Gaussian 09 GINC-KIMIK2064 CBGUSER 000233684 EM64L-G09RevD.01 19-Dec-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 262.20139999999986 0 1 AuxInfo=1/0/N:21,19,20,10,17,18,7,11,5,6,8,9,12,13,15,16,14,2,4,3,1/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,17.3/rA:48ONNNCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s3s6;s7;s4s10;s4;s4;s3;s1s12;s1s13;s14;s14;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1573.inp" -scrdir="/scratch/" chk=000233684.chk nprocshared=4 mem=3GB #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 000233684 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 16 14 14 14 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 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 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 2 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 15 16 5 6 7 8 9 14 11 12 13 8 22 23 9 24 25 10 26 27 28 29 30 31 11 32 33 34 35 15 36 37 16 38 39 17 18 40 41 42 43 19 44 20 45 21 46 21 47 48 1.4427 1.4426 1.4994 1.4998 1.5008 1.4964 1.4964 1.423 1.5009 1.5004 1.5008 1.5417 1.1115 1.1123 1.5421 1.112 1.1117 1.5387 1.1102 1.1156 1.1136 1.1131 1.1131 1.1137 1.5387 1.1075 1.1075 1.1101 1.1155 1.5365 1.111 1.1113 1.5369 1.111 1.1111 1.4154 1.4155 1.1041 1.1035 1.1036 1.1042 1.3932 1.0878 1.3931 1.0879 1.3983 1.0899 1.3984 1.0899 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 6 8 8 9 11 11 12 2 2 2 8 8 22 2 2 2 9 9 24 2 2 2 10 10 26 3 3 3 5 5 28 3 3 3 6 6 30 7 7 7 11 11 32 4 4 4 10 10 34 4 4 4 15 15 36 4 4 4 16 16 38 3 3 17 1 1 1 12 12 40 1 1 1 13 13 42 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 6 7 7 9 14 14 12 13 13 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 11 32 33 32 33 33 10 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 17 18 18 12 40 41 40 41 41 13 42 43 42 43 43 19 44 44 20 45 45 21 46 46 21 47 47 20 48 48 112.2804 109.2744 111.2606 110.7455 110.4996 117.5964 117.5815 111.1525 110.5998 109.5862 109.4415 108.2554 112.9244 109.1364 109.6728 107.3217 109.418 112.9828 108.2401 109.6835 108.9834 107.4376 109.9893 112.9504 108.9232 109.9368 108.3366 106.5461 109.3801 109.4401 111.382 109.1444 109.9498 107.5004 109.5207 111.3621 109.4338 109.8978 109.0838 107.494 111.8321 108.856 110.4158 110.4083 108.8427 106.3418 109.999 112.9692 108.8693 109.9278 108.3417 106.5749 108.661 108.2604 112.9569 109.9094 109.7364 107.2794 108.642 113.0186 108.2539 109.7578 109.7369 107.3863 120.5614 120.5405 118.6373 110.5583 108.9105 102.3809 111.7686 112.3336 110.4618 110.7076 102.377 108.8847 112.2802 111.7116 110.4603 120.212 120.2967 119.4844 120.2135 120.2878 119.4916 120.8755 119.41 119.7144 120.874 119.4151 119.7108 119.1857 120.411 120.4032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 15 15 15 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 9 14 14 14 8 8 8 14 14 14 8 8 9 9 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 7 7 7 32 32 32 33 33 33 4 4 4 36 36 36 37 37 37 4 4 4 38 38 38 39 39 39 3 3 18 18 3 3 17 17 14 14 44 44 14 14 45 45 17 17 46 46 18 18 47 47 1 1 1 1 1 1 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 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 15 15 15 16 16 16 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 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 40 41 13 42 43 8 22 23 8 22 23 9 24 25 9 24 25 10 26 27 10 26 27 5 28 29 5 28 29 6 30 31 6 30 31 17 18 17 18 10 34 35 10 34 35 15 36 37 15 36 37 16 38 39 16 38 39 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 11 32 33 11 32 33 11 32 33 4 34 35 4 34 35 4 34 35 1 40 41 1 40 41 1 40 41 1 42 43 1 42 43 1 42 43 19 44 19 44 20 45 20 45 21 46 21 46 21 47 21 47 20 48 20 48 19 48 19 48 -58.3105 64.8623 -178.1674 58.205 178.0675 -64.9768 -60.8042 -179.6525 61.6683 176.5994 57.751 -60.9281 60.6184 -61.891 179.2603 -176.4777 61.0129 -57.8358 -79.5012 43.7334 161.9048 158.7541 -78.0113 40.16 -58.9111 -178.4371 62.8349 162.2209 42.6948 -76.0332 58.826 -62.9369 178.3593 -162.2992 75.938 -42.7658 -24.9045 161.0405 -160.8661 25.0789 -78.9343 44.3092 162.4922 159.0989 -77.6576 40.5254 178.1349 58.7995 -59.8499 -59.3109 -178.6463 62.7044 -178.0053 59.9248 -58.891 59.1124 -62.9575 178.2266 59.6567 179.3648 -62.948 177.9577 -62.3342 55.353 -64.7363 54.9718 172.659 -59.3829 63.2554 -179.1311 65.0749 -172.2869 -54.6734 -177.562 -54.9238 62.6897 -73.7372 164.0021 47.6192 161.2802 39.0195 -77.3633 45.2169 -77.0438 166.5734 -73.4344 161.5587 45.463 47.9337 -77.0732 166.8312 164.3046 39.2976 -76.798 58.134 -63.3649 171.8147 176.4323 54.9334 -69.887 -65.8207 172.6804 47.8599 -57.8288 -171.5646 63.7024 66.2042 -47.5316 -172.2646 -176.0086 70.2556 -54.4774 -173.7712 5.2645 0.3953 179.431 173.7723 -5.2556 -0.3955 -179.4233 -0.3642 179.7335 -179.4077 0.69 0.3645 -179.7302 179.4001 -0.6946 0.3212 -179.7927 -179.7768 0.1093 -0.3213 179.7925 179.7737 -0.1125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 288 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 48 48 48 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= 16290 NPrTT= 81525 LenC2= 13253 LenP2D= 41100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.00D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00271 0.00394 0.00460 0.00532 0.00547 0.00605 0.00720 0.00763 0.00913 0.01183 0.01386 0.01792 0.01907 0.01928 0.01966 0.02011 0.02040 0.02107 0.02113 0.02134 0.02147 0.02151 0.02514 0.03090 0.03646 0.04025 0.04074 0.04321 0.04361 0.04513 0.04688 0.04800 0.04983 0.05078 0.05306 0.05430 0.05450 0.05531 0.05609 0.05760 0.05971 0.05980 0.06211 0.06309 0.07862 0.08229 0.08566 0.08795 0.08866 0.08910 0.08995 0.09051 0.09099 0.09127 0.09216 0.09304 0.09461 0.09938 0.10839 0.11618 0.11806 0.12175 0.12663 0.12745 0.12817 0.13272 0.14719 0.15446 0.15763 0.15999 0.16000 0.16008 0.16034 0.16074 0.16504 0.17742 0.18650 0.20720 0.21353 0.21583 0.21928 0.21998 0.22137 0.22949 0.23280 0.24191 0.25610 0.27207 0.27579 0.27893 0.28490 0.28806 0.29223 0.29452 0.30660 0.31293 0.31561 0.31742 0.32024 0.32127 0.32156 0.32231 0.32274 0.32287 0.32362 0.32380 0.32404 0.32412 0.32456 0.32479 0.32489 0.32507 0.32563 0.32623 0.32670 0.32802 0.32952 0.33069 0.33234 0.33268 0.33288 0.33362 0.33668 0.34826 0.34868 0.35067 0.35346 0.35464 0.38174 0.38854 0.40334 0.41142 0.44276 0.45155 0.46132 0.46403 0.49640 RFO step: Lambda=-1.09165295D-07. 