 0.84458 0.85731 0.86705 0.88421 0.88900 0.89361 0.91289 0.91657 0.92418 0.93678 0.94286 0.96584 0.97096 0.97597 0.97829 0.98779 0.99386 1.01025 1.01564 1.01747 1.02102 1.03701 1.05421 1.05807 1.06902 1.07408 1.07633 1.08928 1.10931 1.11244 1.12295 1.13030 1.14597 1.14842 1.15401 1.17153 1.18540 1.18823 1.20795 1.22630 1.23814 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0.00323 0.04941 -0.08245 -0.06080 -0.01321 -0.07229 -0.04698 -0.04733 -0.00122 0.06327 -0.03134 0.04104 0.00915 -0.00272 -0.00362 0.01437 -0.00955 0.00271 0.00354 0.01964 0.02459 0.00131 0.00396 -0.00005 -0.00789 -0.00140 0.00287 -0.02694 -0.01448 -0.01366 -0.00496 -0.03114 -0.00310 0.00104 -0.00998 0.00332 0.00122 0.01538 0.00134 0.04849 -0.38142 0.03864 -0.55603 -0.09207 -0.01162 0.20958 0.00322 0.17737 -0.80808 0.18026 -0.01021 -0.59521 -0.10618 0.44417 0.40558 -0.13001 0.01260 0.14474 -0.32225 -0.16036 -0.07361 -0.26870 -0.04673 0.00081 -0.12748 0.02053 0.11890 0.33335 0.28287 -0.23956 -0.01364 -0.28049 -0.21727 -1.24521 -0.57616 0.14089 -0.13905 -0.06590 -0.11416 0.35166 0.53741 -0.14107 0.02101 0.03623 -0.07875 0.14232 0.15360 0.00979 0.45546 1.02670 0.21920 -0.30660 -0.27979 -0.01466 -0.20193 -0.18154 -0.09884 -0.33030 -0.50344 0.26820 -0.41504 -0.45806 -0.00231 -0.31442 0.20528 -0.44107 0.15503 -0.02673 -0.14248 0.11967 -0.11365 -0.15773 -0.08365 -0.07755 0.09664 0.11546 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-0.05921 0.03238 -0.00738 0.00079 -0.01347 -0.02757 -0.01854 -0.00222 0.00184 -0.08382 0.03522 -0.08656 -0.00263 0.05154 0.01268 0.00799 0.00836 -0.00809 -0.00081 0.01394 -0.00639 -0.00324 -0.00061 0.00264 -0.00476 0.00331 -0.02590 0.00607 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 2.7147 -0.3960 0.1338 2.7467 -162.6843 -139.9778 -149.9226 -7.6944 1.8317 10.4917 -11.8227 10.8838 0.9389 -7.6944 1.8317 10.4917 -8.1499 -25.5158 -13.5781 27.7035 29.6680 -45.5551 21.6562 5.8004 -4.0380 -4.1344 -8581.9873 -2897.0679 -2832.5156 306.7044 204.8997 -74.2589 -90.6996 5.1515 0.8487 -1914.8077 -1792.3883 -955.4470 2.0644 36.4276 -74.2650 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.2576999999998 AuxInfo=1/0/N:27,28,25,26,21,23,22,24,15,17,16,18,11,12,7,8,19,20,13,14,6,9,10,4,5,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2,25.2,26.1,27.1/rA:54OO1O1N2N2CCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s5s6;s4;s5;s9;s10;s9;s10;s13;s14;s13;s14;s2s11;s3s12;s15;s16;s17;s18;s21s23;s22s24;s19;s20;s6;s7;s7;s8;s8;s11;s11;s12;s12;s1;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2699235 0.0869238 0.0748718 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= 318 318 318 319 319 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 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= 24310 NPrTT= 123922 LenC2= 19805 LenP2D= 59598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 8.82D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 314 314 314 314 314 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1224.96867642142 -1224.94137997925 0.027296442178 -1225.35348151814 -0.412101538893 -1225.42592968692 -0.072448168778 -1225.52724449006 -0.101314803142 -1225.53159998828 -0.004355498218 -1225.53189708783 -0.000297099552 -1225.53200083985 -0.000103752020 -1225.53200609067 -0.000005250825 -1225.53251068354 -0.000504592866 -1225.53252061020 -0.000009926660 -1225.53251603059 0.000004579612 -1225.53252150861 -0.000005478016 -1225.53252167282 -0.000000164212 -1225.53252167816 -0.000000005339 -1225.53252167835 -0.000000000191 -1225.53252167845 -0.000000000100 -1225.53252167840 0.000000000050 -1225.53252168 18 1.221095348886e+03 -8.097365391768e+03 3.031315488101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 983040000 MDV= 982813883 LenX= 982813883 LenY= 982703218 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. 1.06804708e+00 -1.55798370e-01 5.26403429e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.029489504 -0.006641066 0.005691374 0.013017240 -0.018360756 -0.029691142 -0.018570528 0.032727240 0.004086984 -0.005300130 -0.009449902 -0.002769226 -0.008804869 -0.002646384 0.021871576 0.008484011 0.009435442 0.000299520 0.000080506 -0.008487701 -0.001899874 0.004768247 0.008552675 0.000163644 -0.005635391 0.008162133 -0.007007496 0.013783339 0.007936996 -0.014132201 -0.011845649 -0.001854386 -0.002198602 0.009343231 0.005044709 0.006292943 0.019085129 -0.000016711 0.020610932 -0.017611539 -0.021089015 -0.001740784 -0.009835980 -0.013489356 0.001637182 0.004642964 0.002882267 0.014815843 0.000196320 0.012533666 -0.005653304 0.004219094 0.001866392 -0.012324715 -0.001087930 0.011392022 0.015726715 0.004254775 -0.017681625 -0.005638229 -0.005648777 -0.007063217 0.000020063 0.002696078 0.002326389 0.008623481 0.000618310 0.007748059 -0.006468362 0.002122301 0.004073046 -0.008942098 -0.008907940 0.001789137 -0.010999091 0.009254570 0.010989555 -0.001657098 0.003314481 0.001498948 -0.002042593 -0.002083466 0.001245483 -0.002936111 0.012005202 0.005707698 0.005675489 0.009104174 0.003850817 0.000707181 -0.003001912 -0.002883832 0.008479220 0.005139434 -0.011315763 -0.000484332 -0.008875495 0.001221154 -0.002167462 0.001952639 0.000933838 0.007659557 -0.004420374 0.006057531 0.000562514 -0.002198539 -0.008835799 0.001648031 0.006163150 -0.002031766 -0.003982710 0.004560664 -0.016355778 -0.000913995 0.004939512 -0.002392448 0.005347578 -0.005178870 -0.005062757 0.002061502 0.006583513 0.002305483 0.002305489 -0.005559295 -0.003341018 -0.003497139 -0.004929331 -0.004583149 -0.000387667 0.003308338 0.001948444 0.005667102 0.000594310 0.004900022 -0.004381187 0.001261522 0.002938791 -0.005864739 -0.004815979 0.000770346 -0.005177146 0.004903506 0.005023811 -0.000498888 0.000229282 0.002686729 0.009326498 -0.004505346 0.007934688 0.004171058 0.004277431 0.000676064 -0.002559240 0.000326497 -0.009686999 -0.000140457 0.006717677 -0.005849138 -0.004548801 -0.003640604 0.001958991 -0.002746785 0.032727240 0.008541137 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1225.56977393262 -1225.56978762093 -0.000013688319 -1225.56978741801 0.000000202925 -1225.56978768871 -0.000000270697 -1225.56978770809 -0.000000019388 -1225.56978770964 -0.000000001543 -1225.56978770991 -0.000000000274 -1225.56978770998 -0.000000000069 -1225.56978771 8 1.219428620312e+03 -7.810145384476e+03 2.887440721531e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353314 IEndB= 353314 NGot= 983040000 MDV= 982813883 LenX= 982813883 LenY= 982703218 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 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22.702534 22.777525 22.780659 31.562072 31.578173 41.500292 