Gaussian 09 GINC-KIMIK2023 CBGUSER 000207648 EM64L-G09RevD.01 13-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:19,14,25,24,22,23,20,21,17,18,15,16,10,6,9,7,5,8,13,4,11,12,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,21.3,22.3,25.1/rA:53O1NNCCCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s3s4;s2;s9;s3;s1s3;s10;s12;s11;s11;s13;s13;s14;s15;s16;s17;s18;s20s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17263.inp" -scrdir="/scratch/" chk=000207648.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 000207648 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 12 5 7 9 8 11 12 5 6 8 26 27 28 7 29 30 31 32 33 34 10 35 36 13 37 38 15 16 14 17 18 19 39 40 20 41 21 42 22 43 23 44 45 46 47 24 48 24 49 25 50 25 51 52 53 1.2165 1.4985 1.5014 1.4991 1.4898 1.4471 1.4203 1.5509 1.5466 1.5425 1.1154 1.1082 1.1121 1.5445 1.102 1.1023 1.1042 1.112 1.1121 1.1173 1.5405 1.1137 1.1096 1.5032 1.1126 1.1131 1.4075 1.4085 1.5171 1.4023 1.4049 1.5217 1.1105 1.1241 1.3953 1.0925 1.3958 1.0884 1.3979 1.0944 1.3963 1.0886 1.1004 1.0977 1.1018 1.3988 1.09 1.3977 1.0893 1.3977 1.0888 1.3992 1.0889 1.0871 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|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 A98 A99 5 5 7 8 8 11 5 5 5 6 6 8 2 2 2 4 4 27 4 4 4 7 7 29 2 2 2 6 6 31 3 3 3 4 4 33 2 2 2 10 10 35 9 9 9 13 13 37 3 3 15 1 1 3 10 10 17 12 12 12 19 19 39 11 11 20 11 11 21 13 13 22 13 13 23 14 14 14 45 45 46 15 15 24 16 16 24 17 17 25 18 18 25 20 20 21 22 22 23 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 7 9 9 11 12 12 6 8 26 8 26 26 4 27 28 27 28 28 7 29 30 29 30 30 6 31 32 31 32 32 4 33 34 33 34 34 10 35 36 35 36 36 13 37 38 37 38 38 15 16 16 3 14 14 17 18 18 19 39 40 39 40 40 20 41 41 21 42 42 22 43 43 23 44 44 45 46 47 46 47 47 24 48 48 24 49 49 25 50 50 25 51 51 21 52 52 23 53 53 104.6485 113.2605 111.6847 116.3658 122.3004 121.2493 105.0332 113.3403 109.1084 110.9922 109.8325 108.4718 108.8589 112.1268 106.5144 112.81 110.0441 106.2687 105.9836 112.1808 110.9311 110.7917 111.056 105.9905 108.2686 112.3462 106.3992 112.2337 110.6924 106.7526 111.9567 110.2592 108.7344 110.7868 109.482 105.389 109.5859 107.5846 113.6155 109.1975 110.13 106.5811 111.0724 109.406 109.9369 110.2463 111.0231 104.9773 120.6109 119.5168 119.8707 119.9096 123.2308 116.8581 120.6937 119.8968 119.409 111.3273 111.0813 108.5757 109.9831 109.8187 105.8965 119.603 120.3827 119.9902 119.7028 120.517 119.7765 120.183 120.3456 119.4702 120.1986 119.8632 119.9376 111.4167 111.6946 110.8296 106.2369 108.2406 108.2275 120.6672 119.4227 119.91 120.5436 119.5354 119.9204 120.2645 119.8117 119.9237 120.2255 119.8664 119.908 119.6104 120.169 120.2196 119.7188 120.1736 120.1074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D142 D143 D144 D145 D146 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 11 11 11 12 12 12 8 8 12 12 8 8 11 11 6 6 6 8 8 8 26 26 26 5 5 5 8 8 8 26 26 26 5 5 5 6 6 6 26 26 26 4 4 4 29 29 29 30 30 30 2 2 2 35 35 35 36 36 36 9 9 37 37 38 38 3 3 16 16 3 3 15 15 1 1 1 3 3 3 10 10 18 18 10 10 17 17 12 12 12 39 39 39 40 40 40 11 11 41 41 11 11 42 42 13 13 43 43 13 13 44 44 15 15 48 48 16 16 49 49 17 17 50 50 18 18 51 51 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 4 27 28 4 27 28 6 31 32 6 31 32 10 35 36 10 35 36 4 33 34 4 33 34 15 16 15 16 1 14 1 14 2 27 28 2 27 28 2 27 28 7 29 30 7 29 30 7 29 30 3 33 34 3 33 34 3 33 34 2 31 32 2 31 32 2 31 32 13 37 38 13 37 38 13 37 38 17 18 17 18 17 18 20 41 20 41 21 42 21 42 19 39 40 19 39 40 22 43 22 43 23 44 23 44 45 46 47 45 46 47 45 46 47 24 48 24 48 24 49 24 49 25 50 25 50 25 51 25 51 21 52 21 52 20 52 20 52 23 53 23 53 22 53 22 53 25.9698 151.4993 -92.6531 -95.9045 29.625 145.4726 -26.6065 -151.1145 92.4085 96.2955 -28.2125 -144.6895 -70.9503 170.4366 52.7079 171.2002 52.5871 -65.1416 74.3062 -161.8672 -46.7875 -102.3887 21.4379 136.5176 -141.8221 37.7078 34.9102 -145.5599 178.0819 -1.4725 1.5459 -178.0085 -15.3701 -140.501 101.013 105.9545 -19.1765 -137.6625 -133.0689 101.8002 -16.6858 -1.1714 119.8618 -121.8146 -124.0218 -2.9885 115.335 116.0346 -122.9322 -4.6086 71.6317 -51.8985 -167.7078 -170.4541 66.0157 -49.7935 -49.7032 -173.2335 70.9573 17.2682 141.8433 -98.9955 -104.658 19.9171 139.0783 137.8304 -97.5946 21.5666 -168.486 -46.5528 68.2344 -50.8768 71.0564 -174.1564 65.8324 -172.2344 -57.4473 -106.353 73.9035 132.2046 -47.5389 16.3012 -163.4423 179.4037 -2.3808 -0.1246 178.0909 -179.1705 1.5281 0.363 -178.9384 11.9239 134.8592 -109.0859 -168.5379 -45.6026 70.4523 -179.9835 -0.3813 -0.2388 179.3635 -179.9838 0.3033 0.2694 -179.4434 -50.9529 67.6861 -171.5477 -174.5157 -55.8766 64.8896 69.3264 -172.0346 -51.2684 -0.3169 179.6086 -178.5395 1.386 -0.1635 -179.867 179.1431 -0.5604 0.02 179.9303 -179.5857 0.3246 -0.0814 -179.9424 179.6313 -0.2297 0.5167 -179.8498 -179.4084 0.2251 -0.2738 -179.907 179.4286 -0.2046 0.1697 179.9911 -179.7405 0.0808 -0.1389 -179.9604 179.722 -0.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 310 318 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 18097 LenP2D= 55665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 8.10D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 310 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00179 0.00242 0.00395 0.00473 0.00494 0.00566 0.00637 0.00865 0.01000 0.01089 0.01508 0.01769 0.01826 0.01932 0.02030 0.02055 0.02065 0.02082 0.02099 0.02101 0.02106 0.02110 0.02110 0.02114 0.02115 0.02119 0.02122 0.02131 0.02133 0.02140 0.02325 0.03595 0.03711 0.04099 0.04152 0.04221 0.04278 0.04570 0.04949 0.05027 0.05338 0.05429 0.05445 0.05486 0.05532 0.05657 0.05663 0.05820 0.06021 0.06519 0.06830 0.07500 0.08418 0.08713 0.09155 0.09212 0.09258 0.09349 0.09571 0.10210 0.12484 0.12717 0.12911 0.13028 0.14044 0.15143 0.15841 0.15924 0.15985 0.15998 0.15999 0.16000 0.16000 0.16001 0.16003 0.16014 0.16028 0.16046 0.16143 0.19070 0.20104 0.21627 0.21816 0.21973 0.21988 0.22000 0.22013 0.22176 0.22955 0.23410 0.23891 0.24184 0.25010 0.25116 0.25492 0.25929 0.26397 0.27547 0.28164 0.28500 0.29979 0.30170 0.30828 0.31258 0.31465 0.31762 0.31972 0.32035 0.32092 0.32208 0.32269 0.32284 0.32325 0.32390 0.32498 0.32660 0.32834 0.32896 0.33236 0.33401 0.33459 0.33501 0.33607 0.33940 0.34178 0.34352 0.34755 0.34825 0.34904 0.34937 0.34950 0.34961 0.35031 0.35096 0.35189 0.36733 0.39858 0.41437 0.41574 0.41661 0.42830 0.43994 0.45180 0.45300 0.45616 0.45913 0.45970 0.46148 0.46543 0.50346 0.58542 0.85006 RFO step: Lambda=-4.44743622D-08. 