Gaussian 09 GINC-KIMIK2032 CBGUSER 000216140 EM64L-G09RevD.01 22-Nov-2017 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 308.24819999999977 0 1 AuxInfo=1/0/N:17,25,23,24,21,22,19,20,16,18,9,7,6,11,5,13,15,4,12,10,14,8,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,19.3,20.3,21.3,22.3,25.1/rA:49O1NNCCCCC3CC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2;s1s4;s7s8;s6;s2;s10;s3s10;s3s12;s11;s12;s13;s14;s15;s15;s16;s18s21;s19;s20;s23s24;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s3;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26246.inp" -scrdir="/scratch/" chk=000216140.chk nprocshared=4 mem=7GB #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 000216140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 8 5 7 11 13 14 37 5 6 8 26 27 28 10 29 30 9 31 32 9 33 34 12 13 15 35 36 14 16 17 18 19 20 21 38 39 40 41 22 42 23 43 24 44 22 45 46 25 47 25 48 49 1.2113 1.4984 1.5002 1.5013 1.4179 1.4063 0.9999 1.5411 1.5412 1.5235 1.1236 1.1167 1.1103 1.4835 1.1145 1.11 1.5332 1.112 1.1122 1.5146 1.1085 1.1119 1.4461 1.3902 1.5111 1.1163 1.1126 1.4365 1.4057 1.478 1.4076 1.4022 1.4033 1.3862 1.087 1.0996 1.1006 1.1026 1.3853 1.084 1.3982 1.0876 1.3965 1.0905 1.4177 1.0876 1.0889 1.398 1.0885 1.3992 1.0883 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 13 13 14 5 5 5 6 6 8 2 2 2 4 4 27 4 4 4 10 10 29 2 2 2 9 9 31 1 1 4 7 7 7 8 8 33 6 6 12 2 2 2 15 15 35 10 10 14 3 3 10 3 3 12 11 11 19 12 12 21 13 13 13 39 39 40 14 14 22 15 15 23 15 15 24 16 16 22 18 18 21 19 19 25 20 20 25 23 23 24 2 2 2 3 3 3 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 9 9 9 9 9 9 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 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 7 11 11 14 37 37 6 8 26 8 26 26 4 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 4 9 9 8 33 34 33 34 34 12 13 13 15 35 36 35 36 36 14 16 16 10 17 17 12 18 18 19 20 20 21 38 38 39 40 41 40 41 41 22 42 42 23 43 43 24 44 44 22 45 45 21 46 46 25 47 47 25 48 48 24 49 49 110.2331 111.1459 110.4273 108.4241 125.6902 125.8845 110.968 111.2629 107.9431 110.9905 108.8904 106.613 109.4117 108.5224 113.1894 108.6423 110.344 106.5902 112.04 109.055 110.1256 110.5095 110.4445 104.3874 109.022 113.1816 108.5024 109.8765 109.2267 106.9471 122.9969 121.1966 115.734 112.4044 110.3242 109.827 110.096 108.1578 105.7952 125.5967 126.8954 107.5079 110.442 107.9918 112.8127 108.1924 110.8527 106.3209 107.2588 133.8377 118.9031 109.2616 120.4294 130.3087 107.5475 130.3138 122.1386 119.9698 120.2629 119.7502 118.8618 119.8939 121.244 112.4086 111.674 111.0822 107.7663 106.6659 106.945 117.1399 121.0763 121.7839 119.9577 120.4003 119.6416 120.039 119.4189 120.5359 121.4104 120.012 118.5776 121.5459 119.8136 118.6405 120.2374 119.7823 119.9797 120.1815 119.8708 119.9476 119.8333 120.0865 120.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 7 7 7 11 11 11 5 5 5 11 11 11 5 5 5 7 7 7 14 14 37 37 13 13 37 37 6 6 6 8 8 8 26 26 26 5 5 5 8 8 8 26 26 26 5 5 6 6 26 26 4 4 29 29 30 30 2 2 2 31 31 31 32 32 32 1 1 1 4 4 4 6 6 13 13 6 6 12 12 2 2 35 35 36 36 10 10 16 16 10 10 14 14 3 3 3 10 10 10 3 3 12 12 11 11 20 20 11 11 19 19 12 12 38 38 14 14 42 42 15 15 43 43 15 15 44 44 16 16 45 45 19 19 47 47 20 20 48 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 4 27 28 4 27 28 9 31 32 9 31 32 15 35 36 15 35 36 10 17 10 17 12 18 12 18 2 27 28 2 27 28 2 27 28 10 29 30 10 29 30 10 29 30 1 9 1 9 1 9 12 13 12 13 12 13 8 33 34 8 33 34 8 33 34 7 33 34 7 33 34 14 16 14 16 3 17 3 17 19 20 19 20 19 20 3 18 3 18 21 38 21 38 39 40 41 39 40 41 22 42 22 42 23 43 23 43 24 44 24 44 22 45 22 45 21 46 21 46 25 47 25 47 25 48 25 48 18 46 18 46 24 49 24 49 23 49 23 49 64.7284 -176.8797 -58.7734 -172.4932 -54.1013 64.0051 -64.0882 58.5172 177.0509 172.7132 -64.6814 53.8523 68.0168 -173.8599 -56.6572 -169.3167 -51.1934 66.0093 -0.0382 179.798 -179.6498 0.1863 0.0512 179.9689 179.6619 -0.4204 -177.339 64.3438 -52.1735 -53.2303 -171.5475 71.9352 63.4163 -54.9009 -171.4182 -70.3268 167.008 53.0197 165.4096 42.7444 -71.2439 48.3479 -74.3173 171.6944 -138.5571 44.5095 -14.4612 168.6054 103.9861 -72.9473 99.5313 -80.4261 -138.6326 41.41 -23.6354 156.4072 52.7927 176.0924 -67.669 -71.7765 51.5233 167.7618 171.2003 -65.4999 50.7386 138.3577 14.9304 -100.2222 -44.649 -168.0763 76.7711 -179.9424 0.279 0.022 -179.7567 179.9732 0.1585 0.0095 -179.8052 -131.306 50.2056 110.6936 -67.7948 -5.52 175.9916 -0.045 -179.971 179.7725 -0.1534 179.8926 0.0742 0.1341 -179.6843 49.0809 -72.1873 168.5157 -131.122 107.6098 -11.6871 -179.8495 0.1535 0.0579 -179.9391 -178.1997 2.0266 0.2965 -179.4771 178.3112 -2.584 -0.1805 178.9242 -0.0279 -179.9494 179.7879 -0.1335 0.0532 -179.9969 -179.9498 0.0001 -0.1427 -179.882 179.6327 -0.1066 -0.0902 179.8466 -179.1848 0.7519 -0.07 179.9795 179.8525 -0.098 -0.1281 -179.911 179.6107 -0.1722 0.2447 -179.9724 -179.692 0.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19701 NPrTT= 100278 LenC2= 17488 LenP2D= 54347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.84D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00211 0.00442 0.00535 0.00572 0.00764 0.00891 0.01015 0.01219 0.01434 0.01483 0.01522 0.01597 0.01727 0.01765 0.01971 0.02022 0.02044 0.02061 0.02080 0.02086 0.02101 0.02107 0.02113 0.02114 0.02117 0.02124 0.02143 0.02164 0.02184 0.02349 0.02565 0.03549 0.03777 0.03984 0.04490 0.04538 0.04811 0.04959 0.05456 0.05526 0.05629 0.06119 0.06389 0.06640 0.07220 0.07429 0.08171 0.08888 0.09033 0.09161 0.09424 0.09671 0.09944 0.11038 0.13070 0.13406 0.14189 0.15290 0.15868 0.15977 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16009 0.16021 0.16053 0.16100 0.17305 0.19059 0.21021 0.21907 0.21998 0.22011 0.22058 0.22352 0.22675 0.23509 0.23861 0.24414 0.24585 0.24854 0.25002 0.25017 0.25114 0.27097 0.27765 0.28825 0.28860 0.29805 0.30419 0.31205 0.31853 0.31943 0.32089 0.32141 0.32176 0.32359 0.32400 0.32447 0.32497 0.32574 0.32725 0.32846 0.33321 0.33448 0.33664 0.33818 0.34405 0.34783 0.34928 0.34968 0.35003 0.35044 0.35094 0.35115 0.35166 0.35323 0.35506 0.35728 0.37125 0.41456 0.41654 0.41665 0.41718 0.41940 0.42919 0.44010 0.45303 0.45772 0.45893 0.46087 0.46563 0.46892 0.47875 0.49133 0.85759 RFO step: Lambda=-3.05532730D-08. 