Gaussian 09 GINC-KIMIK2032 CBGUSER 000216634 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.25889999999976 0 1 AuxInfo=1/0/N:26,22,23,17,15,16,24,25,18,20,19,21,11,13,12,14,7,9,10,5,6,8,4,2,3,1/E:(2,3)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(20,21)/CRV:1.2,4.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,26.1/rA:54O1NNCC3C3CC3CCC3C3C3C3CCC2C3C3C3C3CCC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s4;s2;s3s9;s5;s6;s5;s6;s3;s3;s7;s11;s12;s13;s14;s15;s16;s18s20;s19s21;s17;s7;s7;s9;s9;s10;s10;s2;s11;s12;s13;s14;s15;s15;s16;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10301.inp" -scrdir="/scratch/" chk=000216634.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 000216634 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 25 26 8 8 9 33 10 15 16 5 6 7 8 11 13 12 14 17 27 28 10 29 30 31 32 18 34 19 35 20 36 21 37 22 38 39 23 40 41 26 24 42 25 43 24 44 25 45 46 47 48 49 50 51 52 53 54 1.2217 1.3894 1.4813 1.0159 1.4967 1.5008 1.4916 1.5258 1.532 1.5569 1.5603 1.3991 1.409 1.4017 1.4062 1.4397 1.1205 1.1173 1.546 1.1172 1.112 1.1109 1.1104 1.4005 1.0895 1.3983 1.0969 1.394 1.0914 1.3964 1.0904 1.5292 1.1145 1.1116 1.5314 1.113 1.1137 1.2053 1.3955 1.0892 1.3967 1.089 1.4004 1.0891 1.3984 1.0885 1.0984 1.0952 1.0949 1.0948 1.0953 1.0963 1.0882 1.0878 1.0324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 10 15 5 5 5 6 6 7 4 4 11 4 4 12 4 4 4 17 17 27 1 1 2 2 2 2 10 10 29 3 3 3 9 9 31 5 5 18 6 6 19 5 5 20 6 6 21 3 3 3 22 22 38 3 3 3 23 23 40 11 11 24 12 12 25 13 13 24 14 14 25 15 15 15 46 46 47 16 16 16 49 49 50 18 18 20 19 19 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 9 33 33 15 16 16 6 7 8 7 8 8 11 13 13 12 14 14 17 27 28 27 28 28 2 4 4 10 29 30 29 30 30 9 31 32 31 32 32 18 34 34 19 35 35 20 36 36 21 37 37 22 38 39 38 39 39 23 40 41 40 41 41 24 42 42 25 43 43 24 44 44 25 45 45 46 47 48 47 48 48 49 50 51 50 51 51 20 52 52 21 53 53 120.9392 121.9822 117.0305 111.2855 112.1071 112.9849 108.9412 115.0975 107.9181 105.209 113.0478 106.7467 123.1157 117.7954 119.083 121.7851 119.3307 118.7732 115.4035 108.1393 108.8092 109.1964 109.9156 104.8383 120.1955 124.1982 115.5733 110.3518 109.562 109.3189 110.1903 110.4632 106.8856 107.2757 113.5768 109.8768 110.0618 109.7273 106.31 120.2619 120.9785 118.7595 120.5245 120.4307 119.033 120.4967 119.6777 119.8228 120.5908 120.5285 118.8803 110.0465 108.2424 112.7108 109.148 110.1417 106.4187 116.3388 107.247 107.1903 109.8697 109.6709 105.9992 120.4055 119.5499 120.0445 120.3813 119.5176 120.1011 120.1257 119.9192 119.9546 120.2532 119.7559 119.9908 110.9413 112.0299 110.8829 107.1502 107.7975 107.8468 112.016 110.9661 111.6144 107.3847 107.3316 107.2831 119.6223 120.2869 120.0904 119.4642 120.3104 120.2254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A94 A95 A96 A97 7 17 7 17 17 26 17 26 26 54 26 54 2 3 2 3 -1 -1 -2 -2 181.1497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.976 179.4298 179.6147 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 9 9 33 33 8 8 8 33 33 33 15 15 15 16 16 16 10 10 10 16 16 16 10 10 10 15 15 15 6 6 7 7 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 7 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 2 2 2 29 29 29 30 30 30 5 5 34 34 6 6 35 35 5 5 36 36 6 6 37 37 3 3 3 38 38 38 39 39 39 3 3 3 40 40 40 41 41 41 11 11 42 42 12 12 43 43 13 13 44 44 14 14 45 45 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 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 1 4 1 4 10 29 30 10 29 30 9 31 32 9 31 32 22 38 39 22 38 39 23 40 41 23 40 41 11 13 11 13 11 13 12 14 12 14 12 14 17 27 28 17 27 28 17 27 28 1 2 1 2 1 2 18 34 18 34 20 36 20 36 19 35 19 35 21 37 21 37 3 31 32 3 31 32 3 31 32 24 42 24 42 25 43 25 43 24 44 24 44 25 45 25 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 20 52 20 52 21 53 21 53 18 52 18 52 19 53 19 53 -2.5207 179.4821 -179.9239 2.0789 -97.7426 23.756 140.5777 79.7848 -158.7167 -41.8949 -83.179 38.6699 157.5907 149.1892 -88.9619 29.9589 160.4049 41.2016 -76.2227 -72.4401 168.3566 50.9323 61.7659 -61.6564 -175.1183 -64.9543 171.6234 58.1615 -112.1619 66.9448 5.6788 -175.2144 124.7468 -56.1464 -153.6605 30.219 82.4208 -93.6998 -33.6938 150.1856 59.4979 -177.9122 -64.5668 179.4175 -57.9926 55.3529 -60.2192 62.3708 175.7162 139.9328 -42.1602 19.3818 -162.7112 -95.8161 82.0909 179.874 -0.0025 0.7782 -179.0984 -179.8778 -0.4865 -0.7339 178.6574 -177.4771 3.7848 -1.3357 179.9263 177.4398 -2.7704 1.2018 -179.0084 -176.1211 59.8572 -56.7948 62.7537 -61.2679 -177.9199 -55.1213 -179.143 64.205 -0.2967 179.8122 179.5825 -0.3086 0.6957 -179.2662 179.4512 -0.5107 0.2032 179.9417 -179.1872 0.5513 -0.4235 179.5839 179.7832 -0.2094 -48.9027 70.7966 -168.6573 69.746 -170.5546 -50.0085 -173.7634 -54.0641 66.482 -61.7906 178.2041 58.5972 60.2619 -59.7434 -179.3503 176.393 56.3877 -63.2192 -0.2423 179.9929 179.6483 -0.1165 0.1044 -179.9495 -179.934 0.0121 0.2877 -179.9471 -179.4507 0.3146 -0.2387 179.8152 179.7538 -0.1923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 324 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 19209 LenP2D= 58595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.52D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00199 0.00317 0.00348 0.00375 0.00376 0.00450 0.00518 0.00535 0.00566 0.01048 0.01141 0.01439 0.01581 0.01730 0.01852 0.01945 0.02045 0.02074 0.02083 0.02091 0.02107 0.02110 0.02113 0.02117 0.02120 0.02123 0.02124 0.02125 0.02138 0.02150 0.02195 0.02939 0.03226 0.03453 0.03721 0.04013 0.04116 0.04578 0.05261 0.05316 0.05385 0.05391 0.05420 0.05461 0.05471 0.05589 0.05661 0.05884 0.06224 0.06445 0.08016 0.08262 0.08820 0.09001 0.09354 0.09584 0.09871 0.12510 0.12619 0.12945 0.13222 0.15230 0.15576 0.15810 0.15895 0.15985 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16006 0.16020 0.16022 0.16044 0.16083 0.16236 0.17737 0.18175 0.19266 0.19722 0.21505 0.21832 0.21971 0.21999 0.22006 0.22032 0.22167 0.22383 0.22689 0.23106 0.23506 0.24085 0.24426 0.25801 0.26814 0.27887 0.28248 0.28766 0.29506 0.29856 0.30956 0.31482 0.31573 0.31851 0.32075 0.32165 0.32241 0.32296 0.32378 0.32494 0.32530 0.32614 0.32965 0.33589 0.33860 0.33936 0.34071 0.34150 0.34235 0.34260 0.34294 0.34601 0.34655 0.34743 0.34905 0.34917 0.34926 0.34982 0.35015 0.35039 0.35098 0.35979 0.39471 0.39992 0.41310 0.41748 0.41968 0.42112 0.43834 0.44644 0.44972 0.45322 0.45534 0.45665 0.45943 0.46184 0.46306 0.46722 0.48811 0.85333 1.01728 RFO step: Lambda=-5.10189531D-07. 