1 2 3 0.00230016 0.00000282 0.00000000 0.00000099 0.00000006 0.00000006 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 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 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-0.00024 -0.00018 -0.00013 -0.00023 -0.00006 -0.00001 -0.00011 0.00014 0.00021 0.00034 0.00033 0.00041 0.00053 0.00022 0.00029 0.00042 -0.00034 -0.00047 -0.00035 -0.00039 -0.00053 -0.00040 -0.00046 -0.00060 -0.00047 -0.00023 -0.00029 -0.00010 -0.00016 0.00022 0.00039 0.00009 0.00026 0.00002 0.00001 0.00008 0.00008 0.00000 -0.00002 -0.00016 -0.00018 0.00008 0.00009 0.00008 0.00009 -0.00008 -0.00010 -0.00007 -0.00008 2.78216 2.78387 2.79632 2.79669 2.80948 2.79548 2.79615 2.67952 2.80679 2.80655 2.80814 2.90570 2.08735 2.11906 2.90557 2.11828 2.08868 2.91646 2.11573 2.08966 2.08314 2.10550 2.10540 2.08291 2.91786 2.09351 2.09374 2.11553 2.08969 2.90622 2.08951 2.11706 2.90476 2.11599 2.09068 2.70600 2.70588 2.10117 2.08381 2.08376 2.10111 2.66359 2.06517 2.66352 2.06510 2.67023 2.07225 2.67040 2.07224 2.06876 1.91129 1.89000 1.97566 1.96710 1.99017 2.08227 2.08245 1.97828 1.96521 1.91759 1.94094 1.91392 1.93410 1.88875 1.90399 1.88057 1.93788 1.94282 1.90200 1.89948 1.89547 1.88488 1.96692 1.94151 1.87998 1.91795 1.87259 1.88120 1.95705 1.91001 1.93159 1.87336 1.90530 1.88425 1.95668 1.93056 1.91068 1.90488 1.87373 1.88512 1.95353 1.89574 1.93361 1.93313 1.89484 1.85042 1.96795 1.94341 1.87877 1.91607 1.87448 1.87935 1.92111 1.91277 1.94049 1.90327 1.90428 1.88116 1.91885 1.94820 1.89939 1.90052 1.91114 1.88523 2.12185 2.12200 2.03911 1.94289 1.91346 1.84072 1.90947 1.94139 1.91489 1.94104 1.84104 1.91291 1.94301 1.90968 1.91513 2.11633 2.10875 2.05810 2.11642 2.10860 2.05816 2.11614 2.07345 2.09358 2.11607 2.07328 2.09382 2.06189 2.11069 2.11055 -1.00435 1.11081 -3.11192 1.00860 3.11729 -1.10526 -1.06307 3.13180 1.05791 3.02575 0.93744 -1.13645 1.06580 -1.05334 -3.13033 -3.01801 1.14605 -0.93095 -1.34972 0.81330 2.87132 2.78100 -1.33916 0.71886 -0.82116 -2.89786 1.31089 2.84612 0.76942 -1.30502 0.82526 -1.30525 2.90264 -2.84208 1.31059 -0.76471 -0.28823 2.87690 -2.87635 0.28877 -1.33040 0.83238 2.88849 2.76247 -1.35794 0.69817 3.06288 0.96975 -1.10811 -1.00473 -3.09785 1.10747 -3.05164 1.12052 -0.95853 1.00865 -1.10238 3.10176 0.94537 3.04352 -1.20158 3.04860 -1.13644 0.90165 -1.19309 0.90506 2.94315 -0.95236 1.19273 -3.05136 1.19198 -2.94611 -0.90702 -3.04331 -0.89822 1.14088 -1.14409 2.99925 0.97351 2.96311 0.82326 -1.20247 0.92238 -1.21747 3.03998 -1.11143 2.99397 0.95537 1.00699 -1.17079 3.07380 3.03193 0.85414 -1.18445 1.01245 -1.10505 3.05981 3.11133 0.99383 -1.12449 -1.12132 3.04437 0.92605 -1.02019 -3.06780 1.09557 1.11926 -0.92835 -3.04817 -3.10614 1.12943 -0.99038 -3.08992 0.05395 0.02921 -3.11011 3.08998 -0.05424 -0.02915 3.10982 -0.01115 3.13696 3.12824 -0.00684 0.01102 -3.13677 -3.12802 0.00737 -0.00813 -3.13870 3.12687 -0.00370 0.00819 3.13876 -3.12712 0.00345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000013 0.009144 0.002300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.200551e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 15 16 5 6 7 8 9 14 11 12 13 8 22 23 9 24 25 10 26 27 28 29 30 31 11 32 33 34 35 15 36 37 16 38 39 17 18 40 41 42 43 19 44 20 45 21 46 21 47 48 1.4722 1.4731 1.4797 1.4799 1.4867 1.4792 1.4796 1.418 1.4853 1.4851 1.4861 1.5377 1.1046 1.1213 1.5376 1.1209 1.1053 1.5433 1.1196 1.1058 1.1023 1.1142 1.1141 1.1022 1.544 1.1078 1.108 1.1195 1.1058 1.5379 1.1057 1.1203 1.5372 1.1197 1.1064 1.432 1.432 1.1119 1.1027 1.1027 1.1118 1.4095 1.0929 1.4095 1.0928 1.4131 1.0966 1.4131 1.0966 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 5 5 6 8 8 9 11 11 12 2 2 2 8 8 22 2 2 2 9 9 24 2 2 2 10 10 26 3 3 3 5 5 28 3 3 3 6 6 30 7 7 7 11 11 32 4 4 4 10 10 34 4 4 4 15 15 36 4 4 4 16 16 38 3 3 17 1 1 1 12 12 40 1 1 1 13 13 42 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 16 6 7 7 9 14 14 12 13 13 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 5 28 29 28 29 29 6 30 31 30 31 31 11 32 33 32 33 33 10 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 17 18 18 12 40 41 40 41 41 13 42 43 42 43 43 19 44 44 20 45 45 21 46 46 21 47 47 20 48 48 109.5279 108.2916 113.2053 112.6971 114.0047 119.3237 119.3351 113.3494 112.602 109.8834 111.2009 109.6592 110.8226 108.2181 109.0906 107.749 111.0275 111.3162 108.9704 108.8388 108.6052 107.9962 112.7069 111.2434 107.7098 109.8948 107.2873 107.7742 112.1238 109.4443 110.6744 107.3429 109.1561 107.9579 112.1027 110.6155 109.4847 109.1392 107.3557 108.0067 111.9302 108.62 110.7947 110.7551 108.5628 106.0199 112.7527 111.3541 107.6484 109.7798 107.4012 107.6748 110.0642 109.5836 111.1867 109.0583 109.1118 107.7817 109.9364 111.6279 108.8199 108.8939 109.5085 108.0141 121.5745 121.5845 116.8279 111.315 109.6368 105.4586 109.4083 111.2333 109.7192 111.2104 105.4765 109.6036 111.331 109.4173 109.7319 121.2591 120.8154 117.9254 121.2635 120.8096 117.9268 121.2464 118.8022 119.9504 121.2428 118.7922 119.9641 118.1367 120.9341 120.9262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 15 15 15 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 9 9 9 14 14 14 8 8 8 14 14 14 8 8 9 9 12 12 12 13 13 13 11 11 11 13 13 13 11 11 11 12 12 12 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 7 7 7 32 32 32 33 33 33 4 4 4 36 36 36 37 37 37 4 4 4 38 38 38 39 39 39 3 3 18 18 3 3 17 17 14 14 44 44 14 14 45 45 17 17 46 46 18 18 47 1 1 1 1 1 1 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 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 15 15 15 16 16 16 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 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 40 41 13 42 43 8 22 23 8 22 23 9 24 25 9 24 25 10 26 27 10 26 27 5 28 29 5 28 29 6 30 31 6 30 31 17 18 17 18 10 34 35 10 34 35 15 36 37 15 36 37 16 38 39 16 38 39 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 11 32 33 11 32 33 11 32 33 4 34 35 4 34 35 4 34 35 1 40 41 1 40 41 1 40 41 1 42 43 1 42 43 1 42 43 19 44 19 44 20 45 20 45 21 46 21 46 21 47 21 47 20 48 20 48 19 48 19 -57.5417 63.6527 -178.2892 57.7802 178.5987 -63.3351 -60.902 179.4507 60.6211 173.3743 53.7269 -65.1027 61.0569 -60.366 -179.3668 -172.9217 65.6554 -53.3455 -77.4337 46.515 164.4164 159.2369 -76.8144 41.087 -47.113 -166.11 75.0289 162.974 43.977 -74.8841 47.3458 -74.7173 166.3722 -162.745 75.1919 -43.7185 -16.5201 164.836 -164.8304 16.5257 -76.1943 47.722 165.5282 158.2865 -77.7971 40.0091 175.466 55.5381 -63.5094 -57.5728 -177.5007 63.4518 -174.8281 64.2172 -54.8996 57.7928 -63.1619 177.7213 54.1967 174.4234 -68.8062 174.6981 -65.0753 51.6952 -68.3318 51.8948 168.6653 -54.594 68.3075 -174.8663 68.2701 -168.8284 -52.0022 -174.3882 -51.4867 65.3396 -65.5448 171.8555 55.7863 169.7652 47.1655 -68.9037 52.8527 -69.747 174.1838 -63.6697 171.5495 54.7524 57.7068 -67.074 176.1289 173.7202 48.9395 -67.8576 58.0009 -63.327 175.2948 178.2467 56.9187 -64.4594 -64.2592 174.4129 53.0347 -58.4331 -175.7449 62.7914 64.1514 -53.1604 -174.6241 -177.9423 64.7459 -56.7179 -177.0262 3.1076 1.6793 -178.1869 177.0299 -3.1298 -1.6754 178.1649 -0.6398 179.7338 179.2302 -0.3963 0.6318 -179.7228 -179.2129 0.4325 -0.4701 -179.8394 179.152 -0.2172 0.4741 179.8434 -179.1672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.20139999999986 AuxInfo=1/0/N:21,19,20,10,17,18,7,11,5,6,8,9,12,13,15,16,14,2,4,3,1/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,17.3/rA:48ONNNCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s3s6;s7;s4s10;s4;s4;s3;s1s12;s1s13;s14;s14;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.746346 0.000000 9.435878 2.900537 0.000000 2.860829 4.004606 6.784624 0.000000 8.024014 1.499370 2.479345 5.199483 0.000000 7.260585 1.499808 2.481791 4.796445 2.445842 0.000000 5.797596 1.500847 4.305383 3.125288 2.476416 2.469138 0.000000 9.054249 2.482677 1.496418 6.257174 1.541687 2.897906 3.829672 0.000000 8.383644 