41.527311 41.539604 29.118455 29.116909 29.116987 22.045664 22.045816 15.957520 15.957661 15.955913 15.959590 15.955959 15.956341 15.956346 15.954070 15.954024 15.953916 15.956050 15.956021 15.955669 15.955496 15.955384 15.954912 15.954823 15.954153 15.953729 15.954233 15.953823 15.954575 15.954122 2.641506 2.640696 2.505720 1.870184 1.881817 1.504509 1.512825 1.562883 1.578471 1.597351 1.565028 1.622049 1.604649 1.654598 1.493084 1.476822 1.556304 1.628017 1.533193 1.474351 1.463923 1.595922 1.526535 1.547988 1.351170 1.452489 1.211473 1.218427 1.285864 1.133185 1.313051 1.284962 1.236608 1.299170 1.320569 1.297421 1.386429 1.382548 1.380760 1.394629 1.267561 1.358206 1.198225 1.203000 1.565345 1.551015 1.372397 1.363335 1.219326 1.233236 1.286121 1.543559 1.577530 1.069403 1.108933 1.627471 1.610109 1.575705 1.530267 1.448776 1.499207 1.952190 1.303429 1.384043 2.209862 1.154738 1.145693 1.491399 1.380905 1.914256 2.023499 2.041141 2.099084 1.667093 1.637485 1.965692 1.994184 1.382370 1.396500 1.592966 1.623054 1.528456 1.247840 1.158666 1.227879 1.514986 1.367002 1.471144 1.378180 1.491148 1.308450 1.207111 1.206551 1.382748 1.362494 1.271866 1.203082 1.168873 1.273866 1.338550 1.197127 1.399404 1.262743 1.422258 1.370448 1.252098 1.211903 1.380098 1.322883 1.476107 1.514756 1.401874 1.117251 1.434629 1.371977 1.453802 1.491205 1.453432 1.515769 1.206240 1.206328 1.382573 1.302787 1.118178 1.391960 1.417060 1.693938 1.451390 1.426789 1.409897 1.619143 1.253231 1.371405 1.414399 1.442781 1.668762 1.443576 1.629738 1.691111 1.647170 1.789324 1.591424 1.597006 1.496129 1.779791 1.894011 1.627511 1.837431 1.948347 1.927550 1.808442 1.809596 1.799878 2.026449 1.529749 1.832822 1.753953 1.871540 1.965505 1.650509 1.923084 2.022163 1.943012 1.895903 2.205147 1.976082 1.737967 2.007632 2.188235 1.983453 1.927868 1.945844 2.069291 1.960462 2.066635 2.061827 2.214943 2.297339 2.110723 1.939627 1.974366 1.916473 1.873756 2.177007 2.347127 2.505965 2.541139 2.219521 2.475496 2.017602 2.342249 1.939955 2.045697 2.262548 2.205999 2.120489 2.377542 3.127607 2.649818 2.519251 2.177413 2.311727 2.445639 2.260363 2.219011 2.357799 2.220802 2.433734 2.390907 2.775464 2.407729 2.497472 2.469048 2.234672 2.394854 2.619473 2.640262 2.572610 2.483139 2.606484 2.546530 2.895536 2.666810 2.736808 2.930224 2.870237 2.892336 2.909873 2.799437 2.918684 2.825262 2.874059 2.909536 2.927482 2.965350 3.011332 2.755685 2.949566 2.804881 2.904293 2.961175 2.813577 2.846407 2.871275 2.803123 2.680734 2.746982 2.731292 2.647320 2.615691 2.662904 2.680732 2.844338 2.748173 2.783157 2.773281 2.635389 2.833346 2.833490 2.857473 2.870652 2.753030 2.890442 2.810886 2.827885 2.760872 3.089369 2.893642 2.871558 2.960460 2.971649 3.945515 4.048736 5.080900 5.071266 4.874232 57.413172 57.412152 57.408971 57.409734 57.413760 57.413395 57.410949 57.405761 57.405963 57.394650 57.393512 57.390967 57.385246 57.393283 57.392287 57.391636 57.392656 57.396463 57.397660 57.394713 57.397510 57.380636 57.381411 80.067940 80.067117 105.848550 105.844765 105.844301 1.219428620312D+03 PT41424.900S Mon Jan 8 07:57:21 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13230 0.85949 0.94335 0.91176 1.13716 0.96862 1.35738 0.39013 0.18308 0.53256 1.13252 0.85909 0.97732 0.87468 1.19039 1.16157 1.02494 0.35690 