1 2 3 0.00216917 0.00000310 0.00000000 0.00000170 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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2.67271 2.07112 2.08709 2.08865 2.08935 2.08970 2.09040 2.08829 2.07045 2.07085 2.03062 2.11887 2.07482 2.08939 1.97127 2.00051 2.01624 1.90303 1.98567 1.96061 1.83913 1.94766 1.82396 2.15573 2.06876 2.05866 2.16093 2.05617 2.06492 2.03045 1.84916 1.89418 1.88511 1.92390 1.87386 2.12558 2.10531 2.05109 1.96499 1.87948 1.90744 1.90874 1.91045 1.89120 1.93092 1.96876 1.90216 1.88964 1.90256 1.86789 2.10982 2.09799 2.07532 2.10340 2.08977 2.08977 2.11641 2.07979 2.08662 2.11452 2.08679 2.08164 1.97652 1.87371 1.95277 1.89792 1.91057 1.84667 2.03176 1.87348 1.88938 1.90382 1.90547 1.85158 2.10403 2.08443 2.09472 2.10674 2.08250 2.09391 2.09693 2.08950 2.09671 2.09661 2.08939 2.09717 1.92341 1.95832 1.92153 1.88780 1.89542 1.87558 1.94236 1.92266 1.94933 1.88292 1.88457 1.87949 2.08048 2.10167 2.10101 2.08003 2.10219 2.10096 3.16642 3.12991 3.10983 3.13646 0.00112 -3.08808 3.12678 0.03758 -1.53038 0.57507 2.62592 1.62728 -2.55046 -0.49960 -1.45932 0.66026 2.73223 2.46544 -1.69817 0.37381 2.80235 0.70722 -1.31149 -1.12979 3.05826 1.03955 1.20286 -0.93538 -2.92719 -1.13499 3.00996 1.01814 -2.22743 0.90563 -0.18042 2.95265 1.88742 -1.26271 -2.37853 0.81575 1.76688 -1.32203 -0.20258 2.99170 1.17884 -3.00966 -1.00195 -3.02063 -0.92595 1.08176 -0.96579 1.12890 3.13661 -3.09216 -0.00232 1.04763 -2.14572 -0.93132 2.15852 3.13606 -0.01792 0.00295 3.13215 3.14063 -0.03027 -0.00902 3.10327 -3.10772 0.00968 -0.01906 3.09834 3.10211 -0.06267 0.01024 3.12864 3.03711 0.87146 -1.15468 0.94854 -1.21711 3.03993 -1.12090 2.99663 0.97049 0.00525 -3.13829 -3.12412 0.01553 0.01570 -3.13523 -3.10171 0.03055 0.00692 3.13787 -3.10526 0.02570 0.00222 3.13916 -3.11625 0.02069 -0.95390 1.15087 -3.04430 1.12737 -3.05105 -0.96303 3.13715 -1.04127 1.04675 -1.01586 -3.10351 1.09182 1.10643 -0.98122 -3.06907 3.12254 1.03489 -1.05296 -0.00745 -3.14103 3.13610 0.00252 -0.00291 3.13736 -3.13511 0.00516 0.00143 3.13502 -3.12948 0.00411 -0.00596 3.13695 3.14030 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000027 0.009980 0.002170 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.037319e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 25 26 8 8 9 33 10 15 16 5 6 7 8 11 13 12 14 17 27 28 10 29 30 31 32 18 34 19 35 20 36 21 37 22 38 39 23 40 41 26 24 42 25 43 24 44 25 45 46 47 48 49 50 51 52 53 54 1.273 1.3742 1.4724 1.0217 1.4796 1.486 1.483 1.5456 1.559 1.5826 1.5699 1.4179 1.4249 1.4174 1.422 1.4736 1.1053 1.1065 1.5528 1.1034 1.1036 1.1152 1.1068 1.4151 1.0935 1.4149 1.0929 1.4104 1.0963 1.4102 1.0967 1.54 1.1055 1.119 1.5546 1.1072 1.106 1.2334 1.4119 1.0959 1.412 1.0961 1.4153 1.0959 1.4144 1.096 1.1044 1.1053 1.1057 1.1058 1.1062 1.1051 1.0956 1.0959 1.0746 -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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001 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 8 8 9 10 10 15 5 5 5 6 6 7 4 4 11 4 4 12 4 4 4 17 17 27 1 1 2 2 2 2 10 10 29 3 3 3 9 9 31 5 5 18 6 6 19 5 5 20 6 6 21 3 3 3 22 22 38 3 3 3 23 23 40 11 11 24 12 12 25 13 13 24 14 14 25 15 15 15 46 46 47 16 16 16 49 49 50 18 18 20 19 19 21 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 9 33 33 15 16 16 6 7 8 7 8 8 11 13 13 12 14 14 17 27 28 27 28 28 2 4 4 10 29 30 29 30 30 9 31 32 31 32 32 18 34 34 19 35 35 20 36 36 21 37 37 22 38 39 38 39 39 23 40 41 40 41 41 24 42 42 25 43 43 24 44 44 25 45 45 46 47 48 47 48 48 49 50 51 50 51 51 20 52 52 21 53 53 121.402 118.8796 119.7108 112.9564 114.6215 115.5145 109.0453 113.7559 112.3479 105.3836 111.5953 104.4831 123.5115 118.5338 117.9531 123.8006 117.8213 118.3134 116.3307 105.9447 108.5318 108.0133 110.2347 107.3634 121.7691 120.6271 117.5343 112.5824 107.6945 109.2927 109.3634 109.4528 108.3558 110.6493 112.822 108.9721 108.2693 108.9817 107.0232 120.8825 120.2042 118.9096 120.5153 119.7308 119.7398 121.2614 119.1616 119.5563 121.1529 119.5586 119.2752 113.2571 107.3751 111.883 108.7358 109.4575 105.7941 116.4028 107.3418 108.2653 109.0708 109.1808 106.0913 120.5526 119.4302 120.0171 120.7051 119.318 119.9748 120.1442 119.7207 120.1323 120.1257 119.7178 120.1559 110.2133 112.2048 110.088 108.1601 108.5972 107.4643 111.2865 110.1583 111.6784 107.8876 107.9832 107.693 119.2035 120.4154 120.3796 119.1793 120.4472 120.3735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A94 A95 A96 7 17 7 17 26 17 26 54 26 2 3 2 -1 -1 -2 181.4262 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 179.4051 178.1762 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 9 9 33 33 8 8 8 33 33 33 15 15 15 16 16 16 10 10 10 16 16 16 10 10 10 15 15 15 6 6 7 7 8 8 5 5 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 6 6 7 7 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 2 2 2 29 29 29 30 30 30 5 5 34 34 6 6 35 35 5 5 36 36 6 6 37 37 3 3 3 38 38 38 39 39 39 3 3 3 40 40 40 41 41 41 11 11 42 42 12 12 43 43 13 13 44 44 14 14 45 