Gaussian 09 GINC-KIMIK2027 CBGUSER 000226106 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.2408999999998 0 1 AuxInfo=1/0/N:19,11,9,7,5,4,25,24,6,21,23,22,20,18,8,16,15,13,10,12,17,14,3,2,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:50O1O1NCCCCCCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s3;s9;s10;s12;s1s12;s14;s15;s2s13s16;s10;s11;s13;s18s20;s15;s16;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s3;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1138.inp" -scrdir="/scratch/" chk=000226106.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 000226106 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 14 17 8 10 40 5 6 26 27 7 28 29 8 30 31 9 32 33 34 35 11 36 37 12 18 19 38 39 13 14 17 20 15 16 22 17 23 21 41 42 43 44 21 45 46 24 47 25 48 25 49 50 1.23 1.2151 1.4845 1.3712 1.0394 1.5348 1.5339 1.1077 1.1077 1.5346 1.1075 1.1075 1.5358 1.1092 1.1092 1.5345 1.1072 1.1072 1.115 1.1151 1.5353 1.107 1.107 1.4316 1.4401 1.527 1.1076 1.1076 1.4195 1.4624 1.506 1.3808 1.4979 1.4037 1.4002 1.4922 1.4002 1.3722 1.0868 1.096 1.0958 1.096 1.4172 1.0923 1.092 1.3997 1.0946 1.3995 1.0942 1.3971 1.0901 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 6 6 26 4 4 4 7 7 28 4 4 4 8 8 30 5 5 5 9 9 32 3 3 3 6 6 34 7 7 7 11 11 36 3 3 12 9 9 9 19 19 38 10 10 13 12 12 17 1 1 12 14 14 16 15 15 17 2 2 13 10 10 21 11 11 11 42 42 43 13 13 21 18 18 20 15 15 24 16 16 25 22 22 25 23 23 24 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 40 40 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 6 34 35 34 35 35 11 36 37 36 37 37 12 18 18 19 38 39 38 39 39 13 14 14 17 20 20 12 15 15 16 22 22 17 23 23 13 16 16 21 41 41 42 43 44 43 44 44 21 45 45 20 46 46 24 47 47 25 48 48 25 49 49 24 50 50 123.6011 117.0297 119.3692 111.172 109.731 109.7316 110.0612 110.0597 105.9521 111.3652 109.9628 109.9622 109.835 109.8328 105.7297 110.7077 109.9064 109.9074 110.2404 110.24 105.7236 111.3605 109.9365 109.9362 109.8202 109.8198 105.8186 109.7846 109.7134 109.7062 110.177 110.1788 107.2438 111.4753 109.998 109.9972 109.7572 109.7572 105.6942 120.473 120.4395 119.0875 111.6825 109.8779 109.8785 109.6934 109.6929 105.8487 118.1616 121.1725 120.6658 121.1273 121.8758 116.9969 122.66 118.6388 118.7013 121.2982 118.9478 119.7539 120.72 120.0333 119.2467 121.2148 121.2978 117.4874 120.4898 119.5616 119.9486 111.6384 111.1842 111.637 107.3934 107.3598 107.395 119.7175 120.3133 119.9692 120.6678 120.5143 118.8179 120.0907 119.1437 120.7656 119.9966 119.2473 120.7561 120.1036 119.7834 120.113 120.0218 119.8234 120.1548 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 40 40 40 8 8 40 40 6 6 6 26 26 26 27 27 27 5 5 5 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 7 7 7 36 36 36 37 37 37 3 3 18 18 3 3 12 12 9 9 9 38 38 38 39 39 39 10 10 14 14 10 10 13 13 12 12 20 20 12 12 17 17 1 1 12 12 14 14 22 22 14 14 16 16 15 15 23 23 15 15 17 17 10 10 41 41 13 13 45 45 15 15 47 47 16 16 48 48 22 22 49 49 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 8 8 8 8 8 8 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 15 15 15 15 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25 6 34 35 6 34 35 12 18 12 18 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 3 34 35 3 34 35 3 34 35 11 36 37 11 36 37 11 36 37 19 38 39 19 38 39 19 38 39 13 14 13 14 21 41 21 41 42 43 44 42 43 44 42 43 44 17 20 17 20 1 15 1 15 2 16 2 16 21 45 21 45 16 22 16 22 17 23 17 23 24 47 24 47 2 13 2 13 25 48 25 48 20 46 20 46 18 46 18 46 25 49 25 49 24 50 24 50 23 50 23 50 179.8749 58.6584 -58.911 -0.1252 -121.3416 121.089 -179.9908 0.011 0.0093 -179.9889 179.9821 -58.0301 57.9974 -58.0318 63.956 179.9835 57.9976 179.9854 -63.9871 179.9856 -57.9922 57.9633 58.1917 -179.7862 -63.8306 -58.2206 63.8015 179.7571 179.9863 58.0384 -58.0665 57.9245 -64.0234 179.8717 -57.9541 -179.902 63.9931 -179.9689 -59.0316 59.1015 58.2048 179.1422 -62.7248 -58.1417 62.7957 -179.0713 179.9953 -58.0171 58.0082 -57.9894 63.9982 -179.9765 57.9807 179.9683 -64.0064 179.9636 -58.0732 58.0006 57.837 179.8002 -64.126 -57.9108 64.0525 -179.8737 -179.995 0.0073 0.0032 -179.9945 179.9974 -0.0013 -0.0008 -179.9995 60.0199 179.9304 -60.158 -62.0495 57.861 177.7726 -177.9103 -57.9998 61.9118 179.9947 -0.0036 -0.0075 179.9941 -0.0137 179.9855 179.9886 -0.0121 -179.9833 0.0244 0.0151 -179.9772 