0.33749 0.24045 1.13252 0.85911 0.97884 0.86415 1.06594 1.06052 1.25059 0.30966 0.23200 0.39845 1.15973 0.83028 0.88199 0.76335 0.90922 1.10212 0.91656 0.15373 0.17148 0.10837 1.15972 0.83026 0.88091 0.75706 0.88646 0.97715 1.06477 0.08216 0.16958 0.21512 1.17440 0.81395 0.74580 0.54571 0.83676 0.80712 0.92001 0.09838 0.06343 0.11519 1.17422 0.81411 0.73541 0.65359 0.88929 0.91938 0.87532 0.16269 0.12151 0.12131 1.17427 0.81409 0.73562 0.66174 0.88889 0.85587 0.92679 0.16166 0.14053 0.16397 1.17444 0.81384 0.77095 0.38869 0.83018 0.88356 0.83515 0.10753 0.05895 0.05322 1.17443 0.81384 0.77096 0.38641 0.84014 0.84622 0.86671 0.04880 0.03647 0.12313 1.17417 0.81404 0.72415 0.69069 0.89970 0.90556 0.92414 0.15266 0.17481 0.23190 1.17417 0.81402 0.72455 0.69326 0.91813 0.92056 0.89145 0.19336 0.20616 0.11903 1.17434 0.81379 0.75774 0.43174 0.86628 0.89288 0.86182 0.00219 -0.12076 -0.05203 1.17434 0.81378 0.75803 0.43918 0.83914 0.84810 0.93255 0.07016 0.00781 -0.26622 1.17436 0.81396 0.75472 0.54016 0.86122 0.89045 0.87784 0.11264 0.19543 0.18051 1.17435 0.81395 0.75409 0.53897 0.83556 0.85000 0.94469 0.14763 0.15896 0.19298 1.17433 0.81396 0.75334 0.54289 0.87792 0.88984 0.87085 0.15631 0.18639 0.09263 1.17433 0.81395 0.75363 0.54451 0.84145 0.85769 0.93910 0.14285 0.13107 0.15871 1.17462 0.81390 0.79631 0.31946 0.84097 0.83462 0.79136 0.06918 0.05228 0.07054 1.17462 0.81391 0.79640 0.31790 0.77639 0.82783 0.86076 0.10085 0.04679 0.06654 1.17438 0.81410 0.75477 0.51099 0.87775 0.88583 0.86328 0.17131 0.13204 0.05568 1.17437 0.81410 0.75455 0.51106 0.84282 0.85032 0.93405 0.15553 0.11298 0.09180 1.17437 0.81407 0.75419 0.51081 0.86330 0.89017 0.87434 0.06605 0.15278 0.16443 1.17437 0.81407 0.75425 0.51245 0.83660 0.85368 0.93745 0.12834 0.13966 0.11241 1.17439 0.81412 0.75665 0.50987 0.87295 0.87702 0.87311 0.14886 0.04680 0.16726 1.17439 0.81412 0.75649 0.51218 0.84559 0.85761 0.92005 0.19575 0.19584 -0.02925 1.17416 0.81424 0.72906 0.69942 0.93091 0.89424 0.93306 0.20729 0.16904 0.21860 1.17416 0.81424 0.72912 0.69923 0.93841 0.92099 0.89946 0.21498 0.19992 0.17592 0.52474 0.27958 0.51764 0.26402 0.51456 0.24457 0.51991 0.28926 0.51085 0.20413 0.51275 0.21543 0.51006 0.22109 0.51256 0.23201 0.51005 0.22161 0.50234 0.16689 0.51553 0.20861 0.51693 0.21820 0.52256 0.24379 0.52263 0.24237 0.52119 0.24957 0.52132 0.24926 0.52123 0.25106 0.52113 0.24955 0.52121 0.24935 0.52100 0.24801 0.50948 0.25835 0.51023 0.25870 0.50766 0.22647 0.50919 0.25552 0.51000 0.25790 0.50796 0.22775 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 O N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.415847 -0.155348 -0.151797 0.003185 -0.023188 -0.120764 -0.466818 -0.523439 0.083474 0.092890 -0.691813 -0.654689 0.372004 0.383150 -0.401282 -0.411189 -0.358451 -0.357290 0.236752 0.218003 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-0.33685 -0.33164 -0.33004 -0.32160 -0.31614 -0.30942 -0.30378 -0.30042 -0.29980 -0.29650 -0.28584 -0.27661 -0.23763 -0.23076 -0.23061 -0.22186 -0.22000 -0.21720 -0.20919 -0.20437 -0.19519 -0.09229 -0.08525 -0.06885 -0.06391 -0.04050 -0.03993 -0.00665 -0.00388 0.02454 0.06408 0.06863 0.08546 0.09083 0.09700 0.09928 0.10171 0.10282 0.10710 0.11224 0.11549 0.12130 0.12381 0.12522 0.13098 0.13145 0.13435 0.13542 0.13815 0.14160 0.14528 0.14770 