1 2 0.00135002 0.00000057 0.00000021 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 A98 A99 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 D142 D143 D144 D145 D146 2.39453 2.82457 2.81618 2.80748 2.81244 2.74062 2.66821 2.98024 2.95304 2.92881 2.08879 2.08721 2.08928 2.94740 2.09367 2.08665 2.08484 2.09386 2.07735 2.09459 2.93669 2.09037 2.11480 2.87461 2.08919 2.09122 2.68043 2.68050 2.91364 2.68134 2.68316 2.90958 2.09508 2.09519 2.66640 2.06283 2.66854 2.06942 2.67181 2.07434 2.66946 2.07427 2.08481 2.08327 2.08892 2.67255 2.07057 2.67021 2.07077 2.67170 2.07138 2.67372 2.07138 2.06997 2.07079 1.81114 1.99831 2.00414 2.03895 2.14442 2.09929 1.82258 1.98896 1.90385 1.94222 1.91744 1.88776 1.88059 1.93439 1.90678 1.95968 1.91228 1.86985 1.80721 1.93030 1.96383 1.91999 1.96484 1.87794 1.85013 1.93536 1.89554 1.98479 1.91232 1.88417 1.98106 1.89600 1.91656 1.90274 1.90639 1.85693 1.94855 1.88394 1.98000 1.89348 1.89470 1.85936 1.95212 1.87242 1.90424 1.94237 1.92405 1.86575 2.11148 2.09067 2.08085 2.12491 2.10468 2.05343 2.11582 2.10258 2.06428 1.94850 1.90914 1.92279 1.91543 1.91355 1.85196 2.09481 2.08892 2.09930 2.10183 2.09865 2.08257 2.11181 2.08429 2.08697 2.11172 2.08184 2.08957 1.93760 1.93530 1.92138 1.86558 1.90210 1.90056 2.10757 2.08108 2.09454 2.10010 2.08514 2.09791 2.09642 2.09211 2.09462 2.09668 2.09296 2.09352 2.08121 2.10108 2.10089 2.08544 2.09902 2.09870 0.52401 2.67448 -1.55227 -1.67383 0.47664 2.53307 -0.68219 -2.84422 1.37135 1.51195 -0.65008 -2.71770 -1.41142 2.79221 0.73614 2.77849 0.69894 -1.35714 1.03185 -3.13172 -1.10749 -2.14459 -0.02497 1.99926 -2.38043 0.73983 0.79505 -2.36787 3.13984 -0.02098 -0.03776 3.08460 -0.16823 -2.30317 1.90454 1.95459 -0.18036 -2.25583 -2.21723 1.93101 -0.14447 -0.23639 1.81974 -2.36272 -2.38978 -0.33364 1.76708 1.80323 -2.42382 -0.32309 1.05086 -1.06498 -3.08738 3.10603 0.99019 -1.03221 -1.06945 3.09790 1.07550 0.57136 2.70215 -1.47094 -1.49195 0.63884 2.74893 2.69702 -1.45538 0.65471 -3.13327 -0.99865 1.01658 -1.05939 1.07523 3.09046 0.95454 3.08916 -1.17879 -1.70981 1.39706 2.47928 -0.69704 0.41215 -2.76416 3.12319 -0.03754 0.00282 3.12527 -3.11793 0.04148 0.00270 -3.12107 -0.01891 2.10452 -2.14937 -3.14150 -1.01807 1.01122 3.10482 -0.05309 -0.00279 3.12248 -3.10536 0.04755 0.00252 -3.12776 -1.02898 1.04214 -3.13673 3.13443 -1.07764 1.02668 1.10680 -3.10527 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-0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00018 -0.00002 -0.00050 -0.00066 -0.00050 0.00018 0.00020 0.00022 0.00058 0.00061 0.00062 -0.00026 -0.00036 -0.00035 -0.00075 -0.00085 -0.00084 -0.00009 -0.00031 -0.00023 -0.00060 -0.00083 -0.00075 -0.00060 -0.00063 -0.00009 -0.00013 0.00045 0.00034 -0.00009 -0.00019 -0.00011 -0.00003 0.00005 -0.00022 -0.00014 -0.00007 -0.00009 -0.00002 0.00006 0.00025 0.00016 0.00015 0.00029 0.00020 0.00019 0.00017 0.00008 0.00007 -0.00042 -0.00027 -0.00027 -0.00050 -0.00034 -0.00034 -0.00044 -0.00028 -0.00028 -0.00029 -0.00030 -0.00041 -0.00022 -0.00023 -0.00033 -0.00017 -0.00017 -0.00028 -0.00018 -0.00015 -0.00016 -0.00004 -0.00001 -0.00002 -0.00014 -0.00012 -0.00012 0.00123 0.00107 0.00114 0.00098 0.00111 0.00095 -0.00004 0.00000 0.00000 0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00007 0.00017 0.00019 0.00018 0.00027 0.00029 -0.00011 -0.00015 0.00004 0.00000 0.00012 0.00009 -0.00004 -0.00007 0.00026 0.00026 0.00030 0.00001 0.00002 0.00005 0.00006 0.00007 0.00011 0.00001 0.00003 -0.00002 0.00000 0.00004 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00004 0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00004 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00001 2.39448 2.82445 2.81596 2.80725 2.81245 2.74060 2.66834 2.98038 2.95302 2.92880 2.08877 2.08722 2.08927 2.94749 2.09371 2.08665 2.08485 2.09387 2.07734 2.09459 2.93678 2.09037 2.11486 2.87457 2.08919 2.09122 2.68047 2.68051 2.91352 2.68136 2.68316 2.90958 2.09505 2.09522 2.66641 2.06282 2.66852 2.06943 2.67182 2.07435 2.66949 2.07428 2.08483 2.08329 2.08892 2.67256 2.07057 2.67023 2.07078 2.67172 2.07138 2.67372 2.07139 2.06998 2.07080 1.81131 1.99842 2.00437 2.03896 2.14432 2.09935 1.82256 1.98898 1.90378 1.94213 1.91746 1.88789 1.88053 1.93441 1.90696 1.95956 1.91222 1.86988 1.80726 1.93025 1.96390 1.91991 1.96487 1.87792 1.85015 1.93536 1.89563 1.98476 1.91230 1.88411 1.98118 1.89592 1.91660 1.90255 1.90641 1.85701 1.94867 1.88400 1.97998 1.89347 1.89458 1.85933 1.95209 1.87251 1.90414 1.94236 1.92410 1.86575 2.11147 2.09071 2.08081 2.12498 2.10472 2.05332 2.11581 2.10259 2.06427 1.94849 1.90936 1.92265 1.91539 1.91354 1.85195 2.09483 2.08896 2.09924 2.10184 2.09863 2.08258 2.11182 2.08426 2.08699 2.11173 2.08183 2.08957 1.93763 1.93532 1.92139 1.86556 1.90205 1.90058 2.10757 2.08108 2.09454 2.10012 2.08515 2.09789 2.09642 2.09210 2.09464 2.09668 2.09296 2.09353 2.08118 2.10112 2.10088 2.08545 2.09901 2.09870 0.52400 2.67430 -1.55229 -1.67433 0.47597 2.53257 -0.68201 -2.84402 1.37157 1.51253 -0.64948 -2.71707 -1.41169 2.79186 0.73579 2.77774 0.69809 -1.35798 1.03176 -3.13203 -1.10772 -2.14519 -0.02580 1.99851 -2.38103 0.73919 0.79496 -2.36800 3.14029 -0.02064 -0.03785 3.08441 -0.16834 -2.30320 1.90458 1.95436 -0.18050 -2.25590 -2.21732 1.93100 -0.14440 -0.23614 1.81990 -2.36257 -2.38948 -0.33344 1.76727 1.80340 -2.42374 -0.32303 1.05044 -1.06524 -3.08764 3.10553 0.98985 -1.03255 -1.06989 3.09761 1.07521 0.57107 2.70185 -1.47135 -1.49217 0.63861 2.74860 2.69685 -1.45556 0.65443 -3.13345 -0.99880 1.01643 -1.05943 1.07522 3.09045 0.95440 3.08904 -1.17891 -1.70858 1.39813 2.48042 -0.69605 0.41327 -2.76321 3.12316 -0.03755 0.00281 3.12530 -3.11792 0.04150 0.00268 -3.12108 -0.01883 2.10468 -2.14918 -3.14132 -1.01781 1.01151 3.10471 -0.05325 -0.00274 3.12248 -3.10524 0.04764 0.00248 -3.12783 -1.02872 1.04240 -3.13643 3.13444 -1.07762 1.02673 1.10686 -3.10520 -1.00085 -0.00634 3.13674 -3.12871 0.01437 -0.00473 -3.13753 3.11920 -0.01360 0.00006 3.13361 -3.12514 0.00841 0.00047 -3.13422 3.13073 -0.00397 0.00430 -3.14036 -3.13880 -0.00027 0.00124 -3.13729 3.13398 -0.00456 0.00293 3.13704 -3.13060 0.00350 -0.00320 -3.13730 3.13149 -0.00261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000009 0.005673 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.279464e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 12 5 7 9 8 11 12 5 6 8 26 27 28 7 29 30 31 32 33 34 10 35 36 13 37 38 15 16 14 17 18 19 39 40 20 41 21 42 22 43 23 44 45 46 47 24 48 24 49 25 50 25 51 52 53 1.2671 1.4947 1.4903 1.4857 1.4883 1.4503 1.412 1.5771 1.5627 1.5499 1.1053 1.1045 1.1056 1.5597 1.1079 1.1042 1.1032 1.108 1.0993 1.1084 1.554 1.1062 1.1191 1.5212 1.1056 1.1066 1.4184 1.4185 1.5418 1.4189 1.4199 1.5397 1.1087 1.1087 1.411 1.0916 1.4121 1.0951 1.4139 1.0977 1.4126 1.0977 1.1032 1.1024 1.1054 1.4143 1.0957 1.413 1.0958 1.4138 1.0961 1.4149 1.0961 1.0954 1.0958 -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 = 0.0001|-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 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 A98 A99 5 5 7 8 8 11 5 5 5 6 6 8 2 2 2 4 4 27 4 4 4 7 7 29 2 2 2 6 6 31 3 3 3 4 4 33 2 2 2 10 10 35 9 9 9 13 13 37 3 3 15 1 1 3 10 10 17 12 12 12 19 19 39 11 11 20 11 11 21 13 13 22 13 13 23 14 14 14 45 45 46 15 15 24 16 16 24 17 17 25 18 18 25 20 20 21 22 22 23 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 7 9 9 11 12 12 6 8 26 8 26 26 4 27 28 27 28 28 7 29 30 29 30 30 6 31 32 31 32 32 4 33 34 33 34 34 10 35 36 35 36 36 13 37 38 37 38 38 15 16 16 3 14 14 17 18 18 19 39 40 39 40 40 20 41 41 21 42 42 22 43 43 23 44 44 45 46 47 46 47 47 24 48 48 24 49 49 25 50 50 25 51 51 21 52 52 23 53 53 103.7709 114.4949 114.8286 116.8232 122.866 120.2806 104.4259 113.9592 109.0826 111.2812 109.861 108.1604 107.7496 110.8322 109.2502 112.2812 109.5657 107.1346 103.5457 110.5982 112.5193 110.007 112.5769 107.5979 106.0047 110.8879 108.6064 113.7201 109.5678 107.955 113.5066 108.6325 109.8106 109.0191 109.228 106.3943 111.6436 107.9417 113.4455 108.4882 108.5583 106.5332 111.8485 107.2817 109.1052 111.2898 110.2399 106.8996 120.9789 119.7863 119.2237 121.7482 120.5894 117.6531 121.2278 120.4687 118.2746 111.6407 109.3855 110.1678 109.7463 109.6382 106.1096 120.0235 119.6863 120.281 120.4257 120.244 119.3225 120.998 119.421 119.5744 120.9927 119.2807 119.7234 111.0163 110.8843 110.0867 106.8898 108.9825 108.8942 120.7547 119.2371 120.0082 120.3269 119.4696 120.2016 120.116 119.8694 120.013 120.1311 119.9178 119.9499 119.2443 120.3831 120.3724 119.4871 120.265 120.2465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D141 D142 D143 D144 D145 7 7 7 9 9 9 5 5 5 9 9 9 5 5 5 7 7 7 11 11 11 12 12 12 8 8 12 12 8 8 11 11 6 6 6 8 8 8 26 26 26 5 5 5 8 8 8 26 26 26 5 5 5 6 6 6 26 26 26 4 4 4 29 29 29 30 30 30 2 2 2 35 35 35 36 36 36 9 9 37 37 38 38 3 3 16 16 3 3 15 15 1 1 1 3 3 3 10 10 18 18 10 10 17 17 12 12 12 39 39 39 40 40 40 11 11 41 41 11 11 42 42 13 13 43 43 13 13 44 44 15 15 48 48 16 16 49 49 17 17 50 50 18 18 51 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 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 11 11 11 11 12 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 4 27 28 4 27 28 6 31 32 6 31 32 10 35 36 10 35 36 4 33 34 4 33 34 15 16 15 16 1 14 1 14 2 27 28 2 27 28 2 27 28 7 29 30 7 29 30 7 29 30 3 33 34 3 33 34 3 33 34 2 31 32 2 31 32 2 31 32 13 37 38 13 37 38 13 37 38 17 18 17 18 17 18 20 41 20 41 21 42 21 42 19 39 40 19 39 40 22 43 22 43 23 44 23 44 45 46 47 45 46 47 45 46 47 24 48 24 48 24 49 24 49 25 50 25 50 25 51 25 51 21 52 21 52 20 52 20 52 23 53 23 53 22 53 22 30.0238 153.2365 -88.9385 -95.9034 27.3092 145.1343 -39.0865 -162.9619 78.5725 86.6285 -37.247 -155.7125 -80.8687 159.9821 42.1774 159.1958 40.0465 -77.7581 59.1207 -179.4341 -63.4544 -122.8758 -1.4306 114.5491 -136.3887 42.3889 45.5532 -135.6692 179.8998 -1.2023 -2.1634 176.7345 -9.6388 -131.962 109.1219 111.9897 -10.3336 -129.2497 -127.0379 110.6388 -8.2773 -13.5444 104.2635 -135.374 -136.9242 -19.1163 101.2462 103.3177 -138.8744 -18.5119 60.21 -61.0187 -176.8937 177.9626 56.7339 -59.1411 -61.2749 177.4963 61.6214 32.7368 154.8216 -84.2788 -85.4823 36.6026 157.5022 154.5278 -83.3873 37.5122 -179.5231 -57.2185 58.2459 -60.6985 61.6061 177.0705 54.6912 176.9958 -67.5398 -97.9647 80.0459 142.0522 -39.9372 23.6147 -158.3747 178.9457 -2.151 0.1613 179.0646 -178.6443 2.3765 0.1549 -178.8244 -1.0833 120.58 -123.1498 -179.9946 -58.3314 57.9388 177.8933 -3.0421 -0.1597 178.9049 -177.9241 2.7241 0.1443 -179.2075 -58.9561 59.7103 -179.7213 179.5894 -61.7442 58.8242 63.4147 -177.9189 -57.3505 -0.3642 179.7203 -179.2609 0.8237 -0.2731 -179.7669 178.7155 -0.7783 0.0044 179.5438 -179.0587 0.4806 0.0264 -179.5781 179.3753 -0.2291 0.2461 -179.9302 -179.8391 -0.0154 0.0726 -179.7512 179.5627 -0.2611 0.1689 179.738 -179.3698 0.1994 -0.1841 -179.7533 179.4202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:19,14,25,24,22,23,20,21,17,18,15,16,10,6,9,7,5,8,13,4,11,12,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,21.3,22.3,25.1/rA:53O1NNCCCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s3s4;s2;s9;s3;s1s3;s10;s12;s11;s11;s13;s13;s14;s15;s16;s17;s18;s20s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4347031 0.1085533 0.0924458 -9.94256 -9.92306 -9.91841 -9.91695 -9.91123 -9.91005 -9.91005 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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 