2.482998 1.496378 5.926705 2.895802 1.542084 3.825233 2.459016 0.000000 5.253202 2.489778 5.293532 2.490014 3.148762 3.792426 1.538693 4.455003 4.934579 0.000000 4.265918 3.128322 5.840247 1.500944 4.090286 4.260043 2.548755 5.082608 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2.913001 0.000000 2.910159 3.777240 6.411509 0.000000 7.790526 1.479741 2.503173 4.994193 0.000000 6.826512 1.479925 2.503079 4.549552 2.398839 0.000000 5.718730 1.486736 4.345197 3.073819 2.476636 2.469523 0.000000 8.645847 2.489937 1.479246 5.940058 1.537673 2.884772 3.832381 0.000000 7.752803 2.487436 1.479595 5.553943 2.883122 1.537588 3.825667 2.481559 0.000000 5.334101 2.522641 5.328182 2.522684 3.184215 3.816729 1.543332 4.481568 4.963597 0.000000 4.322060 3.092405 5.702108 1.485315 3.996413 4.251674 2.558448 4.947226 5.158414 1.543983 0.000000 2.485683 4.979643 7.758190 1.485132 6.112084 5.781210 3.955288 7.214889 6.923185 3.177187 2.482001 0.000000 2.484242 4.548625 6.769204 1.486055 5.802665 5.107734 4.234295 6.447418 5.802236 3.818453 2.472073 2.432118 0.000000 10.072082 4.320282 1.417965 7.702071 3.808277 3.807758 5.762407 2.500656 2.501106 6.704203 6.992785 9.089104 7.916582 0.000000 1.472218 5.916659 8.594940 2.477491 7.202314 6.413809 4.915374 8.266903 7.561670 4.488564 3.826409 1.537915 2.866332 9.897677 0.000000 1.473130 5.557871 7.719052 2.475678 6.940008 5.815160 5.135422 7.609397 6.557275 4.955138 3.817984 2.866016 1.537152 8.840483 2.405707 0.000000 11.131125 5.213384 2.487513 8.621301 4.364113 4.989227 6.627416 2.915433 3.815408 7.389689 7.726606 9.984342 8.870993 1.432018 10.926310 9.926223 0.000000 10.464881 5.212491 2.487581 8.364855 4.989491 4.363154 6.623949 3.815009 2.916061 7.686962 7.861607 9.779643 8.422084 1.431957 10.412462 9.158819 2.439690 0.000000 12.370523 6.589396 3.776568 9.941056 5.771487 6.254292 8.015353 4.321762 4.969757 8.790914 9.076221 11.329835 10.098473 2.476317 12.235558 11.113505 1.409504 2.810864 0.000000 11.778437 6.588674 3.776608 9.720870 6.254794 5.770425 8.012487 4.969278 4.322352 9.040642 9.190657 11.150973 9.708979 2.476290 11.781869 10.438185 2.810909 1.409474 2.424252 0.000000 12.690303 7.202686 4.302866 10.459824 6.606543 6.605713 8.647927 5.197571 5.198151 9.554209 9.758099 11.885105 10.500610 2.885644 12.649992 11.369234 2.459611 2.459617 1.413052 1.413139 0.000000 7.822647 2.123562 3.434532 4.927905 1.104584 3.367884 2.684607 2.155588 3.886830 2.832071 3.700874 5.923907 5.817691 4.631868 7.178493 7.088239 4.953810 5.901465 6.346415 7.106245 7.319352 0.000000 8.427014 2.150965 2.826202 5.691778 1.121320 2.667725 2.798553 2.179370 3.289116 3.721397 4.794727 6.685039 6.628454 4.043707 7.708519 7.655111 4.568344 5.180505 5.926300 6.407120 6.745205 1.797951 0.000000 7.532228 2.156999 2.821533 5.304704 2.672924 1.120906 2.801373 3.289005 2.175698 4.293502 5.020169 6.385497 6.021889 4.036866 6.969533 6.635689 5.174286 4.560001 6.399821 5.917429 6.736751 3.686090 2.448594 0.000000 6.023528 2.115509 3.438382 4.088239 3.363085 1.105302 2.661617 3.888135 2.161088 3.963524 4.158208 5.294713 4.517501 4.637113 5.702230 4.991096 5.905840 4.960906 7.111457 6.353677 7.325843 4.212718 3.676836 1.801020 0.000000 6.525503 2.161041 4.654092 4.016717 2.667056 2.893368 1.119593 4.150729 4.304209 2.193480 3.518840 4.654740 5.272615 6.049683 5.557807 6.074352 6.851755 6.944554 8.231058 8.307971 8.898570 2.877070 2.528701 2.781163 3.230200 0.000000 4.938269 2.105573 4.834481 2.640722 3.392499 2.556901 1.105814 4.591572 3.990201 2.149186 2.708384 3.493793 3.736728 6.224133 4.164253 4.362626 7.247422 6.888866 8.595886 8.297730 9.081891 3.736345 3.687584 2.929525 2.271467 1.797829 0.000000 9.650952 3.415621 2.118688 6.879104 2.142432 3.828023 4.612238 1.102300 3.410020 5.175486 5.782617 8.086518 7.455665 2.685914 9.206327 8.659304 2.577980 4.108896 3.929782 5.061169 5.013483 2.483665 2.416641 4.011390 4.885293 4.740609 5.472642 0.000000 8.363746 2.811937 2.143207 5.695999 2.174904 3.402670 4.138003 1.114178 2.882514 4.490548 4.638315 7.022075 6.021818 2.921072 8.122367 7.280972 3.208913 4.152827 4.526586 5.233980 5.411910 2.428142 3.093641 4.067700 4.233092 4.682046 4.854041 1.792704 0.000000 7.286843 2.804468 2.142736 5.225263 3.394991 2.174574 4.126110 2.879156 1.114131 5.033464 4.889885 6.672027 5.210743 2.922972 7.287466 5.989340 4.153854 3.213375 5.236124 4.531203 5.415554 4.226017 4.062757 3.090887 2.432977 4.834176 4.195736 3.891441 2.844131 0.000000 8.268953 3.414258 2.119417 6.310504 3.829186 2.142442 4.605085 3.410640 1.102184 5.873935 6.087135 7.643963 6.497247 2.685596 8.117402 7.054848 4.108809 2.576819 5.060738 3.928555 5.012652 4.886046 4.015745 2.413177 2.491678 4.969793 4.608971 4.197126 3.893594 1.793126 0.000000 5.256110 3.455376 6.301047 2.781806 4.079433 4.620284 2.168188 5.475559 5.900973 1.107850 2.196253 2.890143 4.231200 7.696430 4.171102 5.178427 8.385572 8.665039 9.792948 10.031763 10.561299 3.692043 4.412180 4.935020 4.667950 2.428404 2.530450 6.100697 5.559301 6.033011 6.740113 0.000000 6.297949 2.767560 5.231428 3.456293 2.891995 4.213380 2.196268 4.135137 5.175505 1.107962 2.168093 4.088689 4.618946 6.542550 5.493270 5.891579 7.024902 7.673179 8.421421 8.965935 9.319555 2.189244 3.458270 4.647746 4.604549 2.601502 3.081439 4.648609 4.106411 5.283974 6.165075 1.769858 0.000000 4.597753 4.041589 6.514895 2.161088 4.712952 5.294661 3.519795 5.600343 6.110106 2.192472 1.119471 2.681720 2.904517 7.752187 4.149503 4.294820 8.348760 8.693540 9.681633 9.978567 10.447442 4.192187 5.537639 6.056317 5.260994 4.364585 3.770354 6.333206 5.164873 5.784803 7.085731 2.587242 2.436676 0.000000 4.814278 2.679468 4.921078 2.103565 3.558454 3.776945 2.725307 4.218358 4.405608 2.151278 1.105840 3.399465 2.549166 6.129864 4.576913 3.990652 6.858541 6.973681 8.169656 8.265901 8.820624 3.383006 4.515059 4.697459 3.764881 3.789047 2.948932 5.118878 3.766264 3.999368 5.378822 3.083613 2.518443 1.796614 0.000000 3.429834 4.891581 7.781396 2.128177 5.902345 5.761679 3.638828 7.167023 7.044475 2.830256 2.704152 1.105742 3.394450 9.163906 2.167579 3.857015 10.019262 9.933903 11.399675 11.325168 12.018802 5.660933 6.326861 6.201837 5.387066 4.106996 3.292717 7.954315 7.107825 6.961085 7.768427 2.194429 3.719926 2.922738 3.750688 0.000000 2.773684 5.685627 8.404172 2.159432 6.697217 6.621457 4.749041 7.735311 7.663373 3.694048 2.797110 1.120253 2.734439 9.701427 2.179063 3.303638 10.502288 10.450770 11.838539 11.793105 12.454893 6.360467 7.352183 7.289210 6.206310 5.469850 4.450027 8.565033 7.416580 7.325623 8.455452 3.413520 4.402741 2.532663 3.699141 1.798393 0.000000 2.767257 5.298044 7.455615 2.165334 6.408190 6.014681 5.002123 6.992367 6.615527 4.293769 2.796606 2.738582 1.119702 8.556486 3.301264 2.175142 9.397283 9.125512 10.606129 10.367580 11.072318 6.264694 7.305022 6.960164 5.524737 6.037435 4.657709 7.946982 6.431328 5.952195 7.380343 4.666164 4.932753 2.789226 2.899696 3.756104 2.563272 0.000000 3.433321 4.081335 5.949640 2.119708 5.316000 4.507821 4.134870 5.740792 4.968691 3.962663 2.674325 3.388703 1.106362 7.008574 3.857492 2.173183 