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 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 10 10 10 10 10 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 1 4 1 4 10 29 30 10 29 30 9 31 32 9 31 32 22 38 39 22 38 39 23 40 41 23 40 41 11 13 11 13 11 13 12 14 12 14 12 14 17 27 28 17 27 28 17 27 28 1 2 1 2 1 2 18 34 18 34 20 36 20 36 19 35 19 35 21 37 21 37 3 31 32 3 31 32 3 31 32 24 42 24 42 25 43 25 43 24 44 24 44 25 45 25 45 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 20 52 20 52 21 53 21 53 18 52 18 52 19 53 19 0.1126 -176.8728 179.1117 2.1263 -87.6875 32.9502 150.4602 93.3216 -146.0407 -28.5307 -83.8539 37.6157 156.3363 141.0174 -97.513 21.2076 160.5543 40.5008 -75.1583 -64.7358 175.2106 59.5515 68.9354 -53.557 -167.6887 -65.0232 172.4845 58.3528 -127.5929 51.9585 -10.2986 169.2528 108.1505 -72.2981 -136.3042 46.6762 101.2171 -75.8025 -11.6054 171.3749 67.5164 -172.468 -57.4365 -173.0858 -53.0703 61.9612 -55.3547 64.6608 179.6923 -177.0377 -0.0161 60.1301 -122.8483 -53.2554 123.7662 179.6875 -1.0115 0.1336 179.4346 179.9362 -1.7283 -0.4873 177.8483 -178.0885 0.5408 -1.0825 177.5467 177.7665 -3.5675 0.5795 179.2455 174.0212 49.9023 -66.1748 54.3462 -69.7727 174.1502 -64.2173 171.6639 55.5868 0.3187 -179.8078 -178.9912 0.8823 0.8971 -179.6403 -177.732 1.7306 0.3902 179.7849 -177.939 1.4558 0.1243 179.8442 -178.5454 1.1744 -54.7422 65.8567 -174.5114 64.5325 -174.8686 -55.2367 179.6607 -59.7404 59.8915 -58.1903 -177.8059 62.5694 63.3933 -56.2223 -175.8471 178.909 59.2935 -60.3313 -0.4208 -179.9739 179.7065 0.1533 -0.1749 179.7502 -179.634 0.2911 0.0703 179.6236 -179.3219 0.2314 -0.3311 179.7438 179.9503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.25889999999976 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0.4511 -2.1130 -3.0178 -2.1859 -98.9600 -86.4865 -43.7757 -40.0124 -29.7387 -54.5280 -23.8449 -32.6515 -35.3813 15.5041 -9316.4220 -3083.5348 -2388.2015 495.2997 443.7371 585.3889 56.4034 567.3370 54.1944 -2073.7711 -1925.2498 -935.7099 -18.9926 181.2550 177.9558 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.25889999999976 AuxInfo=1/0/N:26,22,23,17,15,16,24,25,18,20,19,21,11,13,12,14,7,9,10,5,6,8,4,2,3,1/E:(2,3)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(20,21)/CRV:1.2,4.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,26.1/rA:54O1NNCC3C3CC3CCC3C3C3C3CCC2C3C3C3C3CCC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s4;s2;s3s9;s5;s6;s5;s6;s3;s3;s7;s11;s12;s13;s14;s15;s16;s18s20;s19s21;s17;s7;s7;s9;s9;s10;s10;s2;s11;s12;s13;s14;s15;s15;s16;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2508088 0.1181234 0.1077810 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= 299 299 300 301 301 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 19083 LenP2D= 58081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.53D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 302 302 302 303 304 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1075.92470072242 -1075.99181250278 -0.067111780354 -1076.23652588215 -0.244713379368 -1075.20616796940 1.030357912750 -1076.31768983847 -1.111521869079 -1076.41051700814 -0.092827169668 -1076.41416055670 -0.003643548559 -1076.41442961176 -0.000269055062 -1076.41460083858 -0.000171226817 -1076.41462684965 -0.000026011066 -1076.41468505741 -0.000058207767 -1076.41469112650 -0.000006069082 -1076.41468634808 0.000004778414 -1076.41469310946 -0.000006761373 -1076.41469336799 -0.000000258537 -1076.41469337033 -0.000000002337 -1076.41469337057 -0.000000000244 -1076.41469337058 -0.000000000003 -1076.41469337059 -0.000000000011 -1076.41469337 19 1.071785252710e+03 -7.087071436659e+03 2.646775143992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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. 4.57685683e-02 -1.15008245e+00 2.38775513e-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 52 53 54 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022924778 0.050456315 -0.038476948 0.005028769 0.008080270 -0.004722656 -0.009530192 -0.003372299 -0.011768540 0.000877647 -0.001149696 -0.004578000 0.002619289 0.006860752 0.004362493 0.006332457 -0.003944655 0.000122623 -0.015857787 0.015146997 -0.002804738 -0.005029473 -0.048087992 0.035596251 -0.006170036 0.002949535 0.003487181 0.009686370 0.002911726 0.007673351 -0.003425981 0.002048654 0.006957064 0.010068942 0.014998506 0.001326105 0.002164486 0.002794371 -0.004421879 -0.002918611 -0.006247521 0.003334774 -0.001935194 0.001423534 0.010680234 0.009164159 0.001814849 0.011264035 -0.019168253 0.012296649 -0.021651866 -0.004370435 -0.005505337 0.008440539 0.000813532 0.006968247 -0.003422391 0.002391643 -0.003567712 -0.009215863 -0.008659130 -0.003299541 -0.001156390 0.002177619 0.002926784 0.000124308 -0.000600634 -0.000827146 -0.004479771 -0.001202738 -0.010889562 -0.000420959 -0.007378124 0.004039344 -0.006966089 0.010801095 -0.006083020 0.016894614 -0.000581942 -0.008138956 -0.000877555 0.005018920 -0.000460833 -0.001806020 -0.005719404 -0.008395387 0.002455761 -0.001656615 -0.002274382 -0.004974846 -0.000956096 0.002040758 -0.001448082 0.002483295 0.001974895 0.001211068 -0.005407540 -0.001706632 0.001790261 -0.000073043 0.001647966 0.002105043 -0.004759933 -0.003315663 -0.000451039 0.001295640 0.002215804 -0.002263435 0.000250904 -0.002800407 0.000890282 0.003196268 -0.005411472 -0.000585556 -0.001370472 -0.000463771 -0.002247963 0.000393749 0.002333028 -0.002474540 -0.004318288 -0.002037264 0.000114420 -0.001780522 -0.002531598 0.003416018 0.000920582 0.004229584 -0.001905951 0.001072674 -0.002062700 -0.003939481 -0.004607708 -0.002347656 -0.000640262 -0.001974347 0.000375664 0.004081093 0.004279359 -0.003714202 -0.003197955 0.001850939 0.005655759 -0.004483371 -0.006976060 -0.001531810 