Gaussian 09 GINC-KIMIK2035 CBGUSER 000296759 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 318.2628999999998 0 1 AuxInfo=1/0/N:9,10,11,19,15,16,26,25,24,13,14,23,21,18,17,5,22,7,20,12,4,3,8,6,2,1/E:(1,2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.3,26.1/rA:51O1NCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2s4;s2;s3;s1s4;s6;s6;s6;s8;s7;s7;s13;s14;s12;s12;s15s16;s17;s18;s20s21;s20;s22;s23;s24s25;s3;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;s19;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3876.inp" -scrdir="/scratch/" chk=000296759.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 000296759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 8 3 5 6 4 7 27 5 8 28 29 30 9 10 11 13 14 12 31 32 33 34 35 36 37 38 39 17 18 15 40 16 41 19 42 19 43 20 44 21 45 46 22 23 22 47 24 25 48 26 49 26 50 51 1.2144 1.5166 1.5111 1.4996 1.5674 1.5051 1.1138 1.5506 1.5117 1.107 1.1008 1.1041 1.5428 1.5404 1.5411 1.4045 1.4019 1.4955 1.094 1.0943 1.0968 1.0978 1.0946 1.0934 1.0942 1.094 1.0972 1.3769 1.4312 1.397 1.0893 1.3977 1.0926 1.3988 1.0885 1.3982 1.0886 1.4289 1.0933 1.3705 1.0945 1.0879 1.4198 1.4323 1.431 1.0893 1.4319 1.3716 1.0901 1.372 1.0891 1.4269 1.0889 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 2 4 4 7 3 3 3 5 5 8 2 2 2 4 4 29 2 2 2 9 9 10 3 3 13 1 1 4 6 6 6 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 8 8 17 7 7 15 7 7 16 13 13 19 14 14 19 12 12 20 12 12 21 15 15 16 17 17 22 18 18 22 20 20 21 20 20 25 22 22 26 23 23 26 24 24 25 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 5 6 6 4 7 27 7 27 27 5 8 28 8 28 28 4 29 30 29 30 30 9 10 11 10 11 11 13 14 14 4 12 12 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 17 18 18 15 40 40 16 41 41 19 42 42 19 43 43 20 44 44 21 45 45 16 46 46 22 23 23 22 47 47 21 24 24 25 48 48 26 49 49 26 50 50 25 51 51 91.1429 117.7753 118.166 89.8431 113.5958 114.1222 114.9678 112.5544 110.4816 87.8017 114.7923 113.6776 115.3299 113.0964 110.5667 90.6865 110.571 116.6332 115.1716 113.9945 108.9884 113.5459 106.7967 106.828 109.8122 109.6594 110.1106 118.9617 121.4685 119.5668 121.2669 121.1692 117.5613 112.0821 111.1118 111.8966 107.0835 107.2257 107.1585 110.8399 112.1265 111.2193 106.7866 107.881 107.7716 112.0347 111.1017 110.9236 107.5777 107.3506 107.6462 123.0182 117.0618 119.918 120.1133 120.3114 119.575 120.1166 119.4575 120.4201 120.1701 119.8325 119.9965 120.2074 119.7983 119.9941 120.5243 121.3871 118.0885 120.6453 117.8931 121.4607 119.8242 120.0763 120.0989 119.3646 121.3608 119.2745 120.4386 120.8089 118.7522 119.1046 119.1211 121.7743 120.3664 118.6304 121.0031 120.349 118.657 120.994 120.3474 120.9614 118.6912 120.5414 120.8495 118.6091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D147 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 7 7 7 27 27 27 2 2 4 4 27 27 3 3 3 8 8 8 28 28 28 3 3 5 5 28 28 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 3 3 14 14 3 3 13 13 1 1 4 4 8 8 18 18 8 8 17 17 7 7 40 40 7 7 41 41 13 13 42 42 14 14 43 43 12 12 44 44 12 12 45 45 17 17 23 23 17 17 22 22 18 18 47 47 20 20 21 21 20 20 48 48 22 22 49 49 23 23 50 50 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 4 7 27 4 7 27 4 29 30 4 29 30 9 10 11 9 10 11 5 8 28 5 8 28 5 8 28 13 14 13 14 13 14 2 29 30 2 29 30 2 29 30 1 12 1 12 1 12 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 40 15 40 16 41 16 41 17 18 17 18 20 44 20 44 21 45 21 45 19 42 19 42 19 43 19 43 16 46 16 46 15 46 15 46 22 23 22 23 22 47 22 47 21 24 21 24 25 48 25 48 20 24 20 24 26 49 26 49 26 50 26 50 25 51 25 51 24 51 24 51 5.5343 122.8844 -109.2393 128.4982 -114.1517 13.7246 -5.5949 -122.9063 111.8542 -128.2368 114.4518 -10.7878 -52.4734 68.7072 -173.4841 55.4399 176.6205 -65.5708 -5.3956 -122.3885 108.9236 -121.517 121.4901 -7.1977 110.7973 -6.1957 -134.8835 156.3808 -24.2626 -102.077 77.2795 26.6472 -153.9963 5.4158 118.6128 -114.3231 121.9099 -124.8932 2.171 -109.4525 3.7445 130.8086 106.5304 -72.8865 6.6328 -172.7842 -123.245 57.338 66.3673 -173.8661 -54.1292 -53.1078 66.6588 -173.6043 -174.2252 -54.4585 65.2783 54.4828 -64.7506 174.4977 178.007 58.7736 -61.9781 -61.1475 179.6191 58.8674 68.7644 -170.8777 -51.1809 -54.6878 65.6701 -174.6331 -175.625 -55.2671 64.4297 178.9293 -1.2812 -0.4397 179.3498 -179.1073 1.7634 0.2455 -178.8838 168.3333 -11.1521 -12.2492 168.2655 179.7031 -0.1973 -0.8257 179.274 -179.8391 0.5032 0.6588 -178.999 0.2684 179.9177 -179.5227 0.1266 0.1208 -179.7407 179.2416 -0.6199 0.0992 179.8157 -179.5495 0.167 -0.2941 179.9895 179.5672 -0.1493 0.4851 -179.3968 -179.6113 0.5068 -0.1392 -179.9665 179.5062 -0.3211 0.0328 179.9839 179.9172 -0.1318 179.9941 0.0901 0.1121 -179.7919 -0.1988 179.8515 179.632 -0.3177 0.0512 -179.9034 -179.9991 0.0463 -0.0101 179.9538 179.8917 -0.1445 0.0515 -179.9431 -179.9949 0.0104 -0.0731 179.9217 179.9622 -0.043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 108501 LenC2= 18494 LenP2D= 57424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.13D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00218 0.00238 0.00245 0.00494 0.00628 0.00682 0.01283 0.01533 0.01632 0.01695 0.01719 0.01726 0.01816 0.01894 0.01928 0.01939 0.02001 0.02059 0.02069 0.02079 0.02094 0.02095 0.02105 0.02109 0.02111 0.02118 0.02119 0.02120 0.02151 