7.979167 7.452742 9.156354 8.704342 9.504725 5.450348 6.207462 5.520396 3.957696 5.234056 3.715453 6.783486 5.260446 4.260527 5.658596 4.617167 4.662054 3.261085 2.278582 4.226562 3.746607 1.801102 0.000000 2.122226 5.622628 8.248657 2.752039 6.965311 5.916224 4.594237 8.061926 7.139288 4.509595 4.109307 2.176657 3.283490 9.555978 1.111860 2.683523 10.662430 9.995389 11.961652 11.374882 12.309021 7.084694 7.354408 6.356150 5.129910 5.132683 3.689635 9.011559 8.049951 6.975612 7.583449 4.197637 5.590326 4.672862 4.790394 2.478182 3.098632 3.994080 4.080413 0.000000 2.061276 6.878386 9.622150 3.442003 8.106195 7.423884 5.770941 9.237346 8.620085 5.228437 4.661290 2.193074 3.847340 10.944977 1.102724 3.332906 11.949626 11.487725 13.274937 12.863347 13.718859 8.009188 8.565074 7.916828 6.734593 6.303426 5.069923 10.140223 9.102130 8.374633 9.176137 4.726774 6.179163 4.812147 5.507892 2.550461 2.485393 4.084459 4.888977 1.810971 0.000000 2.062271 6.347291 8.256761 3.441872 7.706640 6.526793 6.090515 8.216591 7.075879 5.906961 4.652398 3.849800 2.193604 9.270683 3.332879 1.102691 10.352494 9.488507 11.466028 10.697417 11.646458 7.872720 8.483795 7.409765 5.687496 7.071814 5.347512 9.281828 7.792971 6.378144 7.525691 6.201820 6.779959 5.029179 4.666892 4.890377 4.091538 2.483209 2.560116 3.669441 4.111980 0.000000 2.122576 5.226924 7.298034 2.745267 6.680415 5.235861 4.830543 7.360343 6.026223 4.982230 4.096200 3.276721 2.176084 8.417145 2.680561 1.111832 9.598515 8.636000 10.771120 9.928557 10.943276 6.985365 7.291769 5.972456 4.294981 5.698720 3.913422 8.429916 7.168560 5.555739 6.392158 5.221934 5.988379 4.801689 4.211058 4.073319 3.990855 3.095758 2.483584 2.476261 3.668699 1.811062 0.000000 11.102616 5.059946 2.748168 8.451538 3.984681 5.135309 6.395720 2.588820 4.191001 6.994495 7.409804 9.755295 8.805576 2.201909 10.816991 9.974297 1.092854 3.445414 2.150308 3.902930 3.430733 4.367528 4.206906 5.324820 6.128945 6.577852 7.149561 1.925027 2.846520 4.534617 4.697962 7.967971 6.485706 7.931264 6.595806 9.728828 10.205487 9.258469 7.985730 10.620228 11.800174 10.456217 9.729352 0.000000 9.871971 5.058199 2.748195 7.975721 5.135128 3.983484 6.389205 4.190626 2.589343 7.547222 7.660108 9.375821 7.975575 2.201758 9.865917 8.556411 3.445344 1.092812 3.902841 2.150261 3.430732 6.125886 5.329444 4.198596 4.375454 6.750147 6.482550 4.697629 4.534907 2.851847 1.923195 8.487303 7.691169 8.569791 6.808715 9.570408 10.110000 8.757017 7.014029 9.384567 10.946349 8.864506 7.948310 4.376110 0.000000 13.188364 7.338374 4.648122 10.679362 6.379353 7.148216 8.731803 4.942198 5.933070 9.400318 9.714506 12.043709 10.865561 3.458589 13.028504 11.955883 2.163008 3.907316 1.096602 3.424069 2.178642 6.816550 6.517556 7.279812 8.052392 8.912375 9.394517 4.362435 5.086109 6.184646 6.102356 10.391654 8.921996 10.234348 8.820793 12.086013 12.493835 11.305612 9.944020 12.801902 14.049097 12.312905 11.670374 2.449655 4.999350 0.000000 12.179145 7.337064 4.648049 10.309974 7.148445 6.377917 8.726923 5.932536 4.942629 9.815076 9.905155 11.740916 10.210119 3.458464 12.256846 10.811292 3.907352 2.162863 3.424139 1.096593 2.178860 8.047594 7.286490 6.508077 6.824269 9.039046 8.901461 6.102579 6.182992 5.091370 4.360720 10.791637 9.825982 10.732740 8.979809 11.959803 12.416563 10.902207 9.188496 11.805488 13.345878 11.004888 10.245502 4.999433 2.449455 4.340293 0.000000 13.712391 8.296881 5.397519 11.523004 7.685010 7.684095 9.742635 6.265009 6.265571 10.640682 10.824202 12.956614 11.519287 3.980398 13.708969 12.370290 3.453212 3.453167 2.187608 2.187603 1.094756 8.373566 7.804236 7.795474 8.380248 9.984616 10.170199 6.024169 6.444221 6.448078 6.023211 11.650963 10.388818 11.494848 9.870977 13.105702 13.514558 12.071127 10.504950 13.368400 14.782840 12.604525 11.944932 4.330579 4.330521 2.523318 2.523497 0.000000 0.7708782 0.1007565 0.0945251 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= 247 247 247 247 248 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 16290 NPrTT= 81525 LenC2= 13491 LenP2D= 41791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.51D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 248 248 249 249 249 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -901.882008096397 -901.984856171124 -0.102848074726 -902.182456873667 -0.197600702544 -902.185640111473 -0.003183237805 -902.204111412853 -0.018471301380 -902.204824116396 -0.000712703542 -902.204863765092 -0.000039648696 -902.204869012396 -0.000005247305 -902.204703568771 0.000165443626 -902.204707118581 -0.000003549810 -902.204706702396 0.000000416185 -902.204707340722 -0.000000638327 -902.204707345767 -0.000000005045 -902.204707345890 -0.000000000123 -902.204707345947 -0.000000000057 -902.204707345951 -0.000000000004 -902.204707346 16 8.978549750777e+02 -5.383804626224e+03 1.941200521039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230902 IEndB= 230902 NGot= 402653184 MDV= 402508883 LenX= 402508883 LenY= 402438746 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. 1.41551547e-01 3.95579947e-01 -2.62439720e-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 8 7 7 7 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 0.017378991 -0.008253397 -0.002387571 -0.001478256 0.012209982 0.012723384 0.008235968 -0.012642146 -0.009140050 0.001058673 -0.008474482 -0.015291984 0.004083100 -0.010274565 -0.007775668 0.002478506 -0.010202635 -0.007022069 0.001831336 -0.009152983 -0.001993933 -0.004012835 0.009886037 0.004541816 -0.003897107 0.008088602 0.008316809 0.000542744 0.002211376 -0.001618059 -0.004008277 0.000147408 0.009207538 -0.006060225 0.007854410 0.009993240 -0.006248925 0.003144362 0.010639835 0.012358296 0.008788705 0.004064181 0.006774830 0.004877780 -0.005851593 0.000049390 -0.010298288 -0.003059786 0.003603783 0.002027565 -0.002858888 0.004337660 -0.001236947 0.002330103 -0.006196825 0.002742616 -0.007637756 -0.004461330 -0.006414678 0.006539361 -0.010513715 -0.002124628 0.000048543 -0.002560487 -0.001486532 0.002674188 -0.000662672 0.000827238 0.004147921 -0.001758190 0.003472222 -0.000164651 -0.001471921 0.001712753 -0.002470390 -0.004402547 0.003619415 0.000867450 -0.002460088 0.001223973 -0.005353907 0.007522311 -0.002600566 0.005059427 0.000466990 -0.000753131 0.001221083 0.000136972 0.000885812 -0.001414857 0.006166300 0.004184166 -0.005779269 0.000323624 -0.000411824 -0.001149271 -0.000295830 0.001012013 0.000727483 0.005042196 -0.001028195 -0.002737999 0.003721000 0.004429014 0.001173143 0.001989839 -0.002821247 0.000714771 0.000041419 -0.004046730 -0.002796585 0.002626735 0.000600672 -0.003570956 0.002046339 0.001477092 -0.000378075 -0.003417603 0.005582848 0.001680134 -0.002579624 0.007070352 -0.000360388 -0.006939157 -0.002379332 0.001864840 -0.006162616 -0.000066205 0.002866010 -0.001713655 0.001212710 -0.002756953 -0.001073217 -0.002165918 0.002445920 -0.002301281 0.001667174 -0.003416702 -0.001454842 -0.002617464 0.003271771 -0.006685775 -0.001504404 -0.000131589 0.017378991 0.005334693 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -902.214761377011 -902.214805631576 -0.000044254565 -902.214707089997 0.000098541579 -902.214707425515 -0.000000335519 -902.214709574377 -0.000002148862 -902.214710611822 -0.000001037445 -902.214710711595 -0.000000099772 -902.214710715704 -0.000000004109 -902.214710715889 -0.000000000186 -902.214710715916 -0.000000000026 -902.214710715943 -0.000000000027 -902.214710716 11 8.975795107848e+02 -5.405879134858e+03 1.952324263838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230902 IEndB= 230902 NGot= 402653184 MDV= 402508883 LenX= 402508883 LenY= 402438746 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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 -18.756050 -14.012507 -13.992045 -13.991260 -9.937966 -9.937715 -9.936753 -9.928870 -9.928011 -9.923417 -9.922739 -9.920170 -9.919334 -9.915353 -9.914683 -9.896010 -9.894391 -9.894357 -9.890038 -9.889959 -9.885305 -0.929310 -0.870780 -0.838334 -0.832410 -0.755060 -0.707507 -0.701339 -0.696150 -0.672693 -0.662148 -0.639293 -0.612305 -0.591575 -0.583964 -0.574577 -0.537414 -0.528583 -0.521241 -0.499653 -0.492416 -0.477250 -0.447711 -0.432288 -0.428531 -0.422002 -0.418700 -0.417845 -0.416944 -0.408846 -0.406329 -0.401029 -0.382358 -0.377336 -0.374384 -0.371359 -0.364730 -0.359259 -0.350596 -0.346520 -0.334089 -0.322635 -0.321375 -0.315628 -0.313750 -0.312676 -0.308689 -0.303899 -0.299905 -0.293385 -0.284804 -0.278631 -0.253895 -0.243230 -0.213168 -0.200764 -0.171274 -0.167745 -0.158527 -0.025544 -0.011896 0.052722 0.072902 0.074308 0.084512 0.088097 0.092630 0.095943 0.099326 0.102978 0.105935 0.114806 0.117390 0.122408 0.124399 0.126207 0.130504 0.136570 0.137606 0.143872 0.144641 0.145941 0.148866 0.154529 0.156685 0.159836 0.166574 0.172472 0.178542 0.179774 0.186023 0.187152 0.190343 0.197957 0.198501 0.202697 0.204649 0.210870 0.211147 0.216282 0.222631 0.225569 0.229144 0.234960 0.239313 0.246378 0.250828 0.258366 0.263540 0.281626 0.289044 0.291632 0.300103 0.305394 0.309700 0.312977 0.319342 0.324167 0.332084 0.334854 0.342785 0.343719 0.349956 0.353585 0.357071 0.364631 0.369590 0.372028 0.374123 0.379798 0.384612 0.389025 0.392961 0.401439 0.410952 0.413862 0.420828 0.425876 0.427814 0.437480 0.442958 0.445634 0.449800 0.458208 0.468304 0.469186 0.487532 0.492123 0.498506 0.504000 0.511915 0.513497 0.520201 0.546817 0.580362 0.597834 0.600839 0.634044 0.637335 0.645684 0.661431 0.667450 0.687558 0.720486 0.728458 0.734351 0.757064 0.767323 0.813154 0.836597 0.841006 0.854411 0.870773 0.886799 0.899310 0.911616 0.915672 0.923071 0.930447 0.935321 0.947284 0.954356 0.970062 0.975498 0.983919 0.987659 0.994235 1.003892 1.022244 1.032825 1.042422 1.063711 1.071373 1.075807 1.080660 1.090218 1.097817 1.112017 1.121734 1.132862 1.142145 1.154846 1.163434 1.170625 1.172501 1.186710 1.197401 1.231053 1.242434 1.259002 1.274977 1.290159 1.314677 1.357802 1.366574 1.411673 1.488868 1.493165 1.533269 1.539435 1.558905 1.587450 1.710447 22.309730 22.461391 22.505034 22.551362 22.555490 22.566445 22.571065 22.576629 22.591182 22.615287 22.646112 22.650413 22.653011 22.675573 22.681262 22.697717 22.787071 31.535455 31.542159 31.569092 41.525838 29.118344 22.047450 22.049120 22.049549 15.957519 15.958553 15.958492 15.957508 15.957469 15.957084 15.957274 15.957396 15.957558 15.958279 15.958349 15.957091 15.955953 15.955950 15.954686 15.955183 15.956139 2.393173 1.703389 1.798137 1.831962 1.519786 1.454212 1.451393 1.500574 1.616362 1.590636 1.643076 1.632452 1.447462 1.541838 1.574906 1.516868 1.475022 1.422617 1.319540 1.301964 1.102678 1.126820 1.143793 1.263285 1.278983 1.222845 1.180747 1.100835 1.132130 1.280189 1.307610 1.248636 1.183375 1.399905 1.210801 1.297142 1.194342 1.411937 1.239100 1.341622 1.316135 1.297797 1.080183 1.146178 1.174039 1.350320 1.396580 1.415578 1.339777 1.398501 1.446910 2.015089 1.254433 1.126996 2.228812 1.661340 1.677322 1.526676 1.348025 1.506280 1.891376 1.385641 1.312505 1.125959 1.174731 1.339171 1.207758 1.231744 1.269095 1.347191 1.588290 1.391969 1.314620 1.274054 1.369183 1.249858 1.229998 1.284618 1.212828 1.368970 1.277544 1.223481 1.273014 1.288548 1.354699 1.534239 1.357176 1.465912 1.334138 1.396385 1.357306 1.444309 1.454864 1.506871 1.162008 1.408286 1.310498 1.319595 1.415532 1.545586 1.489514 1.410228 1.426556 1.336632 1.495465 1.413211 1.319018 1.314371 1.484047 1.512638 1.629103 1.575352 1.676039 1.635576 1.570557 1.649974 1.917296 2.191588 1.715120 1.754826 1.560410 1.966964 1.663745 1.465925 1.663629 1.596389 1.963994 2.045946 1.899420 1.797696 1.746477 1.778968 1.890739 2.173964 2.121412 1.743975 2.237975 2.700571 1.718061 1.708626 1.835597 2.369076 2.164786 2.026433 2.076955 2.270013 1.885280 2.045028 2.036497 1.982295 1.904692 2.073671 2.140525 1.773536 2.131800 2.021432 2.406819 3.204254 1.913057 1.891977 1.981319 2.194702 2.532206 2.306322 2.669663 2.441682 2.366565 2.518106 2.661686 2.754276 2.893390 2.465390 2.650573 2.810241 2.875874 2.903950 2.940780 2.892701 2.850242 2.847913 2.933083 2.780971 2.798436 2.797063 2.946659 2.863250 2.958444 2.996457 2.961880 2.850569 2.764376 2.774375 2.709566 2.673858 2.836028 2.685978 2.653268 2.648722 2.701013 2.743861 2.655345 2.707481 2.658160 2.748785 2.692204 2.780851 2.711904 2.711318 2.702831 2.912741 2.688817 2.819917 2.852009 2.727923 2.968679 2.886565 2.902176 3.902595 3.114826 4.019553 3.959141 5.178659 57.410167 57.402984 57.404355 57.412089 57.412814 57.407847 57.411371 57.407148 57.383864 57.380373 57.392479 57.390227 57.390476 57.386050 57.383944 57.396813 57.380876 80.072341 80.073760 80.070012 105.847402 8.975795107848D+02 PT4891.700S 2017-12-19T08:15:15.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O N N N 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 -0.236516 -0.092853 -0.172140 -0.109276 -0.355739 -0.369563 -0.341622 -0.389666 -0.385341 -0.428260 -0.343752 -0.331579 -0.348004 0.503848 -0.328029 -0.322803 -0.378086 -0.378202 -0.248567 -0.248580 -0.269910 0.199697 0.196684 0.195671 0.209594 0.189938 0.225926 0.197023 0.216787 0.215934 0.196461 0.199308 0.199040 0.190952 0.225561 0.201501 0.196293 0.197135 0.211099 0.193417 0.212493 0.211747 0.192618 0.212385 0.212614 0.222660 0.222810 0.229294 0.00000 -9.93772 -9.93675 -9.92887 -9.92801 -9.92342 -9.92274 -9.92017 -9.91933 -9.91535 -9.91468 -9.89601 -9.89439 -9.89436 -9.89004 -9.88996 -9.88530 -0.92931 -0.87078 -0.83833 -0.83241 -0.75506 -0.70751 -0.70134 -0.69615 -0.67269 -0.66215 -0.63929 -0.61230 -0.59157 -0.58396 -0.57458 -0.53741 -0.52858 -0.52124 -0.49965 -0.49242 -0.47725 -0.44771 -0.43229 -0.42853 -0.42200 -0.41870 -0.41784 -0.41694 -0.40885 -0.40633 -0.40103 -0.38236 -0.37734 -0.37438 -0.37136 -0.36473 -0.35926 -0.35060 -0.34652 -0.33409 -0.32264 -0.32137 -0.31563 -0.31375 -0.31268 -0.30869 -0.30390 -0.29991 -0.29338 -0.28480 -0.27863 -0.25389 -0.24323 -0.21317 -0.20076 -0.17127 -0.16775 -0.15853 -0.02554 -0.01190 0.05272 0.07290 0.07431 0.08451 0.08810 0.09263 0.09594 0.09933 0.10298 0.10594 0.11481 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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 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 N 