0.0014 179.9993 -179.997 0.0009 -179.9859 0.0147 0.0148 -179.9846 0.0026 -179.9992 -179.998 0.0002 179.9988 -0.0014 -0.0006 179.9992 179.986 -0.0217 -0.0122 179.9801 0.0003 -179.9987 179.9985 -0.0005 -0.0014 180.0 179.9973 -0.0013 0.0011 179.9998 -179.9967 0.0019 0.0005 -179.9996 -179.9993 0.0006 -0.0005 -179.9999 179.9986 -0.0009 0.0 179.9995 -179.9998 -0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 300 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 14559 LenP2D= 44623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.44D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00299 0.00306 0.00308 0.00310 0.00318 0.00409 0.00575 0.00809 0.00947 0.01070 0.01132 0.01390 0.01507 0.01623 0.01639 0.01672 0.01730 0.01816 0.01908 0.01968 0.02074 0.02088 0.02090 0.02090 0.02091 0.02106 0.02107 0.02115 0.02147 0.02251 0.03409 0.03417 0.03433 0.03448 0.03475 0.03529 0.04250 0.04770 0.04773 0.04780 0.04793 0.04809 0.04869 0.05446 0.05485 0.05554 0.08226 0.08381 0.08394 0.08408 0.08417 0.08440 0.08958 0.12135 0.12243 0.12254 0.12259 0.12270 0.12288 0.12612 0.14063 0.15898 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16036 0.16063 0.21086 0.21896 0.21904 0.21908 0.21910 0.21943 0.21957 0.22000 0.22118 0.22342 0.22629 0.23520 0.23777 0.24510 0.24792 0.24988 0.25001 0.25001 0.25098 0.28803 0.28943 0.28993 0.29007 0.29048 0.29356 0.29644 0.31200 0.31302 0.31906 0.32071 0.32117 0.32685 0.32687 0.32846 0.32850 0.32856 0.32859 0.32866 0.32881 0.32901 0.32911 0.32918 0.33093 0.33782 0.34119 0.34133 0.34152 0.34285 0.34323 0.34491 0.34559 0.34613 0.34811 0.34829 0.35193 0.36838 0.37892 0.39336 0.40534 0.41511 0.41622 0.42292 0.44813 0.45602 0.45657 0.46531 0.46952 0.49237 0.50595 0.69812 0.75355 0.93421 RFO step: Lambda=-7.76444460D-07. 1 2 3 0.00155505 0.00000289 0.00000000 0.00000219 0.00000122 0.00000122 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 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 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2.17630 2.11069 1.99620 1.97278 1.90504 1.90523 1.91022 1.91025 1.85671 1.97413 1.90797 1.90815 1.90739 1.90746 1.85494 1.95885 1.91274 1.91270 1.90665 1.90654 1.86392 1.97885 1.90710 1.90717 1.90611 1.90628 1.85420 1.93010 1.92424 1.92422 1.90942 1.90953 1.86515 1.97642 1.90881 1.90898 1.90580 1.90584 1.85398 2.10334 2.11097 2.06887 1.97298 1.90483 1.90478 1.91162 1.91154 1.85430 2.07559 2.10525 2.10235 2.11755 2.11215 2.05349 2.13425 2.07622 2.07272 2.11651 2.08008 2.08659 2.10493 2.09239 2.08586 2.11760 2.11327 2.05231 2.10927 2.08487 2.08904 1.93773 1.94630 1.93764 1.88084 1.87763 1.88085 2.08988 2.06693 2.12638 2.11061 2.08270 2.08987 2.09889 2.06065 2.12365 2.09825 2.06095 2.12399 2.09702 2.09346 2.09271 2.09324 2.09590 2.09405 3.14100 1.02710 -1.02814 -0.00087 -2.11478 2.11317 3.14151 -0.00006 0.00019 -3.14138 3.14113 -1.01253 1.01139 -1.01194 1.11759 3.14151 1.01083 3.14036 -1.11891 3.13983 -1.02170 1.01833 1.01261 3.13427 -1.10888 -1.01588 1.10578 -3.13737 3.13947 1.00901 -1.01298 1.00961 -1.12085 3.14034 -1.01359 3.13914 1.11714 3.14107 -1.01944 1.01834 1.01594 3.13861 -1.10679 -1.01710 1.10557 -3.13983 3.14121 -1.01232 1.01138 -1.01096 1.11869 -3.14079 1.00998 3.13964 -1.11984 3.14025 -1.01103 1.00849 1.00892 3.14082 -1.12284 -1.01135 1.12055 3.14007 -3.14148 0.00027 0.00009 -3.14134 3.14157 0.00000 0.00000 -3.14157 1.04378 3.14147 -1.04407 -1.08431 1.01338 3.11102 -3.11144 -1.01374 1.08390 3.14113 -0.00013 -0.00062 3.14130 0.00158 3.14004 -3.13985 -0.00139 3.13824 0.00253 -0.00367 -3.13938 0.00008 3.14153 -3.14120 0.00026 3.14003 -0.00138 0.00146 -3.13995 0.00051 -3.14135 -3.14127 0.00006 3.14141 -0.00015 0.00000 -3.14156 -3.13818 -0.00245 0.00368 3.13941 -0.00008 -3.14153 3.14125 -0.00020 -0.00006 -3.14156 3.14151 0.00000 0.00002 3.14153 -3.14143 0.00008 -0.00003 -3.14158 3.14153 -0.00002 0.00005 -3.14153 3.14149 -0.00008 0.00001 3.14158 3.14156 -0.00005 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000028 0.007602 0.001555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.525672e-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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 18 18 19 19 19 20 20 21 22 22 23 23 24 24 25 14 17 8 10 40 5 6 26 27 7 28 29 8 30 31 9 32 33 34 35 11 36 37 12 18 19 38 39 13 14 17 20 15 16 22 17 23 21 41 42 