Gaussian 09 GINC-KIMIK2020 CBGUSER 000188533 EM64L-G09RevD.01 25-Oct-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 302.2221999999998 0 1 AuxInfo=1/0/N:24,18,19,20,22,23,17,21,10,15,16,9,8,11,12,13,7,6,14,5,3,4,2,1/E:(2,3)/CRV:6.3,7.3,8.3,10.3,13.3,15.3,16.3,17.3,19.3,24.1/rA:51O1ONNNCC3C3CCCC3C3C3C3CC3CCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s6;s8;s5s10;s3s7;s4s7;s1s5s6;s4s8;s2s11;s12;s9;s9;s3;s13;s4;s17s21;s22;s6;s9;s10;s10;s11;s15;s5;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s22;s23;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1121.inp" -scrdir="/scratch/" chk=000188533.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 000188533 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 24 24 24 14 16 51 6 12 20 13 15 22 11 14 31 9 14 25 8 12 13 10 15 18 19 26 11 27 28 16 29 17 21 30 32 33 23 34 35 36 37 38 39 40 41 42 43 23 44 24 45 46 47 48 49 50 1.212 1.4335 0.9784 1.5021 1.458 1.4853 1.4 1.4117 1.4746 1.4914 1.4314 1.0291 1.5483 1.5486 1.1212 1.4476 1.4189 1.4419 1.486 1.3888 1.5334 1.5324 1.1197 1.5496 1.1146 1.1117 1.5435 1.1251 1.3901 1.4131 1.0762 1.1046 1.1061 1.4169 1.0872 1.094 1.0957 1.1003 1.0953 1.0963 1.0986 1.1044 1.1036 1.1038 1.38 1.0842 1.5273 1.1149 1.1153 1.0899 1.0981 1.0961 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 16 6 6 12 13 13 15 11 11 14 3 3 3 9 9 14 8 8 12 7 7 10 6 6 6 18 18 19 8 8 8 11 11 27 5 5 5 10 10 16 3 3 7 4 4 7 1 1 5 4 4 8 2 2 2 11 11 32 12 12 23 9 9 9 35 35 36 9 9 9 38 38 39 3 3 3 41 41 42 13 13 23 4 4 4 24 24 45 17 17 21 22 22 22 48 48 49 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 51 12 20 20 15 22 22 14 31 31 9 14 25 14 25 25 12 13 13 10 15 15 18 19 26 19 26 26 11 27 28 27 28 28 10 16 29 16 29 29 7 17 17 7 21 21 5 6 6 8 30 30 11 32 33 32 33 33 23 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 23 44 44 24 45 46 45 46 46 21 47 47 48 49 50 49 50 50 110.4575 112.4111 117.046 113.1998 108.4831 126.2435 124.9496 114.6472 111.097 114.9803 118.2767 97.2929 110.8424 112.1711 107.4521 110.5043 135.829 106.7115 117.4549 128.2735 107.5472 124.1661 109.5003 110.7965 108.7704 110.2439 108.0317 109.439 114.0924 109.1985 110.1963 108.754 108.1809 106.1043 110.567 108.2693 108.0954 112.3832 108.3697 109.0596 117.6966 122.6619 119.6407 107.7752 129.5347 122.6768 121.1303 124.9542 113.8936 109.4485 121.8454 128.6936 109.8812 109.6845 102.9248 111.634 112.6066 109.7527 121.2787 120.2095 118.5117 112.5051 111.0443 111.0925 107.3658 107.8552 106.7126 111.9549 110.8954 111.6244 107.1373 107.7426 107.2452 108.504 108.5881 114.7821 107.5191 108.7322 108.4853 117.4465 120.6836 121.8698 111.6721 108.7881 108.7769 110.3786 110.4038 106.6717 121.5006 118.4137 120.0853 111.7334 111.1443 111.7358 107.6228 106.829 107.5335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D140 D141 51 51 51 12 12 12 20 20 20 6 6 20 20 6 6 6 12 12 12 15 15 22 22 13 13 22 22 13 13 13 15 15 15 14 14 14 31 31 31 11 11 31 31 3 3 3 14 14 14 25 25 25 3 3 9 9 25 25 12 12 13 13 8 8 13 13 8 8 12 12 7 7 7 15 15 15 7 7 10 10 6 6 6 19 19 19 26 26 26 6 6 6 18 18 18 26 26 26 8 8 8 27 27 27 28 28 28 5 5 5 10 10 10 29 29 29 3 3 7 7 4 4 7 7 12 12 34 34 13 13 44 44 4 4 4 45 45 45 46 46 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 22 22 16 16 16 6 6 6 6 6 6 12 12 12 12 20 20 20 20 20 20 13 13 13 13 15 15 15 15 22 22 22 22 22 22 11 11 11 11 11 11 14 14 14 14 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 10 10 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 11 32 33 9 14 25 9 14 25 7 17 7 17 41 42 43 41 42 43 7 21 7 21 8 30 8 30 24 45 46 24 45 46 10 16 29 10 16 29 1 6 1 6 18 19 26 18 19 26 18 19 26 1 5 1 5 1 5 10 15 10 15 3 17 3 17 4 21 4 21 11 27 28 11 27 28 4 30 4 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 5 16 29 5 16 29 5 16 29 2 32 33 2 32 33 2 32 33 23 34 23 34 23 44 23 44 21 47 21 47 17 47 17 47 48 49 50 48 49 50 48 49 50 -65.7878 57.2877 174.0548 126.2925 -113.6516 1.5992 -7.2576 112.7982 -131.9509 102.584 -77.0882 -122.028 58.2998 -59.4384 -176.0191 62.3995 167.3624 50.7817 -70.7997 -1.7042 179.6157 -175.4026 5.9173 1.9401 -179.242 175.74 -5.4422 81.151 -156.7768 -40.9452 -91.5525 30.5197 146.3513 73.1873 -163.2959 -45.2843 -59.2699 64.2469 -177.7415 48.7326 -129.6425 179.3242 0.9491 168.4872 -69.6997 50.6362 56.4718 178.2849 -61.3793 -65.17 56.6431 176.9789 -96.9187 81.3842 27.6836 -154.0135 147.5615 -34.1356 0.7687 179.4741 -178.3955 0.3098 0.9718 -179.3457 -179.9302 -0.2477 0.863 179.6536 -178.4808 0.3099 -86.6739 35.2391 151.4102 94.818 -143.269 -27.0979 -1.3703 179.9163 177.4013 -1.312 57.3177 177.6871 -63.7152 -64.8266 55.5428 174.1404 175.6294 -64.0012 54.5964 -58.7825 -178.384 62.0978 62.5935 -57.008 -176.5261 -178.7195 61.6791 -57.8391 54.4116 -66.695 172.7159 -67.7456 171.1478 50.5587 177.4299 56.3234 -64.2657 170.3844 48.4629 -75.5224 -67.2006 170.8779 46.8926 52.99 -68.9315 167.0832 179.9466 -0.0113 0.2805 -179.6774 178.1205 -1.7518 -0.3863 179.7414 -0.3672 179.8572 179.5914 -0.1842 0.4051 -179.8229 -179.7242 0.0477 -59.0625 -179.3019 60.5708 179.7847 59.5453 -60.5821 62.0934 -58.146 -178.2733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 301 306 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 51 51 51 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= 99375 LenC2= 17519 LenP2D= 54860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.24D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 301 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00242 0.00264 0.00312 0.00332 0.00404 0.00407 0.00489 0.00620 0.00966 0.01197 0.01249 0.01305 0.01357 0.01541 0.01648 0.01822 0.01876 0.01935 0.02009 0.02062 0.02097 0.02127 0.02194 0.02389 0.02749 0.02927 0.03567 0.03647 0.04051 0.04331 0.04473 0.04576 0.04719 0.04955 0.05069 0.05365 0.05420 0.05469 0.05477 0.05513 0.05565 0.05577 0.05646 0.05707 0.05819 0.05982 0.07103 0.07397 0.07679 0.08385 0.09020 0.09492 0.09583 0.11535 0.11789 0.12911 0.13900 0.14115 0.14847 0.15203 0.15474 0.15603 0.15832 0.15903 0.15983 0.15995 0.15996 0.16000 0.16000 0.16002 0.16004 0.16011 0.16045 0.16102 0.16152 0.16191 0.16444 0.17202 0.17460 0.18835 0.20605 0.21930 0.22005 0.22198 0.22532 0.23312 0.23649 0.23947 0.24389 0.24578 0.24906 0.24949 0.25045 0.26894 0.27713 0.28173 0.28339 0.29300 0.29339 0.29709 0.31181 0.31572 0.31617 0.32017 0.32123 0.32256 0.32418 0.32512 0.33021 0.33032 0.33168 0.33190 0.33329 0.33513 0.33740 0.33863 0.33908 0.33964 0.34086 0.34103 0.34144 0.34180 0.34222 0.34322 0.34517 0.34872 0.35150 0.35359 0.35483 0.35979 0.36485 0.36613 0.38140 0.39891 0.40908 0.41484 0.42421 0.42978 0.43050 0.43441 0.44297 0.46309 0.46599 0.48978 0.51644 0.88556 RFO step: Lambda=-8.21759261D-08. 1 2 3 0.00128277 0.00000137 0.00000000 0.00000099 0.00000010 0.00000010 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 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 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2.81471 2.72139 2.78496 2.64825 2.64246 2.78109 2.79851 2.63992 1.93860 2.92354 2.93539 2.09368 2.77038 2.72529 2.74061 2.85800 2.64018 2.92324 2.91784 2.09358 2.96562 2.08652 2.09003 2.90980 2.09205 2.67429 2.66958 2.05910 2.09635 2.08657 2.68628 2.06987 2.09400 2.08901 2.08532 2.09381 2.08929 2.08745 2.09615 2.08398 2.09791 2.65945 2.06937 2.91951 2.08789 2.08919 2.07034 2.08614 2.08869 2.08632 1.89738 2.08566 2.07682 2.08752 1.88894 2.19787 2.19265 2.06775 2.00317 2.01909 1.99982 1.79815 1.86647 1.97126 1.90014 1.92355 2.37252 1.85874 2.05182 2.28594 1.85344 2.14039 1.91914 1.93867 1.87621 1.94165 1.87862 1.90735 1.98289 1.95274 1.90760 1.87088 1.87393 1.87091 1.91396 1.91593 1.85736 1.97754 1.88188 1.91305 2.16461 2.05596 2.06239 1.88629 2.24018 2.15609 2.13126 2.14241 1.98788 1.93653 2.11175 2.23476 1.95107 1.94679 1.81818 1.90933 1.93527 1.90138 2.13854 2.05083 2.09304 1.93681 1.92794 1.94013 1.87787 1.89578 1.88327 1.93548 1.92966 1.94413 1.87848 1.88281 1.89109 1.96093 1.90462 1.94298 1.89489 1.87746 1.88067 2.04883 2.12386 2.11045 1.97438 1.88149 1.89225 1.92117 1.92528 1.86551 2.10620 2.08519 2.09133 1.93887 1.92373 1.93324 1.88960 1.88764 1.88928 -1.15862 0.98536 3.03374 2.45542 -1.67956 0.34813 -0.96105 1.18716 -3.06834 1.74380 -1.42098 -1.12122 1.99719 -0.68684 -2.78939 1.42021 2.17958 0.07703 -1.99655 -0.03685 3.06751 -3.08981 0.01456 0.02162 -3.10346 3.07491 -0.05017 1.44595 -2.70888 -0.69529 -1.59201 0.53635 2.54994 1.26117 -2.83874 -0.76986 -1.22590 0.95737 3.02626 0.53080 -2.39431 3.01208 0.08697 -3.13683 -0.97986 1.10601 1.09439 -3.03182 -0.94595 -1.04823 1.10874 -3.08857 -1.62102 1.30252 0.54609 -2.81355 2.67561 -0.68403 -0.09691 3.13373 3.02799 -0.02456 -0.11445 3.05040 3.04519 -0.07314 0.03790 -3.06867 -3.11678 0.05983 -1.29371 0.82774 2.89712 1.74630 -2.41544 -0.34605 0.00245 3.12607 -3.05933 0.06429 1.06009 3.14130 -1.05176 -1.09514 0.98607 3.07619 3.09893 -1.10305 0.98707 -1.13675 3.06421 0.96046 1.00731 -1.07492 3.10451 3.07927 0.99704 -1.10671 1.01158 -1.13572 3.02706 -1.15488 2.98101 0.86060 3.12294 0.97564 -1.14477 3.10256 0.93740 -1.16006 -1.03441 3.08361 0.98615 1.06841 -1.09675 3.08898 -3.08362 0.01578 0.03618 3.13558 -3.10352 0.02860 -0.00439 3.12773 0.02087 3.12965 -3.07755 0.03124 -0.03641 3.13810 3.11458 0.00591 -1.04265 -3.13712 1.05564 3.13456 1.04010 -1.05033 1.08011 -1.01435 -3.10478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000012 0.008757 0.001283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.453031e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 