1 2 0.00095064 0.00000065 0.00000042 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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1.91590 1.84589 1.95713 1.90924 1.85738 1.94225 1.90302 1.94240 1.90016 1.90064 1.87368 1.99023 1.88042 1.89510 1.93720 1.91897 1.83485 1.92037 1.95393 1.90169 1.90181 1.91172 1.87351 2.14317 2.12783 2.01215 1.94133 1.94368 1.88595 1.90447 1.89022 1.89687 2.21121 2.20695 1.86502 1.97075 1.86525 1.95709 1.90239 1.90631 1.85751 1.87839 2.33269 2.07207 1.90042 2.10771 2.27505 1.86473 2.28013 2.13830 2.10752 2.09953 2.07544 2.07880 2.10404 2.10032 1.95173 1.95667 1.92471 1.87494 1.87613 1.87598 2.05044 2.12400 2.10875 2.10621 2.08662 2.09032 2.10420 2.06778 2.11109 2.11362 2.09006 2.07950 2.11314 2.08549 2.08455 2.09568 2.09212 2.09535 2.09796 2.09252 2.09271 2.08685 2.09742 2.09890 1.09258 -3.09437 -1.03078 -2.94217 -0.84594 1.21766 -1.08310 1.03443 3.10394 2.95498 -1.21068 0.85884 1.21515 -2.97648 -0.94744 -2.83690 -0.74534 1.28370 0.00284 -3.14008 3.13919 -0.00374 -0.00165 3.13317 -3.13794 -0.00312 -3.11944 1.06582 -0.97196 -0.92117 -3.01910 1.22631 1.07602 -1.02191 -3.05969 -1.07534 3.04930 1.07065 3.03186 0.87332 -1.10533 0.97551 -1.18304 3.12150 -2.32161 0.81159 -0.11522 3.01799 1.97175 -1.17823 1.71172 -1.43050 -2.44391 0.69705 -0.42121 2.71974 0.92969 3.05820 -1.14289 -1.21871 0.90981 2.99191 3.01975 -1.13492 0.94718 2.30674 0.15561 -1.90644 -0.82655 -2.97768 1.24345 -3.14034 0.01038 0.00179 -3.13068 3.13932 -0.00077 -0.00281 3.14029 -2.42739 0.75470 1.78573 -1.31536 -0.23713 2.94497 -0.00010 -3.13559 3.13397 -0.00153 3.13163 -0.00393 -0.00005 -3.13561 0.87139 -1.23565 2.95794 -2.27186 1.90429 -0.18531 -3.13271 0.00793 0.00119 -3.14135 -3.09372 0.05595 0.00792 -3.12559 3.09555 -0.06174 -0.00628 3.11961 0.00189 -3.13814 3.13746 -0.00257 0.00069 3.14052 -3.13997 -0.00014 -0.00326 -3.13543 3.13024 -0.00193 -0.00003 -3.14040 -3.12553 0.01728 -0.00226 3.14109 3.13778 -0.00205 -0.00315 -3.13875 3.12901 -0.00660 0.00478 3.14038 -3.13803 -0.00243 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.005062 0.000951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.607992e-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 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 9 9 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 8 5 7 11 13 14 37 5 6 8 26 27 28 10 29 30 9 31 32 9 33 34 12 13 15 35 36 14 16 17 18 19 20 21 38 39 40 41 22 42 23 43 24 44 22 45 46 25 47 25 48 49 1.2612 1.4801 1.4782 1.4838 1.4099 1.3984 1.0178 1.5552 1.5519 1.5356 1.1118 1.1027 1.1218 1.5107 1.1058 1.1065 1.5498 1.1206 1.1056 1.5284 1.1036 1.1081 1.4548 1.401 1.5262 1.1089 1.1192 1.4406 1.4204 1.5026 1.4112 1.4159 1.4181 1.4091 1.0964 1.1072 1.108 1.1025 1.4107 1.0961 1.4143 1.0974 1.4117 1.0958 1.4263 1.0959 1.0959 1.4133 1.0959 1.4156 1.0963 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 13 13 14 5 5 5 6 6 8 2 2 2 4 4 27 4 4 4 10 10 29 2 2 2 9 9 31 1 1 4 7 7 7 8 8 33 6 6 12 2 2 2 15 15 35 10 10 14 3 3 10 3 3 12 11 11 19 12 12 21 13 13 13 39 39 40 14 14 22 15 15 23 15 15 24 16 16 22 18 18 21 19 19 25 20 20 25 23 23 24 2 2 2 3 3 3 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 9 9 9 9 9 9 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 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 7 11 11 14 37 37 6 8 26 8 26 26 4 27 28 27 28 28 10 29 30 29 30 30 9 31 32 31 32 32 4 9 9 8 33 34 33 34 34 12 13 13 15 35 36 35 36 36 14 16 16 10 17 17 12 18 18 19 20 20 21 38 38 39 40 41 40 41 41 22 42 42 23 43 43 24 44 44 22 45 45 21 46 46 25 47 47 25 48 48 24 49 49 111.3915 112.9478 113.3003 109.79 124.6928 125.5164 112.9583 109.7645 105.7605 112.132 109.3968 106.4254 111.281 109.0352 111.2927 108.8707 108.8962 107.3573 114.0351 107.7365 108.5854 110.989 109.9485 105.1294 110.0319 111.9537 108.9595 108.9618 109.5313 107.3441 122.7955 121.9201 115.2825 111.2283 111.3597 108.0624 109.1181 108.3029 108.6825 126.6937 126.4485 106.8578 112.9147 106.8699 112.1374 108.9994 109.2188 106.4296 107.6236 133.6531 118.7215 108.8855 120.7605 130.3539 106.8428 130.6403 122.5157 120.7557 120.2898 118.9149 119.1059 120.5507 120.3426 111.8283 112.1078 110.2797 107.426 107.4937 107.4835 117.481 121.6931 120.8259 120.6761 119.5556 119.7667 120.5621 118.4762 120.9555 121.1015 119.7542 119.1443 121.0743 119.4927 119.4329 120.0733 119.8707 120.0538 120.2031 119.8939 119.903 119.5689 120.1728 120.2575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 7 7 7 11 11 11 5 5 5 11 11 11 5 5 5 7 7 7 14 14 37 37 13 13 37 37 6 6 6 8 8 8 26 26 26 5 5 5 8 8 8 26 26 26 5 5 6 6 26 26 4 4 29 29 30 30 2 2 2 31 31 31 32 32 32 1 1 1 4 4 4 6 6 13 13 6 6 12 12 2 2 35 35 36 36 10 10 16 16 10 10 14 14 3 3 3 10 10 10 3 3 12 12 11 11 20 20 11 11 19 19 12 12 38 38 14 14 42 42 15 15 43 43 15 15 44 44 16 16 45 45 19 19 47 47 20 20 48 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 13 13 13 13 14 14 14 14 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 4 27 28 4 27 28 9 31 32 9 31 32 15 35 36 15 35 36 10 17 10 17 12 18 12 18 2 27 28 2 27 28 2 27 28 10 29 30 10 29 30 10 29 30 1 9 1 9 1 9 12 13 12 13 12 13 8 33 34 8 33 34 8 33 34 7 33 34 7 33 34 14 16 14 16 3 17 3 17 19 20 19 20 19 20 3 18 3 18 21 38 21 38 39 40 41 39 40 41 22 42 22 42 23 43 23 43 24 44 24 44 22 45 22 45 21 46 21 46 25 47 25 47 25 48 25 48 18 46 18 46 24 49 24 49 23 49 23 62.6051 -177.2915 -59.0511 -168.5526 -48.4492 69.7912 -62.0516 59.2718 177.8481 169.2937 -69.383 49.1933 69.6339 -170.5291 -54.2691 -162.5157 -42.6787 73.5813 0.1629 -179.9281 179.8654 -0.2257 -0.0829 179.5168 -179.7823 -0.1826 -178.7385 61.0608 -55.6979 -52.7957 -172.9964 70.2448 61.6364 -58.5643 -175.323 -61.6354 174.695 61.3261 173.7019 50.0323 -63.3366 55.8734 -67.7962 178.8349 -132.9832 46.5202 -6.5713 172.9321 113.0112 -67.4854 98.061 -81.9879 -140.0445 39.9066 -24.155 155.796 53.2644 175.2148 -65.4892 -69.8309 52.1195 171.4155 173.018 -65.0316 54.2643 132.1392 8.8961 -109.2515 -47.369 -170.612 71.2403 -179.92 0.5973 0.1212 -179.3616 179.8685 -0.0288 -0.1725 179.9302 -138.9815 43.3315 102.4138 -75.2732 -13.4873 168.8257 -0.0241 -179.6639 179.5492 -0.0906 179.4387 -0.2181 0.0008 -179.656 49.8811 -70.8436 169.4337 -130.2319 109.0434 -10.6794 -179.4765 0.4638 0.0692 -179.9905 -177.2668 3.1961 0.4515 -179.0855 177.37 -3.5289 -0.3593 178.7418 0.1064 -179.8049 179.764 -0.1473 0.0402 179.9367 -179.9006 -0.0041 -0.1837 -179.6453 179.3524 -0.1092 -0.0006 -179.9307 -179.0793 0.9906 -0.1299 179.9736 179.782 -0.1146 -0.1818 -179.8373 179.2789 -0.3767 0.2732 179.9285 -179.7967 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.24819999999977 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4.308214 4.785912 3.253988 6.061146 5.436434 4.038460 6.058493 6.599430 6.190670 5.002314 6.009075 0.000000 4.502843 2.114524 4.153520 2.178052 1.102660 2.832677 3.392078 3.475694 3.940342 2.789012 2.629119 2.978119 3.604422 3.863479 2.668967 3.291595 4.503231 4.789932 3.388765 3.068264 4.312484 4.958399 4.262308 4.008139 4.528063 2.443381 0.000000 3.670192 2.157600 5.352941 2.192572 1.121847 2.798041 2.719531 2.849716 3.347604 3.430974 2.837992 3.604054 4.636425 4.872800 3.656976 3.397328 5.540161 5.753528 4.318560 4.426114 4.540370 5.592977 5.484912 5.566660 6.026232 3.076660 1.792337 0.000000 2.584895 4.663024 4.138209 2.162606 3.520074 1.105823 4.958811 2.701004 4.185639 2.168411 5.946943 3.461265 2.837953 4.446888 6.361973 4.259685 3.067849 5.789344 7.227865 6.342348 5.623295 6.263901 7.986205 7.189917 7.973392 2.544183 3.842543 3.775528 0.000000 2.856731 4.183217 4.407959 2.174268 2.831184 1.106528 4.506111 2.819584 4.202978 2.155794 5.243108 2.798710 3.448450 4.148996 5.792988 3.022742 4.284335 5.278793 6.451718 6.157368 4.416583 5.364597 7.350151 7.089278 7.642948 3.093408 3.201809 2.580869 1.756696 0.000000 3.670346 