0.000796245 0.003952912 -0.005764610 -0.000629095 0.001574969 0.003409286 -0.004589620 -0.000647379 -0.005141242 -0.000175850 -0.003995574 0.002326815 -0.003543865 0.019730517 -0.010853024 0.027196813 0.050456315 0.009411511 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1076.43429604742 -1076.43441022600 -0.000114178578 -1076.43440644644 0.000003779552 -1076.43441161477 -0.000005168330 -1076.43468441899 -0.000272804215 -1076.43469118931 -0.000006770318 -1076.43468921446 0.000001974843 -1076.43469141792 -0.000002203457 -1076.43469150881 -0.000000090896 -1076.43469150970 -0.000000000880 -1076.43469150983 -0.000000000132 -1076.43469150985 -0.000000000026 -1076.43469151 12 1.070701032381e+03 -7.025040751439e+03 2.616340977963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322018 IEndB= 322018 NGot= 939524096 MDV= 939318891 LenX= 939318891 LenY= 939218594 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 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 V V V V -18.727494 -14.023351 -13.979377 -9.996627 -9.945420 -9.926053 -9.925636 -9.924193 -9.918450 -9.915261 -9.915064 -9.914514 -9.914331 -9.913882 -9.912031 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0.132109 0.134009 0.137313 0.139454 0.142072 0.145903 0.149780 0.154239 0.155493 0.159580 0.167394 0.172599 0.173468 0.177157 0.182381 0.182731 0.188276 0.191214 0.192732 0.193679 0.200922 0.204412 0.210147 0.210900 0.214653 0.217694 0.227738 0.231161 0.231806 0.237130 0.239237 0.251701 0.254044 0.256580 0.258098 0.265365 0.270986 0.274050 0.280670 0.281315 0.286639 0.292800 0.294521 0.307229 0.313016 0.316869 0.318543 0.320758 0.325873 0.329845 0.340142 0.344505 0.349413 0.351242 0.358211 0.358260 0.366513 0.368145 0.369299 0.371268 0.377939 0.382444 0.387352 0.396795 0.399394 0.403891 0.405623 0.407002 0.412254 0.414511 0.418404 0.422891 0.426159 0.430268 0.434400 0.437761 0.444634 0.452741 0.458721 0.467013 0.468688 0.475984 0.486711 0.491330 0.502987 0.506351 0.511679 0.515387 0.524352 0.544950 0.552475 0.563602 0.577808 0.579210 0.593803 0.599798 0.606418 0.614496 0.621223 0.625704 0.639254 0.649133 0.653047 0.658328 0.673204 0.684839 0.711407 0.715370 0.723921 0.739901 0.748435 0.766309 0.775584 0.793589 0.817691 0.838621 0.852986 0.857136 0.870272 0.879054 0.887224 0.908485 0.909481 0.916776 0.921130 0.936365 0.943824 0.948227 0.949616 0.962689 0.963549 0.975077 0.979156 0.982430 0.992576 1.005739 1.014863 1.023084 1.046852 1.057892 1.062361 1.064669 1.078762 1.086936 1.089829 1.100511 1.116641 1.125682 1.129148 1.140311 1.147090 1.160131 1.176698 1.186285 1.202797 1.216004 1.231750 1.239719 1.256691 1.259676 1.295880 1.317166 1.326444 1.374038 1.378446 1.386309 1.403209 1.439692 1.471680 1.501633 1.515651 1.540980 1.564064 1.798670 22.292260 22.392875 22.432619 22.493118 22.527875 22.550888 22.554458 22.563448 22.567013 22.572033 22.588411 22.632635 22.646798 22.650197 22.654572 22.665626 22.681426 22.685711 22.696673 22.763231 22.771921 22.780663 22.787409 31.524463 31.540578 41.607229 29.117003 22.044602 22.049726 15.956176 15.956823 15.954406 15.956085 15.957939 15.954976 15.958273 15.955504 15.955832 15.959411 15.955682 15.953943 15.952063 15.954030 15.959136 15.955394 15.955965 15.955600 15.954278 15.955177 15.954022 15.957474 15.957124 2.420698 2.046335 1.792766 1.460367 1.493674 1.487266 1.607396 1.499282 1.625714 1.403320 1.643658 1.611886 1.673127 1.558961 1.578352 1.481745 1.405657 1.444667 1.465351 1.489289 1.579639 1.449161 1.393558 1.210656 1.069585 1.095503 1.216781 1.236507 1.140301 1.279392 1.302194 1.209045 1.222542 1.203065 1.324796 1.215509 1.213799 1.431193 1.268829 1.277333 1.314659 1.108412 1.236638 1.287877 1.253899 1.644420 1.146084 1.167416 1.178249 1.137754 1.388400 1.392809 1.334887 1.315048 1.264382 1.312416 1.422354 1.301169 1.271670 1.177885 1.208453 1.160947 1.200127 1.190355 1.396365 1.924497 2.151652 1.736150 1.417871 1.394915 1.444217 1.456352 2.053376 1.386562 1.339308 1.361728 1.292599 1.395304 1.176489 1.418030 1.306045 1.313838 1.232565 1.194993 1.165483 1.272502 1.274511 1.163252 1.148793 1.193725 1.212726 1.162968 1.415722 1.209456 1.143435 1.246583 1.365756 1.199557 1.221140 1.193371 1.227156 1.040161 1.410738 1.208322 1.262989 1.184801 1.410449 1.310125 1.477628 1.271738 1.427079 1.634021 1.276585 1.473665 1.234197 1.438159 1.399370 1.154489 1.163514 1.309900 1.215813 1.354782 1.294034 1.311191 1.425258 1.422834 1.263837 1.460788 1.449465 1.359377 1.551632 1.366797 1.597861 1.514113 1.560908 1.543569 1.591074 1.638956 1.605246 1.795821 1.658388 1.500501 1.872091 1.997801 1.797807 1.704645 1.895462 2.020266 1.796621 1.812795 1.664192 1.775381 1.643067 1.938710 1.837762 2.146415 1.978556 2.031092 1.924414 1.985159 1.848203 1.979124 1.757072 2.067855 2.232782 2.109333 2.063357 1.878190 1.960645 2.005416 1.988285 2.194768 2.442188 1.911979 2.250287 2.025784 2.202468 2.078128 2.117186 1.947963 1.837529 2.280584 2.078612 1.848437 1.947836 2.138779 2.361707 1.945572 2.949783 2.321215 2.784411 1.837675 2.033483 2.023519 2.045224 2.148774 2.712961 2.493759 2.492614 2.316481 2.352170 2.430445 2.275419 2.545606 2.466055 2.737420 2.999927 2.727809 2.859697 2.949847 2.792393 2.851679 2.879237 2.874274 2.769193 2.897860 2.807857 2.940313 2.823490 2.845661 3.025740 2.923867 2.939383 2.930263 2.870273 2.870650 2.926130 2.943045 2.983327 2.939191 2.987131 2.696632 2.685547 2.746364 2.786993 2.543988 2.707026 2.664733 2.683593 2.671526 2.640430 2.566027 2.689375 2.595823 2.760491 2.657319 2.708221 2.745975 2.911304 2.845006 2.910634 2.832228 3.250324 3.093063 2.747625 3.160102 2.995753 2.941976 3.275146 3.614426 3.175536 3.154194 3.410939 5.256663 57.405109 57.405329 57.374690 57.405085 57.400001 57.408706 57.407389 57.407581 57.407138 57.407338 57.403318 57.378778 57.384909 57.392222 57.385710 57.393591 57.398974 57.398822 57.399351 57.411905 57.412542 57.398364 57.381433 80.073418 80.071802 105.841318 1.070701032381D+03 PT19572.800S 2017-11-22T05:34:36.