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.9227 1.8187 3.2594 3.8448 -148.0966 -151.9958 -147.7270 11.1928 1.5496 -1.1911 1.1765 -2.7227 1.5461 11.1928 1.5496 -1.1911 -32.1106 54.2278 -73.2051 -46.4589 63.3194 11.3886 17.1812 45.1270 -5.9957 -9.6767 -10885.5892 -2687.7882 -1096.3518 -572.8695 142.0491 -762.3793 -348.1123 387.7752 -338.1477 -2451.8160 -2118.3242 -680.9599 -172.1904 133.2904 -298.2860 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:19,14,25,24,22,23,20,21,17,18,15,16,10,6,9,7,5,8,13,4,11,12,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,21.3,22.3,25.1/rA:53O1NNCCCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s3s4;s2;s9;s3;s1s3;s10;s12;s11;s11;s13;s13;s14;s15;s16;s17;s18;s20s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3780003 0.1127397 0.0949957 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= 290 291 291 291 291 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 21321 NPrTT= 107562 LenC2= 18151 LenP2D= 55481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 8.61D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 293 293 294 294 294 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1037.94908704324 -1037.96695700631 -0.017869963064 -1038.24501347841 -0.278056472103 -1037.48733625060 0.757677227814 -1038.35641983896 -0.869083588362 -1038.41926067099 -0.062840832028 -1038.42341188574 -0.004151214751 -1038.42355579086 -0.000143905121 -1038.42361674636 -0.000060955499 -1038.42393186811 -0.000315121758 -1038.42394377764 -0.000011909528 -1038.42394029004 0.000003487601 -1038.42394422031 -0.000003930270 -1038.42394435935 -0.000000139037 -1038.42394436048 -0.000000001131 -1038.42394436077 -0.000000000293 -1038.42394436078 -0.000000000004 -1038.42394436 17 1.033878045029e+03 -6.733605158539e+03 2.501291026514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 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. -3.63014808e-01 7.15524317e-01 1.28235747e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 1 1 1 1 0.029710188 -0.037183720 -0.054406502 -0.002920146 -0.012240438 0.014825879 -0.007886517 0.001063956 0.008413989 0.007381021 0.001456474 -0.000117217 -0.002931595 0.012461350 -0.013479938 0.003411482 0.005572826 0.006428388 -0.004743411 0.014321863 -0.008916885 0.004796361 -0.005490349 0.006131051 -0.002470990 0.012079174 -0.006174530 0.001041416 0.004140797 -0.007619063 -0.013975409 -0.005895502 0.001786276 -0.016333148 0.036045846 0.049689149 0.006983804 0.002673195 -0.006678344 -0.011478989 0.002497641 0.003747164 -0.005831608 -0.002317576 -0.009549502 -0.003703918 -0.000865549 0.002465176 0.004700978 -0.003872720 -0.001092162 -0.000780200 0.003977278 0.001051444 -0.001706292 -0.006616324 -0.006802346 0.004170204 0.001081174 -0.008288961 0.006129741 0.003096753 0.008575596 0.001751580 -0.010869979 -0.000080832 -0.009450070 0.004008795 0.003777588 0.010093497 0.002899868 -0.001830242 -0.007150857 -0.006716103 0.002517786 -0.003171102 -0.005245669 0.002721943 -0.000221458 0.009301760 0.002761385 0.002372912 -0.002618724 0.001828647 0.000074904 -0.004286424 0.001009693 0.000592526 0.001312440 0.000860844 -0.002302033 -0.001898993 -0.002608698 0.002356545 -0.001202022 0.003014359 0.005880386 0.005513653 -0.002895586 -0.005553950 0.000283750 -0.006388598 0.003372264 -0.001477409 -0.004003989 0.001511420 -0.004543236 0.002163669 0.002021525 0.001051177 0.006035468 -0.007423645 0.001422201 0.002746701 -0.000466338 -0.000593192 -0.003517503 0.008369176 -0.013885046 0.004449750 0.000859084 0.001541665 0.001977116 0.000484970 -0.000458874 0.003403766 -0.003582411 0.003151245 0.001360229 -0.000643314 0.005730163 -0.000334396 0.000381695 0.001367168 -0.001661032 0.001938295 -0.003042069 0.002265670 0.003251246 -0.002603171 -0.001270899 0.001236792 0.000402457 -0.003668272 0.002469486 0.001041635 0.003658817 0.000598710 -0.005135611 -0.000312528 -0.004588735 0.001472838 0.001373559 0.005444509 0.001749966 -0.000592018 -0.004070583 -0.003660408 0.001248943 0.054406502 0.009200222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1038.45046256458 -1038.45047767385 -0.000015109264 -1038.45047765486 0.000000018985 -1038.45047773182 -0.000000076956 -1038.45047774204 -0.000000010226 -1038.45047774354 -0.000000001496 -1038.45047774373 -0.000000000192 -1038.45047774368 0.000000000048 -1038.45047774 8 1.032971211260e+03 -6.687211995710e+03 2.478724858805e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.729584 -14.039290 -13.988797 -9.998559 -9.948164 -9.943554 -9.924526 -9.921570 -9.917535 -9.914228 -9.911815 -9.910760 -9.909472 -9.909040 -9.906210 -9.906022 -9.905942 -9.905447 -9.904967 -9.903726 -9.903434 -9.903036 -9.901572 -9.896809 -9.882957 -0.945097 -0.862643 -0.847435 -0.776908 -0.772403 -0.728652 -0.707211 -0.703577 -0.677509 -0.675185 -0.672809 -0.663421 -0.647037 -0.619692 -0.593376 -0.575623 -0.551174 -0.544969 -0.542425 -0.525624 -0.520783 -0.508455 -0.497552 -0.463184 -0.459510 -0.447253 -0.445406 -0.436765 -0.427380 -0.423133 -0.415856 -0.406317 -0.403444 -0.398205 -0.395373 -0.379081 -0.377043 -0.372520 -0.370804 -0.360396 -0.358028 -0.353555 -0.344279 -0.340932 -0.333744 -0.331388 -0.323747 -0.322268 -0.316903 -0.314710 -0.308176 -0.307876 -0.306037 -0.302925 -0.300097 -0.297033 -0.293107 -0.290175 -0.283331 -0.245140 -0.228069 -0.225345 -0.217690 -0.199046 -0.192730 -0.165533 -0.047700 -0.038212 -0.037635 -0.036119 -0.013321 0.042711 0.061453 0.068963 0.078516 0.080590 0.086624 0.092061 0.095000 0.100592 0.103124 0.106490 0.109173 0.109669 0.120008 0.126662 0.128145 0.131616 0.134607 0.136396 0.140522 0.141981 0.147760 0.149354 0.154824 0.156788 0.159672 0.165732 0.167779 0.177029 0.180905 0.183513 0.186249 0.189489 0.193314 0.194578 0.203051 0.205909 0.209642 0.213165 0.220122 0.228337 0.230453 0.235307 0.236908 0.238821 0.248990 0.253117 0.258368 0.261499 0.266962 0.273702 0.277408 0.284402 0.287222 0.289802 0.296633 0.301833 0.305483 