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|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 1.13243 0.85935 0.95010 0.90129 1.05920 0.98518 1.35604 0.29998 0.20847 0.49480 1.15941 0.83086 0.83121 0.76211 0.91350 1.12700 0.96734 0.07856 0.30327 0.11792 1.15916 0.83109 0.81249 0.74024 0.93728 1.14329 0.99174 0.08690 0.33102 0.13707 1.15941 0.83090 0.83000 0.75736 0.95173 0.91873 1.13622 0.11457 0.07855 0.33057 1.17431 0.81414 0.72987 0.63677 0.85192 0.87954 0.90647 0.06541 0.15180 0.15309 1.17433 0.81414 0.73091 0.63262 0.89286 0.91402 0.82770 0.11518 0.15760 0.10898 1.17434 0.81419 0.73259 0.62226 0.81666 0.89751 0.91238 0.05902 0.15804 0.13546 1.17429 0.81419 0.73104 0.63697 0.90201 0.91293 0.82867 0.09736 0.16257 0.12532 1.17429 0.81419 0.73095 0.63714 0.85654 0.90075 0.88605 0.07174 0.17066 0.13954 1.17430 0.81414 0.72555 0.63360 0.89231 0.87727 0.88700 0.18607 0.12353 0.13458 1.17435 0.81419 0.73307 0.62070 0.89093 0.89343 0.84145 0.13925 0.09137 0.12678 1.17432 0.81420 0.73368 0.60746 0.81072 0.91988 0.90678 0.06692 0.16729 0.13258 1.17433 0.81420 0.73446 0.60403 0.93562 0.79147 0.90700 0.18515 0.06777 0.12827 1.17442 0.81411 0.76785 0.29955 0.83227 0.82103 0.90990 -0.06105 0.07413 -0.10725 1.17441 0.81415 0.74448 0.61305 0.95616 0.70987 0.91947 0.18942 0.05957 0.13967 1.17441 0.81414 0.74437 0.61273 0.74280 0.92302 0.91947 0.07245 0.17416 0.13980 1.17432 0.81414 0.74582 0.52901 0.90269 0.84142 0.89002 0.05433 0.25608 0.16078 1.17432 0.81414 0.74583 0.52917 0.91414 0.83585 0.88414 0.08360 0.21241 0.17552 1.17443 0.81411 0.75486 0.52995 0.90511 0.80299 0.89226 0.06618 0.17318 0.12677 1.17443 0.81411 0.75487 0.52998 0.90079 0.80983 0.88968 0.02062 0.21888 0.12656 1.17437 0.81421 0.75008 0.52492 0.91675 0.82505 0.87566 0.15757 0.19057 0.04240 0.51687 0.27793 0.50911 0.30568 0.50951 0.30711 0.51526 0.27022 0.51291 0.30518 0.51143 0.26171 0.51741 0.27874 0.51081 0.27505 0.51088 0.27521 0.51743 0.27916 0.51417 0.28254 0.51408 0.28315 0.51282 0.30240 0.51175 0.26280 0.51533 0.27964 0.50903 0.30042 0.50954 0.29962 0.51371 0.27193 0.51222 0.29939 0.51587 0.27057 0.51588 0.27083 0.51227 0.29943 0.51922 0.26718 0.51919 0.26686 0.51710 0.26603 0.51708 0.26591 0.51624 0.25903 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 O N N N 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 -0.246838 -0.091174 -0.170293 -0.108043 -0.363332 -0.368333 -0.322467 -0.385353 -0.381835 -0.448365 -0.325525 -0.333829 -0.342298 0.475032 -0.320262 -0.317349 -0.368590 -0.369116 -0.239851 -0.239741 -0.271584 0.205203 0.185210 0.183379 0.214512 0.181901 0.226854 0.203852 0.214144 0.213904 0.203417 0.203290 0.202771 0.184783 0.225448 0.205034 0.190546 0.190842 0.214361 0.188386 0.213558 0.213289 0.188299 0.213602 0.213951 0.216872 0.217009 0.224727 0.00000 3.05137196e-01 6.85944791e-01 -3.08855464e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7756 1.7435 -0.7850 2.0634 -151.1243 -126.7883 -122.6456 10.9221 -2.4640 -4.1904 -17.6049 6.7311 10.8738 10.9221 -2.4640 -4.1904 -126.1836 -9.7403 -0.3320 -2.4479 60.8204 -47.1486 -26.2778 -1.1996 0.9709 30.2581 -13789.4282 -1262.2193 -848.3296 718.1650 -217.9040 -80.4294 181.5688 -127.2563 175.4494 -2482.1343 -2275.2944 -352.5262 48.5993 -76.0560 2.4798 0 -902.2147107 2.664E-9 2.319E-5 -13.0888015,5.0044147,8.0843868,8.1203011,-1.8319421,-3.1154689 C01 [X(C17H27N3O1)] 0.3051372 0.6859448 -0.3088555 @ 0.000068403 -0.000058495 0.000009264 0.000029789 0.000025505 0.000028719 -0.000064070 -0.000031089 -0.000011188 -0.000053014 -0.000034935 -0.000016823 0.000010811 -0.000026800 -0.000019350 0.000023974 -0.000035524 -0.000034301 -0.000014260 -0.000002603 0.000037796 0.000044118 0.000019054 -0.000026650 0.000035018 -0.000012938 0.000042065 -0.000009119 0.000047519 -0.000018309 -0.000000275 -0.000055300 -0.000008587 -0.000012686 0.000005771 0.000035258 -0.000005153 0.000060350 0.000020485 -0.000038581 -0.000015329 -0.000001201 -0.000003115 0.000033331 -0.000042541 -0.000030386 -0.000001047 -0.000029553 0.000074256 0.000004124 0.000028567 0.000047801 0.000028823 -0.000049284 -0.000028836 -0.000015303 0.000010183 -0.000032028 -0.000000363 -0.000023738 0.000018983 0.000017057 -0.000007358 0.000010266 0.000005353 0.000005097 -0.000005060 0.000017616 0.000017099 -0.000022283 0.000005378 0.000022565 -0.000011780 -0.000001296 0.000000669 -0.000001120 -0.000003508 -0.000010690 0.000003646 -0.000010721 -0.000009627 -0.000014416 0.000032040 -0.000002692 -0.000013435 -0.000003353 0.000002090 -0.000004483 0.000002635 -0.000010759 -0.000022159 -0.000001643 0.000010493 -0.000005803 0.000000358 0.000019264 -0.000010404 0.000010187 0.000018855 0.000011526 0.000004104 0.000003519 0.000011868 0.000008364 0.000007316 0.000020986 -0.000009516 0.000015630 0.000012353 -0.000013167 -0.000016135 0.000011712 -0.000003632 -0.000018135 0.000014568 -0.000015203 0.000004327 -0.000006868 -0.000006760 0.000021742 -0.000014684 -0.000000843 0.000013959 -0.000018022 0.000002134 -0.000006589 -0.000003151 -0.000004515 0.000013517 -0.000024533 0.000008630 0.000002862 -0.000022098 0.000003067 0.000000082 0.000014825 0.000012849 0.000000214 0.000008815 0.000005089 -0.000015676 0.000018107 0.000004545 -0.000012451 262.20139999999986 AuxInfo=1/0/N:21,19,20,10,17,18,7,11,5,6,8,9,12,13,15,16,14,2,4,3,1/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,17.3/rA:48ONNNCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s3s6;s7;s4s10;s4;s4;s3;s1s12;s1s13;s14;s14;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000233684 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H27N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.20139999999986 0 1 AuxInfo=1/0/N:21,19,20,10,17,18,7,11,5,6,8,9,12,13,15,16,14,2,4,3,1/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,17.3/rA:48ONNNCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s3s6;s7;s4s10;s4;s4;s3;s1s12;s1s13;s14;s14;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2333.inp" -scrdir="/scratch/" chk=000233684-Freq.chk nprocshared=4 mem=3GB #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 000233684 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 16 14 14 14 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 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 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 2 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 (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| 0.000310 0.000083 0.090115 0.024946 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.383710e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1653.7606305764 264 612 264 79 79 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.20139999999986 AuxInfo=1/0/N:21,19,20,10,17,18,7,11,5,6,8,9,12,13,15,16,14,2,4,3,1/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,17.3/rA:48ONNNCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s3s6;s7;s4s10;s4;s4;s3;s1s12;s1s13;s14;s14;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.443557 0.000000 8.871388 2.913001 0.000000 2.910159 3.777241 6.411509 0.000000 7.790527 1.479742 2.503173 4.994193 0.000000 6.826512 1.479924 2.503079 4.549552 2.398839 