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13240 0.85927 0.96541 0.84469 1.28957 1.07977 1.05621 0.40903 0.28112 0.32223 1.15916 0.83110 0.82162 0.72916 0.95276 1.05349 1.10313 0.10492 0.25271 0.34902 1.15949 0.83080 0.83679 0.76475 0.92140 0.90827 1.15424 0.09779 0.06123 0.35620 1.17427 0.81360 0.71484 0.65993 0.87260 0.87836 0.86566 0.04137 0.01049 0.00899 1.17435 0.81379 0.74823 0.44624 0.79678 0.89352 0.91377 0.20673 -0.11745 -0.18805 1.17436 0.81382 0.75060 0.40360 0.88450 0.89245 0.82459 -0.10472 -0.08851 0.04713 1.17421 0.81402 0.72296 0.69478 0.92093 0.92847 0.85398 0.21281 0.23502 0.08567 1.17448 0.81391 0.78301 0.27530 0.90559 0.81567 0.78351 0.08503 0.07782 0.11595 1.17435 0.81416 0.73212 0.64516 0.75767 0.94675 0.91642 0.06425 0.16686 0.17467 1.17437 0.81416 0.73532 0.62451 0.79748 0.91491 0.90889 0.04659 0.16387 0.16251 1.17433 0.81396 0.74927 0.55916 0.78536 0.92893 0.92474 0.23259 0.03795 0.21189 1.17435 0.81394 0.75204 0.55909 0.93531 0.88553 0.81190 0.16502 0.13184 0.15491 1.17434 0.81396 0.75281 0.52434 0.78513 0.93353 0.91560 0.21541 0.03052 0.19321 1.17434 0.81395 0.75178 0.53641 0.89833 0.90823 0.82835 0.06704 0.21085 0.19128 1.17434 0.81423 0.73296 0.62012 0.89717 0.84337 0.88347 0.08889 0.11409 0.14630 1.17435 0.81424 0.73338 0.61807 0.90808 0.82514 0.88938 0.18154 0.10661 0.13016 1.17452 0.81380 0.76084 0.24640 0.85093 0.81384 0.90155 0.04637 0.10342 0.01004 1.17437 0.81408 0.75348 0.52834 0.78184 0.92615 0.91632 0.22989 0.04700 0.08844 1.17438 0.81406 0.75320 0.53142 0.89606 0.90122 0.82683 0.00222 0.17630 0.19506 1.17437 0.81409 0.75372 0.52978 0.77912 0.92810 0.91897 0.21774 0.02376 0.11598 1.17437 0.81408 0.75304 0.52558 0.91393 0.88874 0.82373 0.16710 0.05441 0.14705 1.17422 0.81433 0.72763 0.67060 0.87549 0.91672 0.92988 0.13303 0.22352 0.24061 1.17421 0.81439 0.72724 0.66646 0.92201 0.91497 0.89100 0.22063 0.21944 0.14531 1.17438 0.81412 0.75436 0.53564 0.77976 0.94208 0.90053 0.20798 0.13993 0.00311 1.17439 0.81411 0.75503 0.52851 0.90697 0.88648 0.82822 0.08938 0.06388 0.20002 1.17445 0.81400 0.73708 0.55266 0.86388 0.82360 0.91614 0.23170 0.24730 0.19438 0.50002 0.22816 0.50217 0.23722 0.50485 0.25515 0.50948 0.25923 0.51421 0.26905 0.51486 0.28330 0.49507 0.18171 0.51900 0.21993 0.50587 0.19591 0.51766 0.22499 0.51871 0.21965 0.51421 0.27014 0.51611 0.29414 0.51463 0.27020 0.51485 0.27264 0.51935 0.24851 0.51996 0.25165 0.51928 0.24808 0.52025 0.25269 0.51030 0.25497 0.51680 0.27009 0.51395 0.27153 0.51644 0.25553 0.51272 0.26657 0.51510 0.26300 0.51925 0.24771 0.52023 0.25008 0.51905 0.18887 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.239705 -0.357064 -0.090964 -0.040104 0.312090 0.402199 -0.642850 0.169716 -0.392417 -0.342603 -0.418169 -0.383924 -0.338854 -0.380567 -0.314949 -0.380950 0.278299 -0.259905 -0.270749 -0.255643 -0.262026 -0.706020 -0.695664 -0.251886 -0.246998 -0.555184 0.271813 0.260606 0.240000 0.231289 0.216744 0.201838 0.323219 0.261064 0.298217 0.257347 0.261640 0.215651 0.189752 0.215167 0.212507 0.232140 0.228393 0.232639 0.227062 0.234731 0.213105 0.214521 0.228028 0.220705 0.221901 0.233046 0.229687 0.292081 0.00000 -9.92605 -9.92564 -9.92419 -9.91845 -9.91526 -9.91506 -9.91451 -9.91433 -9.91388 -9.91203 -9.91109 -9.91059 -9.90965 -9.90434 -9.90374 -9.90261 -9.90240 -9.89826 -9.89730 -9.87988 -9.87637 -0.94285 -0.84259 -0.82553 -0.79528 -0.77462 -0.74489 -0.69736 -0.68366 -0.68122 -0.67756 -0.67544 -0.67034 -0.64826 -0.63605 -0.60136 -0.57078 -0.56347 -0.55298 -0.54842 -0.53979 -0.53036 -0.51670 -0.49288 -0.48087 -0.47790 -0.46444 -0.44513 -0.43380 -0.42585 -0.42065 -0.41725 -0.40869 -0.40398 -0.39718 -0.39532 -0.39356 -0.38119 -0.37513 -0.37287 -0.36833 -0.36545 -0.36183 -0.35565 -0.35262 -0.34346 -0.33559 -0.33106 -0.32617 -0.32026 -0.31888 -0.31526 -0.31312 -0.30630 -0.30251 -0.29889 -0.29647 -0.29046 -0.28937 -0.28044 -0.24030 -0.23960 -0.23672 -0.22913 -0.22257 -0.21821 -0.21359 -0.19499 -0.15195 -0.05178 -0.04786 -0.03997 -0.03262 -0.02246 0.00886 0.01562 0.06622 0.08089 0.08317 0.08854 0.09182 0.09373 0.09748 0.09914 0.10245 0.10838 0.11029 0.11420 0.12073 0.12422 0.13043 0.13211 0.13401 0.13731 0.13945 0.14207 0.14590 0.14978 0.15424 0.15549 0.15958 0.16739 0.17260 0.17347 0.17716 0.18238 0.18273 0.18828 0.19121 0.19273 0.19368 0.20092 0.20441 0.21015 0.21090 0.21465 0.21769 0.22774 0.23116 0.23181 0.23713 0.23924 0.25170 0.25404 0.25658 0.25810 0.26537 0.27099 0.27405 0.28067 0.28132 0.28664 0.29280 0.29452 0.30723 0.31302 0.31687 0.31854 0.32076 0.32587 0.32984 0.34014 0.34451 0.34941 0.35124 0.35821 0.35826 0.36651 0.36814 0.36930 0.37127 0.37794 0.38244 0.38735 0.39679 0.39939 0.40389 0.40562 0.40700 0.41225 0.41451 0.41840 0.42289 0.42616 0.43027 0.43440 0.43776 0.44463 0.45274 0.45872 0.46701 0.46869 0.47598 0.48671 0.49133 0.50299 0.50635 0.51168 0.51539 0.52435 0.54495 0.55248 0.56360 0.57781 0.57921 0.59380 0.59980 0.60642 0.61450 0.62122 0.62570 0.63925 0.64913 0.65305 0.65833 0.67320 0.68484 0.71141 0.71537 0.72392 0.73990 0.74844 0.76631 0.77558 0.79359 0.81769 0.83862 0.85299 0.85714 0.87027 0.87905 0.88722 0.90848 0.90948 0.91678 0.92113 0.93636 0.94382 0.94823 0.94962 0.96269 0.96355 0.97508 0.97916 0.98243 0.99258 1.00574 1.01486 1.02308 1.04685 1.05789 1.06236 1.06467 1.07876 1.08694 1.08983 1.10051 1.11664 1.12568 1.12915 1.14031 1.14709 1.16013 1.17670 1.18628 1.20280 1.21600 1.23175 1.23972 1.25669 1.25968 1.29588 1.31717 1.32644 1.37404 1.37845 1.38631 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0.85943 