2.163209 7.584177 3.384144 2.730341 4.560926 1.120638 2.863449 2.187760 5.599993 2.847924 6.065893 6.658445 7.303523 4.310252 5.901251 7.177667 8.238155 5.271795 5.052690 7.002917 8.086218 6.617070 6.440500 7.120320 4.044292 3.724388 2.524062 5.182993 4.401548 0.000000 4.500173 2.114078 8.085757 3.974447 3.394693 5.444919 1.105592 3.489562 2.183988 6.359055 2.639215 6.969751 7.145612 8.018147 3.969602 7.048882 7.414316 8.996518 5.166797 4.388223 8.126473 9.027571 6.401427 5.787552 6.665964 4.173381 4.213231 3.718487 5.981402 5.608482 1.793560 0.000000 2.562035 3.445562 8.062680 3.514562 3.910905 4.706328 2.205810 2.158401 1.103594 6.033678 4.662386 6.983739 6.839222 8.167975 5.901969 7.209142 6.862348 9.356838 7.134817 6.116403 8.514613 9.492407 8.328920 7.470517 8.479257 3.865792 4.961220 4.118358 4.803729 4.808741 2.491014 2.574222 0.000000 3.076176 2.753719 7.112217 2.916652 3.386625 4.346926 2.166669 2.151135 1.108054 5.400659 4.059402 6.452819 5.918375 7.417645 4.955778 6.953962 5.765852 8.645815 6.317089 4.806175 8.234692 8.992816 7.327739 6.068497 7.225958 2.748396 4.212435 4.064456 4.484925 4.835004 3.088215 2.456470 1.796974 0.000000 6.010698 2.094372 7.685982 4.599078 3.393296 5.943691 2.562156 4.836273 3.971451 6.380897 1.108893 6.613958 7.092153 7.442665 2.158901 6.582064 7.612691 8.160524 3.153861 2.952748 7.365491 8.108869 4.382318 4.237259 4.821690 4.697466 3.678601 3.753565 6.753902 6.143573 3.002830 2.240650 4.665113 4.104262 0.000000 5.771725 2.169323 6.959364 4.228978 2.728693 5.244796 2.885088 4.709246 4.322841 5.572405 1.119199 5.498615 6.504272 6.430323 2.169429 5.170831 7.339345 7.006565 2.637011 3.459294 5.847898 6.726715 4.047612 4.623677 4.862413 4.650767 2.901678 2.640583 6.213370 5.207403 2.814882 3.159112 5.046657 4.790148 1.784459 0.000000 7.339967 6.864486 1.017764 5.430650 5.781545 4.683265 8.035134 6.853576 7.896549 3.262294 7.420003 3.265869 2.158049 2.155253 6.728333 4.545957 2.794897 2.918918 6.964467 6.291482 4.934734 4.283228 6.806542 6.112859 6.386606 5.089804 4.993334 6.307430 4.961722 5.391072 8.482849 8.864231 8.879604 7.811778 8.394354 7.766818 0.000000 5.176466 4.800313 4.471472 3.879011 3.443329 3.162072 5.493167 4.846189 5.861583 2.983934 5.194361 2.191509 4.264691 3.464373 5.461835 1.096352 5.617492 3.978585 5.545812 6.190294 2.179052 3.462079 6.338546 6.907155 6.980002 4.705660 3.266675 2.786633 4.094485 2.537159 5.169094 6.504352 6.554384 6.546782 6.240977 4.760621 5.452100 0.000000 6.079454 6.868508 2.804410 4.858259 5.888557 4.123675 7.673566 5.874853 7.010443 3.402092 7.880489 4.382735 2.172758 4.094083 7.565999 5.775439 1.107179 5.301073 8.261599 6.958879 6.670499 6.473519 8.406548 7.125626 7.872177 4.336967 5.538428 6.541587 3.772631 5.044642 8.233833 8.505151 7.834379 6.780491 8.713576 8.404233 2.771975 6.312836 0.000000 5.719575 5.638931 2.945986 4.080285 4.929508 3.918761 6.552489 5.180560 6.022734 3.301444 6.575560 4.351478 2.176872 4.174069 6.159656 5.725102 1.108028 5.420221 6.970772 5.375274 6.673394 6.546680 7.098954 5.535143 6.438181 3.264179 4.531262 5.801107 3.842424 4.992225 7.273595 7.251691 6.955305 5.625756 7.317884 7.254110 3.017875 6.211766 1.785596 0.000000 4.389999 5.528717 3.433785 3.373438 4.642786 2.888237 6.129288 4.185655 5.314841 2.798920 6.726763 4.164150 2.149789 4.440145 6.698096 5.437955 1.102456 5.826096 7.606172 6.179438 6.601147 6.763747 8.018363 6.674969 7.595711 2.844088 4.577508 5.332447 2.391049 3.908813 6.706371 6.964054 6.088912 5.102300 7.481263 7.285420 3.840242 5.693607 1.781878 1.782448 0.000000 8.821983 7.750030 2.900762 6.805545 6.596114 5.999269 9.020843 8.292973 9.289802 4.529125 7.874666 3.498169 4.231985 2.195086 7.071415 3.978416 5.422222 1.096122 6.741493 7.076943 3.466208 2.185508 6.423493 6.773439 6.442360 6.812317 5.650995 6.758885 6.615575 6.274883 9.210014 9.860343 10.271163 9.445075 8.935007 7.871966 2.879733 5.074675 5.524456 5.701376 6.326538 0.000000 7.731879 4.022408 6.910435 5.742308 4.232222 6.465259 5.124091 6.643592 6.454792 6.232190 2.761512 5.724942 6.925875 6.215552 2.177560 5.339611 7.930739 6.363497 1.097392 3.436022 5.487812 6.002496 2.178449 3.917923 3.442091 5.964074 3.735475 4.255256 7.526897 6.516855 5.174838 5.328699 7.301529 6.739107 3.343005 2.377417 7.549024 5.324742 8.900231 7.731666 8.198844 7.029370 0.000000 6.048051 2.684467 5.955347 4.043249 3.430463 5.278500 3.820879 4.808983 4.382022 5.291243 2.734326 5.790412 5.417207 6.181837 2.166495 6.368571 5.591212 7.051091 3.426720 1.095836 7.199623 7.507277 3.918839 2.187498 3.449880 3.451378 3.187499 4.426532 5.925792 5.971704 4.748279 3.874496 5.395335 3.924054 2.980590 3.797239 6.411331 6.449165 6.626843 4.973775 5.671589 7.590037 4.331406 0.000000 7.680406 6.659113 5.269198 6.174846 5.472064 5.472946 7.555859 7.279453 8.171961 4.791846 6.588371 3.434658 5.704649 3.893975 6.462835 2.172357 7.200967 3.451847 5.980886 7.281509 1.095888 2.181220 6.410791 7.637815 7.241497 6.832671 4.945624 4.885680 6.382708 4.986787 7.207962 8.446592 8.912601 8.799860 7.637729 5.990115 6.026190 2.506784 7.727116 7.715571 7.573089 4.357655 5.581964 7.850540 0.000000 9.172777 7.910207 4.698755 7.317040 6.747690 6.539823 9.072141 8.677981 9.610936 5.356600 7.787386 3.932500 5.694421 3.410777 7.189443 3.452558 7.128934 2.171019 6.556167 7.668481 2.184352 1.095871 6.450439 7.578023 6.990596 7.658313 5.910062 6.522209 7.352530 6.410971 8.975726 9.918974 10.499639 10.013777 8.857365 7.430916 5.077361 4.354661 7.426169 7.520881 7.818592 2.511965 6.442129 8.337699 2.498517 0.000000 9.505204 5.834717 6.953212 7.214119 5.917461 7.764852 7.153177 8.379934 8.305412 7.094224 4.734943 6.446637 7.369872 6.369072 3.449073 6.325313 8.317014 6.189200 2.178349 3.919081 6.126614 6.055935 1.095914 3.439580 2.179403 7.147970 5.078493 6.193699 8.780062 8.027393 7.422904 7.326321 9.273691 8.355866 5.249782 4.727648 7.289905 6.712424 9.137340 7.935001 8.866886 6.482096 2.504949 5.014636 6.373541 6.252615 0.000000 8.206476 5.017430 6.011978 5.962652 5.386380 6.821339 6.296462 7.026492 6.829885 6.295510 4.729224 6.518343 5.982149 6.346800 3.448701 7.231058 6.130506 6.904901 3.916922 2.176589 7.713530 7.563517 3.438620 1.096344 2.180213 5.245620 4.702662 6.328025 7.464796 7.606561 7.145332 6.356020 7.871128 6.314951 5.034308 5.591245 6.108032 7.652401 6.944877 5.283774 6.605485 7.094376 5.014254 2.521839 8.448798 8.205252 4.346774 0.000000 9.711670 6.216965 6.528649 7.312126 6.378600 7.924914 7.615634 8.543993 8.462988 7.130612 5.466199 6.821244 6.951626 6.440323 3.940862 7.212720 7.524242 6.478672 3.443725 3.444773 7.234577 6.881162 2.180735 2.183719 1.095980 6.868943 5.474606 7.033262 8.762514 8.502819 8.209193 7.733294 9.512834 8.196720 5.893332 5.937743 6.585390 7.765587 8.252111 6.863768 8.182015 6.521716 4.347883 4.358691 7.800998 7.217051 2.513001 2.514418 0.000000 0.2190704 0.1954637 0.1333926 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 292 293 293 293 293 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 19701 