43 44 21 45 46 24 47 25 48 25 49 50 1.2959 1.2743 1.4678 1.3718 1.04 1.5451 1.5443 1.1101 1.1101 1.5454 1.1099 1.1099 1.5411 1.1085 1.1085 1.5452 1.1104 1.1104 1.1114 1.1114 1.546 1.1103 1.1103 1.4541 1.437 1.5439 1.1093 1.1093 1.4359 1.4661 1.499 1.4079 1.4928 1.4243 1.4172 1.4917 1.4172 1.4002 1.0934 1.1065 1.1056 1.1065 1.4169 1.0935 1.0955 1.409 1.0941 1.4084 1.0946 1.4189 1.0954 1.0953 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 10 5 5 5 6 6 26 4 4 4 7 7 28 4 4 4 8 8 30 5 5 5 9 9 32 3 3 3 6 6 34 7 7 7 11 11 36 3 3 12 9 9 9 19 19 38 10 10 13 12 12 17 1 1 12 14 14 16 15 15 17 2 2 13 10 10 21 11 11 11 42 42 43 13 13 21 18 18 20 15 15 24 16 16 25 22 22 25 23 23 24 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 40 40 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 6 34 35 34 35 35 11 36 37 36 37 37 12 18 18 19 38 39 38 39 39 13 14 14 17 20 20 12 15 15 16 22 22 17 23 23 13 16 16 21 41 41 42 43 44 43 44 44 21 45 45 20 46 46 24 47 47 25 48 48 25 49 49 24 50 50 124.699 120.9314 114.3696 113.035 109.1519 109.1594 109.4464 109.4483 106.3816 113.1123 109.3193 109.326 109.2853 109.2885 106.2806 112.2428 109.5881 109.5865 109.2356 109.2319 106.8047 113.384 109.2677 109.2712 109.2128 109.22 106.2365 110.591 110.2585 110.2595 109.3966 109.4005 106.8555 113.2433 109.3669 109.3738 109.1939 109.1956 106.2266 120.5074 120.9619 118.5307 113.0462 109.1363 109.134 109.5261 109.5225 106.2475 118.9331 120.6101 120.4569 121.3302 121.0092 117.6606 122.2736 118.9754 118.7509 121.27 119.1792 119.5508 120.6014 119.884 119.5146 121.3319 121.0774 117.5905 120.8553 119.4585 119.6862 111.018 111.5147 111.014 107.7703 107.5792 107.7709 119.7454 118.4033 121.8513 120.9264 119.3201 119.7536 120.2603 118.0581 121.6816 120.2242 118.0729 121.7029 120.1487 119.9466 119.9047 119.932 120.0862 119.9818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 40 40 40 8 8 40 40 6 6 6 26 26 26 27 27 27 5 5 5 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 7 7 7 36 36 36 37 37 37 3 3 18 18 3 3 12 12 9 9 9 38 38 38 39 39 39 10 10 14 14 10 10 13 13 12 12 20 20 12 12 17 17 1 1 12 12 14 14 22 22 14 14 16 16 15 15 23 23 15 15 17 17 10 10 41 41 13 13 45 45 15 15 47 47 16 16 48 48 22 22 49 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 8 8 8 8 8 8 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 18 18 18 18 19 19 19 19 19 19 19 19 19 13 13 13 13 14 14 14 14 17 17 17 17 20 20 20 20 15 15 15 15 16 16 16 16 22 22 22 22 17 17 17 17 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 6 34 35 6 34 35 12 18 12 18 7 28 29 7 28 29 7 28 29 8 30 31 8 30 31 8 30 31 9 32 33 9 32 33 9 32 33 3 34 35 3 34 35 3 34 35 11 36 37 11 36 37 11 36 37 19 38 39 19 38 39 19 38 39 13 14 13 14 21 41 21 41 42 43 44 42 43 44 42 43 44 17 20 17 20 1 15 1 15 2 16 2 16 21 45 21 45 16 22 16 22 17 23 17 23 24 47 24 47 2 13 2 13 25 48 25 48 20 46 20 46 18 46 18 46 25 49 25 49 24 50 24 50 23 50 23 179.972 58.8523 -58.9028 -0.024 -121.1437 121.1012 179.9989 -0.0024 -0.0048 -180.0062 179.9891 -57.9958 57.9651 -57.9624 64.0527 180.0136 57.933 179.9481 -64.091 179.9381 -58.5058 58.3878 58.0549 179.6111 -63.4954 -58.1679 63.3883 -179.7181 179.9146 57.8447 -58.0038 57.8804 -64.1894 179.962 -58.0405 179.8897 64.0412 179.9883 -58.3824 58.3551 58.2306 179.8599 -63.4025 -58.2588 63.3705 -179.8919 179.9859 -57.9924 57.9572 -57.9137 64.108 -179.9425 57.8758 179.8975 -64.1529 179.9418 -57.9114 57.8012 57.8236 179.9703 -64.317 -57.93 64.2168 179.9294 -180.0088 -0.0173 -0.0075 -180.016 180.007 0.0071 0.0057 -179.9942 59.8004 179.9929 -59.8166 -62.1279 58.0646 178.2551 -178.2769 -58.0844 62.1061 180.0127 0.0041 0.0212 180.0125 -0.0358 180.0549 -180.0444 0.0464 180.0942 -0.0846 0.1026 -180.0762 0.0014 180.0027 -180.007 -0.0056 180.0382 0.0318 -0.0495 -180.0559 -0.0159 -180.0082 -180.0095 -0.0018 180.0072 0.0063 0.0009 -180.0 -180.0971 0.0812 -0.1047 180.0736 0.0014 -180.0016 180.009 0.006 -0.0002 -180.0012 179.9996 -0.0014 -0.0034 179.9976 -180.0048 -0.0038 0.0003 -180.0002 180.0013 0.0007 -0.0001 -180.001 180.003 0.0021 -0.0008 180.0001 179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2408999999998 AuxInfo=1/0/N:19,11,9,7,5,4,25,24,6,21,23,22,20,18,8,16,15,13,10,12,17,14,3,2,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:50O1O1NCCCCCCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s3;s9;s10;s12;s1s12;s14;s15;s2s13s16;s10;s11;s13;s18s20;s15;s16;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s3;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.388335 