0.02851 -0.00529 0.03274 1.17439 0.81382 0.74584 0.47862 0.78631 0.88065 0.91353 0.20934 -0.08230 -0.20958 1.17442 0.81385 0.74994 0.43670 0.90294 0.81310 0.85562 -0.17499 0.12173 -0.07586 1.17425 0.81408 0.72584 0.68365 0.92387 0.92193 0.84161 0.21373 0.20743 0.08608 1.17454 0.81390 0.78262 0.30159 0.89960 0.84100 0.73590 0.08366 0.01449 0.17760 1.17434 0.81417 0.73503 0.63139 0.74823 0.97721 0.90532 0.05590 0.24133 0.11256 1.17436 0.81420 0.73485 0.62065 0.79842 0.94424 0.88228 0.04584 0.20834 0.12275 1.17438 0.81396 0.75144 0.57228 0.77117 0.91964 0.92471 0.21011 0.07258 0.16793 1.17438 0.81397 0.75149 0.58005 0.95917 0.79358 0.86311 0.21776 0.18009 0.06597 1.17437 0.81398 0.75025 0.54530 0.78028 0.91136 0.92690 0.24643 0.02301 0.22082 1.17437 0.81400 0.75149 0.53856 0.91327 0.81787 0.88682 0.08735 0.20281 0.18225 1.17434 0.81426 0.73274 0.61768 0.89233 0.79747 0.93603 0.08275 0.07756 0.19248 1.17436 0.81426 0.73366 0.62003 0.91603 0.87405 0.83071 0.19087 0.14900 0.07972 1.17456 0.81386 0.76059 0.28969 0.83040 0.79327 0.90694 0.06546 0.14500 -0.02459 1.17441 0.81410 0.75364 0.54211 0.77489 0.90494 0.92488 0.23552 0.02084 0.10763 1.17441 0.81410 0.75378 0.53658 0.91490 0.80501 0.88426 -0.02306 0.22326 0.15535 1.17441 0.81412 0.75382 0.53653 0.77169 0.91525 0.91920 0.20731 0.07547 0.07493 1.17441 0.81411 0.75342 0.53953 0.93534 0.80101 0.87094 0.15623 0.16799 0.03741 1.17425 0.81435 0.72594 0.68212 0.87047 0.91832 0.91783 0.13393 0.22677 0.23171 1.17426 0.81441 0.72589 0.67670 0.91550 0.91674 0.87177 0.22867 0.22575 0.13552 1.17442 0.81415 0.75454 0.54710 0.77490 0.92621 0.90140 0.22541 0.13865 -0.01165 1.17442 0.81415 0.75470 0.54247 0.91722 0.80189 0.88372 0.02902 0.19120 0.13903 1.17451 0.81408 0.73679 0.57820 0.83506 0.79883 0.92566 0.23462 0.25709 0.18208 0.50193 0.21004 0.50812 0.23947 0.50991 0.24329 0.51365 0.25763 0.51287 0.26445 0.51694 0.28293 0.48999 0.17286 0.51453 0.23028 0.51113 0.20461 0.51517 0.21314 0.51634 0.23288 0.51713 0.25595 0.51353 0.30084 0.51706 0.27208 0.51750 0.26438 0.51583 0.25564 0.51616 0.25930 0.51584 0.25382 0.51642 0.25865 0.50869 0.26406 0.51278 0.27639 0.50947 0.27775 0.51175 0.26613 0.50899 0.27663 0.51160 0.26693 0.51554 0.25363 0.51600 0.25629 0.49946 0.22262 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.284016 -0.354709 -0.088846 -0.028293 0.289389 0.382550 -0.592476 0.175090 -0.395487 -0.345934 -0.378203 -0.399582 -0.392698 -0.368784 -0.317643 -0.382691 0.244822 -0.252964 -0.238588 -0.242732 -0.250394 -0.695707 -0.685209 -0.245131 -0.247829 -0.536905 0.288031 0.252414 0.246800 0.228719 0.222678 0.200127 0.337143 0.255198 0.284257 0.271698 0.250779 0.226923 0.185633 0.210864 0.218120 0.228530 0.224535 0.230332 0.224933 0.227247 0.210829 0.212776 0.222115 0.214372 0.221467 0.230823 0.227707 0.277918 0.00000 -2.69328920e-01 -1.30525901e+00 -3.39142325e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6846 -3.3176 -0.8620 3.4955 -147.3483 -153.9215 -146.6183 -0.0814 -4.2186 -5.8468 1.9478 -4.6255 2.6777 -0.0814 -4.2186 -5.8468 -101.4465 -92.1424 -59.1486 -44.9285 -7.4166 -54.7381 -32.0454 -13.2302 -46.6364 19.7369 -9196.5546 -2713.8362 -3189.6665 57.8819 672.0497 196.3992 176.7537 836.8026 162.1423 -1983.5487 -2053.5092 -994.1748 42.7868 223.5463 28.8166 0 -1076.4346915 9.941E-9 4.379E-5 1.4481105,-3.4389338,1.9908233,-0.0605266,-3.1364504,-4.3469527 C01 [X(C23H28N2O1)] -0.2693289 -1.305259 -0.3391423 @ -0.000046905 0.000042183 -0.000045591 -0.000011232 0.000029103 0.000074065 0.000045644 0.000048700 0.000066769 -0.000092394 -0.000103545 0.000112561 0.000096123 0.000063282 -0.000030774 -0.000078068 -0.000041369 -0.000030324 -0.000028154 0.000062053 -0.000065631 0.000163412 -0.000087945 0.000040161 0.000116114 0.000051894 -0.000065413 -0.000152870 -0.000052348 0.000041800 -0.000043733 0.000010217 -0.000013113 0.000012432 0.000057565 -0.000061115 -0.000030914 0.000009061 0.000016718 0.000080353 -0.000036196 0.000082042 0.000014022 0.000128800 -0.000006070 0.000027607 -0.000075859 -0.000125183 0.000065745 -0.000007846 0.000101032 0.000021134 -0.000004430 -0.000003538 0.000033558 -0.000011239 0.000062592 -0.000001795 0.000001640 0.000011344 0.000002012 0.000044913 -0.000100044 0.000035974 -0.000000286 0.000010026 0.000013036 -0.000000024 0.000058914 0.000005124 0.000005358 -0.000002188 -0.000040765 -0.000017502 0.000030789 -0.000064950 0.000044617 -0.000015611 0.000005940 -0.000019960 0.000033157 -0.000003589 -0.000018573 0.000002382 -0.000002643 0.000001500 -0.000028594 -0.000034647 0.000009478 0.000008972 0.000049468 -0.000033038 0.000015133 -0.000031563 0.000000313 -0.000024476 -0.000039694 -0.000017026 -0.000028630 -0.000001833 -0.000021311 -0.000009475 -0.000021770 -0.000007403 -0.000006152 -0.000023165 0.000007406 -0.000011717 0.000001470 0.000010945 -0.000028168 -0.000033225 -0.000028083 0.000036887 0.000001001 -0.000024474 0.000014646 0.000014972 -0.000010512 0.000006717 -0.000017781 0.000005366 -0.000008231 -0.000003656 0.000009233 -0.000011719 -0.000005366 0.000000683 -0.000001954 -0.000002993 0.000005037 -0.000000266 0.000000676 0.000013866 0.000023274 -0.000020955 -0.000010371 -0.000009086 -0.000009220 0.000016519 -0.000002649 -0.000000771 -0.000029293 -0.000000088 0.000027876 0.000004929 -0.000001306 -0.000000633 0.000001281 -0.000018265 -0.000006396 -0.000007027 -0.000023626 0.000000445 0.000010157 -0.000009940 0.000015826 -0.000002689 0.000004280 0.000001718 -0.000027748 -0.000065326 320.25889999999976 AuxInfo=1/0/N:26,22,23,17,15,16,24,25,18,20,19,21,11,13,12,14,7,9,10,5,6,8,4,2,3,1/E:(2,3)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(20,21)/CRV:1.2,4.