NPrTT= 100278 LenC2= 17387 LenP2D= 53827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.43D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 293 293 293 293 294 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1035.63324314462 -1035.72458003658 -0.091336891957 -1035.96825854504 -0.243678508457 -1035.21049157229 0.757766972745 -1035.98511641618 -0.774624843891 -1036.06653429445 -0.081417878263 -1036.06758469692 -0.001050402476 -1036.06765643631 -0.000071739388 -1036.06768288794 -0.000026451629 -1036.06783436653 -0.000151478586 -1036.06784498630 -0.000010619774 -1036.06784252145 0.000002464848 -1036.06784543799 -0.000002916534 -1036.06784552772 -0.000000089736 -1036.06784552882 -0.000000001099 -1036.06784552911 -0.000000000292 -1036.06784552908 0.000000000038 -1036.06784552903 0.000000000049 -1036.06784553 18 1.031572704429e+03 -6.695247433270e+03 2.484906318258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 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. -1.86613888e-02 -1.01597802e+00 -6.42313267e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 7 7 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 -0.003452435 0.075545263 -0.002874490 0.003680669 0.002071035 0.018941798 0.012590664 0.006072955 0.025168889 -0.005054431 0.001070623 -0.001151714 0.001366487 -0.015318894 -0.014188762 0.004198302 0.014747303 -0.003447788 0.000678771 -0.011236792 -0.009637360 0.007137088 -0.061384683 -0.000440409 0.014635452 0.000274942 -0.000575412 -0.009682301 -0.002278774 0.003537255 0.007714952 0.001005154 -0.009087242 -0.002551987 -0.000783611 -0.013907419 -0.011663830 -0.005713415 0.001198740 -0.000316013 -0.000063612 -0.007857626 0.004959815 0.005528202 0.009856073 0.009722135 0.006202073 0.000057134 0.008352880 0.006185344 -0.007330122 0.005122034 0.004253274 -0.015831301 -0.000238481 -0.000011533 0.002671492 0.005463480 0.002915924 -0.005077974 -0.008895378 -0.006017254 0.008844958 -0.005677397 -0.004584720 0.015598219 -0.007585900 -0.005394493 0.006166461 0.000779965 -0.001732041 -0.009241914 -0.006584882 -0.006914026 -0.003054294 0.000723511 0.001342503 0.008079183 0.006636784 0.004374133 0.002020125 0.002621424 0.002636431 0.005319769 0.001826510 -0.004428615 0.002137932 0.001544059 -0.002023910 -0.001283349 -0.003180022 0.000865842 0.003528753 -0.003700367 0.000827193 0.000539175 -0.003514707 0.001275516 -0.000174782 -0.002971449 -0.002253221 0.001947383 -0.002305824 0.005022755 -0.000650895 -0.002122708 0.001578918 0.001862436 -0.007490070 -0.003993098 -0.013630511 0.003529662 0.002083401 0.005090585 -0.003491704 0.001255970 -0.003240915 0.001938958 -0.003149550 -0.003958946 0.000247748 -0.000001833 0.001061528 -0.006100889 -0.003640800 -0.004289357 0.000448870 0.002423022 0.005701109 0.002442594 0.002200476 -0.001040271 -0.000520378 -0.000601614 0.005676516 -0.003962075 -0.002605110 0.001469399 -0.003757271 -0.002221722 0.002767944 0.000223465 -0.001537787 -0.005218027 -0.003765781 -0.003867148 -0.002051977 0.075545263 0.010151726 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1036.07975402173 -1036.07976168703 -0.000007665302 -1036.07976140418 0.000000282843 -1036.07976174980 -0.000000345619 -1036.07976176376 -0.000000013953 -1036.07976176591 -0.000000002153 -1036.07976176615 -0.000000000241 -1036.07976176619 -0.000000000042 -1036.07976177 8 1.030722619644e+03 -6.643486942149e+03 2.459455620369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288636 IEndB= 288636 NGot= 939524096 MDV= 939341203 LenX= 939341203 LenY= 939251958 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 -18.753170 -14.033495 -13.997192 -9.983693 -9.934503 -9.931480 -9.928919 -9.928413 -9.920382 -9.911321 -9.909554 -9.904508 -9.904332 -9.903830 -9.903625 -9.903185 -9.902238 -9.898453 -9.898189 -9.893951 -9.893939 -9.892665 -9.892399 -9.890521 -9.888942 -0.947403 -0.889837 -0.852430 -0.773180 -0.754821 -0.737618 -0.715523 -0.697859 -0.683028 -0.681384 -0.669951 -0.656360 -0.633587 -0.613932 -0.606736 -0.567710 -0.547756 -0.543533 -0.539186 -0.520643 -0.517059 -0.494381 -0.475535 -0.471474 -0.458641 -0.436517 -0.431880 -0.423740 -0.415190 -0.410371 -0.403149 -0.398063 -0.394383 -0.388606 -0.386438 -0.380207 -0.375175 -0.368991 -0.365849 -0.360987 -0.357616 -0.351994 -0.351678 -0.347753 -0.338466 -0.332863 -0.326358 -0.316037 -0.309129 -0.307963 -0.302309 -0.299668 -0.295363 -0.291090 -0.288524 -0.282173 -0.280877 -0.234139 -0.222806 -0.217375 -0.195376 -0.189717 -0.174345 -0.167836 -0.063652 -0.036724 -0.035233 -0.034242 -0.003271 0.031252 0.055875 0.067133 0.083672 0.089456 0.092135 0.098052 0.098855 0.108626 0.115020 0.116720 0.120438 0.125473 0.126382 0.134439 0.136062 0.137019 0.140331 0.140935 0.142857 0.146758 0.153943 0.155980 0.161455 0.164826 0.165235 0.170438 0.173825 0.178053 0.181387 0.188262 0.195492 0.198438 0.201736 0.206723 0.213480 0.216570 0.223348 0.228918 0.234641 0.239407 0.240200 0.247626 0.249882 0.258598 0.266803 0.270123 0.274768 0.275956 0.285176 0.289363 0.295460 0.299460 0.302002 0.306559 0.314581 0.316768 0.323432 0.324764 0.328150 0.334610 0.346665 0.348129 0.352268 0.355613 0.357962 0.363323 0.368614 0.371747 0.374337 0.378037 0.380124 0.385273 0.389590 0.394768 0.397354 0.403200 0.409852 0.413279 0.415569 0.417584 0.420044 0.429701 0.429835 0.435123 0.444370 0.448939 0.458909 0.462868 0.466656 0.470953 0.482535 0.493559 0.497357 0.500084 0.516076 0.520211 0.535075 0.537106 0.548220 0.553480 0.557431 0.571556 0.577979 0.590049 0.601677 0.609515 0.611445 0.616060 0.630299 0.631085 0.635929 0.640081 0.660465 0.671307 0.685333 0.702366 0.716961 0.720526 0.728085 0.746787 0.753993 0.798056 0.812211 0.822094 0.824298 0.834689 0.844250 0.848039 0.879639 0.882358 0.901460 0.909903 0.914315 0.924547 0.929396 0.939171 0.944698 0.962577 0.965850 0.984916 0.990033 0.995406 1.006021 1.023908 1.037955 1.042700 1.050147 1.057778 1.073419 1.090466 1.097946 1.116169 1.120528 1.137882 1.146274 1.148064 1.154919 1.166994 1.183241 1.190772 1.194634 1.219148 1.240857 1.260759 1.269450 1.300594 1.315166 1.324313 1.346952 1.355159 1.391937 1.468803 1.476881 1.485896 1.498630 1.532255 1.563149 1.665792 22.323104 22.347095 22.451390 22.512438 22.535577 22.559345 22.567850 22.579827 22.592998 22.605395 22.628407 22.633568 22.658671 22.666763 22.670394 22.682984 22.692853 22.696680 22.716116 22.775317 22.781100 22.818737 31.519744 31.545390 41.537398 29.117047 22.044945 22.048781 15.956129 15.956039 15.958232 15.953881 15.957281 15.957120 15.955236 15.955758 15.954924 15.955893 15.955990 15.955708 15.956424 15.955025 15.954570 15.955331 15.952493 15.956403 15.956687 15.954969 15.953810 15.956304 2.632525 1.810289 1.708843 1.487954 1.542511 1.496359 1.524650 1.529599 1.495333 1.632172 1.607764 1.644153 1.532765 1.584454 1.548902 1.419557 1.478551 1.576659 1.503739 1.545620 1.447675 1.447484 1.207725 1.279541 1.017852 1.226220 1.370616 1.322752 1.181125 1.265319 1.308471 1.376257 1.133587 1.174013 1.232156 1.326753 1.308389 1.210931 1.593857 1.393239 1.333311 