0.000000 2.619054 6.050091 0.000000 5.814415 9.841035 3.831131 0.000000 6.544311 11.050149 5.002458 1.534776 0.000000 4.280722 8.519187 2.470934 1.533875 2.531561 0.000000 8.046345 12.363628 6.327724 2.535071 1.534588 3.897122 0.000000 3.976710 7.337745 1.484457 2.525324 3.891945 1.535761 5.060390 0.000000 8.954691 13.584483 7.537225 3.899605 2.534772 5.066332 1.534499 6.387551 0.000000 2.873432 4.820520 1.371154 5.028328 6.302868 3.785244 7.558995 2.517241 8.831891 0.000000 10.419196 14.892323 8.848041 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6.667689 2.842555 7.797749 4.208063 5.228823 4.890370 6.353834 7.078458 6.634632 2.927276 9.177722 5.254820 4.261286 7.252660 8.479371 8.617646 9.163196 3.118015 2.560538 4.773054 4.429419 2.527755 3.092919 5.433832 5.136190 1.785107 0.000000 8.856308 13.797655 7.718753 4.254059 2.813971 5.280719 2.181289 6.674921 1.110259 9.042833 2.179746 10.091234 11.443268 9.941823 11.250022 12.475109 12.613231 9.586635 2.803267 11.841490 10.977807 11.403101 13.701482 12.728971 13.819783 4.442138 4.785515 2.586197 3.139040 5.470101 5.170827 2.535754 3.096147 6.793927 7.024993 0.000000 8.855581 13.798976 7.719694 4.254879 2.813803 5.281162 2.181378 6.676280 1.110259 9.044278 2.179769 10.092285 11.444771 9.941945 11.249735 12.475378 12.614464 9.588902 2.804130 11.843666 10.980349 11.401833 13.701377 12.727470 13.818872 4.785481 4.444689 3.136640 2.587432 5.172961 5.467855 3.096149 2.536267 7.025135 6.797416 1.776023 0.000000 10.701319 15.184872 9.086481 5.274562 4.249905 6.680517 2.807232 7.795994 2.178296 10.295560 1.109313 11.530906 12.774182 11.649724 13.055006 14.165157 14.082839 10.519749 2.181520 12.921903 11.855535 13.397244 15.474368 14.769294 15.755492 5.450426 5.152806 4.785088 4.443650 6.811891 7.039420 3.130151 2.577145 7.915741 7.713310 3.093461 2.532963 0.000000 10.701453 15.182857 9.084896 5.273008 4.249443 6.679445 2.806336 7.793921 2.178271 10.293424 1.109319 11.529223 12.771998 11.649040 13.054740 14.164315 14.080977 10.516641 2.181478 12.918929 11.852103 13.397968 15.473912 14.770273 15.755878 5.150735 5.448299 4.443652 4.785327 7.039467 6.810853 2.576367 3.128349 7.710402 7.913451 2.533590 3.093461 1.774758 0.000000 1.750375 6.242909 1.039995 4.131081 5.076524 2.603240 6.535967 2.192110 7.625458 2.034901 9.041665 2.557428 3.983372 2.424464 3.878212 4.940065 5.025618 3.347112 10.185893 4.764123 4.501793 4.538680 6.259950 5.942194 6.681865 4.561197 4.561089 5.065025 5.064683 2.573600 2.574182 6.813700 6.814188 2.922958 2.922775 7.621054 7.621234 9.240814 9.240044 0.000000 5.014537 6.151906 2.689842 4.818051 6.337380 4.129120 7.279878 2.597412 8.753935 2.192248 9.802760 3.477927 3.928489 4.722727 6.013625 6.297576 5.426250 1.093437 11.239286 3.437655 2.161651 7.226733 7.689647 8.458552 8.662133 4.703312 4.705293 6.698143 6.699659 4.656413 4.655856 7.200546 7.203756 2.384241 2.385065 9.021307 9.023914 9.742900 9.739348 3.715075 0.000000 11.428228 16.412524 10.316965 6.724238 5.320604 7.859972 4.285064 9.225020 2.845039 11.635014 2.198491 12.702504 14.051683 12.539113 13.826870 15.072994 15.228279 12.119463 1.106506 14.417971 13.504629 13.914284 16.281906 15.211749 16.348595 7.069220 6.842826 5.500506 5.206563 7.792064 7.990817 4.813948 4.473241 9.478037 9.310518 3.166100 2.619154 2.548213 3.108334 10.225794 11.487776 0.000000 12.492527 17.270720 11.132761 7.356550 6.099040 8.665556 4.779306 9.917605 3.540308 12.404044 2.204058 13.570181 14.871470 13.542048 14.890263 16.083404 16.124277 12.735187 1.105580 15.112564 14.095916 15.080403 17.342803 16.412458 17.498134 7.454756 7.455805 6.267387 6.268745 8.793916 8.792170 4.934979 4.935272 9.989302 9.990695 3.819658 3.820228 2.529096 2.529168 11.163010 12.000691 1.787006 0.000000 11.428487 16.410718 10.315625 6.723037 5.320305 7.859123 4.284479 9.223291 2.845103 11.633162 2.198437 12.701042 14.049746 12.538587 13.826747 15.072310 15.226627 12.116758 1.106502 14.415316 13.501600 13.915148 16.281597 15.212877 16.349122 6.839395 7.069356 5.204474 5.502914 7.993073 7.789073 4.471495 4.813890 9.306189 9.478003 2.618299 3.167602 3.108320 2.547958 10.225192 