0.15008 0.15493 0.16013 0.16559 0.17031 0.17326 0.17611 0.18021 0.18437 0.18855 0.19061 0.19432 0.19996 0.20791 0.21177 0.21622 0.21818 0.22074 0.22357 0.23238 0.23770 0.24577 0.24751 0.24785 0.25346 0.26018 0.26921 0.27275 0.27638 0.27936 0.28295 0.28943 0.29331 0.29893 0.30925 0.31200 0.31575 0.32230 0.32747 0.33330 0.33604 0.33894 0.34125 0.34478 0.35329 0.35750 0.35954 0.36165 0.36573 0.37117 0.37336 0.37699 0.37932 0.38139 0.38579 0.38748 0.39481 0.39716 0.40329 0.40439 0.40916 0.41313 0.41496 0.41732 0.42606 0.43077 0.43552 0.43845 0.44076 0.44760 0.45286 0.46182 0.46565 0.47604 0.47665 0.48369 0.49414 0.49644 0.50013 0.50241 0.51779 0.52518 0.53125 0.53644 0.53965 0.55805 0.56752 0.57545 0.58260 0.59951 0.60212 0.60617 0.61079 0.62525 0.62808 0.63207 0.64606 0.65163 0.66691 0.67835 0.68376 0.69100 0.69731 0.71057 0.72159 0.72733 0.74235 0.74842 0.76587 0.77597 0.79360 0.80442 0.81060 0.81800 0.81870 0.83208 0.84637 0.87228 0.88164 0.88539 0.90146 0.91074 0.91638 0.92195 0.93888 0.94366 0.95352 0.96266 0.97910 0.98413 0.98931 0.99459 1.00479 1.00805 1.01396 1.02184 1.05481 1.06384 1.07103 1.07478 1.08790 1.09581 1.10969 1.11817 1.12768 1.13105 1.14195 1.15484 1.16000 1.18044 1.19353 1.21307 1.22366 1.23376 1.24451 1.26511 1.27826 1.29513 1.31106 1.31341 1.34126 1.35260 1.39237 1.42413 1.44729 1.49661 1.51272 1.55705 1.57412 1.66746 1.67204 1.72113 22.29929 22.31155 22.44328 22.45046 22.49557 22.52297 22.53111 22.55474 22.55869 22.60485 22.60956 22.61164 22.61732 22.62427 22.63944 22.64530 22.65024 22.68630 22.69113 22.70087 22.70253 22.77753 22.78066 31.56207 31.57817 41.50029 41.52731 41.53960 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85948 0.94210 0.92664 1.11172 1.07496 1.25145 0.39579 0.29866 0.46658 1.13255 0.85913 0.97868 0.86075 1.06374 1.34647 0.95277 0.22475 0.44141 0.34861 1.13255 0.85913 0.97872 0.86159 1.17491 1.07059 1.11790 0.37760 0.37415 0.25610 1.15972 0.83032 0.87318 0.78559 0.95181 0.85760 1.10834 -0.03885 0.29053 0.25443 1.15972 0.83032 0.87645 0.75993 0.94230 0.99418 0.98291 0.07270 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0.50703 0.22120 0.48845 0.16938 0.51232 0.23168 0.51152 0.21529 0.51535 0.21920 0.51339 0.21294 0.51598 0.25284 0.51600 0.25670 0.51570 0.25303 0.51573 0.25351 0.51563 0.25323 0.51569 0.25380 0.50225 0.24346 0.50476 0.26822 0.50587 0.23946 0.50195 0.22234 0.50072 0.25993 0.50566 0.24387 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 O N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.459726 -0.208872 -0.203248 -0.072674 -0.064808 -0.078742 -0.499645 -0.497885 0.104545 0.080486 -0.645437 -0.649428 0.322372 0.326796 -0.327015 -0.373542 -0.367239 -0.366039 0.244224 0.237426 -0.246704 -0.230822 -0.256421 -0.260923 -0.236034 -0.230778 -0.760250 -0.765706 0.213807 0.252911 0.193554 0.213999 0.255421 0.281059 0.260643 0.248794 0.271773 0.342165 0.256001 0.273195 0.265443 0.273670 0.231175 0.227301 0.231262 0.230764 0.231142 0.230504 0.254293 0.227016 0.254670 0.275715 0.239345 0.250463 0.00000 8.19625232e-01 -6.14589351e-01 6.59627140e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0833 -1.5621 1.6766 3.0970 -172.8571 -160.6117 -169.7292 12.7687 18.0223 -10.9701 -5.1244 7.1210 -1.9966 12.7687 18.0223 -10.9701 96.7798 1.8907 69.5937 13.9780 -13.1849 -107.7701 -3.3866 20.1659 45.4488 