1.251529 1.220151 1.163702 1.330210 1.391258 1.265233 1.129782 1.357394 1.426693 1.543258 1.516036 1.389982 1.474629 1.459688 1.147715 1.476763 1.180052 1.129120 1.193059 2.219061 1.315995 1.668064 1.417289 2.021012 1.379138 1.436214 1.400600 1.559663 1.601513 1.216538 1.166321 1.367352 1.193207 1.170318 1.272678 1.295159 1.412093 1.179746 1.197826 1.294484 1.171741 1.397138 1.126910 1.228774 1.204651 1.360633 1.274818 1.226801 1.319819 1.398561 1.131612 1.263922 1.280246 1.297305 1.313789 1.359749 1.258202 1.287963 1.332418 1.337842 1.215558 1.413812 1.387013 1.515486 1.652949 1.320843 1.522660 1.427678 1.287573 1.404606 1.281388 1.420598 1.370448 1.508774 1.295834 1.412444 1.404777 1.372410 1.519863 1.473611 1.612153 1.638529 1.806021 1.435667 1.821607 1.799411 1.479267 1.829787 1.590653 1.596053 1.560776 1.825867 1.625956 1.637503 1.917273 1.809086 1.669496 1.867180 1.917333 1.935008 1.737136 1.742605 1.753173 2.051085 1.755891 1.931150 1.746260 2.023077 1.984817 2.097137 1.966120 1.936867 2.054988 2.064775 2.178671 2.276920 1.918850 1.800119 2.093776 2.062728 2.087369 2.096949 2.280181 2.276106 2.153853 1.992171 2.274676 1.946329 2.224792 2.062843 1.963795 2.299576 2.364187 1.851734 1.777203 2.207083 2.319945 2.675960 3.038540 2.083510 2.625262 2.075449 1.915291 2.193402 2.274473 2.698872 2.849387 2.714532 2.357163 2.458619 2.235888 2.520357 2.409971 2.572625 2.670372 2.634367 2.770815 2.782708 2.695063 2.862362 2.900784 2.853792 2.838782 2.921768 2.851470 2.891203 2.880513 2.971915 2.895092 2.950003 2.877939 2.843813 2.919468 2.907508 2.883357 2.860645 2.807014 2.762624 2.801499 2.759074 2.637470 2.836773 2.761344 2.737550 2.665198 2.737051 2.711957 2.692119 2.785853 2.621074 2.739407 2.954335 2.689678 2.702444 2.752835 2.933876 2.643969 2.744007 2.799896 3.083885 3.478021 2.928305 3.360784 2.913269 3.592014 3.454727 5.091517 57.408469 57.408025 57.413460 57.411465 57.409096 57.405794 57.399262 57.411389 57.403855 57.408504 57.396702 57.402628 57.385995 57.398237 57.387040 57.397312 57.398127 57.399898 57.384267 57.391548 57.381388 57.384894 80.072262 80.072136 105.844913 1.030722619644D+03 PT9116S 2017-11-22T23:37:37.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N N 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 -0.166861 -0.100774 -0.463008 -0.145035 -0.421496 -0.667053 -0.359547 0.137788 -0.523241 0.274154 -0.518086 0.125030 0.157263 0.208237 0.468531 -0.411675 -0.825189 -0.367928 -0.456062 -0.372402 -0.275713 -0.220806 -0.219276 -0.232123 -0.247090 0.268000 0.276790 0.188460 0.248152 0.234552 0.193982 0.216224 0.229819 0.235668 0.220220 0.201795 0.292531 0.229955 0.234912 0.242482 0.255985 0.232033 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 1.13255 0.85914 0.97810 0.86273 1.34321 1.06503 0.95607 0.44052 0.21019 0.35351 1.15939 0.83088 0.82779 0.76301 0.91461 0.91819 1.18248 0.03577 0.08093 0.38049 1.15912 0.83114 0.82325 0.74188 1.02756 1.11302 0.98342 0.23545 0.38182 0.16183 1.17432 0.81392 0.72651 0.58395 0.85975 0.88042 0.88981 0.05416 0.00091 0.14842 1.17432 0.81410 0.72721 0.67820 0.84729 0.88193 0.90359 0.08938 0.12980 0.17793 1.17421 0.81413 0.71522 0.71294 0.85223 0.89811 0.93750 0.08506 0.14398 0.30548 1.17434 0.81421 0.73114 0.63771 0.85936 0.87050 0.89784 0.10838 0.10793 0.16002 1.17470 0.81379 0.79188 0.37171 0.92660 0.86149 0.64187 0.07250 0.02645 0.17086 1.17425 0.81410 0.72545 0.65637 0.88732 0.90279 0.89652 0.16478 0.11789 0.17087 1.17426 0.81390 0.73771 0.41440 0.88411 0.85383 0.88272 -0.05162 0.13331 -0.11264 1.17431 0.81412 0.72899 0.68432 0.93873 0.81732 0.88727 0.20559 0.06434 0.18834 1.17431 0.81382 0.74880 0.47282 0.87102 0.82975 0.92449 -0.01492 0.13049 -0.06687 1.17437 0.81401 0.75191 0.38611 0.80009 0.82054 0.93873 0.02841 0.14819 -0.00421 1.17432 0.81394 0.75939 0.29964 0.92180 0.86330 0.81156 -0.01527 0.12567 0.02538 1.17442 0.81396 0.75725 0.39668 0.82807 0.83851 0.91118 0.01943 0.03101 -0.22934 1.17436 0.81402 0.74878 0.55459 0.88824 0.81323 0.91572 0.16194 0.23573 0.10634 1.17416 0.81433 0.72111 0.71440 0.92597 0.92864 0.88809 0.22898 0.22507 0.19058 1.17433 0.81415 0.74487 0.53410 0.88149 0.82785 0.92227 0.15661 0.22899 0.07741 1.17440 0.81405 0.75178 0.55565 0.83338 0.84857 0.92892 0.15648 0.15653 0.22271 1.17439 0.81402 0.75198 0.55382 0.84234 0.85420 0.91562 0.21586 0.14827 0.10149 1.17439 0.81415 0.75081 0.52718 0.86948 0.80930 0.92963 0.04610 0.18695 0.15978 1.17441 0.81418 0.75277 0.53047 0.88601 0.81159 0.90507 0.14539 0.21328 -0.01037 1.17442 0.81415 0.75586 0.51903 0.83929 0.84814 0.91472 0.19264 0.15588 0.00291 1.17442 0.81414 0.75489 0.52296 0.82902 0.84268 0.93145 0.11016 0.09069 0.15726 1.17442 0.81417 0.75520 0.53380 0.83708 0.85417 0.91037 0.16654 0.18126 0.01719 0.50834 0.23676 0.51378 0.21200 0.51021 0.30603 0.50996 0.25049 0.51209 0.25277 0.51101 0.29864 0.51644 0.26630 0.50828 0.26022 0.50599 0.26153 0.51272 0.26617 0.51233 0.28774 0.49491 0.20723 0.51653 0.25669 0.50796 0.25974 0.50743 0.25255 0.50898 0.23880 0.51540 0.25954 0.51620 0.25235 0.51325 0.23129 0.51669 0.26644 0.51643 0.26546 0.51623 0.25959 0.51660 0.26174 0.51616 0.25819 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N N 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 -0.201057 -0.093544 -0.458503 -0.132150 -0.423754 -0.638862 -0.361415 0.148157 -0.510336 0.270014 -0.503333 0.116310 0.141850 0.220262 0.458851 -0.412974 -0.811319 -0.362082 -0.442471 -0.371977 -0.267781 -0.222798 -0.217042 -0.227674 -0.244201 0.254899 0.274221 0.183764 0.239550 0.235144 0.190344 0.217254 0.231497 0.232477 0.221117 0.199926 0.297863 0.226782 0.232298 0.240025 0.252219 0.225062 0.231448 0.255468 0.216872 0.218104 0.224183 0.221658 0.225654 0.00000 -5.52910552e-02 -1.25807047e+00 -7.47522468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1405 -3.1977 -1.9000 3.7222 -140.1182 -167.1706 -126.9759 0.9681 9.0124 -1.2647 4.6367 -22.4157 17.7790 0.9681 9.0124 -1.2647 -12.8015 -89.2523 -19.8983 -70.1172 -40.4659 -13.5290 -33.3801 1.2655 -6.1381 5.5705 -5206.5493 -5112.1486 -1659.8360 194.3047 -53.1674 34.7583 312.5588 -115.5033 253.9683 -1925.7443 -1087.5571 -1020.0472 76.8092 -62.8369 17.8836 0 -1036.0797618 7.812E-9 1.345E-5 3.4472826,-16.6655135,13.2182309,0.7197431,6.7005309,-0.9402401 C01 [X(C22H24N2O1)] -0.0552911 -1.2580705 -0.7475225 @ 0.000010524 0.000028195 -0.000007326 0.000026237 0.000000721 -0.000021268 0.000008241 -0.000009758 -0.000026413 0.000026106 -0.000002104 0.000052458 -0.000011663 0.000033044 -0.000007789 -0.000017356 -0.000016674 0.000001859 0.000013760 0.000012557 0.000012641 -0.000011625 -0.000059921 0.000000467 -0.000027916 0.000029158 0.000006929 -0.000007343 0.000021759 -0.000006307 -0.000030908 -0.000013538 0.000022453 0.000026273 0.000003010 0.000019231 0.000006049 -0.000012697 0.000013045 -0.000035613 -0.000002390 0.000013049 0.000002098 -0.000002930 -0.000030950 0.000006610 -0.000003914 -0.000015385 -0.000000879 0.000004250 0.000003698 0.000003207 0.000005564 -0.000012686 -0.000001048 -0.000007312 0.000013158 