0.02180 0.02190 0.02272 0.02667 0.03577 0.03699 0.03853 0.04456 0.04779 0.04966 0.05124 0.05304 0.05440 0.05464 0.05520 0.05528 0.05535 0.05793 0.06085 0.06391 0.06620 0.07274 0.07522 0.09055 0.10821 0.13495 0.14790 0.14968 0.15413 0.15817 0.15917 0.15992 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16011 0.16057 0.16083 0.16151 0.16235 0.19441 0.21997 0.22000 0.22041 0.22267 0.22425 0.23119 0.23669 0.24022 0.24422 0.24739 0.24817 0.25011 0.25115 0.25668 0.28062 0.28310 0.28599 0.28997 0.29354 0.29812 0.31449 0.32176 0.32256 0.32394 0.32987 0.33276 0.33586 0.33938 0.33980 0.34126 0.34253 0.34296 0.34313 0.34315 0.34339 0.34370 0.34384 0.34463 0.34546 0.34802 0.34852 0.34863 0.34896 0.34925 0.34943 0.34972 0.35008 0.35071 0.36847 0.37871 0.38729 0.39309 0.39614 0.40125 0.40947 0.41593 0.41822 0.42178 0.45244 0.45817 0.45848 0.46661 0.48035 0.48641 0.49928 0.50735 0.81674 RFO step: Lambda=-2.27849000D-08. 1 2 0.00069891 0.00000021 0.00000012 0.00000005 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 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 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0.00008 0.00012 0.00014 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 2.40206 2.84848 2.85418 2.83596 3.02849 2.86313 2.10493 2.93769 2.87551 2.08119 2.08490 2.09446 2.94716 2.92586 2.92591 2.67976 2.68005 2.83357 2.08920 2.08876 2.08840 2.08621 2.08876 2.08888 2.08966 2.08814 2.08712 2.65427 2.72123 2.67120 2.07428 2.66749 2.07143 2.67265 2.07098 2.67666 2.07152 2.70431 2.07008 2.62702 2.06829 2.07115 2.73914 2.71186 2.71615 2.07211 2.70656 2.63942 2.07246 2.64214 2.07213 2.70580 2.06981 2.07047 1.60517 2.11404 2.10411 1.52953 2.04841 1.98429 2.04967 1.90375 1.91928 1.51554 2.02184 1.92103 2.04306 1.96690 1.95480 1.55872 1.99371 2.00787 2.04014 1.92549 1.91746 1.97933 1.88186 1.85999 1.91163 1.91312 1.91673 2.10351 2.10268 2.07627 2.09883 2.10078 2.08326 1.94820 1.91908 1.95010 1.87521 1.88735 1.88103 1.92655 1.94464 1.92465 1.88297 1.89968 1.88397 1.94274 1.92688 1.92285 1.88184 1.89054 1.89773 2.14000 2.06059 2.08239 2.10590 2.08572 2.09156 2.10347 2.06158 2.11785 2.09488 2.09254 2.09575 2.09798 2.09312 2.09207 2.11392 2.10840 2.06074 2.10705 2.05195 2.12418 2.08784 2.09726 2.09805 2.08031 2.12358 2.07929 2.11063 2.09915 2.07340 2.07194 2.07639 2.13485 2.10540 2.07430 2.10347 2.10608 2.07655 2.10056 2.09795 2.09846 2.08677 2.10124 2.09626 2.08569 0.27280 2.36478 -1.64396 2.50599 -1.68521 0.58923 -0.28123 -2.36481 1.67689 -2.52196 1.67765 -0.56383 -0.95371 1.16603 -3.06018 1.03201 -3.13144 -1.07446 -0.26511 -2.33591 1.70761 -2.35596 1.85643 -0.38324 1.72950 -0.34130 -2.58096 2.64285 -0.54028 -1.85144 1.24862 0.33863 -2.84450 0.26436 2.30650 -1.76978 2.31537 -1.92567 0.28123 -1.66332 0.37882 2.58572 1.55800 -1.55694 -0.19225 2.97599 -2.50223 0.66601 1.12953 -3.07426 -0.98635 -0.97344 1.10596 -3.08932 -3.07746 -0.99807 1.08983 1.00207 -1.08968 3.10176 -3.11981 1.07163 -1.02012 -1.01797 -3.10973 1.08171 1.11655 -3.07732 -0.98102 -1.03186 1.05745 -3.12943 -3.13279 -1.04348 1.05283 3.09251 -0.04329 -0.00817 3.13921 -3.09544 0.07141 0.00526 -3.11108 -3.01983 0.10004 0.09508 -3.06824 3.11290 -0.01115 -0.00671 -3.13076 -3.12777 0.01295 -0.00716 3.13355 0.00458 3.14137 3.14036 -0.00603 0.00123 -3.13419 3.11675 -0.01868 0.00201 3.13491 -3.13478 -0.00188 -0.00490 -3.13779 3.13053 -0.00236 0.01555 -3.12453 3.14006 -0.00001 0.01185 -3.13320 -3.12883 0.00931 -0.01075 3.13493 3.12937 -0.00814 -3.13728 0.01021 0.00583 -3.12987 -0.00277 3.13459 -3.14096 -0.00360 0.00475 -3.13923 -3.13260 0.00660 0.00001 -3.14097 3.13561 -0.00538 0.00110 3.14079 -3.13807 0.00162 -0.00356 3.13992 3.13743 -0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000006 0.003095 0.000699 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.973951e-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 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 8 3 5 6 4 7 27 5 8 28 29 30 9 10 11 13 14 12 31 32 33 34 35 36 37 38 39 17 18 15 40 16 41 19 42 19 43 20 44 21 45 46 22 23 22 47 24 25 48 26 49 26 50 51 1.2711 1.5073 1.5103 1.5007 1.6027 1.5151 1.1139 1.5546 1.5216 1.1013 1.1033 1.1083 1.5596 1.5483 1.5483 1.418 1.4182 1.4995 1.1056 1.1053 1.1051 1.104 1.1053 1.1054 1.1058 1.105 1.1045 1.4045 1.44 1.4135 1.0977 1.4116 1.0962 1.4143 1.0959 1.4164 1.0962 1.4311 1.0954 1.3902 1.0945 1.096 1.4495 1.435 1.4373 1.0965 1.4322 1.3967 1.0967 1.3981 1.0965 1.4318 1.0953 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 2 2 2 4 4 7 3 3 3 5 5 8 2 2 2 4 4 29 2 2 2 9 9 10 3 3 13 1 1 4 6 6 6 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 8 8 17 7 7 15 7 7 16 13 13 19 14 14 19 12 12 20 12 12 21 15 15 16 17 17 22 18 18 22 20 20 21 20 20 25 22 22 26 23 23 26 24 24 25 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 5 6 6 4 7 27 7 27 27 5 8 28 8 28 28 4 29 30 29 30 30 9 10 11 10 11 11 13 14 14 4 12 12 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 17 18 18 15 40 40 16 41 41 19 42 42 19 43 43 20 44 44 21 45 45 16 46 46 22 23 23 22 47 47 21 24 24 25 48 48 26 49 49 26 50 50 25 51 51 91.977 121.1282 120.5563 87.6378 117.3664 113.695 117.4367 109.0717 109.966 86.8349 115.8437 110.0665 117.0591 112.701 111.9962 89.3142 114.2296 115.044 116.8865 110.3213 109.8625 113.4075 107.8243 106.57 