31.5493 -12091.8953 -2530.3272 -4256.7511 2175.4186 1268.8708 1675.7196 -754.3219 1317.4347 -972.3067 -2828.8152 -2885.9048 -1164.4627 -415.1705 413.4667 670.6328 0 -1225.5697877 8.714E-9 4.805E-6 -3.8098774,5.2942673,-1.4843899,9.4932255,13.3991064,-8.1559706 C01 [X(C23H26N2O3)] 0.8196252 -0.6145894 0.6596271 @ -0.000003646 -0.000006494 0.000000832 -0.000007432 0.000002775 -0.000004436 0.000007056 0.000001800 -0.000002351 -0.000008783 0.000007344 0.000001080 -0.000008729 -0.000010584 0.000003449 -0.000005472 0.000003559 -0.000003865 -0.000002595 -0.000005439 0.000003691 0.000010454 0.000002641 0.000000406 0.000007311 0.000003177 -0.000009960 0.000010478 0.000002468 0.000005951 -0.000010153 -0.000006353 0.000013152 -0.000008541 0.000005443 -0.000007288 -0.000002748 -0.000006656 -0.000002625 -0.000001987 0.000000568 0.000000344 -0.000001948 0.000004375 0.000001172 0.000000381 0.000001406 0.000006183 0.000005788 0.000001744 -0.000009615 0.000000157 0.000000566 0.000007968 0.000001450 -0.000005612 -0.000002913 0.000006458 -0.000007220 0.000005719 0.000000614 0.000003201 -0.000005378 0.000000533 -0.000001323 0.000007360 0.000003846 -0.000000766 -0.000007709 0.000004646 0.000001028 0.000007371 0.000001256 0.000002552 -0.000006013 0.000001510 -0.000000468 0.000006773 0.000003857 0.000004472 0.000000930 0.000002544 0.000005966 0.000003330 -0.000003836 -0.000003669 0.000001167 -0.000002761 0.000001495 0.000000624 -0.000003591 0.000000489 -0.000000218 -0.000004398 -0.000001765 0.000000428 -0.000002079 0.000001096 -0.000000594 0.000000827 -0.000004311 -0.000008739 -0.000006818 0.000001890 -0.000010043 0.000000995 -0.000000441 0.000001299 0.000001513 -0.000000439 0.000002708 -0.000005171 -0.000003410 -0.000000366 0.000009697 -0.000001143 -0.000002494 -0.000001281 -0.000001772 0.000005441 -0.000001860 -0.000003680 -0.000004386 0.000002112 0.000001645 0.000003001 0.000006088 0.000002563 -0.000003626 -0.000000433 -0.000000683 0.000008898 0.000001047 0.000001767 -0.000007275 0.000003861 0.000001176 0.000007110 0.000004603 0.000002741 -0.000006577 0.000002268 0.000000246 0.000010330 -0.000002175 -0.000001937 -0.000001605 -0.000007448 -0.000002212 0.000002340 -0.000003128 -0.000000368 -0.000002040 0.000001526 0.000008065 -0.000005194 0.000003001 -0.000004028 -0.000006652 0.000001137 0.000002516 0.000002904 352.2576999999998 AuxInfo=1/0/N:27,28,25,26,21,23,22,24,15,17,16,18,11,12,7,8,19,20,13,14,6,9,10,4,5,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2,25.2,26.1,27.1/rA:54OO1O1N2N2CCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s5s6;s4;s5;s9;s10;s9;s10;s13;s14;s13;s14;s2s11;s3s12;s15;s16;s17;s18;s21s23;s22s24;s19;s20;s6;s7;s7;s8;s8;s11;s11;s12;s12;s1;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000227173 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.2576999999998 0 1 AuxInfo=1/0/N:27,28,25,26,21,23,22,24,15,17,16,18,11,12,7,8,19,20,13,14,6,9,10,4,5,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2,25.2,26.1,27.1/rA:54OO1O1N2N2CCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s5s6;s4;s5;s9;s10;s9;s10;s13;s14;s13;s14;s2s11;s3s12;s15;s16;s17;s18;s21s23;s22s24;s19;s20;s6;s7;s7;s8;s8;s11;s11;s12;s12;s1;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9314.inp" -scrdir="/scratch/" chk=000227173-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 