0.000000746 0.000008627 -0.000003059 -0.000018594 -0.000015238 0.000001052 0.000010717 0.000005132 0.000023580 0.000006171 -0.000002043 -0.000011906 -0.000003484 -0.000003796 -0.000004857 -0.000004753 0.000002061 -0.000004032 -0.000009334 0.000003143 -0.000014383 -0.000015666 -0.000005312 0.000001879 -0.000010304 -0.000013448 -0.000013490 -0.000004707 0.000014839 0.000006380 0.000007987 0.000005587 -0.000005489 0.000010830 -0.000008429 -0.000011973 0.000004787 -0.000004765 0.000002409 0.000001421 0.000001139 -0.000007301 0.000012127 -0.000000500 0.000000152 0.000006817 -0.000012160 0.000006037 0.000016798 -0.000000399 -0.000015752 0.000002918 0.000004736 0.000016326 -0.000002066 -0.000006009 0.000002631 0.000003591 0.000012086 0.000008276 -0.000009814 0.000008100 0.000001082 -0.000000285 -0.000002332 0.000000436 0.000003436 0.000001533 0.000009896 0.000000940 -0.000003712 -0.000011346 -0.000005602 0.000001981 0.000003410 0.000005109 -0.000000520 0.000000468 0.000002117 -0.000002405 -0.000002158 0.000002337 -0.000000770 -0.000005530 -0.000000857 0.000003013 -0.000000529 0.000001864 0.000002845 -0.000003070 308.24819999999977 AuxInfo=1/0/N:17,25,23,24,21,22,19,20,16,18,9,7,6,11,5,13,15,4,12,10,14,8,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,19.3,20.3,21.3,22.3,25.1/rA:49O1NNCCCCC3CC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2;s1s4;s7s8;s6;s2;s10;s3s10;s3s12;s11;s12;s13;s14;s15;s15;s16;s18s21;s19;s20;s23s24;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s3;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000216140 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H24N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.24819999999977 0 1 AuxInfo=1/0/N:17,25,23,24,21,22,19,20,16,18,9,7,6,11,5,13,15,4,12,10,14,8,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,19.3,20.3,21.3,22.3,25.1/rA:49O1NNCCCCC3CC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2;s1s4;s7s8;s6;s2;s10;s3s10;s3s12;s11;s12;s13;s14;s15;s15;s16;s18s21;s19;s20;s23s24;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s3;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3160.inp" -scrdir="/scratch/" chk=000216140-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 000216140 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 14 14 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 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000581 0.000101 0.092079 0.024709 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.589249e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2117.2289812007 298 696 298 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:17,25,23,24,21,22,19,20,16,18,9,7,6,11,5,13,15,4,12,10,14,8,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,19.3,20.3,21.3,22.3,25.1/rA:49O1NNCCCCC3CC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2;s1s4;s7s8;s6;s2;s10;s3s10;s3s12;s11;s12;s13;s14;s15;s15;s16;s18s21;s19;s20;s23s24;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s3;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.116076 0.000000 6.486429 6.075217 0.000000 2.458924 2.506081 4.568591 0.000000 3.593666 1.480120 4.898536 1.555233 0.000000 2.832148 3.893948 3.753402 1.551907 2.590376 0.000000 3.592390 1.478189 7.206001 2.972313 2.443730 4.388031 0.000000 1.261156 2.898470 6.006528 1.535555 2.528202 2.561624 2.540281 0.000000 2.442282 2.481186 7.095429 2.588146 2.938593 3.950812 1.549775 1.528375 0.000000 4.327815 4.491648 2.286772 2.569169 3.125926 1.510750 5.359017 3.920148 5.154936 0.000000 5.528109 1.483832 6.677475 3.837899 2.470852 5.054250 2.474265 4.346928 3.823071 5.379493 0.000000 5.414883 4.980334 2.279997 3.592567 3.575975 2.650583 5.984242 4.967199 6.098515 1.454843 5.527392 0.000000 5.185136 5.271768 1.409909 3.418367 4.096867 2.600005 6.235675 4.760308 5.915228 1.400991 6.138361 2.293795 0.000000 6.630960 5.948766 1.398433 4.679060 4.670809 3.805774 7.102670 6.138324 7.218704 2.336877 6.365091 1.440603 2.297514 0.000000 6.483922 2.508890 6.126659 4.389269 3.090327 5.434654 3.814488 5.268403 4.941344 5.348279 1.526195 5.341840 5.846652 5.854299 0.000000 5.774772 5.155712 3.615272 4.164514 3.775735 3.343142 6.063519 5.366103 6.409953 2.643314 5.486850 1.420419 3.699256 2.461625 5.454114 0.000000 5.260020 5.765934 2.532342 3.823954 4.826140 3.272233 6.591689 4.910958 5.989392 2.635681 6.791113 3.775600 1.502613 3.718774 6.526485 5.158654 0.000000 7.897952 6.903167 2.553016 5.928290 5.680593 5.096112 8.117691 7.386818 8.405148 3.688687 7.074080 2.500503 3.682329 1.411225 6.422392 2.882304 5.043252 0.000000 7.562485 3.722266 6.405376 5.412050 4.009720 6.214325 4.988229 6.404868 6.201889 5.900004 2.558124 5.541169 6.411371 5.899980 1.415863 5.432909 7.290948 6.155631 0.000000 6.653359 2.980014 5.843753 4.474721 3.564264 5.556406 4.292016 5.413871 5.092003 5.365091 2.554106 5.586059 5.538760 5.884234 1.418088 6.032405 5.949500 6.566947 2.440746 0.000000 7.173368 6.210941 4.174406 5.507030 4.943599 4.732610 7.205723 6.737532 7.702796 3.858509 6.274104 2.439302 4.663092 2.798296 6.039647 1.409069 6.164928 2.470139 5.688379 6.683293 0.000000 8.113521 6.999841 3.766612 6.256067 5.774949 5.451911 8.144515 7.625608 8.600024 4.262375 7.015691 2.836823 4.657059 2.412285 6.492792 2.469020 6.118169 1.410736 6.040498 6.927414 1.426290 0.000000 8.628603 4.893516 6.431124 6.329249 5.073110 7.004125 6.241329 7.466935 7.341251 6.425946 3.860172 5.971345 6.684884 5.991066 2.459309 5.999850 7.530181 6.053541 1.414310 2.823209 6.044253 6.069376 0.000000 7.839328 4.351392 5.868442 5.544195 4.724740 6.423124 5.696284 6.631663 6.426387 5.934489 3.854568 6.009985 5.848795 5.972874 2.457566 6.545432 6.235344 6.469769 2.820583 1.411682 6.987449 6.951667 2.444557 0.000000 8.755923 5.151261 6.172534 6.390823 5.377090 7.102235 6.541977 7.569912 7.441626 6.445983 4.370290 6.198089 6.425195 6.030417 2.844881 6.536015 7.043150 6.218031 2.449682 2.451001 6.694761 6.542060 1.413296 1.415600 0.000000 3.092112 2.716261 4.367957 1.111766 2.143374 2.188710 3.354215 2.135279 2.860376 2.795274 4.017838 3.954842 3.183611 4.763111 4.308214 4.785912 3.253988 6.061147 5.436434 4.038460 6.058494 6.599431 6.190670 5.002313 6.009074 0.000000 4.502843 2.114524 4.153520 2.178052 1.102660 2.832677 3.392077 3.475693 3.940341 2.789012 2.629119 2.978119 3.604423 3.863480 2.668967 3.291595 4.503231 4.789932 3.388765 3.068264 4.312484 4.958399 4.262308 4.008139 4.528063 2.443380 0.000000 3.670191 2.157601 5.352940 2.192572 1.121847 2.798041 2.719532 2.849715 3.347604 3.430974 2.837993 3.604054 4.636424 4.872800 3.656977 3.397328 5.540161 5.753528 4.318561 4.426115 4.540369 5.592976 5.484912 5.566660 6.026232 3.076660 1.792337 0.000000 2.584895 4.663025 4.138208 2.162606 3.520075 1.105823 4.958811 2.701004 4.185639 2.168410 5.946944 3.461265 2.837953 4.446888 6.361974 4.259685 3.067849 5.789344 7.227866 6.342348 5.623294 6.263901 7.986205 7.189917 7.973392 2.544184 3.842544 3.775528 0.000000 2.856731 4.183217 4.407959 2.174268 2.831185 1.106528 4.506111 2.819584 