0.307855 0.317850 0.323478 0.330637 0.332473 0.335371 0.340672 0.349347 0.353166 0.354800 0.357820 0.361546 0.362382 0.367587 0.371362 0.373918 0.380130 0.385103 0.387472 0.389283 0.393856 0.395670 0.402470 0.406167 0.408065 0.412265 0.416748 0.419550 0.424502 0.426741 0.430489 0.441885 0.446481 0.449163 0.455432 0.462942 0.469810 0.472301 0.483882 0.487510 0.491700 0.496923 0.508708 0.512468 0.521390 0.529492 0.535680 0.544028 0.560987 0.570563 0.583635 0.593557 0.616790 0.619785 0.626093 0.627355 0.628298 0.632738 0.644562 0.659232 0.666095 0.678356 0.691417 0.709292 0.715065 0.734033 0.743233 0.749984 0.767601 0.796996 0.813283 0.843382 0.854657 0.868233 0.888005 0.898493 0.900701 0.912286 0.913719 0.918930 0.923841 0.929827 0.942499 0.945360 0.964697 0.973160 0.986496 0.990429 1.007190 1.019336 1.029521 1.038284 1.059613 1.066773 1.072114 1.087588 1.101566 1.106569 1.108120 1.116778 1.121264 1.129836 1.138959 1.146641 1.154776 1.163075 1.178499 1.195105 1.200540 1.213169 1.247215 1.254954 1.273914 1.309794 1.316233 1.333101 1.343137 1.360711 1.370749 1.403418 1.451079 1.476376 1.507965 1.525136 1.564820 1.620126 1.693089 22.310636 22.323621 22.442500 22.481233 22.527906 22.551428 22.560041 22.561392 22.566580 22.593243 22.598760 22.625921 22.646281 22.648475 22.658846 22.668502 22.675420 22.683297 22.688731 22.698121 22.774627 22.783555 31.549296 31.553046 41.566922 29.117227 22.045821 22.048998 15.958234 15.956474 15.957507 15.958413 15.958028 15.957461 15.955732 15.956168 15.958068 15.954599 15.955799 15.956013 15.955740 15.955693 15.956201 15.956314 15.954519 15.955005 15.954495 15.957399 15.956101 15.957176 2.424862 2.005769 1.694954 1.475539 1.524090 1.469241 1.443220 1.542540 1.600149 1.596533 1.602397 1.550629 1.528198 1.595114 1.475234 1.493562 1.466071 1.426270 1.516472 1.438606 1.367451 1.398412 1.368368 1.181571 1.040684 1.179145 1.101610 1.113610 1.409525 1.067972 1.125955 1.299681 1.208622 1.271930 1.246326 1.216842 1.247590 1.209577 1.197859 1.321456 1.413815 1.472710 1.261691 1.333023 1.220757 1.350381 1.170855 1.218123 1.330020 1.283644 1.176853 1.366935 1.306230 1.449781 1.268482 1.360519 1.415249 1.352683 1.221847 1.479205 1.173783 1.131808 1.207708 2.156014 1.909652 1.757017 1.626212 1.369980 1.389900 1.427354 1.940195 1.110420 1.065810 1.246409 1.322293 1.283151 1.237777 1.374682 1.433264 1.234441 1.357192 1.284343 1.317275 1.356234 1.321621 1.426949 1.192291 1.179135 1.195106 1.283366 1.276698 1.299821 1.366593 1.222366 1.418136 1.241198 1.234091 1.371203 1.374415 1.421739 1.241767 1.276195 1.235577 1.508789 1.467132 1.362240 1.386811 1.409979 1.193671 1.224264 1.334237 1.183574 1.212291 1.358747 1.380213 1.211391 1.356558 1.219845 1.402589 1.352109 1.334581 1.319744 1.493207 1.467605 1.450279 1.505610 1.508032 1.409590 1.500560 1.533262 1.728253 1.617338 1.477875 1.788355 1.736390 1.710353 2.047766 1.795420 1.811676 2.031963 1.958264 1.764495 1.771498 1.657695 1.633118 1.747950 1.644311 1.989430 2.089462 1.727523 1.834355 1.656721 1.959971 1.897831 1.982305 2.103834 1.998443 1.942666 1.969062 2.178738 2.194530 1.932625 1.951187 2.141218 2.121229 1.877348 2.019318 2.211637 2.170116 1.926606 1.826468 1.921150 1.974528 2.600504 2.091727 1.791350 2.127617 2.172819 1.938313 1.994268 2.199904 2.306474 2.561241 2.862772 2.350905 2.152705 2.146494 2.312725 1.914735 1.957889 1.899171 2.151946 2.357509 2.684280 2.489571 2.381698 2.475714 2.298100 2.401191 2.472440 2.617809 2.573920 2.716116 2.856985 2.792426 2.969464 2.857694 2.921645 2.888903 2.893270 2.879033 2.888666 2.933577 2.928193 2.944789 2.911741 2.953385 2.936120 2.888093 2.876960 2.993375 2.967611 2.937799 2.863089 2.800029 2.676758 2.621556 2.836802 2.688759 2.625962 2.641788 2.680778 2.788818 2.834462 2.686765 2.693929 2.692464 2.769845 2.661539 2.696879 2.828455 2.702059 2.811172 2.822981 2.844831 2.770526 2.809689 2.832847 2.860652 3.050964 2.886383 3.098753 3.755728 3.360612 3.785015 5.176340 57.407153 57.408126 57.405768 57.411689 57.410145 57.404819 57.406243 57.406302 57.407554 57.404000 57.403431 57.396472 57.397906 57.395028 57.391269 57.382656 57.394655 57.391886 57.386784 57.379756 57.381406 57.382607 80.071612 80.070894 105.845084 1.032971211260D+03 PT13999S 2017-11-13T11:42:38.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13242 0.85926 0.96832 0.84480 1.22508 1.12765 1.06739 0.35123 0.36244 0.28606 1.15955 0.83067 0.84436 0.76000 0.98640 0.98301 1.00104 0.15242 0.14877 0.18702 1.15921 0.83099 0.81356 0.76701 0.96706 1.06282 1.04393 0.12672 0.26185 0.21771 1.17435 0.81405 0.72731 0.55182 0.90333 0.85722 0.85632 0.09776 0.02718 0.02243 1.17434 0.81405 0.72965 0.67355 0.79632 0.94002 0.89345 0.06667 0.22710 0.13431 1.17428 0.81419 0.72481 0.63293 0.87059 0.90953 0.89054 0.12078 0.21655 0.16516 1.17436 0.81416 0.73426 0.62332 0.88211 0.89876 0.84371 0.13292 0.17540 0.13350 1.17434 0.81408 0.72946 0.70387 0.90830 0.87736 0.83877 0.18587 0.12580 0.14045 1.17439 0.81411 0.73484 0.63428 0.88057 0.84623 0.88661 0.16393 0.12075 0.12828 1.17424 0.81406 0.72110 0.69834 0.89304 0.91294 0.88001 0.15903 0.14971 0.13714 1.17438 0.81404 0.76347 0.31583 0.81260 0.81331 0.95215 -0.09179 0.18110 -0.20408 1.17450 0.81402 0.79002 0.23453 0.90539 0.78877 0.80978 0.06966 0.11571 0.09395 1.17438 0.81391 0.75658 0.38026 0.89983 0.92151 0.77409 -0.13926 -0.22102 0.15096 1.17421 0.81404 0.72154 0.65085 0.87313 0.90366 0.91563 0.12999 0.10975 0.16265 1.17435 0.81403 0.75529 0.52704 0.92060 0.78042 0.92959 0.08313 0.19743 0.15466 1.17432 0.81406 0.75025 0.52180 0.91022 0.80421 0.92846 0.06998 0.23919 0.17000 1.17436 0.81388 0.75380 0.53222 0.92324 0.92146 0.78556 0.15813 0.05730 0.24747 1.17435 0.81402 0.75142 0.53636 0.90662 0.94152 0.78559 0.05461 0.21818 0.22933 1.17419 0.81428 0.72095 0.71459 0.91887 0.88230 0.92364 0.18700 0.16025 0.21473 1.17439 0.81410 0.75573 0.52091 0.90790 0.77231 0.94153 0.02190 0.21831 0.10734 1.17438 0.81411 0.75467 0.51528 0.90845 0.77874 