24 24 24 14 16 51 6 12 20 13 15 22 11 14 31 9 14 25 8 12 13 10 15 18 19 26 11 27 28 16 29 17 21 30 32 33 23 34 35 36 37 38 39 40 41 42 43 23 44 24 45 46 47 48 49 50 1.2719 1.4718 0.9906 1.4894 1.4401 1.4737 1.4014 1.3983 1.4717 1.481 1.397 1.0259 1.5471 1.5533 1.1079 1.466 1.4421 1.4503 1.5124 1.3971 1.5469 1.544 1.1079 1.5693 1.1041 1.106 1.5398 1.1071 1.4151 1.4127 1.0896 1.1093 1.1042 1.4215 1.0953 1.1081 1.1055 1.1035 1.108 1.1056 1.1046 1.1092 1.1028 1.1102 1.4073 1.0951 1.5449 1.1049 1.1055 1.0956 1.1039 1.1053 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 16 6 6 12 13 13 15 11 11 14 3 3 3 9 9 14 8 8 12 7 7 10 6 6 6 18 18 19 8 8 8 11 11 27 5 5 5 10 10 16 3 3 7 4 4 7 1 1 5 4 4 8 2 2 2 11 11 32 12 12 23 9 9 9 35 35 36 9 9 9 38 38 39 3 3 3 41 41 42 13 13 23 4 4 4 24 24 45 17 17 21 22 22 22 48 48 49 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 51 12 20 20 15 22 22 14 31 31 9 14 25 14 25 25 12 13 13 10 15 15 18 19 26 19 26 26 11 27 28 27 28 28 10 16 29 16 29 29 7 17 17 7 21 21 5 6 6 8 30 30 11 32 33 32 33 33 23 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 23 44 44 24 45 46 45 46 46 21 47 47 48 49 50 49 50 50 108.7112 119.499 119.0012 119.6029 108.2289 125.9362 125.616 118.4665 114.7717 115.68 114.5777 103.0253 106.9418 112.9478 108.8673 110.2151 135.9343 106.4993 117.56 130.9731 106.1944 122.6381 109.9589 111.0762 107.4944 111.2511 107.6381 109.2845 113.6132 111.8845 109.2989 107.1846 107.3747 107.1931 109.6597 109.7698 106.4145 113.3158 107.8215 109.6117 124.02 117.7989 118.1687 108.0748 128.3564 123.5333 122.1075 122.7513 113.9001 110.9539 120.9969 128.0417 111.7892 111.5446 104.1737 109.3965 110.8829 108.9388 122.5281 117.5044 119.9237 110.9715 110.4649 111.1647 107.5953 108.6193 107.8976 110.897 110.5615 111.3913 107.628 107.8739 108.3527 112.3378 109.1373 111.3291 108.5656 107.5749 107.7539 117.3916 121.6885 120.9176 113.118 107.8097 108.4125 110.0843 110.3089 106.8806 120.6752 119.4725 119.8256 111.083 110.2252 110.7691 108.2678 108.1548 108.2453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D139 D140 51 51 51 12 12 12 20 20 20 6 6 20 20 6 6 6 12 12 12 15 15 22 22 13 13 22 22 13 13 13 15 15 15 14 14 14 31 31 31 11 11 31 31 3 3 3 14 14 14 25 25 25 3 3 9 9 25 25 12 12 13 13 8 8 13 13 8 8 12 12 7 7 7 15 15 15 7 7 10 10 6 6 6 19 19 19 26 26 26 6 6 6 18 18 18 26 26 26 8 8 8 27 27 27 28 28 28 5 5 5 10 10 10 29 29 29 3 3 7 7 4 4 7 7 12 12 34 34 13 13 44 44 4 4 4 45 45 45 46 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 22 16 16 16 6 6 6 6 6 6 12 12 12 12 20 20 20 20 20 20 13 13 13 13 15 15 15 15 22 22 22 22 22 22 11 11 11 11 11 11 14 14 14 14 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 8 8 8 8 12 12 12 12 13 13 13 13 10 10 10 10 10 10 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 11 32 33 9 14 25 9 14 25 7 17 7 17 41 42 43 41 42 43 7 21 7 21 8 30 8 30 24 45 46 24 45 46 10 16 29 10 16 29 1 6 1 6 18 19 26 18 19 26 18 19 26 1 5 1 5 1 5 10 15 10 15 3 17 3 17 4 21 4 21 11 27 28 11 27 28 4 30 4 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 5 16 29 5 16 29 5 16 29 2 32 33 2 32 33 2 32 33 23 34 23 34 23 44 23 44 21 47 21 47 17 47 17 47 48 49 50 48 49 50 48 49 -66.4049 56.4387 173.8002 140.6645 -96.2519 19.9306 -55.0658 68.0178 -175.7997 99.897 -81.4157 -64.2774 114.41 -39.2383 -159.6988 81.4853 125.0148 4.5543 -114.2616 -2.143 175.723 -176.9963 0.8698 1.2707 -177.8072 176.1447 -2.9332 82.975 -155.0651 -39.6994 -91.0087 30.9512 146.3169 72.2166 -162.6816 -44.146 -70.2599 54.8419 173.3775 30.4192 -137.1728 172.5651 4.9731 -179.7257 -56.1374 63.3725 62.7075 -173.7042 -54.1944 -60.0607 63.5276 -176.9625 -92.8239 74.6778 31.339 -161.1593 153.3531 -39.1452 -5.5076 179.577 173.5073 -1.4081 -6.5674 174.7498 174.4981 -4.1848 2.1917 -175.8009 -178.5811 3.4263 -74.175 47.3649 165.9311 100.0242 -138.4358 -19.8696 0.1217 179.118 -175.3207 3.6757 60.7542 180.0019 -60.2471 -62.732 56.5157 176.2667 177.5662 -63.1861 56.5649 -65.1279 175.5689 55.0311 57.7184 -61.5848 177.8774 176.4371 57.1339 -63.4039 57.9775 -65.0536 173.4484 -66.1477 170.8211 49.3232 178.9569 55.9257 -65.5723 177.7913 53.7338 -66.4389 -59.2383 176.7042 56.5315 61.2499 -62.8076 177.0197 -176.6981 0.8895 2.0677 179.6553 -177.8208 1.6309 -0.2546 179.1971 1.1958 179.3129 -176.3353 1.7818 -2.0823 179.8072 178.4616 0.3511 -59.7576 -179.7616 60.4648 179.566 59.562 -60.2116 61.8563 -58.1477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-0.11940 -0.02845 0.11940 0.03692 0.07602 0.13199 -0.04458 -0.05622 -0.44124 -0.04757 -0.42966 -0.35686 1.20893 1.09587 0.76102 -0.03627 0.51223 0.08546 -0.20420 0.01383 0.12423 0.11198 0.10014 -0.35846 0.19969 0.01770 0.13997 -0.12924 0.36126 0.01775 -0.24895 -0.37033 0.08024 0.28795 0.17761 -0.24063 -0.04102 -0.03755 0.00191 -0.18747 0.02995 0.11320 0.17346 -0.04798 -0.11815 0.01671 -0.08863 0.22196 -0.28596 0.14614 -0.05435 -0.03933 -0.05684 -0.01534 -0.03552 -0.08750 -0.01291 -0.06107 -0.29452 -0.06293 -0.01100 0.08448 -0.04592 0.02080 -0.03835 0.10128 0.11557 -0.33239 0.01359 0.00192 -0.00999 0.00347 -0.00216 -0.01320 -0.00123 0.01109 0.01424 0.00900 0.02651 -0.02542 0.00881 0.00234 -0.01783 0.00030 0.00340 -0.00291 -0.00146 0.00410 -0.00544 -0.00502 0.00007 -0.02765 -0.00259 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 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 50 H 1S 2S 51 H 1S 2S 1 3.6042 2.4487 1.0194 4.4749 -133.7945 -142.2450 -144.5526 -3.7353 3.0607 1.7375 6.4028 -2.0476 -4.3552 -3.7353 3.0607 1.7375 121.2102 7.4420 -9.5889 -25.6790 53.4759 12.8129 -7.9460 -1.2345 -5.0731 6.5788 -5745.7415 -3452.1000 -859.3323 104.3970 25.2805 436.3232 40.4781 24.3911 -38.6870 -1722.1896 -1188.8281 -761.4446 -5.8313 23.8863 55.5322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2221999999998 AuxInfo=1/0/N:24,18,19,20,22,23,17,21,10,15,16,9,8,11,12,13,7,6,14,5,3,4,2,1/E:(2,3)/CRV:6.3,7.3,8.3,10.3,13.3,15.3,16.3,17.3,19.3,24.1/rA:51O1ONNNCC3C3CCCC3C3C3C3CC3CCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s6;s8;s5s10;s3s7;s4s7;s1s5s6;s4s8;s2s11;s12;s9;s9;s3;s13;s4;s17s21;s22;s6;s9;s10;s10;s11;s15;s5;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s22;s23;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3409498 0.1918586 0.1386289 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= 284 284 284 286 286 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 99375 LenC2= 17488 LenP2D= 54653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.69D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 283 284 284 284 284 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1053.01779109379 -1053.06591634660 -0.048125252805 -1053.37857737871 -0.312661032110 -1053.33337319698 0.045204181725 -1053.49478089469 -0.161407697710 -1053.50489474715 -0.010113852455 -1053.50620101734 -0.001306270186 -1053.50661915669 -0.000418139353 -1053.50663365764 -0.000014500947 -1053.50677460884 -0.000140951208 -1053.50678006620 -0.000005457357 -1053.50677762506 0.000002441142 -1053.50678105032 -0.000003425265 -1053.50678111073 -0.000000060410 -1053.50678111234 -0.000000001602 -1053.50678111259 -0.000000000256 -1053.50678111266 -0.000000000068 -1053.50678111261 0.000000000048 -1053.50678111 18 1.048964838518e+03 -6.900582103558e+03 2.574795530185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. 1.41798298e+00 9.63395449e-01 4.01044738e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.052981008 -0.034629307 -0.041311305 0.019580845 -0.016120555 -0.013050283 0.001256317 0.027200309 -0.000301414 0.003982447 -0.005895619 -0.001085283 -0.004094942 0.007388495 -0.014425253 -0.007877068 -0.014552705 0.005682692 0.011677240 0.004467203 0.003599160 -0.000715775 -0.001125698 -0.001885419 0.001881255 -0.001363245 -0.006833282 -0.008724709 -0.006634885 -0.017930951 -0.005335003 -0.008611204 0.011902251 -0.005518915 -0.019312575 -0.008395923 0.004164067 -0.002454845 -0.000956488 0.051931541 0.026096190 0.054368219 0.000935218 0.018902161 0.003641448 -0.003105209 0.004625089 0.001507302 0.001061831 0.009854918 0.002251350 -0.005310615 -0.008911969 -0.001935063 -0.001594281 0.005206608 -0.003683207 0.000971011 -0.012064573 -0.005911826 0.014725365 -0.016098281 -0.001989937 0.001025301 0.003036726 -0.008170917 -0.012503076 0.014838017 0.001861427 0.001346537 -0.000780770 0.007332167 -0.000977524 -0.001185990 -0.007690250 0.003370112 0.000728237 0.007245439 0.001937284 -0.003040767 0.005255964 -0.000995476 0.000355662 0.003576026 0.006047357 0.006924288 0.007249374 0.005651154 -0.006852170 -0.002069647 -0.001904885 0.001749974 -0.000318333 -0.004100883 0.005469432 0.003648267 -0.004795364 0.004091381 0.002570477 -0.004948578 0.002441612 -0.000210635 0.005241807 0.002516522 0.006927468 -0.005493265 0.004470275 -0.000111952 0.000511402 -0.001610549 -0.000406284 0.003889895 0.000208719 0.006881578 -0.006193497 0.001770694 0.000176183 -0.000202847 0.003743921 0.000854141 -0.000428336 0.001387511 -0.001016077 0.000404995 -0.000266540 0.000799625 0.000667762 0.002364013 -0.002875988 0.006176541 0.004049023 0.002094366 -0.004564620 0.003917462 0.002379778 -0.002395676 -0.005018111 0.000965579 0.001179010 0.003893086 0.001362054 -0.002231945 0.003941368 0.000864090 0.006282580 0.000730836 0.000629473 -0.001475639 -0.004609654 -0.000713775 -0.007429738 -0.005229721 -0.002346404 0.054368219 0.011034202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1053.53226037121 -1053.53224221142 0.000018159786 -1053.53248510859 -0.000242897166 -1053.53248390007 0.000001208515 -1053.53248594812 -0.000002048052 -1053.53248954238 -0.000003594253 -1053.53248977548 -0.000000233099 -1053.53248977886 -0.000000003382 -1053.53248977921 -0.000000000357 -1053.53248977927 -0.000000000058 -1053.53248977934 -0.000000000063 -1053.53248978 11 1.048237222960e+03 -6.882259849529e+03 2.566026569190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. (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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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|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|50 H 1S|2S|51 H 1S|2S 1.13240 0.85926 0.96870 0.83198 1.12635 1.24213 1.05521 0.29417 0.35289 0.33701 1.13228 0.85957 0.94257 0.89066 1.14411 1.08518 1.23469 0.38914 0.30622 0.44271 1.15933 0.83084 0.81509 0.81875 0.91422 1.17409 0.93710 0.08760 0.40091 0.09971 1.15917 0.83103 0.82279 0.71807 0.97301 0.98387 1.12970 0.06378 0.10611 0.38693 1.15934 0.83088 0.83338 0.77592 0.97310 1.02610 1.06022 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|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|50 H 1S|2S|51 H 1S|2S 1.13250 0.85918 0.96971 0.86414 1.12122 1.22351 1.03574 0.34058 0.38360 0.33724 1.13237 0.85949 0.94728 0.90771 1.13010 1.06193 1.24093 0.40032 0.29815 0.45851 1.15909 0.83118 0.79362 0.78020 0.94314 1.22925 0.91013 0.11313 0.45085 0.04847 1.15916 0.83104 0.82346 0.70903 0.97265 1.00219 1.11891 0.05499 0.12997 0.36548 1.15923 0.83099 0.82671 0.74883 0.98281 1.03551 1.07341 0.15028 0.20841 0.33257 1.17441 0.81389 0.73105 0.64004 0.87245 0.84783 0.86050 0.08839 0.05602 0.14175 1.17431 0.81367 0.74187 0.52515 0.90181 0.88609 0.82791 -0.01378 0.01653 0.20537 1.17428 0.81386 0.73926 0.42064 0.89728 0.87492 0.84030 -0.14636 -0.12318 0.16621 1.17432 0.81411 0.72413 0.55872 0.85008 0.86016 0.90791 0.06215 -0.01518 0.11148 1.17424 0.81410 0.71701 0.71856 0.90738 0.89274 0.88241 0.16179 0.13217 0.15006 1.17440 0.81404 0.73463 0.57447 0.89276 0.84306 0.84503 0.10268 0.09819 0.05792 1.17438 0.81381 0.75406 0.39812 0.82983 0.90257 0.82915 -0.17794 -0.04118 0.18503 1.17432 0.81387 0.75792 0.33677 0.86275 0.88464 0.84828 -0.07680 -0.03888 0.14935 1.17459 0.81386 0.78836 0.30030 0.81409 0.88371 0.76274 0.09019 0.09734 0.11784 1.17435 0.81405 0.75454 0.53730 0.91333 0.85938 0.82896 0.10608 0.18733 0.25847 1.17441 0.81415 0.73893 0.64582 0.91111 0.80926 0.86325 0.17244 0.14614 0.12538 1.17438 0.81395 0.75076 0.55749 0.92418 0.88279 0.80839 0.13118 0.12597 0.23239 1.17425 0.81429 0.72312 0.70873 0.89790 0.92637 0.88159 0.19376 0.23619 0.17581 1.17426 0.81429 0.72343 0.70441 0.92009 0.86645 0.91634 0.22712 0.14372 0.23382 1.17425 0.81431 0.72987 0.72199 0.95125 0.95430 0.77873 0.21938 0.22637 0.10464 1.17431 0.81411 0.74540 0.54031 0.93526 0.88562 0.81642 0.15122 0.08652 0.23548 1.17430 0.81430 0.73469 0.63534 0.76339 0.96323 0.91283 0.08140 0.18802 0.10616 1.17439 0.81412 0.75082 0.54185 0.90590 0.90227 0.80010 -0.03119 0.14554 0.23258 1.17425 0.81438 0.72659 0.68111 0.92086 0.92470 0.86344 0.20867 0.22637 0.12258 0.51518 0.24331 0.51469 0.25164 0.51431 0.23754 0.51022 0.26669 0.51165 0.23145 0.51342 0.20650 0.49706 0.19402 0.51334 0.26564 0.51582 0.25892 0.51445 0.23669 0.51069 0.29505 0.51087 0.27669 0.51026 0.23199 0.51054 0.29227 0.51103 0.27511 0.51041 0.25874 0.50974 0.24166 0.51171 0.25667 0.51316 0.26603 0.51585 0.24885 0.51431 0.26088 0.51456 0.26222 0.51598 0.26287 0.50991 0.25491 0.50880 0.27196 0.50959 0.25798 0.48979 0.17156 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 O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.267412 -0.436782 -0.259043 -0.166868 -0.348749 -0.226341 -0.078927 0.342784 -0.047880 -0.550458 -0.137176 0.332165 0.287776 0.156986 -0.433796 -0.400903 -0.401485 -0.732023 -0.723936 -0.675101 -0.384663 -0.373668 -0.236377 -0.662945 0.241511 0.233672 0.248150 0.223095 0.256902 0.280073 0.308912 0.221015 0.225261 0.248858 0.194255 0.212443 0.257742 0.197185 0.213861 0.230849 0.248600 0.231615 0.220806 0.235297 0.224818 0.223226 0.221156 0.235189 0.219241 0.232435 0.338653 0.00000 1.63575057e+00 3.22221100e-01 4.16867922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1577 0.8190 1.0596 4.3680 -136.3553 -142.0805 -143.7297 -1.8526 -0.7489 2.8602 4.3665 -1.3587 -3.0078 -1.8526 -0.7489 2.8602 134.9078 -36.9553 -21.2498 -18.2163 46.9592 4.0330 -4.8370 -5.9781 -4.5914 13.2613 -6122.1581 -3167.1496 -873.2350 169.2079 23.2315 437.7571 -4.5276 48.5292 -115.2900 -1764.5749 -1264.1285 -705.8618 -29.3833 14.5113 68.0495 0 -1053.5324898 5.343E-9 2.544E-5 3.2463958,-1.0101418,-2.2362539,-1.3773303,-0.5567799,2.1264964 C01 [X(C19H27N3O2)] 1.6357506 0.3222211 0.4168679 @ 0.000018840 0.000031295 0.000027267 0.000009864 -0.000029120 -0.000020039 0.000139982 0.000061049 -0.000050811 0.000041507 -0.000035672 0.000030993 0.000018699 -0.000000961 -0.000044298 -0.000144122 -0.000029770 0.000057125 0.000009598 -0.000001521 0.000062053 0.000008910 0.000015014 -0.000027479 0.000045963 -0.000032408 -0.000008200 0.000005942 -0.000008682 -0.000011628 -0.000057396 0.000024527 0.000045419 -0.000059473 -0.000030641 -0.000014500 0.000000375 -0.000004203 0.000011085 0.000011434 -0.000035416 -0.000016674 -0.000023796 0.000031074 -0.000043734 0.000003124 0.000028936 -0.000006847 0.000017686 0.000015056 0.000005966 -0.000030734 -0.000011032 0.000005188 -0.000003698 0.000021632 0.000009519 -0.000037456 -0.000003915 -0.000013401 0.000031414 -0.000004868 -0.000007083 -0.000022938 0.000034774 -0.000018152 -0.000036344 0.000009309 0.000002158 0.000008933 -0.000000628 0.000021793 0.000006026 -0.000004929 -0.000000486 -0.000011261 0.000003597 -0.000002206 0.000014333 0.000007374 -0.000006448 0.000006495 -0.000007147 0.000004339 0.000012633 -0.000009044 -0.000008390 0.000005708 -0.000002584 0.000003758 -0.000003778 -0.000015216 0.000001748 0.000003278 -0.000006079 -0.000007892 -0.000000244 0.000004359 -0.000006052 -0.000003371 0.000002321 0.000009144 -0.000003527 -0.000007465 0.000001596 0.000005173 -0.000000283 -0.000002382 0.000007643 -0.000002042 -0.000011171 -0.000007216 -0.000008402 0.000000236 -0.000004165 -0.000001939 -0.000004805 -0.000010762 -0.000009543 0.000002287 0.000010013 0.000005408 -0.000013454 0.000005525 0.000011760 -0.000001419 0.000015082 -0.000006431 -0.000006715 -0.000001589 0.000000171 0.000013957 -0.000008028 -0.000003389 0.000018840 0.000001925 0.000002444 0.000001813 -0.000000980 0.000001681 0.000015358 -0.000003434 -0.000002194 0.000006603 0.000003463 0.000005221 0.000009862 -0.000002049 0.000000319 0.000000800 0.000006792 -0.000001797 -0.000014645 302.2221999999998 AuxInfo=1/0/N:24,18,19,20,22,23,17,21,10,15,16,9,8,11,12,13,7,6,14,5,3,4,2,1/E:(2,3)/CRV:6.3,7.3,8.3,10.3,13.3,15.3,16.3,17.3,19.3,24.1/rA:51O1ONNNCC3C3CCCC3C3C3C3CC3CCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s6;s8;s5s10;s3s7;s4s7;s1s5s6;s4s8;s2s11;s12;s9;s9;s3;s13;s4;s17s21;s22;s6;s9;s10;s10;s11;s15;s5;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s22;s23;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000188533 EM64L-G09RevD.01 25-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H27N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2221999999998 0 1 AuxInfo=1/0/N:24,18,19,20,22,23,17,21,10,15,16,9,8,11,12,13,7,6,14,5,3,4,2,1/E:(2,3)/CRV:6.3,7.3,8.3,10.3,13.3,15.3,16.3,17.3,19.3,24.1/rA:51O1ONNNCC3C3CCCC3C3C3C3CC3CCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s6;s8;s5s10;s3s7;s4s7;s1s5s6;s4s8;s2s11;s12;s9;s9;s3;s13;s4;s17s21;s22;s6;s9;s10;s10;s11;s15;s5;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s22;s23;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2224.inp" -scrdir="/scratch/" chk=000188533-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 000188533 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000336 0.000078 0.138988 0.024200 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.311582e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2214.4635632754 294 684 294 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 51 51 51 1.00e+00 60 F C19H27N3O2 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 0 302.2221999999998 AuxInfo=1/0/N:24,18,19,20,22,23,17,21,10,15,16,9,8,11,12,13,7,6,14,5,3,4,2,1/E:(2,3)/CRV:6.3,7.3,8.3,10.3,13.3,15.3,16.3,17.3,19.3,24.1/rA:51O1ONNNCC3C3CCCC3C3C3C3CC3CCCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;;s7;s6;s8;s5s10;s3s7;s4s7;s1s5s6;s4s8;s2s11;s12;s9;s9;s3;s13;s4;s17s21;s22;s6;s9;s10;s10;s11;s15;s5;s16;s16;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s22;s22;s23;s24;s24;s24;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3409497 0.1918586 0.1386289 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= 99375 LenC2= 17488 LenP2D= 54653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.69D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 284 284 285 285 285 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1053.05874489671 -1053.05683137607 0.001913520633 -1053.35121626646 -0.294384890385 -1053.41971643697 -0.068500170514 -1053.52528565413 -0.105569217161 -1053.53020182564 -0.004916171511 -1053.53192012634 -0.001718300697 -1053.53227438058 -0.000354254236 -1053.53230323303 -0.000028852456 -1053.53244934709 -0.000146114053 -1053.53245351553 -0.000004168443 -1053.53245103862 0.000002476909 -1053.53245455650 -0.000003517880 -1053.53245470081 -0.000000144313 -1053.53245471140 -0.000000010584 -1053.53245471169 -0.000000000295 -1053.53245471177 -0.000000000077 -1053.53245471173 0.000000000037 -1053.53245471 18 1.048237400943e+03 -6.882259679925e+03 2.566026260996e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523288 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= 790000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.82D-14 1.00D-09 XBig12= 5.53D+02 1.14D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.82D-14 1.00D-09 XBig12= 1.96D+02 2.65D+00. 