109.5266 109.6144 109.8187 120.5218 120.4756 118.9607 120.2596 120.3665 119.3561 111.6212 109.9551 111.7319 107.443 108.1413 107.7738 110.3821 111.4173 110.2742 107.8878 108.8447 107.9443 111.3106 110.4014 110.1718 107.8209 108.3222 108.7302 122.6099 118.0623 119.3162 120.6596 119.5021 119.8374 120.5203 118.1226 121.3409 120.0281 119.8918 120.0796 120.2055 119.9272 119.8664 121.1153 120.8032 118.0742 120.7233 117.5692 121.7074 119.6241 120.1646 120.2094 119.194 121.6704 119.1355 120.9291 120.2741 118.7966 118.7146 118.9687 122.3162 120.629 118.8475 120.5226 120.6683 118.9762 120.3554 120.2045 120.2352 119.5602 120.3923 120.1092 119.4984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D146 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 7 7 7 27 27 27 2 2 4 4 27 27 3 3 3 8 8 8 28 28 28 3 3 5 5 28 28 2 2 2 10 10 10 11 11 11 2 2 2 9 9 9 11 11 11 2 2 2 9 9 9 10 10 10 3 3 14 14 3 3 13 13 1 1 4 4 8 8 18 18 8 8 17 17 7 7 40 40 7 7 41 41 13 13 42 42 14 14 43 43 12 12 44 44 12 12 45 45 17 17 23 23 17 17 22 22 18 18 47 47 20 20 21 21 20 20 48 48 22 22 49 49 23 23 50 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 4 7 27 4 7 27 4 29 30 4 29 30 9 10 11 9 10 11 5 8 28 5 8 28 5 8 28 13 14 13 14 13 14 2 29 30 2 29 30 2 29 30 1 12 1 12 1 12 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 40 15 40 16 41 16 41 17 18 17 18 20 44 20 44 21 45 21 45 19 42 19 42 19 43 19 43 16 46 16 46 15 46 15 46 22 23 22 23 22 47 22 47 21 24 21 24 25 48 25 48 20 24 20 24 26 49 26 49 26 50 26 50 25 51 25 51 24 51 24 15.5992 135.4618 -94.2187 143.5582 -96.5792 33.7403 -16.082 -135.4594 96.1128 -144.4754 96.1473 -32.2806 -54.648 66.8031 -175.3415 59.1385 -179.4104 -61.555 -15.1587 -133.8082 97.8762 -134.9577 106.3928 -21.9228 99.1282 -19.5212 -147.8369 151.4287 -30.9485 -106.0719 71.5508 19.4009 -162.9764 15.1161 132.1228 -101.4359 132.6322 -110.361 16.0802 -95.332 21.6748 148.116 89.2385 -89.2334 -11.0458 170.4822 -143.4012 38.1269 64.758 -176.1017 -56.4762 -55.7345 63.4059 -176.9687 -176.2836 -57.1433 62.4822 57.4249 -62.4237 177.7285 -178.7409 61.4106 -58.4373 -58.3161 -178.1647 61.9875 63.9932 -176.2991 -56.1917 -59.1031 60.6046 -179.288 -179.4746 -59.7669 60.3405 177.1893 -2.4795 -0.469 179.8622 -177.3577 4.0881 0.3017 -178.2524 -173.008 5.7471 5.4623 -175.7826 178.3518 -0.6493 -0.3883 -179.3894 -179.2089 0.7385 -0.4115 179.5359 0.2636 179.9856 179.9313 -0.3467 0.0704 -179.5796 178.5774 -1.0726 0.1141 179.6166 -179.6074 -0.1048 -0.2801 -179.7824 179.3701 -0.1322 0.8961 -179.0164 179.9237 0.0112 0.6839 -179.5106 -179.2613 0.5442 -0.6172 179.6176 179.2975 -0.4677 -179.7534 0.5849 0.334 -179.3277 -0.1626 179.5943 -179.9708 -0.2139 0.2736 -179.864 -179.4827 0.3797 0.0016 -179.9629 179.6576 -0.3069 0.0624 179.9532 -179.798 0.0928 -0.2049 179.9037 179.7599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.2628999999998 AuxInfo=1/0/N:9,10,11,19,15,16,26,25,24,13,14,23,21,18,17,5,22,7,20,12,4,3,8,6,2,1/E:(1,2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.3,26.1/rA:51O1NCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2s4;s2;s3;s1s4;s6;s6;s6;s8;s7;s7;s13;s14;s12;s12;s15s16;s17;s18;s20s21;s20;s22;s23;s24s25;s3;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;s19;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3174761 0.1432320 0.1088485 -9.92402 -9.92319 -9.91759 -9.91698 -9.91418 -9.91266 -9.91230 -9.91215 -9.91117 -9.91087 -9.91038 -9.90835 -9.90593 -9.90148 -9.90087 -9.90040 -9.89925 -9.89499 -9.87231 -9.87155 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0.23598 -0.43869 0.15911 -0.06317 0.01236 -0.01078 0.01397 -0.00553 0.01010 0.00170 0.00766 0.00000 -0.00801 0.00176 0.00784 -0.00017 -0.00185 0.00091 0.00139 -0.00003 -0.00079 0.00178 0.00010 0.00202 0.00230 -0.00017 0.00192 -0.01329 -0.00010 0.00350 -0.00002 -0.00053 -0.00006 0.00004 0.00027 -0.00001 0.00003 -0.00070 -0.00149 0.00040 0.00051 0.00207 0.00089 0.00195 -0.00145 0.00066 0.00018 0.00005 -0.00020 -0.00027 0.00001 0.00008 -0.00006 0.00019 -0.00006 0.00000 0.00004 -0.00001 0.00475 -0.00115 -0.00355 0.00017 0.00206 0.00136 -0.00442 0.00433 0.00028 0.00346 0.01474 0.00609 0.00040 0.00021 0.00023 0.00090 0.00601 -0.00924 0.00206 0.00153 0.00134 0.01318 -0.00190 -0.03647 -0.03583 -0.00810 0.00585 -0.01531 0.01925 0.02118 -0.00759 0.00482 -0.09394 0.04868 -0.02636 0.02780 0.04276 -0.01648 -0.00818 0.03295 -0.07673 0.03162 0.02308 0.00678 0.03154 0.02623 0.00594 0.00947 0.01314 -0.09426 0.09513 0.09284 0.01073 -0.00500 0.00962 -0.01495 -0.00035 -0.00117 0.00100 -0.00260 0.00146 0.00191 0.00166 -0.00010 -0.00357 0.00302 -0.00142 0.00053 0.00455 0.00800 -0.00884 -0.00614 0.00896 0.00892 0.02878 0.02379 0.32459 -0.48478 0.45037 0.30341 -0.31349 -0.49810 -0.02336 0.23183 -0.10288 -0.14255 -0.24436 -0.01630 -0.00980 -0.08786 0.04906 -0.10670 0.05344 -0.05198 -0.00099 0.07839 0.13534 -0.26467 -0.22547 0.10537 -0.01534 -0.02582 0.16565 0.19740 0.09767 0.17976 0.04284 0.40311 -0.61291 -0.11334 0.55795 0.01916 -0.30942 0.29925 0.41388 0.09792 -0.36669 -0.33208 0.04551 -0.14357 -0.23309 0.26310 -0.15706 0.09793 0.06891 0.06576 -0.19703 0.38272 0.10990 0.36822 -0.31986 -0.19639 0.73842 -0.21393 -0.04309 0.33758 1.62145 0.48979 -0.73204 0.40964 1.28354 -0.45946 -0.07774 -0.29159 -0.12774 -0.05401 0.70494 -0.31187 