11.484731 1.785573 1.787009 0.000000 5.836582 2.448840 5.330570 8.825114 10.226286 7.706422 11.391095 6.284441 12.774261 3.958756 13.963587 3.453173 2.154660 4.672679 4.915521 4.131738 2.649316 3.449692 15.328382 1.093497 2.199683 6.312171 5.073074 6.956280 6.429029 8.821772 8.823348 10.404985 10.406322 7.933871 7.933362 11.384549 11.387304 6.282935 6.283638 12.920827 12.923199 13.956719 13.953514 5.835963 4.350636 15.492362 16.166989 15.489479 0.000000 6.208479 4.884652 4.600857 7.295865 8.810847 6.521539 9.747413 4.981876 11.229789 3.455326 12.251702 3.946161 3.434374 5.412200 6.260364 5.969084 4.666005 2.159431 13.703314 2.179096 1.095527 7.655232 7.175452 8.619690 8.411477 7.142066 7.144156 9.135976 9.137735 6.946646 6.945958 9.628629 9.632144 4.758572 4.759434 11.489443 11.492446 12.156752 12.152735 5.464666 2.478218 13.955942 14.442942 13.952399 2.537732 0.000000 2.444176 5.814950 5.054339 8.005271 8.512822 6.484538 10.058000 6.369957 10.785725 5.122886 12.316689 4.138654 4.930198 2.681047 2.159724 3.435047 4.690789 6.489188 13.168036 6.322324 6.981456 1.094141 3.923170 2.191265 3.453579 8.518210 8.516733 8.224979 8.223020 6.096602 6.098397 10.469296 10.467898 7.002301 7.001160 10.563283 10.561455 12.649530 12.650794 4.178165 7.308435 13.029562 14.239735 13.030974 7.020700 8.075458 0.000000 5.820290 2.499642 7.347015 11.164001 12.172830 9.678909 13.631402 8.782641 14.702344 6.396412 16.138219 4.965809 4.174879 4.700608 3.438441 2.160226 2.687813 7.007238 17.242103 5.088511 6.456468 3.923579 1.094610 3.451739 2.191331 11.432202 11.432157 12.074028 12.073750 9.546938 9.547557 13.848915 13.849491 9.121750 9.121409 14.623976 14.624242 16.318683 16.317835 7.098987 8.100486 17.219205 18.242614 17.218510 4.924155 7.249542 5.017167 0.000000 4.872455 6.164069 7.412502 10.532108 11.030338 9.006122 12.575696 8.797001 13.255619 7.216639 14.794244 5.967018 6.263152 4.682727 3.442649 3.925162 5.416832 8.448539 15.586315 7.643370 8.623280 2.173933 3.438943 1.095399 2.182459 11.024318 11.022656 10.711609 10.709465 8.607437 8.609347 12.989087 12.987412 9.379374 9.378047 12.994836 12.992697 15.141631 15.143259 6.622349 9.392226 15.407767 16.669990 15.409569 8.050741 9.673676 2.530490 4.359922 0.000000 6.142939 4.920901 8.319782 11.886675 12.634300 10.344355 14.162960 9.784485 15.024990 7.711148 16.534168 6.277406 5.984371 5.423668 3.931057 3.442631 4.686617 8.655681 17.465050 7.169833 8.418424 3.441801 2.174763 2.183169 1.095253 12.275873 12.274867 12.405872 12.404530 10.057522 10.058913 14.488832 14.488107 10.253329 10.252346 14.836739 14.835644 16.809311 16.809894 7.770518 9.714530 17.346829 18.521813 17.347558 7.232514 9.342814 4.361099 2.532702 2.512389 0.000000 0.4732022 0.0613845 0.0544855 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= 275 275 275 275 275 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 14483 LenP2D= 44319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.43D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 275 275 275 275 275 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1056.67941987526 -1056.84734250137 -0.167922626104 -1057.00843936239 -0.161096861023 -1056.06731828371 0.941121078679 -1057.07520794895 -1.007889665240 -1057.15925262170 -0.084044672752 -1057.16379880937 -0.004546187666 -1057.16511085813 -0.001312048765 -1057.16518257681 -0.000071718674 -1057.16519965703 -0.000017080225 -1057.16502321290 0.000176444135 -1057.16502963480 -0.000006421907 -1057.16502659475 0.000003040051 -1057.16503025131 -0.000003656559 -1057.16503037536 -0.000000124050 -1057.16503037850 -0.000000003139 -1057.16503037864 -0.000000000141 -1057.16503037867 -0.000000000027 -1057.16503037871 -0.000000000044 -1057.16503038 19 1.052728595768e+03 -6.359819355135e+03 2.299935196419e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.50362990e+00 -1.18667146e-01 -1.99825450e-04 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.064997034 -0.048372956 -0.000166129 -0.066244316 0.045876984 0.000125037 0.018203261 0.000688484 0.000007532 -0.001374545 -0.004605879 -0.000010386 0.000833802 0.005541696 0.000005704 -0.003033116 0.003293696 0.000001135 -0.001044155 -0.006130997 -0.000004584 -0.011677636 -0.002314503 -0.000013891 0.002346709 0.005506527 0.000002327 0.010832563 -0.002075821 -0.000025399 0.000956286 -0.000775615 -0.000006109 -0.003983437 0.000632340 0.000007632 -0.012666244 -0.015334984 -0.000037624 -0.055385249 0.036755672 0.000125077 0.009707314 0.005418134 0.000009787 -0.000589781 0.009887848 0.000013875 0.059615492 -0.039059625 -0.000089298 0.016491856 -0.014374923 -0.000044072 0.006171863 0.000936009 0.000007577 0.001377769 0.022744373 0.000054505 -0.018760292 0.011283443 0.000041970 0.007190175 -0.010741339 -0.000029941 -0.012251376 0.001766953 0.000010579 0.005909294 -0.011091210 -0.000029559 -0.013129479 0.001705484 0.000012415 -0.000064186 -0.000222333 0.001609215 -0.000058191 -0.000216857 -0.001609805 -0.000019455 0.000319495 0.001825131 -0.000018705 0.000314299 -0.001831935 -0.000360002 0.001932575 -0.001034348 -0.000363764 0.001935404 0.001039567 -0.000038528 -0.000000533 0.002018871 -0.000036280 0.000001307 -0.002016566 0.000876821 -0.001690797 -0.002166874 0.000886531 -0.001665525 0.002169397 -0.000025012 -0.000019596 0.002197582 -0.000018290 -0.000016470 -0.002190798 -0.000851946 0.000160960 -0.001229717 -0.000850610 0.000161024 0.001224216 -0.008808350 0.007998495 0.000031919 0.004047078 0.001308456 -0.000005999 -0.001300206 -0.003571155 -0.005702977 0.006783143 0.001797754 0.000003336 -0.001303430 -0.003561975 0.005704947 -0.002123836 -0.002037120 -0.000004853 0.001547462 0.002317673 0.000004450 0.000610881 0.001525344 0.000003177 0.000710232 0.001449074 0.000002371 -0.000407386 -0.003661698 -0.000007443 -0.003307764 -0.001717592 -0.000001025 0.066244316 0.013296036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1057.18037472716 -1057.18041855522 -0.000043828059 -1057.18033952067 0.000079034543 -1057.18042492026 -0.000085399590 -1057.18042895774 -0.000004037478 -1057.18028772347 0.000141234266 -1057.18029230977 -0.000004586296 -1057.18029014240 0.000002167368 -1057.18029248378 -0.000002341376 -1057.18029257449 -0.000000090715 -1057.18029257749 -0.000000002998 -1057.18029257775 -0.000000000258 -1057.18029257780 -0.000000000056 -1057.18029257779 0.000000000011 -1057.18029258 14 1.051721730649e+03 -6.324997646215e+03 2.283080807039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.35469 1.15912 0.83110 0.81956 0.75260 0.94241 1.02574 1.14465 0.07718 0.21170 0.44903 1.17430 0.81422 0.72299 0.62046 0.85552 0.88109 0.91769 0.04645 0.13911 0.19094 1.17431 0.81422 0.72337 0.62156 0.86007 0.87523 0.91726 0.05107 0.13513 0.20702 1.17428 0.81419 0.72100 0.64285 0.86163 0.87374 0.92808 0.08004 0.12841 0.22044 1.17431 0.81422 0.72371 0.61896 0.85891 0.87803 0.91466 0.05190 0.13828 0.19808 1.17431 0.81424 0.73055 0.63633 0.78517 0.90331 0.94781 0.04101 0.13578 0.21051 1.17432 0.81423 0.72481 0.61265 0.85942 0.87564 0.91467 0.04226 0.13584 0.19999 1.17440 0.81386 0.76577 0.34353 0.87864 0.92290 0.76423 -0.07179 -0.07432 0.18034 1.17431 0.81428 0.72447 0.60721 0.85405 0.87819 0.91661 0.06015 0.12974 0.19695 1.17423 0.81375 0.73719 0.51789 0.90129 0.89960 0.83637 -0.12685 -0.05960 0.25667 1.17435 0.81371 0.75156 0.49546 0.90213 0.93175 0.77033 -0.28673 -0.11573 0.22710 1.17453 0.81363 0.78036 0.38171 0.87839 0.91232 0.70516 0.07732 0.19549 0.19051 1.17435 0.81371 0.75259 0.48756 0.90763 0.92892 0.77125 -0.24475 -0.10262 0.22506 1.17434 0.81371 0.75162 0.49070 0.92723 0.90766 0.77623 -0.21731 -0.11299 0.22651 1.17456 0.81360 0.78369 0.40156 0.88656 0.91562 0.68477 0.16196 0.25487 0.19174 1.17432 0.81406 0.74952 0.54717 0.94593 0.90076 0.78357 0.10994 0.07252 0.26957 1.17426 0.81436 0.72493 0.68451 0.89416 0.88860 0.91621 0.18710 0.17878 0.23300 1.17434 0.81400 0.75074 0.57379 0.94946 0.92261 0.75006 0.16718 0.11169 0.22152 1.17442 0.81405 0.75529 0.55173 0.92084 0.94929 0.73108 -0.05342 0.14404 0.23704 1.17438 0.81397 0.75520 0.56130 0.95534 0.92477 0.73062 0.14412 0.10562 0.21862 1.17439 0.81396 0.75575 0.56373 0.94592 0.93518 0.72744 0.16207 0.08580 0.21475 1.17443 0.81411 0.75717 0.53820 0.91527 0.94657 0.73674 -0.04880 0.15385 0.24054 1.17442 0.81412 0.75667 0.53885 0.93797 0.92265 0.74013 0.10302 0.00087 0.24095 0.51341 0.29409 0.51341 0.29399 0.51345 0.29222 0.51345 0.29214 0.51231 0.27158 0.51231 0.27161 0.51353 0.29709 0.51354 0.29701 0.51327 0.26793 0.51326 0.26789 0.51343 0.29772 0.51343 0.29766 0.51416 0.29094 0.51416 0.29098 0.46304 0.14991 0.51713 0.22962 0.51088 0.27895 0.51135 0.27270 0.51089 0.27896 0.50973 0.19812 