000227173 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000241 0.000059 0.112199 0.023519 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.195195e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2477.7062535029 332 776 332 101 101 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C23H26N2O3 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 0 352.2576999999998 AuxInfo=1/0/N:27,28,25,26,21,23,22,24,15,17,16,18,11,12,7,8,19,20,13,14,6,9,10,4,5,2,3,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(24,25)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,22.3,23.3,24.2,25.2,26.1,27.1/rA:54OO1O1N2N2CCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s4s6;s5s6;s4;s5;s9;s10;s9;s10;s13;s14;s13;s14;s2s11;s3s12;s15;s16;s17;s18;s21s23;s22s24;s19;s20;s6;s7;s7;s8;s8;s11;s11;s12;s12;s1;s15;s16;s17;s18;s21;s22;s23;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2699235 0.0869238 0.0748718 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= 24310 NPrTT= 123922 LenC2= 19805 LenP2D= 59598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 8.82D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 314 314 314 314 314 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1225.07140358034 -1225.04584226253 0.025561317809 -1225.38437994499 -0.338537682462 -1225.47824295852 -0.093863013536 -1225.56141889083 -0.083175932309 -1225.56825086831 -0.006831977475 -1225.56945528806 -0.001204419751 -1225.56962509148 -0.000169803416 -1225.56963534285 -0.000010251373 -1225.56977358048 -0.000138237627 -1225.56978290996 -0.000009329487 -1225.56977657038 0.000006339588 -1225.56978459221 -0.000008021832 -1225.56978487668 -0.000000284475 -1225.56978488088 -0.000000004195 -1225.56978488086 0.000000000013 -1225.56978488102 -0.000000000157 -1225.56978488110 -0.000000000084 -1225.56978488 18 1.219428715983e+03 -7.810145801622e+03 2.887441047255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353866 IEndB= 353866 NGot= 939524096 MDV= 939297427 LenX= 939297427 LenY= 939186762 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= 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= 939523220 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= 680000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 7.20D+02 8.81D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 2.75D+02 2.10D+00. 162 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 6.26D-01 4.89D-02. 162 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 1.65D-04 7.28D-04. 105 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 4.20D-08 2.14D-05. 8 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 4.80D-12 2.16D-07. 2 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 2.08D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 763 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.912 6.587 289.610 44.805 -0.840 194.633 651.712 -20.074 560.245 123.980 -12.350 342.