1.64261 -0.05571 -0.35842 0.53934 -0.00509 0.39056 0.30617 0.05849 -0.48442 -0.08125 0.00387 0.05880 0.56302 -0.62778 0.49087 0.93346 0.07234 -0.27837 0.29383 0.75962 -0.12121 0.02559 -0.23768 0.98551 0.06113 0.46357 -0.12069 0.53962 0.52242 0.27607 0.42652 0.52726 -1.00278 0.06439 0.34064 -0.24640 -0.02351 -0.49209 0.97635 -2.26805 -0.59425 -0.51347 -0.35235 -0.18081 -0.35358 0.09359 1.13678 0.74348 0.27573 0.30051 -0.20638 0.12036 -1.30457 0.55836 0.13963 0.00881 -0.14473 -0.25588 -0.07567 0.28609 0.52198 -0.12539 0.55648 -0.85710 0.44432 -0.27166 -0.12075 0.29602 0.00557 0.14009 0.01178 0.08014 -0.74127 0.77503 -0.40133 0.01622 0.03310 0.16736 -0.19926 0.02755 -0.48615 -0.74095 -0.07435 -0.89064 -0.95431 -2.41699 -0.45531 -0.11545 0.13191 0.05233 0.93442 -0.47407 0.01037 1.59724 -0.65173 0.57168 0.73720 1.64137 0.68393 -0.73647 0.50955 -0.41594 -0.17448 1.78340 -0.63543 1.47556 -0.37405 0.23811 -0.01980 -0.05061 -0.05123 0.02657 -0.07284 -0.01171 -0.05562 -0.00949 0.05017 -0.02489 -0.07457 -0.00141 0.00782 -0.00135 -0.00099 -0.00228 -0.00234 -0.00047 0.00974 -0.03722 -0.04568 0.01598 -0.08424 0.04509 0.02151 0.02577 -0.00287 -0.00210 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 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -1.8161 -1.9972 0.6337 2.7729 -139.1283 -155.6521 -151.7600 2.6638 -5.1651 7.0516 9.7185 -6.8053 -2.9132 2.6638 -5.1651 7.0516 -137.8501 -59.9513 -11.8040 -57.3163 5.8020 34.5626 -9.5694 4.1751 -1.4386 -3.5860 -8529.3661 -3643.3155 -938.0781 94.8254 -25.5465 -54.3919 -92.1805 125.2077 -219.9277 -2044.5026 -1657.1109 -760.2226 23.8296 -25.4395 -33.8371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.2628999999998 AuxInfo=1/0/N:9,10,11,19,15,16,26,25,24,13,14,23,21,18,17,5,22,7,20,12,4,3,8,6,2,1/E:(1,2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.3,26.1/rA:51O1NCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2s4;s2;s3;s1s4;s6;s6;s6;s8;s7;s7;s13;s14;s12;s12;s15s16;s17;s18;s20s21;s20;s22;s23;s24s25;s3;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;s19;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3396356 0.1305785 0.1014740 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= 301 301 301 301 301 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 108501 LenC2= 18250 LenP2D= 56395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.37D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 300 300 300 300 300 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1057.61821661852 -1057.78003706650 -0.161820447979 -1057.95741024480 -0.177373178299 -1055.10630097916 2.851109265645 -1057.70777508237 -2.601474103210 -1058.04601912155 -0.338244039186 -1058.06444718936 -0.018428067810 -1058.06657741960 -0.002130230239 -1058.06686843017 -0.000291010572 -1058.06687285657 -0.000004426396 -1058.06694854064 -0.000075684071 -1058.06696613663 -0.000017595995 -1058.06695951358 0.000006623056 -1058.06696753728 -0.000008023700 -1058.06696779119 -0.000000253914 -1058.06696779552 -0.000000004327 -1058.06696779563 -0.000000000109 -1058.06696779568 -0.000000000050 -1058.06696779573 -0.000000000056 -1058.06696780 19 1.053690679047e+03 -6.976581047832e+03 2.606182576095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 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. -7.14523092e-01 -7.85759687e-01 2.49327574e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023888300 0.073411240 0.009704626 -0.005045528 0.005918754 0.005273421 0.007550813 -0.008710586 0.001838027 0.004438948 0.004585043 -0.010947901 0.004990149 -0.000200855 -0.008720464 0.003443467 -0.005025622 -0.001850077 -0.000178748 0.007570943 0.009915892 -0.023175086 -0.062174830 -0.010447657 -0.001137731 0.004016787 -0.000248237 0.002089276 -0.002801249 -0.003060718 0.000682733 -0.003066968 -0.001581217 0.007850027 0.014319214 0.003585842 -0.002363580 0.000000306 0.003690908 0.007105817 0.003503862 -0.007336761 -0.008528005 -0.004816730 0.004842063 0.004930373 -0.003810325 -0.006771911 -0.007122213 -0.016065359 -0.004242357 0.010765187 0.009380243 -0.000873789 -0.003384791 -0.010438153 -0.001375412 0.008616935 -0.011259026 -0.008982780 -0.011626058 -0.002135733 0.003565389 -0.010938882 0.009299210 0.008619597 0.015713273 0.003545941 -0.005217945 0.008101522 0.015182559 0.003265339 -0.015581014 -0.006386840 0.003708371 -0.009962865 -0.014907754 -0.002438078 -0.000653723 -0.000033847 -0.003254846 0.000713633 -0.001005825 0.003734945 -0.000260062 0.002361787 -0.003335120 -0.002117492 0.000526593 0.001852529 -0.005673984 -0.002928482 0.004393522 0.005741661 0.000847249 0.004497459 -0.000885380 0.004388057 -0.003346845 0.001841050 -0.002153819 -0.004026989 -0.006796283 -0.000828986 0.003217396 0.004658819 0.002964051 0.006005516 -0.002191647 0.006746586 -0.003142551 0.004096581 0.001627969 0.006123162 0.000222825 -0.004837414 -0.002684600 -0.001467702 0.003373390 0.003715517 0.001487513 0.002171775 0.001174823 -0.003877398 -0.002395057 0.002894286 0.002500366 -0.002935067 -0.003346499 0.000058079 -0.000271922 -0.000486167 0.000760389 -0.000167185 -0.000248022 -0.001342800 -0.005417181 -0.000690343 -0.002461256 0.003166688 0.002517162 0.002265850 -0.003002411 -0.002199475 -0.002826939 0.003156047 0.002530300 -0.000992020 -0.004178414 -0.001380733 -0.003922397 -0.000108649 0.001571403 0.073411240 0.009975695 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1058.08183198996 -1058.08184106798 -0.000009078023 -1058.08184093037 0.000000137613 -1058.08184109757 -0.000000167195 -1058.08184111063 -0.000000013067 -1058.08184111201 -0.000000001374 -1058.08184111217 -0.000000000162 -1058.08184111227 -0.000000000098 -1058.08184111 8 1.052533373541e+03 -6.899968903448e+03 2.568615565599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 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 V V V -18.751667 -13.984510 -9.986428 -9.940114 -9.933418 -9.927494 -9.926421 -9.922598 -9.920298 -9.918153 -9.916195 -9.915707 -9.915536 -9.914796 -9.913934 -9.913837 -9.913151 -9.910578 -9.909312 -9.909009 -9.908452 -9.907334 -9.902160 -9.876876 -9.875957 -9.874048 -0.945292 -0.856655 -0.804525 -0.777544 -0.757444 -0.736572 -0.712642 -0.690006 -0.689036 -0.675264 -0.667245 -0.648057 -0.619355 -0.611086 -0.601199 -0.590228 -0.569365 -0.549195 -0.548185 -0.543114 -0.528185 -0.489563 -0.481265 -0.470255 -0.465286 -0.456813 -0.444312 -0.427765 -0.415379 -0.409302 -0.405501 -0.400936 -0.396762 -0.393061 -0.386426 -0.380897 -0.379298 -0.373675 -0.372098 -0.362354 -0.358785 -0.357837 -0.350933 -0.344122 -0.335708 -0.334828 -0.329970 -0.323316 -0.317861 -0.312538 -0.311220 -0.308273 -0.299449 -0.296992 -0.294776 -0.290155 -0.286347 -0.278975 -0.270562 -0.265845 -0.230670 -0.228462 -0.221763 -0.205996 -0.201835 -0.165776 -0.100979 -0.069796 -0.045508 -0.040524 -0.028236 -0.013502 0.050224 0.062164 0.078295 0.080487 0.090475 0.095977 0.099212 0.101332 0.108765 0.112812 0.115167 0.122327 0.123188 0.125067 0.127025 0.129438 0.129683 0.132961 0.138915 0.143104 0.147089 0.153783 0.157344 0.160578 0.163715 0.168976 0.169985 0.176587 0.183243 0.185548 0.191358 0.194872 0.200858 0.205591 0.210804 0.212709 0.217128 0.221681 0.227343 0.229113 0.238125 0.240533 0.243805 0.249893 0.253097 0.256240 0.259019 0.265836 0.275908 0.278070 0.280933 0.286353 0.289139 0.293211 0.297091 0.298901 0.306742 0.307588 0.320903 0.326634 0.333216 0.335288 0.338744 0.341062 0.344144 0.349126 0.350625 0.355144 0.357917 0.361293 0.366400 0.368400 0.371519 0.376784 0.380015 0.382095 0.385730 0.390754 0.395165 0.398105 0.400989 0.403018 0.409511 0.410568 0.413189 0.413924 0.422160 0.428039 0.433264 0.440175 0.444632 0.451094 0.461414 0.464716 0.470166 0.474267 0.479286 0.485688 0.494352 0.505560 0.515211 0.519977 0.526663 0.529264 0.541433 0.551560 0.562049 0.567382 0.588655 0.590696 0.598546 0.607205 0.611752 0.618626 0.632208 0.634582 0.650728 0.657258 0.662392 0.675833 0.684012 0.698248 0.705237 0.722010 0.733223 0.737563 0.754171 0.774694 0.786688 0.808889 0.816651 0.827707 0.837745 0.853599 0.889723 0.901144 0.909745 0.912188 0.922201 0.924751 0.951322 0.952671 0.962637 0.965850 0.977540 0.984422 0.995772 1.001523 1.014756 1.019202 1.030780 1.038917 1.045672 1.054074 1.077511 1.091053 1.102987 1.110552 1.123633 1.127497 1.140088 1.148742 1.160485 1.162095 1.175089 1.184979 1.206783 1.219912 1.227594 1.228989 1.244310 1.262157 1.278528 1.300246 1.311662 1.315248 1.329277 1.390392 1.413501 1.444523 1.451584 1.472908 1.495062 1.518306 1.673709 1.727388 22.280383 22.347493 22.461568 22.506971 22.522778 22.545352 22.556566 22.562491 22.573797 22.603795 22.627390 22.647150 22.648727 22.658412 22.660231 22.677246 22.686158 22.688852 22.707485 22.732677 22.760465 22.763718 22.782904 22.799116 31.587730 41.553787 29.117055 22.047785 15.955178 15.957204 15.961918 15.953678 15.952958 15.953020 15.952310 15.955767 15.954985 15.954803 15.954524 15.954613 15.953924 15.956999 15.954240 15.954085 15.955849 15.955978 15.955916 15.954527 15.954211 15.955983 15.956251 15.955917 2.600216 1.629426 1.488624 1.491899 1.538459 1.423667 1.591249 1.573410 1.669779 1.606732 1.615631 1.666114 1.390817 1.339299 1.471361 1.616230 1.525578 1.378124 1.415320 1.531257 1.498209 1.552380 1.231251 1.049886 1.067510 1.332133 1.414735 1.204001 1.396469 1.293766 1.292489 1.260926 1.436094 1.288943 1.091568 1.293597 1.199095 1.182954 1.162067 1.251795 1.169852 1.688234 1.190270 1.188481 1.314069 1.173765 1.187185 1.184190 1.299361 1.234071 1.248273 1.450117 1.361061 1.411270 1.237472 1.315843 1.418745 1.433253 1.495425 1.114274 1.297597 1.135550 1.311268 1.232815 2.266204 1.755301 1.717210 1.458425 1.444681 1.371004 1.578869 1.505363 1.639637 1.488154 1.314957 1.264696 1.235190 1.209203 1.289465 1.267502 1.413245 1.204219 1.214800 1.237860 1.376479 1.260992 1.162099 1.185498 1.171271 1.193297 1.222057 1.524994 1.311968 1.399030 1.259450 1.343362 1.103625 1.193122 1.203107 0.869774 1.244020 1.392752 1.157579 1.397857 1.339824 1.212742 1.328498 1.302186 1.291162 1.330487 1.312238 1.294734 1.483959 1.346638 1.484368 1.475314 1.515756 1.685819 1.304476 1.374362 1.404800 1.461018 1.439961 1.429980 1.523890 1.383360 1.461529 1.794380 1.415824 1.582772 1.317562 1.529453 1.905602 1.755046 1.632433 1.641210 1.655194 1.770861 1.892394 1.698457 1.803335 1.857294 1.673792 1.686292 1.907945 1.648640 1.691691 1.717049 1.446627 1.941590 1.889258 1.711649 2.134214 1.821449 2.018472 1.650395 2.608662 1.880025 2.304692 2.061289 1.888380 2.122785 2.211714 2.444045 1.957395 2.030063 2.370600 1.906329 1.638650 1.866562 2.102648 2.062289 