0.51562 0.25083 0.51005 0.19853 0.50999 0.19985 0.51529 0.24775 0.51519 0.24684 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 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.305911 -0.197769 -0.413098 -0.362774 -0.379238 -0.444668 -0.371061 -0.379027 -0.353835 0.302419 -0.355960 0.049454 0.336072 -0.109413 0.286315 0.262301 -0.268936 -0.367381 -0.695918 -0.435404 -0.224353 -0.383940 -0.378990 -0.228073 -0.229641 0.192501 0.192599 0.194331 0.194409 0.216117 0.216083 0.189373 0.189458 0.218810 0.218850 0.188847 0.188910 0.194904 0.194859 0.387054 0.253247 0.210163 0.215954 0.210156 0.292146 0.233554 0.291418 0.290152 0.236967 0.237967 0.00000 1.49152075e+00 -6.75901918e-02 -3.18684481e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7911 -0.1718 -0.0008 3.7950 -149.3753 -137.3007 -152.4303 18.3851 0.0322 0.0387 -3.0065 9.0681 -6.0615 18.3851 0.0322 0.0387 -110.5812 9.5672 0.1426 -89.1219 -102.2143 -0.2473 -29.4959 1.4980 -0.0192 -0.1388 -22925.6724 -2642.6040 -214.0704 944.7123 -1.7147 288.2714 -1.4030 -3.1811 -2.9475 -4197.8537 -3876.8596 -579.3552 0.1320 -0.4438 13.6055 0 -1057.1802926 8.159E-9 6.909E-5 -2.2352847,6.7418758,-4.5065911,13.6688586,0.0239538,0.0287461 C01 [X(C22H25N1O2)] 1.4915208 -0.0675902 -0.0003187 @ 0.000133814 -0.000098812 0.000078861 0.000189022 -0.000120696 0.000144125 -0.000015992 0.000013179 0.000008011 -0.000019247 -0.000020569 -0.000000639 0.000007813 0.000023060 0.000000712 -0.000007867 0.000055710 -0.000002343 0.000001624 -0.000021470 -0.000002595 0.000077921 0.000017004 -0.000000026 0.000003723 0.000024664 0.000002109 0.000009209 -0.000040100 -0.000001797 0.000004282 -0.000037457 -0.000002040 0.000123197 -0.000165867 0.000042397 -0.000020145 0.000224168 0.000140275 -0.000175728 0.000221639 -0.000156818 0.000073935 -0.000106454 0.000038481 -0.000047160 -0.000019677 0.000138610 -0.000233426 0.000137720 -0.000403697 -0.000043254 0.000067774 -0.000000891 -0.000042724 0.000022539 0.000001602 -0.000142132 -0.000163595 0.000004790 0.000152009 -0.000006358 -0.000006310 0.000050863 0.000038503 -0.000003882 0.000004667 0.000079809 0.000007657 -0.000030691 -0.000003645 -0.000001197 -0.000000738 -0.000030013 -0.000007237 0.000002548 0.000000193 0.000004771 0.000002966 -0.000001972 -0.000004188 -0.000000762 -0.000003449 0.000006932 -0.000001098 -0.000003931 -0.000006402 -0.000004590 -0.000012698 0.000000947 -0.000003131 -0.000014739 0.000000041 -0.000000499 -0.000000378 0.000006419 0.000000813 -0.000003546 -0.000005875 -0.000012952 -0.000013781 -0.000002771 -0.000016850 -0.000014287 0.000005276 -0.000001034 -0.000005111 0.000006234 -0.000000199 -0.000007607 -0.000005937 0.000001196 0.000001923 -0.000003152 0.000000471 0.000004349 0.000003324 -0.000047346 -0.000003816 -0.000020776 0.000012636 -0.000004799 0.000001305 0.000006221 -0.000012718 -0.000012764 0.000022659 -0.000003199 -0.000000011 0.000004144 -0.000010258 0.000012833 0.000025698 0.000027553 -0.000001669 -0.000015498 0.000013019 0.000000094 -0.000008760 -0.000000365 -0.000002104 -0.000004362 -0.000008491 -0.000001691 -0.000007098 -0.000006908 0.000001611 -0.000008145 -0.000006039 -0.000000602 310.2408999999998 AuxInfo=1/0/N:19,11,9,7,5,4,25,24,6,21,23,22,20,18,8,16,15,13,10,12,17,14,3,2,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:50O1O1NCCCCCCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s3;s9;s10;s12;s1s12;s14;s15;s2s13s16;s10;s11;s13;s18s20;s15;s16;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s3;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000226106 EM64L-G09RevD.01 9-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:19,11,9,7,5,4,25,24,6,21,23,22,20,18,8,16,15,13,10,12,17,14,3,2,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:50O1O1NCCCCCCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s3;s9;s10;s12;s1s12;s14;s15;s2s13s16;s10;s11;s13;s18s20;s15;s16;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s3;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27441.inp" -scrdir="/scratch/" chk=000226106-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 000226106 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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| 0.000405 0.000073 0.041882 0.012837 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.275029e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1933.0148074225 