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10974.700S Mon Jan 8 08:43:31 2018 -18.77591 -18.76672 -18.75857 -14.00321 -13.99727 -10.00456 -9.99638 -9.96771 -9.96662 -9.96153 -9.93704 -9.93003 -9.92238 -9.92209 -9.92024 -9.91301 -9.91244 -9.91048 -9.91009 -9.90998 -9.90982 -9.90950 -9.90924 -9.90848 -9.90655 -9.90568 -9.90185 -9.90152 -0.96251 -0.95383 -0.94395 -0.85907 -0.84909 -0.78053 -0.77893 -0.73301 -0.71764 -0.70073 -0.69160 -0.68113 -0.67811 -0.67616 -0.65739 -0.65243 -0.63724 -0.58162 -0.56273 -0.54911 -0.54696 -0.53790 -0.50845 -0.49860 -0.48825 -0.48499 -0.47563 -0.45941 -0.45589 -0.44429 -0.44266 -0.43069 -0.42286 -0.41833 -0.41610 -0.40978 -0.40474 -0.40442 -0.39589 -0.39523 -0.38628 -0.38409 -0.37600 -0.37484 -0.37116 -0.36587 -0.36452 -0.35881 -0.35050 -0.34826 -0.34382 -0.34271 -0.33685 -0.33165 -0.33004 -0.32160 -0.31614 -0.30942 -0.30378 -0.30043 -0.29979 -0.29650 -0.28584 -0.27661 -0.23762 -0.23076 -0.23061 -0.22186 -0.22000 -0.21719 -0.20917 -0.20436 -0.19518 -0.09229 -0.08524 -0.06886 -0.06391 -0.04050 -0.03993 -0.00665 -0.00388 0.02454 0.06408 0.06864 0.08546 0.09083 0.09700 0.09928 0.10169 0.10283 0.10710 0.11224 0.11549 0.12131 0.12383 0.12522 0.13098 0.13144 0.13435 0.13543 0.13815 0.14160 0.14529 0.14771 0.15009 0.15493 0.16014 0.16560 0.17032 0.17327 0.17612 0.18022 0.18440 0.18855 0.19062 0.19433 0.19997 0.20792 0.21177 0.21621 0.21818 0.22074 0.22357 0.23238 0.23771 0.24578 0.24752 0.24785 0.25346 0.26019 0.26924 0.27278 0.27636 0.27933 0.28293 0.28942 0.29331 0.29891 0.30926 0.31202 0.31577 0.32232 0.32749 0.33332 0.33605 0.33897 0.34126 0.34479 0.35331 0.35753 0.35954 0.36164 0.36573 0.37119 0.37337 0.37702 0.37935 0.38134 0.38576 0.38751 0.39481 0.39717 0.40332 0.40434 0.40917 0.41315 0.41494 0.41730 0.42604 0.43077 0.43552 0.43845 0.44076 0.44760 0.45285 0.46183 0.46567 0.47604 0.47667 0.48368 0.49416 0.49641 0.50012 0.50240 0.51779 0.52519 0.53126 0.53647 0.53966 0.55809 0.56758 0.57547 0.58263 0.59955 0.60213 0.60618 0.61079 0.62526 0.62809 0.63206 0.64607 0.65168 0.66695 0.67838 0.68381 0.69102 0.69731 0.71058 0.72161 0.72733 0.74238 0.74845 0.76590 0.77600 0.79362 0.80445 0.81065 0.81802 0.81871 0.83211 0.84640 0.87229 0.88166 0.88537 0.90146 0.91076 0.91639 0.92194 0.93887 0.94365 0.95351 0.96267 0.97911 0.98415 0.98931 0.99461 1.00481 1.00805 1.01398 1.02184 1.05482 1.06385 1.07103 1.07480 1.08790 1.09583 1.10970 1.11819 1.12767 1.13105 1.14196 1.15485 1.16001 1.18044 1.19354 1.21307 1.22366 1.23378 1.24456 1.26514 1.27828 1.29517 1.31109 1.31342 1.34126 1.35260 1.39236 1.42413 1.44730 1.49665 1.51273 1.55707 1.57414 1.66746 1.67204 1.72111 22.29929 22.31154 22.44328 22.45047 22.49557 22.52298 22.53112 22.55473 22.55869 22.60485 22.60956 22.61164 22.61732 22.62427 22.63944 22.64530 22.65025 22.68629 22.69112 22.70087 22.70254 22.77751 22.78066 31.56209 31.57821 41.50030 41.52731 41.53961 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 O N N C C C C C C C C C C C C C C C C C C C C C C C 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 -0.459670 -0.208882 -0.203253 -0.072705 -0.065009 -0.078836 -0.499957 -0.497860 0.104844 0.080957 -0.645433 -0.649259 0.322225 0.326547 -0.326866 -0.373354 -0.367257 -0.366095 0.244272 0.237353 -0.246710 -0.230837 -0.256458 -0.260934 -0.236044 -0.230735 -0.760254 -0.765698 0.213821 0.252968 0.193638 0.214002 0.255403 0.281067 0.260610 0.248720 0.271721 0.342154 0.255954 0.273137 0.265463 0.273627 0.231180 0.227315 0.231271 0.230769 0.231143 0.230498 0.254274 0.227010 0.254660 0.275688 0.239343 0.250471 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N N C C C C C C C C C C C C C C C C C C C C C C C -0.117516 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