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,26.1/rA:54O1NNCC3C3CC3CCC3C3C3C3CCC2C3C3C3C3CCC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s4;s2;s3s9;s5;s6;s5;s6;s3;s3;s7;s11;s12;s13;s14;s15;s16;s18s20;s19s21;s17;s7;s7;s9;s9;s10;s10;s2;s11;s12;s13;s14;s15;s15;s16;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000216634 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C23H28N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.25889999999976 0 1 AuxInfo=1/0/N:26,22,23,17,15,16,24,25,18,20,19,21,11,13,12,14,7,9,10,5,6,8,4,2,3,1/E:(2,3)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(20,21)/CRV:1.2,4.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,26.1/rA:54O1NNCC3C3CC3CCC3C3C3C3CCC2C3C3C3C3CCC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s4;s2;s3s9;s5;s6;s5;s6;s3;s3;s7;s11;s12;s13;s14;s15;s16;s18s20;s19s21;s17;s7;s7;s9;s9;s10;s10;s2;s11;s12;s13;s14;s15;s15;s16;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31974.inp" -scrdir="/scratch/" chk=000216634-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 000216634 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000252 0.000072 0.105199 0.023499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.374397e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2261.5640423324 316 736 316 94 94 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 54 54 54 1.00e+00 60 F C23H28N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.25889999999976 AuxInfo=1/0/N:26,22,23,17,15,16,24,25,18,20,19,21,11,13,12,14,7,9,10,5,6,8,4,2,3,1/E:(2,3)(5,6)(7,8)(9,10,11,12)(13,14,15,16)(20,21)/CRV:1.2,4.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.3,21.3,22.3,26.1/rA:54O1NNCC3C3CC3CCC3C3C3C3CCC2C3C3C3C3CCC3C3C2HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s2s4;s2;s3s9;s5;s6;s5;s6;s3;s3;s7;s11;s12;s13;s14;s15;s16;s18s20;s19s21;s17;s7;s7;s9;s9;s10;s10;s2;s11;s12;s13;s14;s15;s15;s16;s16;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2508088 0.1181234 0.1077810 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= 22578 NPrTT= 114156 LenC2= 19083 LenP2D= 58081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 6.53D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 304 304 304 304 304 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1075.96476229122 -1076.11443080974 -0.149668518515 -1076.18948691718 -0.075056107445 -1075.26972962849 0.919757288696 -1076.35558777485 -1.085858146364 -1076.42581292696 -0.070225152110 -1076.43359238970 -0.007779462740 -1076.43409202914 -0.000499639441 -1076.43435613182 -0.000264102681 -1076.43440335418 -0.000047222354 -1076.43456823255 -0.000164878373 -1076.43457095031 -0.000002717760 -1076.43455965333 0.000011296980 -1076.43457737480 -0.000017721474 -1076.43457792310 -0.000000548302 -1076.43457793031 -0.000000007211 -1076.43457793064 -0.000000000330 -1076.43457793079 -0.000000000146 -1076.43457793075 0.000000000038 -1076.43457793 19 1.070701641145e+03 -7.025042409294e+03 2.616342147885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322546 IEndB= 322546 NGot= 939524096 MDV= 939318363 LenX= 939318363 LenY= 939218066 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523236 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= 720000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 4.63D+02 7.38D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.39D+02 2.34D+00. 162 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 8.33D-01 7.21D-02. 162 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 3.13D-04 1.20D-03. 93 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 5.47D-08 2.06D-05. 9 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 3.76D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 2.19D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 753 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.870 9.875 279.592 17.038 -7.887 233.057 423.552 35.429 520.924 39.364 -9.466 423.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10780.800S 2017-11-22T06:19:52.000+01:00 -18.72748 -14.02335 -13.97936 -9.99661 -9.94539 -9.92604 -9.92563 -9.92419 -9.91843 -9.91526 -9.91504 -9.91450 -9.91434 -9.91388 -9.91202 -9.91109 -9.91058 -9.90964 -9.90433 -9.90373 -9.90260 -9.90239 -9.89825 -9.89729 -9.87988 -9.87636 -0.94284 -0.84258 -0.82552 -0.79527 -0.77462 -0.74488 -0.69736 -0.68366 -0.68121 -0.67756 -0.67543 -0.67034 -0.64826 -0.63604 -0.60135 -0.57078 -0.56346 -0.55297 -0.54841 -0.53978 -0.53035 -0.51670 -0.49287 -0.48087 -0.47789 -0.46444 -0.44512 -0.43380 -0.42584 -0.42064 -0.41724 -0.40868 -0.40397 -0.39718 -0.39531 -0.39356 -0.38119 -0.37512 -0.37287 -0.36833 -0.36544 -0.36183 -0.35565 -0.35262 -0.34346 -0.33558 -0.33105 -0.32617 -0.32026 -0.31886 -0.31526 -0.31311 -0.30629 -0.30250 -0.29889 -0.29647 -0.29046 -0.28937 -0.28043 -0.24028 -0.23959 -0.23671 -0.22913 -0.22257 -0.21821 -0.21358 -0.19497 -0.15194 -0.05177 -0.04785 -0.03996 -0.03262 -0.02245 0.00886 0.01562 0.06624 0.08090 0.08318 0.08855 0.09183 0.09374 0.09749 0.09916 0.10245 0.10840 0.11030 0.11420 0.12074 0.12423 0.13045 0.13212 0.13402 0.13731 0.13946 0.14209 0.14592 0.14979 0.15424 0.15550 0.15960 0.16740 0.17260 0.17348 0.17718 0.18239 0.18273 0.18829 0.19124 0.19275 0.19370 0.20093 0.20442 0.21017 0.21092 0.21467 0.21771 0.22774 0.23118 0.23181 0.23714 0.23924 0.25171 0.25405 0.25659 0.25812 0.26539 0.27100 0.27408 0.28070 0.28136 0.28667 0.29281 0.29457 0.30725 0.31302 0.31689 0.31857 0.32078 0.32589 0.32986 0.34017 0.34452 0.34943 0.35127 0.35822 0.35828 0.36652 0.36815 0.36930 0.37127 0.37796 0.38249 0.38742 0.39682 0.39945 0.40391 0.40564 0.40700 0.41228 0.41452 0.41840 0.42292 0.42616 0.43029 0.43440 0.43778 0.44464 0.45277 0.45875 0.46704 0.46871 0.47599 0.48671 0.49137 0.50300 0.50637 0.51169 0.51541 0.52437 0.54496 0.55254 0.56361 0.57780 0.57921 0.59380 0.59982 0.60647 0.61450 0.62124 0.62574 