4.202978 2.155794 5.243109 2.798710 3.448451 4.148996 5.792988 3.022742 4.284335 5.278793 6.451718 6.157368 4.416582 5.364597 7.350151 7.089278 7.642948 3.093408 3.201809 2.580869 1.756696 0.000000 3.670345 2.163209 7.584176 3.384144 2.730341 4.560926 1.120638 2.863449 2.187759 5.599993 2.847925 6.065892 6.658445 7.303523 4.310252 5.901251 7.177667 8.238155 5.271796 5.052690 7.002916 8.086219 6.617070 6.440499 7.120320 4.044291 3.724388 2.524062 5.182993 4.401548 0.000000 4.500173 2.114078 8.085757 3.974448 3.394693 5.444920 1.105592 3.489563 2.183988 6.359055 2.639215 6.969751 7.145612 8.018147 3.969602 7.048883 7.414316 8.996518 5.166798 4.388223 8.126473 9.027572 6.401427 5.787552 6.665963 4.173380 4.213231 3.718488 5.981403 5.608483 1.793561 0.000000 2.562034 3.445562 8.062679 3.514562 3.910905 4.706328 2.205811 2.158401 1.103595 6.033677 4.662386 6.983738 6.839222 8.167975 5.901969 7.209141 6.862347 9.356838 7.134818 6.116403 8.514612 9.492407 8.328920 7.470517 8.479257 3.865792 4.961220 4.118358 4.803729 4.808741 2.491013 2.574223 0.000000 3.076176 2.753718 7.112216 2.916652 3.386625 4.346926 2.166668 2.151135 1.108053 5.400658 4.059401 6.452818 5.918375 7.417645 4.955778 6.953961 5.765852 8.645815 6.317088 4.806175 8.234692 8.992816 7.327739 6.068497 7.225958 2.748396 4.212435 4.064456 4.484925 4.835004 3.088214 2.456470 1.796974 0.000000 6.010697 2.094371 7.685982 4.599078 3.393296 5.943691 2.562156 4.836273 3.971450 6.380897 1.108893 6.613958 7.092154 7.442665 2.158902 6.582064 7.612691 8.160524 3.153862 2.952748 7.365491 8.108869 4.382319 4.237259 4.821691 4.697466 3.678601 3.753566 6.753902 6.143574 3.002830 2.240649 4.665113 4.104261 0.000000 5.771724 2.169323 6.959363 4.228978 2.728692 5.244796 2.885087 4.709245 4.322840 5.572405 1.119199 5.498615 6.504272 6.430323 2.169429 5.170831 7.339345 7.006566 2.637012 3.459294 5.847898 6.726715 4.047612 4.623678 4.862414 4.650766 2.901678 2.640583 6.213370 5.207402 2.814882 3.159111 5.046657 4.790147 1.784459 0.000000 7.339967 6.864486 1.017764 5.430650 5.781546 4.683266 8.035134 6.853575 7.896549 3.262294 7.420004 3.265869 2.158049 2.155254 6.728334 4.545957 2.794897 2.918919 6.964467 6.291483 4.934735 4.283228 6.806543 6.112860 6.386606 5.089805 4.993335 6.307431 4.961721 5.391072 8.482850 8.864232 8.879604 7.811778 8.394355 7.766818 0.000000 5.176466 4.800313 4.471472 3.879010 3.443329 3.162072 5.493166 4.846188 5.861582 2.983935 5.194361 2.191509 4.264691 3.464374 5.461835 1.096353 5.617493 3.978585 5.545812 6.190294 2.179052 3.462079 6.338545 6.907155 6.980002 4.705660 3.266675 2.786632 4.094485 2.537159 5.169093 6.504352 6.554383 6.546782 6.240976 4.760621 5.452100 0.000000 6.079454 6.868508 2.804410 4.858259 5.888557 4.123675 7.673565 5.874853 7.010442 3.402092 7.880489 4.382735 2.172758 4.094083 7.565999 5.775439 1.107179 5.301074 8.261599 6.958879 6.670500 6.473520 8.406548 7.125625 7.872176 4.336967 5.538428 6.541587 3.772631 5.044643 8.233833 8.505151 7.834378 6.780491 8.713577 8.404233 2.771975 6.312837 0.000000 5.719574 5.638931 2.945986 4.080285 4.929509 3.918762 6.552488 5.180560 6.022733 3.301443 6.575561 4.351478 2.176872 4.174070 6.159656 5.725102 1.108028 5.420221 6.970772 5.375274 6.673395 6.546681 7.098955 5.535143 6.438181 3.264179 4.531263 5.801108 3.842424 4.992226 7.273595 7.251691 6.955305 5.625756 7.317884 7.254110 3.017875 6.211766 1.785596 0.000000 4.389999 5.528717 3.433784 3.373438 4.642786 2.888237 6.129288 4.185655 5.314841 2.798919 6.726763 4.164150 2.149789 4.440145 6.698096 5.437955 1.102456 5.826096 7.606171 6.179439 6.601146 6.763747 8.018363 6.674968 7.595710 2.844088 4.577508 5.332447 2.391049 3.908812 6.706370 6.964054 6.088912 5.102300 7.481263 7.285420 3.840241 5.693607 1.781879 1.782448 0.000000 8.821982 7.750030 2.900762 6.805544 6.596114 5.999269 9.020842 8.292972 9.289801 4.529124 7.874666 3.498169 4.231984 2.195085 7.071415 3.978416 5.422222 1.096122 6.741493 7.076943 3.466208 2.185508 6.423493 6.773439 6.442359 6.812317 5.650995 6.758884 6.615574 6.274882 9.210014 9.860343 10.271162 9.445075 8.935007 7.871966 2.879733 5.074675 5.524456 5.701376 6.326538 0.000000 7.731878 4.022407 6.910434 5.742307 4.232222 6.465258 5.124090 6.643591 6.454791 6.232190 2.761512 5.724942 6.925875 6.215551 2.177560 5.339611 7.930738 6.363497 1.097392 3.436022 5.487812 6.002496 2.178449 3.917923 3.442091 5.964073 3.735474 4.255256 7.526897 6.516855 5.174838 5.328698 7.301528 6.739106 3.343005 2.377417 7.549024 5.324741 8.900231 7.731665 8.198843 7.029369 0.000000 6.048051 2.684467 5.955346 4.043249 3.430462 5.278500 3.820879 4.808982 4.382021 5.291243 2.734326 5.790411 5.417207 6.181838 2.166495 6.368570 5.591212 7.051091 3.426720 1.095836 7.199623 7.507276 3.918839 2.187497 3.449880 3.451378 3.187498 4.426532 5.925792 5.971704 4.748278 3.874495 5.395335 3.924053 2.980590 3.797238 6.411331 6.449164 6.626843 4.973775 5.671589 7.590036 4.331406 0.000000 7.680405 6.659113 5.269197 6.174846 5.472064 5.472945 7.555859 7.279452 8.171960 4.791846 6.588371 3.434658 5.704648 3.893974 6.462835 2.172357 7.200968 3.451847 5.980886 7.281508 1.095887 2.181219 6.410790 7.637815 7.241497 6.832671 4.945624 4.885680 6.382708 4.986786 7.207962 8.446593 8.912600 8.799860 7.637729 5.990115 6.026190 2.506784 7.727116 7.715571 7.573088 4.357655 5.581964 7.850539 0.000000 9.172776 7.910207 4.698754 7.317039 6.747690 6.539822 9.072140 8.677980 9.610935 5.356600 7.787386 3.932500 5.694421 3.410777 7.189443 3.452558 7.128934 2.171018 6.556167 7.668481 2.184352 1.095870 6.450439 7.578023 6.990596 7.658313 5.910062 6.522209 7.352529 6.410970 8.975726 9.918974 10.499639 10.013777 8.857365 7.430916 5.077361 4.354661 7.426169 7.520881 7.818591 2.511965 6.442129 8.337698 2.498517 0.000000 9.505203 5.834717 6.953212 7.214118 5.917460 7.764852 7.153177 8.379934 8.305412 7.094224 4.734943 6.446636 7.369872 6.369072 3.449073 6.325312 8.317014 6.189200 2.178349 3.919081 6.126614 6.055934 1.095914 3.439580 2.179404 7.147970 5.078493 6.193699 8.780061 8.027393 7.422904 7.326321 9.273691 8.355866 5.249782 4.727648 7.289906 6.712424 9.137340 7.935001 8.866886 6.482095 2.504949 5.014636 6.373541 6.252614 0.000000 8.206476 5.017430 6.011978 5.962652 5.386380 6.821339 6.296461 7.026492 6.829885 6.295509 4.729224 6.518343 5.982149 6.346801 3.448700 7.231058 6.130506 6.904901 3.916922 2.176589 7.713530 7.563517 3.438620 1.096344 2.180212 5.245620 4.702662 6.328025 7.464796 7.606561 7.145332 6.356020 7.871128 6.314951 5.034308 5.591245 6.108033 7.652401 6.944877 5.283774 6.605485 7.094376 5.014254 2.521839 8.448797 8.205252 4.346774 0.000000 9.711670 6.216965 6.528649 7.312126 6.378600 7.924914 7.615633 8.543992 8.462987 7.130612 5.466199 6.821245 6.951626 6.440323 3.940861 7.212720 7.524242 6.478672 3.443725 3.444772 7.234578 6.881162 2.180735 2.183719 1.095980 6.868943 5.474606 7.033263 8.762514 8.502820 8.209193 7.733294 9.512834 8.196719 5.893332 5.937743 6.585391 7.765587 8.252112 6.863769 8.182015 6.521716 4.347883 4.358690 7.800998 