0.000000 5.718730 1.486737 4.345198 3.073819 2.476637 2.469522 0.000000 8.645847 2.489937 1.479246 5.940059 1.537672 2.884772 3.832381 0.000000 7.752803 2.487435 1.479596 5.553943 2.883122 1.537588 3.825667 2.481560 0.000000 5.334101 2.522641 5.328182 2.522684 3.184216 3.816728 1.543333 4.481568 4.963597 0.000000 4.322061 3.092405 5.702108 1.485315 3.996414 4.251674 2.558448 4.947226 5.158414 1.543983 0.000000 2.485683 4.979644 7.758190 1.485132 6.112085 5.781209 3.955288 7.214889 6.923185 3.177187 2.482001 0.000000 2.484242 4.548625 6.769204 1.486056 5.802665 5.107733 4.234295 6.447419 5.802235 3.818453 2.472073 2.432119 0.000000 10.072082 4.320281 1.417964 7.702071 3.808276 3.807758 5.762406 2.500656 2.501106 6.704203 6.992785 9.089104 7.916581 0.000000 1.472218 5.916659 8.594940 2.477490 7.202314 6.413808 4.915374 8.266903 7.561669 4.488564 3.826409 1.537915 2.866331 9.897676 0.000000 1.473130 5.557871 7.719052 2.475678 6.940008 5.815160 5.135422 7.609397 6.557275 4.955138 3.817984 2.866016 1.537152 8.840483 2.405707 0.000000 11.131125 5.213384 2.487513 8.621301 4.364113 4.989228 6.627416 2.915433 3.815409 7.389689 7.726606 9.984342 8.870993 1.432018 10.926309 9.926223 0.000000 10.464881 5.212490 2.487580 8.364855 4.989491 4.363154 6.623949 3.815009 2.916061 7.686962 7.861607 9.779643 8.422084 1.431957 10.412461 9.158819 2.439690 0.000000 12.370523 6.589396 3.776568 9.941057 5.771487 6.254293 8.015354 4.321762 4.969757 8.790914 9.076222 11.329835 10.098473 2.476317 12.235558 11.113505 1.409505 2.810864 0.000000 11.778437 6.588674 3.776607 9.720870 6.254793 5.770425 8.012487 4.969278 4.322352 9.040641 9.190656 11.150973 9.708978 2.476290 11.781868 10.438185 2.810909 1.409473 2.424252 0.000000 12.690303 7.202685 4.302865 10.459824 6.606543 6.605713 8.647927 5.197570 5.198151 9.554209 9.758099 11.885105 10.500609 2.885644 12.649991 11.369234 2.459611 2.459618 1.413051 1.413139 0.000000 7.822647 2.123562 3.434532 4.927905 1.104585 3.367884 2.684607 2.155588 3.886830 2.832071 3.700874 5.923907 5.817691 4.631868 7.178493 7.088239 4.953810 5.901465 6.346415 7.106244 7.319352 0.000000 8.427014 2.150965 2.826202 5.691778 1.121320 2.667725 2.798553 2.179370 3.289116 3.721398 4.794727 6.685039 6.628454 4.043707 7.708518 7.655111 4.568344 5.180505 5.926300 6.407120 6.745205 1.797951 0.000000 7.532227 2.156999 2.821534 5.304704 2.672924 1.120906 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8.265901 8.820624 3.383006 4.515059 4.697458 3.764881 3.789047 2.948932 5.118879 3.766265 3.999368 5.378822 3.083613 2.518443 1.796614 0.000000 3.429833 4.891582 7.781397 2.128177 5.902346 5.761679 3.638829 7.167023 7.044475 2.830257 2.704153 1.105742 3.394451 9.163906 2.167579 3.857015 10.019263 9.933903 11.399676 11.325168 12.018802 5.660934 6.326861 6.201837 5.387066 4.106996 3.292717 7.954317 7.107825 6.961085 7.768427 2.194429 3.719927 2.922738 3.750688 0.000000 2.773685 5.685627 8.404172 2.159432 6.697217 6.621456 4.749041 7.735311 7.663373 3.694048 2.797110 1.120253 2.734439 9.701427 2.179063 3.303638 10.502287 10.450769 11.838539 11.793105 12.454893 6.360467 7.352182 7.289210 6.206310 5.469850 4.450027 8.565033 7.416580 7.325623 8.455452 3.413519 4.402740 2.532662 3.699140 1.798393 0.000000 2.767257 5.298045 7.455616 2.165335 6.408190 6.014681 5.002123 6.992368 6.615527 4.293769 2.796607 2.738582 1.119703 8.556486 3.301263 2.175142 9.397283 9.125512 10.606130 10.367580 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10.944977 1.102724 3.332906 11.949627 11.487725 13.274937 12.863347 13.718860 8.009188 8.565074 7.916827 6.734593 6.303426 5.069923 10.140224 9.102130 8.374633 9.176137 4.726774 6.179162 4.812147 5.507891 2.550461 2.485394 4.084459 4.888977 1.810970 0.000000 2.062271 6.347291 8.256761 3.441872 7.706641 6.526793 6.090516 8.216592 7.075879 5.906961 4.652398 3.849801 2.193604 9.270683 3.332879 1.102691 10.352494 9.488507 11.466029 10.697417 11.646458 7.872720 8.483795 7.409765 5.687497 7.071814 5.347512 9.281829 7.792972 6.378144 7.525691 6.201820 6.779959 5.029179 4.666892 4.890377 4.091538 2.483209 2.560117 3.669442 4.111980 0.000000 2.122576 5.226925 7.298034 2.745267 6.680415 5.235860 4.830544 7.360343 6.026223 4.982230 4.096200 3.276722 2.176084 8.417145 2.680561 1.111832 9.598516 8.636000 10.771121 9.928556 10.943277 6.985366 7.291770 5.972456 4.294981 5.698720 3.913422 8.429916 7.168561 5.555739 6.392158 5.221934 5.988379 4.801690 4.211058 4.073319 3.990856 3.095758 2.483585 2.476262 3.668699 1.811062 0.000000 11.102616 5.059946 2.748168 8.451538 3.984680 5.135309 6.395720 2.588820 4.191001 6.994495 7.409804 9.755295 8.805576 2.201910 10.816990 9.974297 1.092854 3.445415 2.150308 3.902931 3.430733 4.367527 4.206906 5.324820 6.128945 6.577852 7.149561 1.925025 2.846519 4.534617 4.697962 7.967971 6.485705 7.931264 6.595806 9.728828 10.205487 9.258469 7.985730 10.620228 11.800174 10.456218 9.729352 0.000000 9.871971 5.058198 2.748194 7.975721 5.135127 3.983484 6.389204 4.190626 2.589342 7.547221 7.660108 9.375821 7.975574 2.201757 9.865916 8.556410 3.445343 1.092811 3.902841 2.150260 3.430732 6.125886 5.329443 4.198596 4.375454 6.750146 6.482549 4.697628 4.534907 2.851846 1.923194 8.487302 7.691169 8.569791 6.808714 9.570408 10.109999 8.757017 7.014028 9.384568 10.946348 8.864506 7.948310 4.376110 0.000000 13.188364 7.338374 4.648122 10.679363 6.379353 7.148216 8.731803 4.942198 5.933070 9.400318 9.714506 12.043709 10.865561 3.458590 13.028503 11.955884 2.163008 3.907317 1.096602 3.424070 2.178642 6.816550 6.517557 7.279813 8.052392 8.912376 9.394518 4.362435 5.086109 6.184646 6.102356 10.391655 8.921996 10.234349 8.820794 12.086014 12.493834 11.305613 9.944020 12.801903 14.049097 12.312906 11.670374 2.449655 4.999350 0.000000 12.179145 7.337063 4.648048 10.309974 7.148444 6.377917 8.726923 5.932535 4.942629 9.815076 9.905155 11.740916 10.210119 3.458464 12.256846 10.811292 3.907352 2.162863 3.424139 1.096593 2.178861 8.047594 7.286490 6.508076 6.824269 9.039045 8.901461 6.102578 6.182993 5.091370 4.360720 10.791637 9.825982 10.732741 8.979809 11.959803 12.416563 10.902207 9.188496 11.805488 13.345878 11.004888 10.245502 4.999434 2.449456 4.340293 0.000000 13.712391 8.296880 5.397518 11.523003 7.685010 7.684095 9.742635 6.265009 6.265571 10.640682 10.824202 12.956614 11.519286 3.980398 13.708969 12.370290 3.453212 3.453167 2.187607 2.187603 1.094756 8.373566 7.804236 7.795474 8.380248 9.984615 10.170199 6.024168 6.444220 6.448078 6.023210 11.650963 10.388818 11.494848 9.870977 13.105702 13.514558 12.071127 10.504950 13.368400 14.782839 12.604525 11.944932 4.330579 4.330521 2.523318 2.523497 0.000000 C17H27N3O 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 0 262.20139999999986 AuxInfo=1/0/N:21,19,20,10,17,18,7,11,5,6,8,9,12,13,15,16,14,2,4,3,1/E:(2,3)(5,6)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,5.3,6.3,17.3/rA:48ONNNCCCCCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s2;s2;s3s5;s3s6;s7;s4s10;s4;s4;s3;s1s12;s1s13;s14;s14;s17;s18;s19s20;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s15;s15;s16;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7708782 