2.142777 1.945708 2.037379 2.173840 2.016939 1.957329 2.135994 2.356432 2.229233 2.159333 2.274378 1.918494 2.214859 2.652410 2.532761 2.636469 2.205542 2.650476 2.021593 2.455560 2.222645 2.356177 2.256244 2.453396 2.407857 2.608179 2.379702 2.085788 2.148785 2.538028 2.388611 2.439291 2.509745 2.450108 2.639618 2.851421 2.909151 2.848743 2.919067 2.880386 2.844036 2.851441 2.950587 2.820631 2.960885 2.962898 2.972600 2.917385 2.903335 2.995065 2.945420 2.756325 2.946313 2.917327 2.913962 2.846554 2.841823 2.742919 2.693988 2.643190 2.657239 2.752803 2.753201 2.690391 2.759224 2.610034 2.822224 2.802032 2.820390 2.937814 2.838531 2.774963 2.840799 2.739459 2.660465 2.846095 2.918580 2.853267 2.904744 3.148624 3.149832 3.055912 2.970075 2.982006 4.428749 4.670991 57.411562 57.407295 57.409843 57.413744 57.414835 57.411714 57.404909 57.401842 57.405136 57.406721 57.401444 57.389123 57.389587 57.394300 57.396100 57.402288 57.401980 57.398122 57.382793 57.398770 57.387999 57.398075 57.382037 57.383203 80.070844 105.843450 1.052533373541D+03 PT10052.400S 2018-04-22T07:19:17.000+02:00 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13244 0.85921 0.97227 0.84550 1.28715 1.10699 1.01210 0.40023 0.20752 0.35264 1.15959 0.83052 0.84097 0.83355 0.92941 1.06040 0.96872 0.12240 0.25064 0.11615 1.17437 0.81378 0.73131 0.67312 0.78613 0.88893 0.91407 0.06017 0.09162 0.20304 1.17427 0.81387 0.72679 0.62959 0.88322 0.88291 0.88408 0.09077 0.07753 0.12413 1.17432 0.81410 0.73215 0.65827 0.83610 0.89761 0.89461 0.09815 0.19732 0.20980 1.17444 0.81401 0.74080 0.44070 0.83807 0.87357 0.82304 -0.01561 -0.00017 0.01249 1.17437 0.81382 0.75837 0.38019 0.86209 0.89856 0.84317 -0.05447 -0.14911 -0.02225 1.17454 0.81361 0.79033 0.34480 0.91141 0.87832 0.71336 0.07146 0.08049 0.16885 1.17421 0.81424 0.72476 0.69522 0.91939 0.90127 0.90807 0.18836 0.18870 0.20716 1.17423 0.81422 0.72654 0.69581 0.92315 0.88861 0.91092 0.22479 0.15959 0.20694 1.17423 0.81422 0.72651 0.69752 0.87989 0.92545 0.91744 0.16429 0.23157 0.20769 1.17432 0.81379 0.75263 0.44823 0.89524 0.91404 0.82032 -0.03642 -0.25284 0.11988 1.17435 0.81395 0.75236 0.53089 0.86256 0.91979 0.85243 0.17082 0.08736 0.24338 1.17435 0.81396 0.75205 0.55619 0.87443 0.91344 0.84141 0.22074 0.03866 0.20540 1.17438 0.81410 0.75392 0.52308 0.86694 0.91375 0.84481 0.19115 0.03309 0.14108 1.17438 0.81409 0.75487 0.51455 0.85787 0.91808 0.84621 0.11730 0.04889 0.19053 1.17433 0.81373 0.75206 0.59327 0.91038 0.92049 0.79942 0.13033 0.18968 0.24001 1.17435 0.81396 0.75100 0.56357 0.91310 0.92352 0.78958 0.09634 0.19260 0.18857 1.17438 0.81413 0.75477 0.52611 0.85522 0.92795 0.83898 0.09330 0.15637 0.11279 1.17431 0.81374 0.75338 0.43687 0.90787 0.90542 0.81427 -0.09833 -0.10725 0.06576 1.17434 0.81394 0.75114 0.55896 0.92182 0.90080 0.80924 0.15681 0.11098 0.23325 1.17434 0.81378 0.75754 0.43764 0.90779 0.90547 0.80515 -0.09768 -0.13417 0.06888 1.17435 0.81395 0.75484 0.53860 0.92035 0.90241 0.80587 0.11579 0.15151 0.23522 1.17435 0.81397 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0.14283 1.17437 0.81374 0.75116 0.62596 0.92620 0.91865 0.76624 0.11267 0.19238 0.24011 1.17438 0.81399 0.75170 0.57091 0.91865 0.92764 0.76350 0.06741 0.19670 0.21007 1.17442 0.81416 0.75483 0.53859 0.80979 0.91879 0.87224 0.17230 0.15263 0.04108 1.17434 0.81377 0.75283 0.45401 0.91521 0.90330 0.79212 -0.17958 -0.12362 0.14137 1.17437 0.81397 0.75026 0.57291 0.93522 0.89812 0.78206 0.16422 0.10175 0.23614 1.17437 0.81381 0.75719 0.45234 0.91720 0.90186 0.78128 -0.16782 -0.13664 0.13555 1.17439 0.81398 0.75405 0.55802 0.93318 0.90173 0.77465 0.12954 0.13925 0.23854 1.17438 0.81400 0.75267 0.55190 0.91395 0.91509 0.78391 0.10464 0.15602 0.24048 1.17441 0.81413 0.75407 0.53454 0.91319 0.91598 0.77659 -0.00560 0.15042 0.21970 1.17442 0.81413 0.75572 0.53887 0.93327 0.89829 0.76848 0.14143 0.00741 0.20491 0.51381 0.27423 0.51590 0.20791 0.51864 0.26001 0.50918 0.25642 0.51214 0.27953 0.50985 0.27403 0.51108 0.26485 0.51027 0.26438 0.51186 0.26427 0.51034 0.28733 0.51262 0.26272 0.51025 0.28096 0.50981 0.26645 0.51534 0.24536 0.51101 0.21882 0.51595 0.25653 0.51608 0.25889 0.51467 0.22271 0.50996 0.21016 0.51587 0.25556 0.51516 0.24500 0.51463 0.23547 0.51532 0.24325 0.51572 0.25275 0.51571 0.25378 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.217307 -0.141365 -0.309468 -0.308112 -0.461726 0.279531 0.515742 0.061693 -0.706052 -0.698015 -0.720751 0.341058 -0.415371 -0.399306 -0.236178 -0.235968 -0.521472 -0.394956 -0.248837 0.356260 -0.429030 0.370864 -0.417327 -0.407051 -0.247416 -0.236918 0.211967 0.276192 0.221357 0.234404 0.208333 0.216117 0.224073 0.225345 0.223869 0.202324 0.224665 0.208791 0.223740 0.239296 0.270161 0.227521 0.225030 0.262625 0.279874 0.228570 0.239846 0.249896 0.241432 0.231537 0.230513 0.00000 -6.38742842e-01 -1.01793437e+00 -1.01937896e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6235 -2.5873 -0.2591 3.0655 -136.2248 -154.9945 -153.2289 2.1482 -3.2170 2.2872 11.9246 -6.8451 -5.0795 2.1482 -3.2170 2.2872 -131.2562 -70.7903 -28.7446 -56.1440 14.5811 13.8193 2.5068 -8.5966 -24.2906 -9.8889 -9309.7923 -3545.9957 -752.4648 33.4906 -157.2262 -55.4278 -69.5878 -144.2107 -123.5962 -2212.7392 -1897.4858 -710.7290 63.5625 -106.8264 -25.0249 0 -1058.0818411 8.637E-9 1.237E-5 8.8656498,-5.0891494,-3.7765005,1.5971176,-2.3917959,1.7004739 C01 [X(C24H25N1O1)] -0.6387428 -1.0179344 -0.1019379 @ 0.000026586 0.000062355 0.000020663 0.000017795 -0.000023897 0.000003936 -0.000029064 0.000043092 0.000006764 0.000012381 -0.000021073 -0.000005711 -0.000018925 0.000019453 -0.000015823 0.000015866 -0.000002052 0.000006423 0.000002587 -0.000011897 -0.000000815 -0.000044738 -0.000068675 -0.000009572 0.000009524 -0.000010103 -0.000012885 -0.000006654 0.000011266 -0.000005178 -0.000004088 -0.000002592 0.000011652 0.000045712 0.000007544 -0.000003393 -0.000003194 0.000019619 0.000008913 0.000000229 0.000007206 -0.000006187 -0.000000913 -0.000007598 0.000006053 -0.000002503 -0.000005782 -0.000004337 -0.000013377 0.000001719 -0.000000567 -0.000018711 -0.000001287 0.000008791 -0.000002934 -0.000003520 0.000000859 0.000009752 -0.000011532 -0.000006606 0.000006829 0.000004900 -0.000005752 -0.000008188 0.000006286 0.000002513 0.000003414 0.000005901 -0.000001635 0.000001524 0.000005171 -0.000000873 -0.000008555 -0.000008902 -0.000002238 -0.000005222 -0.000006703 -0.000003779 0.000006238 -0.000003769 -0.000000338 0.000014085 -0.000001307 -0.000006461 0.000003003 0.000004671 0.000005496 0.000002635 0.000001570 0.000002244 -0.000004698 0.000006065 0.000000589 -0.000005101 -0.000001740 0.000002876 -0.000002963 0.000000265 0.000003947 0.000000042 -0.000002752 0.000003164 0.000000410 -0.000004805 0.000000741 0.000000363 -0.000001508 0.000001218 -0.000000441 0.000000128 -0.000003226 -0.000001365 0.000001490 0.000001382 -0.000001816 0.000003069 0.000003925 -0.000000788 -0.000002970 -0.000003569 0.000002430 0.000003496 0.000002675 -0.000001838 -0.000003744 -0.000002809 0.000002547 -0.000000966 0.000001214 0.000001507 -0.000004681 0.000004198 -0.000000470 0.000002075 -0.000004729 -0.000000343 -0.000000838 -0.000000459 0.000001488 -0.000000179 0.000003838 -0.000000572 -0.000003206 -0.000001446 -0.000002216 -0.000001844 -0.000001771 0.000004368 -0.000000782 -0.000003435 -0.000001638 0.000003361 -0.000000480 318.2628999999998 AuxInfo=1/0/N:9,10,11,19,15,16,26,25,24,13,14,23,21,18,17,5,22,7,20,12,4,3,8,6,2,1/E:(1,2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.3,26.1/rA:51O1NCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2s4;s2;s3;s1s4;s6;s6;s6;s8;s7;s7;s13;s14;s12;s12;s15s16;s17;s18;s20s21;s20;s22;s23;s24s25;s3;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;s19;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000296759 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C24H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.2628999999998 0 1 AuxInfo=1/0/N:9,10,11,19,15,16,26,25,24,13,14,23,21,18,17,5,22,7,20,12,4,3,8,6,2,1/E:(1,2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.3,26.1/rA:51O1NCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2s4;s2;s3;s1s4;s6;s6;s6;s8;s7;s7;s13;s14;s12;s12;s15s16;s17;s18;s20s21;s20;s22;s23;s24s25;s3;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;s19;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4715.inp" -scrdir="/scratch/" chk=000296759-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 000296759 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000398 0.000068 0.083730 0.024203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.131737e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2220.7380353527 310 724 310 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C24H25NO 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 0 318.2628999999998 AuxInfo=1/0/N:9,10,11,19,15,16,26,25,24,13,14,23,21,18,17,5,22,7,20,12,4,3,8,6,2,1/E:(1,2,3)(5,6)(10,11)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,23.3,26.1/rA:51O1NCCCCC3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2s4;s2;s3;s1s4;s6;s6;s6;s8;s7;s7;s13;s14;s12;s12;s15s16;s17;s18;s20s21;s20;s22;s23;s24s25;s3;s4;s5;s5;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;s19;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3396355 0.1305785 0.1014740 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= 108501 LenC2= 18250 LenP2D= 56395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.37D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 300 300 300 300 300 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1057.65473989488 -1057.80474521388 -0.150005319001 -1057.92365621734 -0.118911003463 -1055.06599508971 2.857661127629 -1057.71360702474 -2.647611935031 -1058.05095486086 -0.337347836117 -1058.07522750888 -0.024272648021 -1058.08117336374 -0.005945854854 -1058.08179774913 -0.000624385399 -1058.08181064687 -0.000012897733 -1058.08181397557 -0.000003328702 -1058.08180882537 0.000005150199 -1058.08182708885 -0.000018263475 -1058.08182659920 0.000000489649 -1058.08182715741 -0.000000558209 -1058.08182717206 -0.000000014651 -1058.08182717289 -0.000000000838 -1058.08182717304 -0.000000000143 -1058.08182717306 -0.000000000027 -1058.08182717 19 1.052533364175e+03 -6.899968674266e+03 2.568615447566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 939524096 MDV= 939325959 LenX= 939325959 LenY= 939229418 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523272 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= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 7.42D+02 1.58D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 1.92D+02 2.82D+00. 