0.63928 0.64914 0.65302 0.65832 0.67321 0.68485 0.71142 0.71536 0.72393 0.73991 0.74845 0.76633 0.77562 0.79358 0.81769 0.83863 0.85299 0.85715 0.87027 0.87907 0.88723 0.90851 0.90950 0.91679 0.92114 0.93637 0.94383 0.94823 0.94963 0.96268 0.96357 0.97509 0.97917 0.98245 0.99258 1.00575 1.01490 1.02313 1.04686 1.05791 1.06238 1.06468 1.07877 1.08695 1.08985 1.10051 1.11666 1.12568 1.12916 1.14035 1.14711 1.16013 1.17670 1.18629 1.20281 1.21602 1.23175 1.23973 1.25669 1.25969 1.29589 1.31718 1.32646 1.37408 1.37846 1.38632 1.40325 1.43972 1.47170 1.50165 1.51565 1.54099 1.56410 1.79866 22.29227 22.39289 22.43263 22.49312 22.52789 22.55089 22.55446 22.56345 22.56702 22.57204 22.58842 22.63263 22.64679 22.65021 22.65458 22.66563 22.68144 22.68572 22.69669 22.76325 22.77193 22.78067 22.78742 31.52447 31.54059 41.60724 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.284038 -0.354780 -0.088832 -0.028177 0.289668 0.382754 -0.592394 0.175123 -0.395280 -0.345780 -0.378176 -0.399695 -0.392859 -0.369002 -0.317575 -0.382921 0.244813 -0.252935 -0.238647 -0.242658 -0.250415 -0.695688 -0.685218 -0.245148 -0.247845 -0.536995 0.288018 0.252390 0.246764 0.228632 0.222601 0.200079 0.337169 0.255098 0.284252 0.271728 0.250816 0.226906 0.185596 0.210905 0.218154 0.228496 0.224549 0.230297 0.224937 0.227229 0.210832 0.212776 0.222141 0.214387 0.221466 0.230824 0.227717 0.277942 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 N C C C C C C C C C C C C C C C C C C C C C C C -0.284038 -0.017611 -0.088832 -0.028177 0.289668 0.382754 -0.051987 0.175123 0.080115 0.076901 -0.123077 -0.115443 -0.121131 -0.118185 0.094928 0.046137 0.244813 -0.024439 -0.014098 -0.012362 -0.025479 -0.044852 -0.027224 -0.014324 -0.020128 -0.259053 0.00000 -1.72216506e-01 -5.08356566e-01 -1.26618005e+00 2.64869955e+02 9.87467670e+00 2.79591512e+02 1.70375343e+01 -7.88723882e+00 2.33057280e+02 -10.5970 -7.5342 -0.7545 -0.0005 -0.0003 0.0001 10.0474 16.0132 19.8292 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5910 14.6581 19.7354 32.3054 38.3875 45.4390 55.7418 70.0272 78.3733 83.1558 95.0682 97.3588 115.9994 158.9494 165.9034 199.2719 204.5163 217.1687 232.4094 252.7214 264.5664 274.5119 278.6409 292.0989 299.2013 316.4590 334.1076 343.1956 356.2452 400.3930 400.9127 404.6780 406.8071 481.2737 488.7488 526.3389 532.0891 584.9732 596.6375 613.2170 616.9637 620.2541 625.6651 645.5489 651.7703 705.7866 707.1236 711.1357 731.4400 749.5732 765.6638 767.9751 769.2482 795.2495 802.0505 848.7020 857.0150 860.0003 887.6308 896.9746 923.2990 933.6408 962.0756 975.6331 981.1190 982.4521 988.8558 991.1288 991.9466 997.9100 998.2578 1010.6708 1023.2219 1031.4918 1035.4490 1050.8321 1063.8135 1073.1625 1074.5862 1087.3801 1089.8950 1098.6707 1116.1985 1167.6673 1173.0918 1174.0598 1176.9648 1187.8916 1198.9201 1200.6511 1204.4353 1226.0271 1251.5263 1260.1351 1280.8405 1301.4839 1309.2789 1322.7562 1324.9347 1327.6733 1336.2497 1341.1847 1369.7772 1371.2408 1373.4583 1376.1398 1378.7885 1387.0453 1432.7026 1433.8410 1436.4314 1442.9896 1456.7285 1466.0193 1472.2014 1476.4530 1479.0161 1481.3419 1482.5855 1484.0630 1489.2572 1499.6268 1583.7037 1587.8460 1592.8358 1607.3358 1610.2970 2136.2011 2866.4196 2906.3921 2977.5429 2982.3252 2987.6187 2996.5909 3021.5638 3025.1856 3030.8160 3037.4345 3056.2444 3071.9935 3076.0868 3081.2207 3088.2453 3094.2026 3117.7031 3122.0909 3127.3863 3130.7352 3140.2758 3143.2625 3157.5214 3158.2698 3169.6484 3172.9944 3425.5176 3533.9378 3.4218 4.1691 5.2810 3.8759 4.0001 3.5265 2.6566 4.3786 4.2473 3.9080 3.4954 3.1159 2.8691 4.6885 1.5796 2.5414 4.0672 1.3836 3.0620 4.0977 4.0559 2.7228 1.5846 3.0795 4.3690 4.0200 3.2481 3.9259 5.2069 2.4812 2.8941 2.8509 3.6420 3.5425 2.7523 3.2199 3.3033 2.4005 2.2319 3.3398 5.9263 4.9264 1.2477 1.6756 2.3906 2.1600 1.8518 2.7475 2.4212 2.7428 1.8638 1.7980 1.1731 1.7750 1.2235 2.4547 1.2540 1.2746 3.9696 2.0413 1.5636 1.5810 3.4090 2.4831 1.6005 1.5257 3.0682 3.9544 3.7415 1.3192 1.3931 4.5124 3.6138 2.3355 2.1780 2.5154 2.2779 2.4574 2.1398 2.1867 1.6209 1.8786 1.6761 2.7875 1.0879 1.0515 1.8528 2.4095 1.1322 1.1302 2.0564 2.2806 1.4427 1.4919 1.1623 1.1854 1.3544 1.2908 1.3453 1.3549 1.3364 1.2297 1.2860 5.5111 1.3117 7.2053 1.2656 1.2576 2.2452 2.1302 1.1173 1.1251 1.0651 1.0496 1.0656 1.0668 1.9949 1.0530 2.1499 1.8560 1.0852 1.0882 5.9263 5.9694 7.1232 5.9096 6.0015 6.0486 1.0719 1.0679 1.0352 1.0386 1.0584 1.0592 1.0917 1.0595 1.0871 1.1007 1.1004 1.0991 1.0985 1.1006 1.1004 1.1058 1.0854 1.0856 1.0878 1.0877 1.0937 1.0936 1.0984 1.0962 1.0986 1.0960 1.1583 1.0777 0.0001 0.0005 0.0012 0.0024 0.0035 0.0043 0.0049 0.0127 0.0154 0.0159 0.0186 0.0174 0.0227 0.0698 0.0256 0.0595 0.1002 0.0384 0.0974 0.1542 0.1673 0.1209 0.0725 0.1548 0.2304 0.2372 0.2136 0.2724 0.3893 0.2344 0.2741 0.2751 0.3551 0.4834 0.3874 0.5256 0.5510 0.4840 0.4681 0.7400 1.3291 1.1166 0.2878 0.4114 0.5983 0.6340 0.5455 0.8186 0.7632 0.9080 0.6438 0.6248 0.4090 0.6614 0.4637 1.0417 0.5427 0.5554 1.8427 0.9677 0.7853 0.8120 1.8591 1.3926 0.9077 0.8677 1.7677 2.2887 2.1691 0.7740 0.8179 2.7157 2.2292 1.4640 1.3758 1.6365 1.5188 1.6675 1.4558 1.5234 1.1344 1.3360 1.2303 2.2393 0.8821 0.8540 1.5122 2.0033 0.9588 0.9599 1.7576 2.0198 1.3314 1.3958 1.1235 1.1830 1.3680 1.3306 1.3914 1.4071 1.4060 1.3033 1.4217 6.1054 1.4578 8.0394 1.4176 1.4255 2.7153 2.5803 1.3583 1.3803 1.3317 1.3291 1.3608 1.3702 2.5711 1.3614 2.7842 2.4084 1.4181 1.4418 8.7575 8.8674 10.6480 8.9954 9.1690 16.2626 5.1888 5.3147 5.4074 5.4429 5.5661 5.6037 5.8723 5.7131 5.8834 5.9831 6.0558 6.1110 6.1240 6.1561 6.1833 6.2379 6.2160 6.2344 6.2684 6.2816 6.3547 6.3658 6.4521 6.4424 6.5028 6.5013 8.0077 7.9302 0.2602 0.3400 0.8897 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