0.1007565 0.0945251 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= 16290 NPrTT= 81525 LenC2= 13491 LenP2D= 41791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 8.51D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 248 248 248 249 249 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -901.897314342717 -901.994673085443 -0.097358742725 -902.189035571209 -0.194362485767 -902.194727182095 -0.005691610886 -902.213809398696 -0.019082216601 -902.214749185021 -0.000939786325 -902.214788856359 -0.000039671338 -902.214795931707 -0.000007075348 -902.214630590427 0.000165341280 -902.214633857201 -0.000003266774 -902.214633472488 0.000000384713 -902.214634126986 -0.000000654498 -902.214634138795 -0.000000011809 -902.214634139067 -0.000000000271 -902.214634139128 -0.000000000061 -902.214634139172 -0.000000000044 -902.214634139 16 8.975799216017e+02 -5.405879680809e+03 1.952324494492e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231346 IEndB= 231346 NGot= 402653184 MDV= 402508439 LenX= 402508439 LenY= 402438302 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652436 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= 710000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 3.70D+02 1.26D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 1.03D+02 2.24D+00. 144 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 3.65D-01 1.02D-01. 144 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 9.06D-05 8.18D-04. 68 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 2.25D-08 2.30D-05. 4 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 2.23D-12 1.49D-07. 1 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 8.99D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 649 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.352 19.193 193.152 -19.203 13.558 153.063 414.953 33.334 343.728 -38.469 38.403 269.609 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6144.400S 2017-12-19T08:41:03.000+01:00 -18.75604 -14.01251 -13.99202 -13.99125 -9.93797 -9.93771 -9.93675 -9.92887 -9.92801 -9.92341 -9.92273 -9.92017 -9.91933 -9.91535 -9.91468 -9.89600 -9.89439 -9.89436 -9.89004 -9.88996 -9.88530 -0.92930 -0.87078 -0.83833 -0.83240 -0.75507 -0.70750 -0.70134 -0.69615 -0.67269 -0.66215 -0.63929 -0.61230 -0.59157 -0.58396 -0.57458 -0.53741 -0.52859 -0.52124 -0.49965 -0.49241 -0.47725 -0.44770 -0.43229 -0.42852 -0.42200 -0.41870 -0.41785 -0.41694 -0.40884 -0.40633 -0.40102 -0.38236 -0.37734 -0.37438 -0.37136 -0.36473 -0.35926 -0.35059 -0.34652 -0.33408 -0.32263 -0.32137 -0.31562 -0.31375 -0.31268 -0.30869 -0.30390 -0.29990 -0.29338 -0.28480 -0.27863 -0.25389 -0.24323 -0.21317 -0.20076 -0.17126 -0.16774 -0.15853 -0.02554 -0.01190 0.05274 0.07292 0.07431 0.08452 0.08810 0.09264 0.09595 0.09933 0.10298 0.10594 0.11481 0.11739 0.12242 0.12440 0.12622 0.13051 0.13657 0.13761 0.14387 0.14464 0.14594 0.14886 0.15453 0.15669 0.15984 0.16657 0.17247 0.17855 0.17978 0.18603 0.18715 0.19035 0.19796 0.19850 0.20271 0.20465 0.21087 0.21115 0.21629 0.22263 0.22558 0.22915 0.23496 0.23932 0.24639 0.25083 0.25839 0.26355 0.28164 0.28906 0.29166 0.30011 0.30544 0.30970 0.31297 0.31936 0.32417 0.33210 0.33484 0.34277 0.34372 0.34996 0.35358 0.35706 0.36463 0.36958 0.37203 0.37413 0.37981 0.38461 0.38903 0.39294 0.40144 0.41095 0.41386 0.42086 0.42587 0.42781 0.43748 0.44296 0.44565 0.44979 0.45822 0.46830 0.46918 0.48753 0.49214 0.49852 0.50400 0.51192 0.51352 0.52020 0.54682 0.58037 0.59781 0.60083 0.63404 0.63733 0.64560 0.66139 0.66744 0.68758 0.72050 0.72848 0.73435 0.75707 0.76734 0.81320 0.83663 0.84102 0.85444 0.87078 0.88681 0.89933 0.91162 0.91569 0.92308 0.93045 0.93532 0.94731 0.95435 0.97006 0.97553 0.98393 0.98765 0.99423 1.00389 1.02223 1.03284 1.04243 1.06372 1.07140 1.07588 1.08068 1.09022 1.09781 1.11202 1.12174 1.13287 1.14215 1.15486 1.16345 1.17065 1.17249 1.18671 1.19740 1.23105 1.24244 1.25900 1.27497 1.29016 1.31468 1.35780 1.36657 1.41169 1.48887 1.49314 1.53329 1.53943 1.55891 1.58744 1.71044 22.30973 22.46139 22.50504 22.55136 22.55549 22.56644 22.57107 22.57663 22.59119 22.61529 22.64612 22.65041 22.65301 22.67558 22.68127 22.69772 22.78707 31.53546 31.54218 31.56908 41.52585 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 O N N N 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 -0.246810 -0.091194 -0.170408 -0.108005 -0.363257 -0.368022 -0.322329 -0.385255 -0.382063 -0.448347 -0.325452 -0.333940 -0.342198 0.475270 -0.320210 -0.317476 -0.368719 -0.369291 -0.239827 -0.239717 -0.271603 0.205174 0.185169 0.183321 0.214416 0.181882 0.226798 0.203863 0.214124 0.213931 0.203460 0.203255 0.202736 0.184781 0.225435 0.205036 0.190591 0.190804 0.214320 0.188363 0.213571 0.213301 0.188330 0.213633 0.213955 0.216880 0.216990 0.224736 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 O N N N C C C C C C C C C C C C C C C C C -0.246810 -0.091194 -0.170408 -0.108005 0.027085 0.029715 0.086351 0.032732 0.035328 -0.042356 0.084765 0.061687 0.062926 0.475270 0.081724 0.084155 -0.155086 -0.155336 -0.022947 -0.022726 -0.046868 0.00000 -2.97323069e-01 -7.50633408e-01 8.36116665e-02 2.78352200e+02 1.91932331e+01 1.93152139e+02 -1.92028420e+01 1.35584515e+01 1.53062968e+02 -34.6915 -12.3003 -3.2954 -1.3011 -0.0006 -0.0004 0.0005 12.4867 22.7836 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.1473 12.2265 21.3764 23.9647 39.6866 69.1392 88.9879 134.7652 158.2213 173.5071 209.6607 222.3572 241.2150 267.5084 279.6450 296.0379 315.7529 336.0045 380.5933 396.6774 406.0637 408.1279 426.2518 443.0253 467.8373 476.5816 489.7210 507.3512 539.5837 584.8025 614.9089 622.1074 684.6595 716.6958 718.1765 755.0855 757.1217 801.3584 803.1061 836.4421 840.2546 843.1657 864.1251 878.3232 896.2732 915.0779 946.7449 953.5565 972.0364 973.4531 975.2704 988.6059 1020.1283 1027.1848 1035.3079 1041.1958 1052.6581 1053.8840 1068.2753 1079.0236 1091.6752 1092.9513 1095.7965 1107.7345 1120.8418 1139.8831 1146.4427 1161.4706 1171.6434 1182.6375 1189.4291 1206.5855 1209.5298 1219.3007 1240.6400 1251.3369 1262.1194 1272.6752 1281.5195 1292.7380 1300.4000 1303.8716 1325.5387 1330.0802 1339.7993 1344.7166 1347.3937 1351.8037 1353.8318 1363.0764 1367.3278 1369.7718 1378.8121 1384.1163 1386.8472 1394.7317 1443.5786 1446.0523 1446.8336 1450.6944 1452.5644 1455.7379 1457.8762 1459.0141 1463.9979 1467.7464 1474.1382 1478.4834 1498.2817 1577.5635 1619.6035 2843.4841 2847.9570 2856.3691 2857.8874 2865.6668 2872.9516 2915.5885 2920.9100 2950.2419 2954.2521 2988.6640 3023.3477 3028.3413 3033.0747 3034.5063 3038.8533 3044.3178 3047.7853 3064.9779 3067.3764 3078.1202 3081.2548 3121.2335 3128.3936 3156.6823 3168.0075 3175.5585 3.0895 5.1935 3.7357 3.6932 3.1817 4.0515 4.3815 4.0912 3.1319 3.4528 2.2233 2.0659 1.9045 3.5942 2.8481 3.4278 2.2743 2.2507 2.7727 1.9945 2.8675 2.2882 3.2071 2.9394 2.7673 2.7740 3.1371 2.6887 3.0699 1.9808 6.2779 2.7627 1.7609 2.1320 3.8979 2.0153 2.9587 3.8234 1.2778 1.8652 1.5937 1.5755 1.5310 2.9092 2.3508 3.6520 2.0738 1.3696 2.0264 1.4190 4.3388 2.3552 2.1293 2.1609 2.1221 2.0074 1.9601 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