153 vectors produced by pass 2 Test12= 1.82D-14 1.00D-09 XBig12= 5.47D-01 3.90D-02. 153 vectors produced by pass 3 Test12= 1.82D-14 1.00D-09 XBig12= 1.90D-04 6.67D-04. 86 vectors produced by pass 4 Test12= 1.82D-14 1.00D-09 XBig12= 1.48D-08 8.35D-06. 4 vectors produced by pass 5 Test12= 1.82D-14 1.00D-09 XBig12= 1.55D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 1.82D-14 1.00D-09 XBig12= 2.11D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 704 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.003 1.638 249.262 -3.357 17.876 160.857 519.734 2.340 468.212 -16.405 67.286 290.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10338S 2017-10-25T13:56:44.000+02:00 -18.76379 -18.72552 -14.04710 -14.01143 -13.99537 -9.98449 -9.95245 -9.94404 -9.93684 -9.93668 -9.93649 -9.93513 -9.92667 -9.90727 -9.90727 -9.90566 -9.90193 -9.90187 -9.90163 -9.89576 -9.89364 -9.89326 -9.87371 -9.87121 -0.93694 -0.92884 -0.90656 -0.84731 -0.83298 -0.76618 -0.74068 -0.72066 -0.70350 -0.68037 -0.66358 -0.65713 -0.63836 -0.62116 -0.60439 -0.58577 -0.58511 -0.55591 -0.54584 -0.52854 -0.51965 -0.49798 -0.48689 -0.46675 -0.45566 -0.44702 -0.44374 -0.43221 -0.42527 -0.42136 -0.41311 -0.40695 -0.40075 -0.39671 -0.39092 -0.38055 -0.36798 -0.36543 -0.36118 -0.35467 -0.35085 -0.34928 -0.34359 -0.34092 -0.33355 -0.32822 -0.32797 -0.32550 -0.32147 -0.31746 -0.31002 -0.30293 -0.30018 -0.29176 -0.28530 -0.28191 -0.27657 -0.27295 -0.24177 -0.22597 -0.21345 -0.20120 -0.19975 -0.17881 -0.15336 -0.05019 -0.02576 -0.01177 0.01883 0.03223 0.06993 0.07143 0.08011 0.08654 0.09129 0.09683 0.09876 0.10064 0.10647 0.10871 0.11170 0.12127 0.12388 0.12555 0.12895 0.13226 0.14261 0.14444 0.14775 0.14932 0.15186 0.15587 0.15725 0.16018 0.16403 0.17011 0.17427 0.17970 0.18222 0.18437 0.18747 0.19161 0.19389 0.19987 0.20324 0.20847 0.21271 0.21338 0.21822 0.22875 0.23134 0.24146 0.24395 0.24719 0.25035 0.25605 0.26275 0.26448 0.27097 0.27642 0.28126 0.28823 0.29306 0.29882 0.30876 0.31372 0.31804 0.32654 0.33332 0.33539 0.34128 0.34427 0.34974 0.35732 0.36119 0.36427 0.36711 0.37438 0.37625 0.38172 0.38632 0.38988 0.40095 0.40467 0.40948 0.41258 0.42022 0.42731 0.43084 0.43932 0.44491 0.44574 0.45767 0.46527 0.46849 0.47866 0.48318 0.49156 0.50288 0.50682 0.51629 0.51837 0.52876 0.53065 0.54178 0.55092 0.56381 0.57315 0.57913 0.58116 0.60192 0.61703 0.62302 0.63462 0.65286 0.65522 0.67169 0.68373 0.69796 0.71718 0.71982 0.73542 0.74690 0.77308 0.78252 0.80726 0.82086 0.83533 0.84499 0.86147 0.86836 0.87282 0.87742 0.89365 0.91188 0.92107 0.92759 0.93469 0.94489 0.95587 0.97049 0.98109 0.99459 1.00242 1.00967 1.02196 1.03015 1.04067 1.05212 1.06262 1.06514 1.06895 1.08479 1.09279 1.09877 1.09973 1.11072 1.12044 1.12907 1.13473 1.14797 1.15596 1.17365 1.17743 1.18454 1.19153 1.19879 1.21993 1.22812 1.24730 1.27324 1.28720 1.30191 1.31508 1.33091 1.35759 1.37465 1.38480 1.41576 1.46344 1.48830 1.53167 1.54310 1.66428 1.69866 1.79721 22.32831 22.47055 22.50348 22.53764 22.55529 22.56507 22.59194 22.60816 22.61299 22.62213 22.63358 22.65272 22.66571 22.68043 22.69181 22.70303 22.72807 22.78032 22.81399 31.52488 31.53642 31.62180 41.47794 41.60806 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 O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.267394 -0.436818 -0.259109 -0.166785 -0.348713 -0.226285 -0.078689 0.342717 -0.047783 -0.550482 -0.136784 0.332000 0.287812 0.156980 -0.433793 -0.401033 -0.401564 -0.732065 -0.723885 -0.675183 -0.384863 -0.373676 -0.236322 -0.663006 0.241494 0.233634 0.248136 0.223133 0.256776 0.280071 0.308815 0.221010 0.225258 0.248981 0.194268 0.212448 0.257748 0.197173 0.213843 0.230838 0.248593 0.231612 0.220816 0.235321 0.224830 0.223222 0.221142 0.235198 0.219258 0.232462 0.338644 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 O O N N N C C C C C C C C C C C C C C C C C C C -0.267394 -0.098174 -0.259109 -0.166785 -0.039898 0.015209 -0.078689 0.342717 0.185851 -0.079213 0.119991 0.332000 0.287812 0.156980 -0.153722 0.045236 -0.152584 -0.067601 -0.082032 0.025838 -0.149542 0.074377 -0.015180 0.023912 0.00000 1.55446724e+00 -6.18565421e-01 -3.93496678e-01 2.95002503e+02 1.63795571e+00 2.49261679e+02 -3.35667115e+00 1.78759717e+01 1.60857029e+02 -12.8641 -4.2166 -0.0005 0.0004 0.0005 6.4482 32.7871 43.8304 55.5226 