153 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 7.95D-01 7.44D-02. 153 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 2.56D-04 1.43D-03. 98 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 5.39D-08 1.95D-05. 8 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 6.95D-12 2.02D-07. 2 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 3.11D-15 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 720 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.641 42.174 295.961 23.341 -17.906 172.751 606.870 131.965 638.396 67.704 -68.016 334.210 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10441.200S 2018-04-22T08:03:08.000+02:00 -18.75166 -13.98449 -9.98643 -9.94011 -9.93341 -9.92750 -9.92642 -9.92260 -9.92030 -9.91816 -9.91620 -9.91571 -9.91554 -9.91481 -9.91394 -9.91384 -9.91315 -9.91058 -9.90931 -9.90901 -9.90845 -9.90733 -9.90216 -9.87688 -9.87595 -9.87404 -0.94529 -0.85665 -0.80453 -0.77754 -0.75745 -0.73657 -0.71264 -0.69001 -0.68904 -0.67527 -0.66725 -0.64806 -0.61936 -0.61108 -0.60120 -0.59023 -0.56937 -0.54920 -0.54819 -0.54312 -0.52818 -0.48956 -0.48126 -0.47025 -0.46528 -0.45681 -0.44431 -0.42776 -0.41538 -0.40930 -0.40550 -0.40094 -0.39676 -0.39306 -0.38642 -0.38090 -0.37930 -0.37368 -0.37210 -0.36236 -0.35878 -0.35784 -0.35094 -0.34412 -0.33571 -0.33483 -0.32997 -0.32332 -0.31786 -0.31254 -0.31122 -0.30827 -0.29945 -0.29699 -0.29478 -0.29015 -0.28635 -0.27897 -0.27056 -0.26585 -0.23067 -0.22846 -0.22177 -0.20599 -0.20183 -0.16576 -0.10098 -0.06979 -0.04551 -0.04053 -0.02824 -0.01350 0.05023 0.06217 0.07830 0.08049 0.09047 0.09597 0.09922 0.10133 0.10877 0.11281 0.11517 0.12232 0.12319 0.12506 0.12702 0.12944 0.12968 0.13296 0.13892 0.14310 0.14709 0.15378 0.15735 0.16058 0.16371 0.16898 0.16999 0.17660 0.18325 0.18555 0.19134 0.19487 0.20085 0.20559 0.21080 0.21270 0.21714 0.22167 0.22734 0.22911 0.23812 0.24054 0.24380 0.24988 0.25309 0.25622 0.25902 0.26584 0.27590 0.27808 0.28092 0.28634 0.28913 0.29321 0.29709 0.29889 0.30674 0.30758 0.32092 0.32664 0.33321 0.33529 0.33875 0.34105 0.34415 0.34911 0.35062 0.35512 0.35790 0.36129 0.36638 0.36840 0.37151 0.37678 0.38000 0.38207 0.38573 0.39076 0.39516 0.39810 0.40099 0.40302 0.40953 0.41057 0.41319 0.41392 0.42216 0.42805 0.43327 0.44018 0.44463 0.45110 0.46141 0.46472 0.47017 0.47428 0.47929 0.48570 0.49436 0.50557 0.51522 0.51998 0.52668 0.52928 0.54142 0.55154 0.56204 0.56738 0.58863 0.59069 0.59854 0.60719 0.61173 0.61863 0.63220 0.63458 0.65073 0.65726 0.66238 0.67583 0.68404 0.69827 0.70524 0.72199 0.73322 0.73756 0.75417 0.77472 0.78671 0.80889 0.81665 0.82769 0.83776 0.85361 0.88973 0.90115 0.90974 0.91219 0.92220 0.92474 0.95132 0.95266 0.96263 0.96588 0.97754 0.98443 0.99577 1.00152 1.01476 1.01920 1.03079 1.03892 1.04567 1.05409 1.07751 1.09105 1.10300 1.11056 1.12363 1.12748 1.14010 1.14874 1.16049 1.16210 1.17509 1.18497 1.20679 1.21991 1.22760 1.22899 1.24431 1.26218 1.27852 1.30025 1.31167 1.31524 1.32929 1.39041 1.41351 1.44452 1.45158 1.47291 1.49506 1.51832 1.67372 1.72739 22.28038 22.34749 22.46157 22.50697 22.52278 22.54535 22.55657 22.56249 22.57380 22.60379 22.62739 22.64715 22.64873 22.65841 22.66023 22.67724 22.68615 22.68885 22.70748 22.73268 22.76046 22.76372 22.78290 22.79911 31.58775 41.55379 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.217341 -0.141461 -0.309477 -0.308243 -0.461625 0.279765 0.515650 0.061841 -0.706139 -0.697974 -0.720856 0.340952 -0.415407 -0.399194 -0.236172 -0.235976 -0.521433 -0.395003 -0.248815 0.356142 -0.428913 0.370752 -0.417179 -0.406993 -0.247428 -0.236933 0.212017 0.276195 0.221300 0.234464 0.208345 0.216108 0.224080 0.225319 0.223864 0.202304 0.224679 0.208818 0.223758 0.239299 0.270125 0.227515 0.225029 0.262607 0.279899 0.228558 0.239826 0.249863 0.241416 0.231543 0.230530 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O N C C C C C C C C C C C C C C C C C C C C C C C C -0.217341 -0.141461 -0.097460 -0.032048 -0.005861 0.279765 0.515650 0.061841 -0.057605 -0.046487 -0.063602 0.340952 -0.176108 -0.129068 -0.008657 -0.010947 -0.258826 -0.115104 -0.020258 0.356142 -0.189087 0.370752 -0.167316 -0.165577 -0.015886 -0.006403 0.00000 6.63312232e-01 1.00711272e+00 -4.08400711e-03 3.54640975e+02 4.21741880e+01 2.95961212e+02 2.33413771e+01 -1.79057705e+01 1.72750994e+02 -9.7144 -4.8678 -0.0005 -0.0004 0.0002 5.5797 16.0330 19.5696 31.9191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2929 19.0772 31.8137 38.6155 44.7170 56.8791 83.6393 86.7866 114.3850 158.1790 176.8354 185.1320 191.9418 220.0223 228.4486 231.6942 243.7286 259.3510 268.5544 307.0522 321.5537 334.5723 349.3915 366.5446 380.1895 393.7229 405.1287 446.9337 466.1893 478.8371 486.5589 493.5994 511.5046 527.9054 562.8392 595.7543 614.6698 616.7437 629.5427 640.4646 698.9619 709.1663 717.0946 760.5405 762.5021 773.7296 785.3455 790.8519 815.0527 837.7471 847.2619 862.0795 883.0854 886.2516 899.4940 917.0638 920.1490 929.2657 932.2806 937.8096 948.5882 960.2427 970.1936 985.0702 990.1795 994.2423 1000.4323 1002.7036 1003.7842 1011.0237 1020.2898 1023.8920 1025.6921 1065.6175 1068.9961 1087.7144 1088.7351 1123.8430 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