7.217051 2.513001 2.514418 0.000000 C22H24N2O 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 0 308.24819999999977 AuxInfo=1/0/N:17,25,23,24,21,22,19,20,16,18,9,7,6,11,5,13,15,4,12,10,14,8,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.3,17.3,19.3,20.3,21.3,22.3,25.1/rA:49O1NNCCCCC3CC3CC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2;s1s4;s7s8;s6;s2;s10;s3s10;s3s12;s11;s12;s13;s14;s15;s15;s16;s18s21;s19;s20;s23s24;s4;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s3;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2190704 0.1954637 0.1333926 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= 19701 NPrTT= 100278 LenC2= 17387 LenP2D= 53827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.43D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 293 293 293 294 294 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1035.66435847530 -1035.72763442915 -0.063275953850 -1035.95670285520 -0.229068426051 -1035.12411329921 0.832589555992 -1035.99644604350 -0.872332744294 -1036.07777123741 -0.081325193911 -1036.07940503103 -0.001633793622 -1036.07956538790 -0.000160356863 -1036.07960936329 -0.000043975394 -1036.07969181864 -0.000082455355 -1036.07970079642 -0.000008977775 -1036.07969575728 0.000005039135 -1036.07970170044 -0.000005943160 -1036.07970192398 -0.000000223533 -1036.07970192517 -0.000000001197 -1036.07970192533 -0.000000000155 -1036.07970192539 -0.000000000065 -1036.07970193 17 1.030722991429e+03 -6.643487816942e+03 2.459456142387e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289132 IEndB= 289132 NGot= 939524096 MDV= 939340707 LenX= 939340707 LenY= 939251462 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523304 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= 780000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 5.45D+02 1.12D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.26D+02 2.03D+00. 147 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 5.77D-01 5.07D-02. 147 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 2.26D-04 8.22D-04. 95 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 2.84D-08 1.43D-05. 4 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 2.28D-12 8.17D-08. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 2.64D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 690 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.721 -58.219 242.790 -0.467 -16.014 248.368 373.690 -131.880 429.419 -5.069 -34.921 542.249 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9532S 2017-11-23T00:17:40.000+01:00 -18.75317 -14.03348 -13.99721 -9.98369 -9.93448 -9.93148 -9.92890 -9.92841 -9.92039 -9.91132 -9.90956 -9.90450 -9.90432 -9.90382 -9.90363 -9.90318 -9.90223 -9.89845 -9.89819 -9.89394 -9.89392 -9.89266 -9.89239 -9.89050 -9.88894 -0.94740 -0.88983 -0.85243 -0.77318 -0.75481 -0.73762 -0.71552 -0.69786 -0.68302 -0.68138 -0.66995 -0.65636 -0.63359 -0.61393 -0.60673 -0.56771 -0.54776 -0.54353 -0.53919 -0.52064 -0.51706 -0.49437 -0.47553 -0.47147 -0.45864 -0.43651 -0.43188 -0.42374 -0.41519 -0.41037 -0.40314 -0.39806 -0.39438 -0.38860 -0.38644 -0.38021 -0.37517 -0.36899 -0.36584 -0.36099 -0.35761 -0.35199 -0.35167 -0.34774 -0.33846 -0.33286 -0.32636 -0.31603 -0.30913 -0.30796 -0.30231 -0.29967 -0.29536 -0.29109 -0.28852 -0.28217 -0.28087 -0.23413 -0.22281 -0.21738 -0.19538 -0.18971 -0.17435 -0.16783 -0.06365 -0.03672 -0.03522 -0.03424 -0.00327 0.03127 0.05589 0.06714 0.08367 0.08946 0.09214 0.09806 0.09886 0.10864 0.11502 0.11672 0.12045 0.12548 0.12639 0.13445 0.13608 0.13703 0.14034 0.14095 0.14286 0.14676 0.15395 0.15599 0.16146 0.16484 0.16525 0.17044 0.17383 0.17806 0.18140 0.18828 0.19551 0.19844 0.20174 0.20673 0.21348 0.21659 0.22335 0.22892 0.23465 0.23941 0.24023 0.24764 0.24991 0.25862 0.26682 0.27013 0.27480 0.27597 0.28522 0.28936 0.29547 0.29948 0.30201 0.30655 0.31460 0.31678 0.32346 0.32477 0.32817 0.33462 0.34670 0.34817 0.35228 0.35563 0.35797 0.36332 0.36866 0.37173 0.37436 0.37805 0.38014 0.38531 0.38956 0.39476 0.39739 0.40330 0.40987 0.41326 0.41560 0.41759 0.42005 0.42970 0.42985 0.43512 0.44435 0.44898 0.45894 0.46291 0.46666 0.47098 0.48258 0.49356 0.49736 0.50007 0.51609 0.52021 0.53509 0.53712 0.54827 0.55351 0.55744 0.57157 0.57802 0.59004 0.60173 0.60955 0.61142 0.61607 0.63028 0.63108 0.63591 0.64010 0.66044 0.67136 0.68530 0.70237 0.71696 0.72054 0.72808 0.74673 0.75403 0.79806 0.81219 0.82210 0.82433 0.83468 0.84424 0.84804 0.87962 0.88235 0.90146 0.90991 0.91431 0.92454 0.92941 0.93918 0.94469 0.96258 0.96584 0.98491 0.99003 0.99538 1.00602 1.02389 1.03795 1.04271 1.05016 1.05776 1.07344 1.09047 1.09795 1.11619 1.12054 1.13785 1.14629 1.14807 1.15492 1.16699 1.18325 1.19086 1.19464 1.21918 1.24086 1.26077 1.26945 1.30065 1.31521 1.32434 1.34696 1.35516 1.39195 1.46885 1.47690 1.48591 1.49863 1.53225 1.56315 1.66578 22.32311 22.34710 22.45139 22.51245 22.53558 22.55935 22.56785 22.57984 22.59300 22.60539 22.62842 22.63357 22.65867 22.66677 22.67040 22.68299 22.69286 22.69669 22.71612 22.77533 22.78110 22.81876 31.51976 31.54538 41.53740 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O N N 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 -0.201022 -0.093661 -0.458771 -0.131924 -0.423920 -0.639026 -0.361584 0.148044 -0.510085 0.269892 -0.503193 0.116222 0.142160 0.220864 0.458841 -0.412913 -0.811346 -0.362189 -0.442501 -0.371950 -0.267836 -0.222835 -0.217066 -0.227698 -0.244216 0.254810 0.274222 0.183837 0.239573 0.235172 0.190406 0.217303 0.231460 0.232412 0.221113 0.199874 0.297857 0.226719 0.232271 0.239986 0.252191 0.225035 0.231435 0.255462 0.216886 0.218124 0.224230 0.221664 0.225671 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 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 -0.201022 -0.093661 -0.160915 0.122885 0.034139 -0.164281 0.046125 0.148044 -0.046213 0.269892 -0.082206 0.116222 0.142160 0.220864 0.458841 -0.186194 -0.086898 -0.137153 -0.211065 -0.116488 -0.050949 -0.004712 0.007164 -0.006034 -0.018544 0.00000 4.44270355e-02 1.10891196e+00 9.55887706e-01 2.28721139e+02 -5.82189732e+01 2.42790095e+02 -4.66503462e-01 -1.60137504e+01 2.48367502e+02 -8.0519 -2.5137 0.0002 0.0005 0.0008 6.3568 8.7256 20.4087 23.5709 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4733 20.3821 23.3951 32.8144 43.4805 56.9267 76.5065 106.0302 121.5006 135.3501 137.9695 176.1889 188.3440 204.8473 238.2349 264.2771 275.1442 290.8411 304.2957 330.3274 344.7837 371.1283 405.6136 427.9079 430.6057 450.7918 465.8184 483.8299 494.9114 498.5970 519.0993 542.9990 577.1712 587.2628 602.8909 616.5168 647.2265 659.0616 687.2962 704.7826 728.0205 741.0012 746.0610 753.4592 775.6261 808.9707 814.1721 831.2086 846.9590 858.0124 861.1003 882.7476 909.4176 917.0443 925.3312 964.3025 964.8523 967.6985 980.7369 983.0827 990.1651 994.8487 1005.2276 1010.5552 1025.1188 1033.0844 1039.8450 1066.4605 1080.4764 1094.3802 1110.9400 1120.5048 1131.3204 1147.5322 1151.9536 1168.2999 1169.8508 1174.5749 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