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.5811 43.7557 55.5162 60.1531 76.1085 84.9475 90.4171 111.6586 130.6690 142.5889 151.3471 173.6379 183.1710 195.0747 196.7495 199.8499 224.0196 227.1627 238.7721 250.8748 263.4037 276.4056 289.2317 309.7000 319.9772 324.9218 339.8108 384.7030 397.7387 415.5420 419.7545 426.9319 493.8538 511.9678 522.7592 545.7382 567.5537 583.3034 597.4373 641.1219 647.9175 659.7209 690.0528 714.8760 733.2765 751.3694 758.9664 789.6895 793.5948 812.5522 829.6185 835.7915 865.8535 876.7808 885.6807 914.8799 920.8864 930.1785 954.9936 960.2836 962.0149 979.9392 997.2642 1014.1838 1041.7563 1056.8666 1068.7154 1075.4322 1087.4318 1094.6624 1108.6518 1117.5254 1126.4395 1138.2366 1147.5547 1159.1261 1172.8657 1188.3559 1192.7600 1193.7034 1203.6509 1226.9143 1251.0935 1253.4773 1259.6355 1276.7790 1294.0521 1311.2600 1319.5663 1328.8658 1339.6742 1343.3172 1348.1874 1358.5791 1364.7561 1373.0794 1377.1355 1379.9820 1391.8037 1391.9949 1403.7376 1429.3263 1440.0807 1456.6634 1462.7022 1465.8631 1466.9929 1468.3994 1469.5642 1473.3273 1475.0192 1481.2487 1483.1750 1490.9171 1491.9559 1509.4588 1549.3142 1558.9060 1601.4591 1608.1767 2933.2222 2967.6846 2971.4386 2978.8547 2989.3353 2990.3846 2994.2677 3005.4136 3006.1327 3006.8499 3020.8036 3056.9567 3058.5833 3063.7083 3064.4730 3065.9079 3078.5586 3084.0312 3088.2111 3088.5067 3098.2947 3128.3077 3143.8763 3161.3020 3210.3701 3485.4048 3563.0290 4.0911 4.3050 3.0160 3.5231 3.7489 3.8505 3.3603 3.7842 1.9469 1.9334 2.6986 2.3187 2.9395 1.5137 1.8499 1.5169 3.8281 2.7756 1.2451 2.8187 3.9604 2.7330 2.2566 3.3735 2.6333 1.4184 3.6941 3.0413 3.9771 3.1495 2.4807 3.6328 3.6430 3.3159 3.8985 3.9073 4.6575 3.5818 3.9845 5.0544 5.1131 2.2693 3.0819 2.3630 3.2548 1.9722 3.3362 2.1230 1.4636 1.6589 2.6808 2.8693 2.3611 2.5010 1.4737 2.3326 1.4987 1.8523 1.3320 1.6410 2.1467 3.0862 2.4061 2.0887 2.6584 2.1873 2.1978 2.3798 1.8892 2.1318 1.8140 1.5856 1.6502 1.4531 2.1692 1.9824 1.5861 1.8508 2.2049 1.4437 2.1620 1.4087 1.4858 1.4008 1.6446 1.6624 1.2995 1.4546 1.9103 1.5663 1.5750 1.5460 1.3891 1.6406 2.8663 1.2211 2.5467 1.3213 1.2492 1.2250 3.8653 4.4696 1.1998 1.1422 1.3523 1.0527 1.1046 1.0499 1.0779 1.1455 1.4577 1.4849 1.0679 1.1305 1.0639 1.1113 5.6197 6.8822 5.3282 7.1362 1.0376 1.0369 1.0383 1.0634 1.0355 1.0825 1.0997 1.0627 1.0610 1.0844 1.0824 1.0979 1.1029 1.1004 1.1012 1.0973 1.0994 1.0961 1.0994 1.0991 1.1022 1.0855 1.0917 1.0988 1.0981 1.0758 1.0662 0.0026 0.0049 0.0055 0.0075 0.0128 0.0164 0.0162 0.0278 0.0196 0.0232 0.0364 0.0412 0.0581 0.0339 0.0422 0.0357 0.1132 0.0844 0.0418 0.1045 0.1619 0.1230 0.1112 0.1906 0.1589 0.0882 0.2513 0.2652 0.3707 0.3204 0.2575 0.3901 0.5235 0.5121 0.6277 0.6856 0.8839 0.7180 0.8379 1.2241 1.2647 0.5819 0.8646 0.7115 1.0311 0.6560 1.1323 0.7800 0.5431 0.6453 1.0871 1.1809 1.0429 1.1328 0.6811 1.1503 0.7488 0.9443 0.7158 0.8916 1.1706 1.7461 1.4099 1.2658 1.6998 1.4394 1.4790 1.6217 1.3162 1.5051 1.3137 1.1667 1.2337 1.1092 1.6831 1.5693 1.2855 1.5399 1.8482 1.2121 1.8455 1.2494 1.3702 1.2968 1.5375 1.5967 1.2821 1.4736 1.9599 1.6297 1.6655 1.6436 1.4875 1.7841 3.1454 1.3564 2.8456 1.4825 1.4257 1.3985 4.4876 5.3800 1.4661 1.4279 1.7046 1.3327 1.4006 1.3337 1.3715 1.4650 1.8686 1.9196 1.3841 1.4806 1.3953 1.4919 7.9478 9.8541 8.0513 10.8739 5.2600 5.3806 5.4012 5.5599 5.4521 5.7032 5.8091 5.6555 5.6489 5.7762 5.8194 6.0447 6.0789 6.0854 6.0932 6.0771 6.1390 6.1426 6.1775 6.1769 6.2336 6.2587 6.3576 6.4701 6.6684 7.6997 7.9751 0.3534 2.3598 0.7999 0.4079 1.5273 1.5168 0.4976 0.9067 3.8274 2.4740 5.6753 1.2765 3.5632 4.4664 3.6477 2.3351 1.0103 1.6352 0.7208 15.5514 3.1368 10.5604 8.2790 2.5282 24.6225 119.5160 7.2106 0.7880 5.5449 5.8985 6.2461 18.6386 9.5384 7.1687 0.9054 0.8006 1.4102 7.3312 6.6124 19.9015 4.0696 49.2603 3.3504 46.6790 8.1053 88.6908 35.5461 11.6802 6.4419 8.8370 0.2784 14.9656 0.7439 7.9163 0.4367 21.7271 1.6145 14.0837 0.8639 7.8396 10.8070 96.9264 30.2572 13.2367 15.3900 3.8746 6.4782 18.1193 9.6440 20.0895 25.5611 2.8684 14.4576 31.5134 16.2948 19.8390 10.1586 1.6821 31.1708 33.7909 15.1723 11.5180 1.2894 18.3074 32.9346 49.9970 7.7691 0.8849 63.3352 7.4596 9.1781 17.6676 12.7764 2.7417 7.6096 18.1356 27.6283 11.0326 25.4593 30.3269 24.6399 47.2751 9.3230 24.9593 61.6640 5.1166 35.5092 10.1272 7.8259 49.9349 18.5037 24.0245 10.3856 31.5276 13.9231 17.7558 42.2516 24.2936 165.1693 8.1032 83.0358 24.8090 38.9944 49.6725 23.2786 5.4959 37.4933 13.5032 46.6715 19.4102 26.8925 6.5716 4.0354 22.1513 13.5646 88.8553 47.9130 19.1691 52.7020 23.1298 28.2997 2.2868 20.1705 22.6028 0.2897 9.5469 5.7476 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 -0.02 -0.09 0.14 0.12 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