0.93657 0.05607 0.23029 0.06540 1.17438 0.81408 0.75538 0.50992 0.90568 0.94451 0.77216 -0.01140 0.16446 0.21649 1.17439 0.81411 0.75542 0.51443 0.92339 0.92400 0.77406 0.15492 -0.02809 0.23409 1.17437 0.81415 0.75445 0.52188 0.92490 0.78453 0.91601 0.15967 0.23221 -0.02801 1.17438 0.81415 0.75463 0.52160 0.91467 0.92772 0.78083 0.09448 0.04017 0.22644 0.51304 0.22840 0.51865 0.28713 0.51521 0.24995 0.51789 0.25630 0.51547 0.24891 0.51632 0.27060 0.51525 0.26017 0.51430 0.26574 0.51347 0.26442 0.51465 0.24757 0.51871 0.28810 0.50648 0.25859 0.51738 0.28943 0.51037 0.26445 0.50792 0.29216 0.51038 0.21057 0.52071 0.25209 0.52105 0.28261 0.52002 0.23762 0.50815 0.24535 0.51177 0.25871 0.51885 0.26998 0.51870 0.25075 0.51942 0.25284 0.51984 0.25120 0.51984 0.25216 0.51973 0.24784 0.51977 0.24806 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 H H H H -0.224639 -0.053241 -0.250860 -0.031760 -0.449458 -0.519368 -0.412504 -0.498297 -0.383989 -0.539601 0.468986 0.203680 0.488760 -0.455451 -0.336548 -0.382485 -0.367430 -0.412001 -0.710812 -0.234402 -0.233956 -0.245676 -0.240697 -0.254151 -0.249065 0.258558 0.194222 0.234840 0.225806 0.235620 0.213079 0.224579 0.219962 0.222105 0.237785 0.193191 0.234937 0.193199 0.225181 0.199915 0.279047 0.227201 0.196334 0.242361 0.246499 0.229525 0.211168 0.230553 0.227742 0.228961 0.227998 0.232434 0.232163 0.00000 -9.94355 -9.92453 -9.92157 -9.91754 -9.91423 -9.91181 -9.91076 -9.90947 -9.90904 -9.90621 -9.90602 -9.90594 -9.90545 -9.90497 -9.90373 -9.90343 -9.90304 -9.90157 -9.89681 -9.88296 -0.94510 -0.86264 -0.84744 -0.77691 -0.77240 -0.72865 -0.70721 -0.70358 -0.67751 -0.67518 -0.67281 -0.66342 -0.64704 -0.61969 -0.59338 -0.57562 -0.55117 -0.54497 -0.54242 -0.52562 -0.52078 -0.50846 -0.49755 -0.46318 -0.45951 -0.44725 -0.44541 -0.43677 -0.42738 -0.42313 -0.41586 -0.40632 -0.40344 -0.39821 -0.39537 -0.37908 -0.37704 -0.37252 -0.37080 -0.36040 -0.35803 -0.35355 -0.34428 -0.34093 -0.33374 -0.33139 -0.32375 -0.32227 -0.31690 -0.31471 -0.30818 -0.30788 -0.30604 -0.30292 -0.30010 -0.29703 -0.29311 -0.29018 -0.28333 -0.24514 -0.22807 -0.22534 -0.21769 -0.19905 -0.19273 -0.16553 -0.04770 -0.03821 -0.03764 -0.03612 -0.01332 0.04271 0.06145 0.06896 0.07852 0.08059 0.08662 0.09206 0.09500 0.10059 0.10312 0.10649 0.10917 0.10967 0.12001 0.12666 0.12814 0.13162 0.13461 0.13640 0.14052 0.14198 0.14776 0.14935 0.15482 0.15679 0.15967 0.16573 0.16778 0.17703 0.18091 0.18351 0.18625 0.18949 0.19331 0.19458 0.20305 0.20591 0.20964 0.21317 0.22012 0.22834 0.23045 0.23531 0.23691 0.23882 0.24899 0.25312 0.25837 0.26150 0.26696 0.27370 0.27741 0.28440 0.28722 0.28980 0.29663 0.30183 0.30548 0.30785 0.31785 0.32348 0.33064 0.33247 0.33537 0.34067 0.34935 0.35317 0.35480 0.35782 0.36155 0.36238 0.36759 0.37136 0.37392 0.38013 0.38510 0.38747 0.38928 0.39386 0.39567 0.40247 0.40617 0.40806 0.41227 0.41675 0.41955 0.42450 0.42674 0.43049 0.44188 0.44648 0.44916 0.45543 0.46294 0.46981 0.47230 0.48388 0.48751 0.49170 0.49692 0.50871 0.51247 0.52139 0.52949 0.53568 0.54403 0.56099 0.57056 0.58363 0.59356 0.61679 0.61978 0.62609 0.62736 0.62830 0.63274 0.64456 0.65923 0.66610 0.67836 0.69142 0.70929 0.71507 0.73403 0.74323 0.74998 0.76760 0.79700 0.81328 0.84338 0.85466 0.86823 0.88801 0.89849 0.90070 0.91229 0.91372 0.91893 0.92384 0.92983 0.94250 0.94536 0.96470 0.97316 0.98650 0.99043 1.00719 1.01934 1.02952 1.03828 1.05961 1.06677 1.07211 1.08759 1.10157 1.10657 1.10812 1.11678 1.12126 1.12984 1.13896 1.14664 1.15478 1.16308 1.17850 1.19511 1.20054 1.21317 1.24722 1.25495 1.27391 1.30979 1.31623 1.33310 1.34314 1.36071 1.37075 1.40342 1.45108 1.47638 1.50796 1.52514 1.56482 1.62013 1.69309 22.31064 22.32362 22.44250 22.48123 22.52791 22.55143 22.56004 22.56139 22.56658 22.59324 22.59876 22.62592 22.64628 22.64848 22.65885 22.66850 22.67542 22.68330 22.68873 22.69812 22.77463 22.78356 31.54930 31.55305 41.56692 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 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0.26246 0.51924 0.23414 0.51610 0.25705 0.51713 0.25903 0.51541 0.30326 0.51032 0.26304 0.51425 0.27438 0.50979 0.25372 0.51116 0.25968 0.51220 0.22147 0.51731 0.25143 0.51656 0.25549 0.51628 0.25056 0.50882 0.26521 0.50861 0.25382 0.51067 0.28260 0.51576 0.25708 0.51618 0.25849 0.51616 0.25715 0.51632 0.25982 0.51576 0.25515 0.51596 0.25622 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 H H H H -0.257318 -0.037485 -0.233240 -0.026357 -0.480725 -0.498902 -0.446635 -0.522871 -0.352052 -0.568480 0.448916 0.210107 0.509328 -0.512717 -0.328320 -0.363363 -0.411369 -0.403182 -0.682272 -0.225123 -0.226446 -0.235212 -0.232898 -0.249589 -0.247257 0.258455 0.211265 0.244820 0.214501 0.225911 0.226105 0.221203 0.246619 0.226852 0.223834 0.181327 0.226639 0.211369 0.236487 0.229153 0.266333 0.231261 0.227956 0.233159 0.225963 0.237566 0.206728 0.227159 0.225331 0.226686 0.223859 0.229092 0.227827 0.00000 -3.40241870e-01 8.22829099e-01 1.42495060e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8648 2.0914 3.6219 4.2708 -147.0518 -152.7251 -146.4845 13.3919 1.3936 -2.0889 1.7020 -3.9713 2.2693 13.3919 1.3936 -2.0889 -32.9105 47.8646 -60.7438 -45.7377 72.0694 20.8509 24.6976 41.6406 2.4056 -19.9407 -10437.4964 -3038.5399 -1182.2129 -392.2306 64.0038 -648.8727 -321.0711 259.6496 -334.2912 -2342.1513 -2054.7032 -736.5456 -176.0969 132.1627 -252.6898 0 -1038.4504777 9.094E-9 1.773E-5 1.2653872,-2.9525573,1.68717,9.9565245,1.0360756,-1.5530652 C01 [X(C22H28N2O1)] -0.3402419 0.8228291 1.4249506 @ -0.000026250 0.000008664 0.000044678 0.000018742 -0.000018207 0.000060780 -0.000019334 0.000039088 0.000018550 0.000025618 -0.000030501 0.000046264 -0.000056111 0.000039676 -0.000050496 0.000022804 0.000003936 -0.000011772 -0.000019617 -0.000010843 -0.000047207 0.000023944 -0.000001866 0.000011317 0.000023090 0.000051734 -0.000022317 -0.000017170 -0.000010248 -0.000000580 -0.000000191 -0.000002838 0.000033323 -0.000017587 -0.000083100 -0.000080995 0.000008179 0.000017174 -0.000004880 0.000048861 0.000018059 0.000019257 -0.000003071 -0.000000953 -0.000006875 0.000005973 0.000002562 -0.000007351 0.000001808 -0.000010241 0.000003240 0.000003530 0.000004298 -0.000004855 -0.000001065 0.000003462 0.000010575 -0.000004753 -0.000003637 -0.000013185 -0.000002690 -0.000004829 0.000005343 -0.000000764 -0.000007052 -0.000000664 -0.000008642 -0.000003240 0.000002226 0.000010567 0.000004316 -0.000001622 -0.000005263 0.000002170 0.000000055 -0.000006837 0.000007984 -0.000003311 0.000006138 -0.000003633 0.000009455 0.000009808 -0.000010741 0.000005215 -0.000007513 -0.000005659 0.000003304 -0.000001717 -0.000001571 -0.000000644 -0.000004098 0.000001087 0.000000926 -0.000004482 0.000004234 0.000007169 -0.000005055 0.000007674 -0.000009291 -0.000002891 0.000004782 0.000001500 -0.000001830 -0.000003381 -0.000003439 0.000006922 -0.000016830 0.000003578 -0.000000849 -0.000001199 -0.000003055 -0.000000183 0.000002729 -0.000000764 -0.000014335 -0.000002579 -0.000004201 0.000001835 0.000010210 -0.000001029 0.000006910 0.000004155 -0.000000620 -0.000001999 -0.000002658 0.000002005 0.000002237 0.000003369 -0.000001400 0.000000295 0.000003627 -0.000000726 -0.000003134 -0.000004567 -0.000006034 0.000002086 -0.000005402 0.000001872 -0.000000280 0.000000295 -0.000005733 0.000002980 -0.000000617 -0.000000437 0.000004114 0.000002040 0.000000439 0.000001579 -0.000001882 -0.000001120 -0.000002403 0.000001964 -0.000000577 0.000004136 0.000001047 0.000003806 -0.000002037 -0.000002062 0.000000306 308.24819999999977 AuxInfo=1/0/N:19,14,25,24,22,23,20,21,17,18,15,16,10,6,9,7,5,8,13,4,11,12,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,21.3,22.3,25.1/rA:53O1NNCCCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s3s4;s2;s9;s3;s1s3;s10;s12;s11;s11;s13;s13;s14;s15;s16;s17;s18;s20s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000207648 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.24819999999977 0 1 AuxInfo=1/0/N:19,14,25,24,22,23,20,21,17,18,15,16,10,6,9,7,5,8,13,4,11,12,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,21.3,22.3,25.1/rA:53O1NNCCCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s3s4;s2;s9;s3;s1s3;s10;s12;s11;s11;s13;s13;s14;s15;s16;s17;s18;s20s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18332.inp" -scrdir="/scratch/" chk=000207648-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 000207648 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 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000391 0.000071 0.087735 0.023765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.657959e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2137.0654307217 306 712 306 91 91 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 53 53 53 1.00e+00 60 F C22H28N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.24819999999977 AuxInfo=1/0/N:19,14,25,24,22,23,20,21,17,18,15,16,10,6,9,7,5,8,13,4,11,12,2,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,21.3,22.3,25.1/rA:53O1NNCCCCCCCC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s3s4;s2;s9;s3;s1s3;s10;s12;s11;s11;s13;s13;s14;s15;s16;s17;s18;s20s21;s22s23;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s15;s16;s17;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3780002 0.1127397 0.0949957 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= 21321 NPrTT= 107562 LenC2= 18151 LenP2D= 55481. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 8.61D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 292 293 293 294 294 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1037.97835983412 -1037.93045104928 0.047908784835 -1038.23628853066 -0.305837481376 -1038.31759306273 -0.081304532071 -1038.44637320226 -0.128780139532 -1038.44940025330 -0.003027051035 -1038.45018909965 -0.000788846356 -1038.45031688985 -0.000127790198 -1038.45032283339 -0.000005943540 -1038.45049187645 -0.000169043057 -1038.45050199807 -0.000010121621 -1038.45049833855 0.000003659522 -1038.45050236800 -0.000004029455 -1038.45050252994 -0.000000161939 -1038.45050253187 -0.000000001934 -1038.45050253206 -0.000000000183 -1038.45050253206 -0.000000000003 -1038.45050253 17 1.032971180751e+03 -6.687212187744e+03 2.478725073739e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303748 IEndB= 303748 NGot= 939524096 MDV= 939330931 LenX= 939330931 LenY= 939236854 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523256 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= 740000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.96D-14 1.00D-09 XBig12= 4.55D+02 7.43D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.96D-14 1.00D-09 XBig12= 1.22D+02 1.61D+00. 159 vectors produced by pass 2 Test12= 1.96D-14 1.00D-09 XBig12= 3.95D-01 4.45D-02. 159 vectors produced by pass 3 Test12= 1.96D-14 1.00D-09 XBig12= 9.29D-05 6.45D-04. 81 vectors produced by pass 4 Test12= 1.96D-14 1.00D-09 XBig12= 1.46D-08 8.80D-06. 4 vectors produced by pass 5 Test12= 1.96D-14 1.00D-09 XBig12= 1.30D-12 7.80D-08. 3 vectors produced by pass 6 Test12= 1.96D-14 1.00D-09 XBig12= 9.66D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 724 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.220 -23.978 237.130 -25.989 -7.401 184.121 504.535 -40.170 434.898 -58.177 -30.645 358.381 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9972.700S 2017-11-13T12:24:29.000+01:00 -18.72957 -14.03927 -13.98881 -9.99854 -9.94816 -9.94355 -9.92453 -9.92157 -9.91754 -9.91423 -9.91181 -9.91075 -9.90947 -9.90903 -9.90621 -9.90603 -9.90594 -9.90544 -9.90497 -9.90374 -9.90344 -9.90303 -9.90157 -9.89681 -9.88296 -0.94509 -0.86263 -0.84744 -0.77691 -0.77240 -0.72865 -0.70721 -0.70358 -0.67751 -0.67518 -0.67281 -0.66342 -0.64704 -0.61969 -0.59337 -0.57562 -0.55117 -0.54497 -0.54242 -0.52562 -0.52078 -0.50846 -0.49755 -0.46318 -0.45952 -0.44725 -0.44541 -0.43676 -0.42737 -0.42314 -0.41585 -0.40632 -0.40344 -0.39821 -0.39537 -0.37908 -0.37704 -0.37252 -0.37080 -0.36040 -0.35803 -0.35355 -0.34428 -0.34092 -0.33374 -0.33139 -0.32374 -0.32227 -0.31690 -0.31471 -0.30818 -0.30787 -0.30604 -0.30292 -0.30009 -0.29703 -0.29311 -0.29018 -0.28333 -0.24513 -0.22807 -0.22536 -0.21769 -0.19904 -0.19272 -0.16553 -0.04770 -0.03821 -0.03764 -0.03613 -0.01331 0.04272 0.06146 0.06898 0.07853 0.08060 0.08662 0.09206 0.09501 0.10061 0.10312 0.10649 0.10918 0.10968 0.12004 0.12667 0.12814 0.13162 0.13461 0.13640 0.14052 0.14198 0.14776 0.14935 0.15484 0.15680 0.15967 0.16573 0.16778 0.17703 0.18091 0.18352 0.18626 0.18949 0.19332 0.19459 0.20306 0.20593 0.20963 0.21316 0.22012 0.22833 0.23045 0.23531 0.23692 0.23883 0.24900 0.25313 0.25838 0.26153 0.26697 0.27372 0.27741 0.28442 0.28723 0.28983 0.29663 0.30184 0.30551 0.30786 0.31788 0.32348 0.33063 0.33249 0.33536 0.34065 0.34935 0.35319 0.35481 0.35782 0.36155 0.36238 0.36758 0.37134 0.37391 0.38015 0.38512 0.38749 0.38930 0.39391 0.39570 0.40247 0.40621 0.40806 0.41227 0.41678 0.41955 0.42451 0.42673 0.43050 0.44188 0.44651 0.44920 0.45545 0.46298 0.46983 0.47232 0.48390 0.48750 0.49172 0.49695 0.50873 0.51249 0.52142 0.52949 0.53569 0.54404 0.56098 0.57055 0.58364 0.59357 0.61682 0.61978 0.62608 0.62736 0.62831 0.63279 0.64454 0.65923 0.66609 0.67830 0.69141 0.70932 0.71506 0.73404 0.74325 0.74999 0.76761 0.79700 0.81328 0.84334 0.85466 0.86821 0.88799 0.89848 0.90070 0.91227 0.91372 0.91893 0.92384 0.92981 0.94250 0.94535 0.96470 0.97315 0.98649 0.99043 1.00719 1.01934 1.02953 1.03828 1.05960 1.06674 1.07211 1.08760 1.10157 1.10658 1.10812 1.11678 1.12127 1.12984 1.13897 1.14665 1.15479 1.16307 1.17850 1.19511 1.20055 1.21317 1.24721 1.25496 1.27392 1.30980 1.31625 1.33312 1.34314 1.36071 1.37075 1.40349 1.45110 1.47639 1.50797 1.52514 1.56485 1.62014 1.69312 22.31064 22.32362 22.44251 22.48124 22.52790 22.55143 22.56004 22.56139 22.56658 22.59325 22.59876 22.62592 22.64629 22.64848 22.65885 22.66850 22.67543 22.68329 22.68873 22.69813 22.77463 22.78355 31.54930 31.55305 41.56693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 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 H H H H -0.257417 -0.037643 -0.233501 -0.026048 -0.480407 -0.498982 -0.446747 -0.522891 -0.352374 -0.568222 0.449058 0.210476 0.509115 -0.512712 -0.328283 -0.363548 -0.411240 -0.403166 -0.682338 -0.225195 -0.226368 -0.235249 -0.232807 -0.249607 -0.247276 0.258361 0.211259 0.244763 0.214510 0.225924 0.226160 0.221169 0.246605 0.226846 0.223914 0.181400 0.226626 0.211342 0.236467 0.229128 0.266331 0.231296 0.227840 0.233184 0.225973 0.237577 0.206729 0.227181 0.225299 0.226708 0.223821 0.229109 0.227849 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 -0.257417 -0.037643 -0.233501 0.232313 -0.024385 -0.058548 0.000583 -0.049440 0.052940 -0.130255 0.449058 0.210476 0.509115 -0.047116 -0.061952 -0.132253 -0.183400 -0.169981 -0.012060 0.001986 -0.001069 -0.008541 -0.008986 -0.020499 -0.019427 0.00000 2.56007592e-01 1.33386754e+00 -9.89187902e-01 3.21219502e+02 -2.39781600e+01 2.37129759e+02 -2.59894167e+01 -7.40107769e+00 1.84121240e+02 -5.4527 -3.2453 -0.0003 0.0002 0.0005 4.1841 15.3439 17.4952 27.7673 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2733 16.9099 27.7315 34.8802 39.9326 47.4752 49.8815 64.6662 77.5685 101.5218 121.3310 130.8395 147.2572 189.0851 202.3088 231.7361 238.4055 256.9395 280.1228 296.7894 329.1725 347.1073 364.0186 375.1966 387.1692 403.0804 403.6078 409.9347 430.3850 500.5007 508.9088 557.9386 565.3765 579.4104 602.5004 614.2603 618.1119 635.1258 658.0460 693.7984 705.6841 727.2945 754.6331 766.8103 789.2026 793.4762 803.8695 816.0227 827.6283 836.5480 839.8830 853.2916 866.9861 904.4764 908.5278 916.7743 925.1461 963.6774 964.5017 974.7408 987.1744 989.5900 989.7248 991.8097 993.0436 1004.5486 1016.5522 1026.2693 1026.4370 1040.6947 1051.2662 1065.6945 1070.9681 1080.7764 1081.1958 1088.1377 1095.6993 1108.4341 1118.8979 1160.2003 1171.7150 1172.8977 1180.7619 1186.9244 1189.7986 1214.3966 1216.4053 1219.0087 1230.3591 1259.9108 1264.8935 1276.0788 1289.4216 1293.9825 1295.9798 1301.2991 1319.6989 1321.2190 1323.7386 1328.4604 1335.6740 1342.3650 1361.8189 1368.8219 1381.9241 1382.3615 1392.6288 1440.0716 1440.2982 1449.8154 1462.0082 1464.3859 1468.0228 1471.7090 1477.0114 1479.2090 1482.7309 1483.3387 1484.5492 1491.8536 1580.6205 1592.1709 1594.6496 1612.0885 1614.0750 2860.1824 2967.2494 2979.0710 2980.4525 2987.9615 2995.0935 2995.8975 2997.0150 3017.5422 3019.2451 3026.0827 3058.7625 3061.5668 3063.6692 3074.4584 3091.6320 3106.3470 3106.5935 3112.6881 3114.6925 3126.1120 3130.4446 3136.0902 3141.7750 3149.1731 3161.0077 3164.0655 3192.5204 5.1949 4.4408 3.9356 4.1659 4.6086 4.0774 4.1663 4.6272 4.0237 2.6995 1.6743 2.7524 2.8262 4.1137 1.2999 3.8355 3.5470 3.1230 3.3220 5.2225 2.3182 2.7396 3.0567 2.4951 4.4773 2.8329 2.8082 2.5976 2.4043 3.2429 3.0266 2.9810 4.7279 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0.2072 0.1452 0.6960 1.0139 1.3893 1.1206 4.8166 3.1371 0.1824 3.3769 4.3256 7.8625 4.8196 1.3955 0.4798 0.2695 4.1332 7.0256 19.6356 1.5299 10.5218 4.5742 4.2433 1.0420 0.2664 7.5247 3.6285 46.7677 52.4295 12.1512 35.9698 50.8725 2.1191 1.4619 3.8988 14.7943 3.5366 0.4198 11.2675 0.8527 10.3326 2.8017 5.8904 5.6562 3.6597 15.7078 0.2993 0.2234 0.2517 0.3256 0.0976 4.0191 0.2436 2.8944 9.3587 12.8892 3.3699 14.5386 48.4142 50.2669 1.2723 13.3090 1.4198 7.5236 30.1633 10.4484 9.5311 60.6894 0.2569 0.5033 22.9794 0.9737 1.5904 30.9521 18.2536 11.0392 57.0273 0.8985 13.1765 40.7364 2.7860 0.9770 0.6749 15.8103 1.9851 5.6342 0.3166 0.2763 5.2009 91.0689 3.1557 79.2410 0.2618 2.1782 29.6500 8.1102 8.5831 12.1840 2.5535 16.2883 3.8794 9.2002 25.6015 6.1230 15.2013 78.4300 5.6550 7.5175 123.4605 1.2237 42.8537 59.7491 7.4961 79.8526 25.6688 15.0561 64.1015 52.0250 2.6379 30.0793 45.0734 14.6292 20.7009 13.8234 17.1059 13.4312 67.4972 53.2099 29.1775 21.2336 45.9349 8.0579 11.8244 2.3887 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