300 700 300 90 90 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:19,11,9,7,5,4,25,24,6,21,23,22,20,18,8,16,15,13,10,12,17,14,3,2,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:50O1O1NCCCCCCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s3;s9;s10;s12;s1s12;s14;s15;s2s13s16;s10;s11;s13;s18s20;s15;s16;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s3;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.528060 0.000000 2.615430 6.137962 0.000000 5.764163 9.959545 3.852069 0.000000 6.508538 11.183390 5.050577 1.545068 0.000000 4.220074 8.608107 2.473945 1.544281 2.576685 0.000000 8.027317 12.523875 6.394357 2.578769 1.545402 3.959190 0.000000 3.934818 7.424618 1.467808 2.561520 3.946838 1.541066 5.140269 0.000000 8.962276 13.765507 7.633426 3.963306 2.582885 5.159568 1.545168 6.490754 0.000000 2.902658 4.909204 1.371815 5.062091 6.357655 3.794124 7.636559 2.515719 8.934674 0.000000 10.443254 15.096350 8.960889 5.160031 3.965473 6.504926 2.581271 7.721502 1.545967 10.216019 0.000000 2.420273 3.717123 2.453897 6.305149 7.475161 4.904869 8.845659 3.837430 10.055127 1.454112 11.406901 0.000000 3.711254 2.420191 3.747238 7.545085 8.797483 6.221060 10.114329 5.004951 11.380174 2.489281 12.690486 1.435903 0.000000 1.295898 4.232793 2.898137 6.546994 7.479518 5.026832 8.955646 4.361004 10.001810 2.536713 11.443407 1.466088 2.519008 0.000000 2.404602 3.692267 4.389168 8.009269 8.873226 6.477255 10.372894 5.853428 11.355880 3.886893 12.824828 2.546236 2.912843 1.492805 0.000000 3.702199 2.410711 5.230176 9.020443 10.012770 7.525672 11.474499 6.683299 12.543097 4.392148 13.978103 2.938078 2.558045 2.542481 1.424256 0.000000 4.253799 1.274279 5.011685 8.860691 10.026577 7.460814 11.404409 6.365773 12.603294 3.877825 13.964592 2.558751 1.499001 2.958529 2.533163 1.491738 0.000000 4.335742 5.086228 2.444397 5.422468 6.877369 4.459325 7.967931 2.946776 9.385329 1.436975 10.531136 2.485030 2.835131 3.834910 5.030442 5.226447 4.333188 0.000000 11.467310 16.342251 10.210682 6.503767 5.160159 7.736840 3.960605 9.051195 2.577274 11.508726 1.543889 12.630669 13.957327 12.543190 13.869626 15.085655 15.176490 11.919818 0.000000 4.893328 2.819677 4.237265 7.761678 9.146818 6.618189 10.333866 5.211432 11.701953 2.865458 12.910691 2.475272 1.407902 3.812949 4.320196 3.832192 2.487704 2.451020 14.261531 0.000000 5.133045 4.236391 3.720385 6.809477 8.274823 5.855046 9.340172 4.346945 10.772602 2.467670 11.892778 2.850635 2.443211 4.316677 5.194995 5.001071 3.797476 1.400222 13.297449 1.416900 0.000000 2.813451 4.864906 5.269176 8.569453 9.225181 7.026990 10.762254 6.681385 11.588065 5.045788 13.102413 3.835390 4.329932 2.509966 1.417225 2.455208 3.826748 6.302898 14.023293 5.737402 6.579790 0.000000 4.863845 2.851211 6.619170 10.373242 11.305760 8.860795 12.790199 8.079399 13.805908 5.809320 15.265130 4.355252 3.857619 3.835861 2.459315 1.417175 2.513289 6.609743 16.326271 4.999347 6.271718 2.829327 0.000000 4.222268 5.091013 6.642865 9.977225 10.609275 8.435248 12.149739 8.070514 12.939717 6.309989 14.462576 4.996897 5.196309 3.808349 2.450762 2.829765 4.321448 7.481182 15.345789 6.565930 7.581550 1.408969 2.447685 0.000000 5.072904 4.258915 7.224570 10.802940 11.575890 9.262008 13.099407 8.689236 13.989467 6.632528 15.490672 5.207641 5.007730 4.328460 2.835811 2.449751 3.809332 7.614171 16.449073 6.257398 7.450818 2.450882 1.408363 1.418943 0.000000 6.229733 10.101637 4.146725 1.110125 2.178313 2.181439 2.805052 2.790411 4.247311 5.230482 5.273920 6.536206 7.693699 6.910941 8.382414 9.316804 9.054417 5.408922 6.678571 7.788290 6.751935 9.023459 10.687915 10.426434 11.188760 0.000000 6.228899 10.102334 4.147220 1.110122 2.178408 2.181461 2.804938 2.791334 4.248169 5.231415 5.274392 6.536821 7.694661 6.910861 8.381996 9.316796 9.055214 5.410548 6.679922 7.789746 6.753703 9.022343 10.687604 10.425164 11.187877 1.777607 0.000000 6.357230 11.218945 5.173943 2.180340 1.109931 2.805694 2.180193 4.238245 2.811741 6.504441 4.254157 7.519327 8.874822 7.394673 8.733064 9.923298 10.034959 7.145700 5.278465 9.320760 8.536486 8.987557 11.173917 10.347145 11.366207 2.533368 3.094579 0.000000 6.356074 11.219450 5.174217 2.180423 1.109926 2.805557 2.180231 4.238846 2.813041 6.505119 4.254889 7.519715 8.875554 7.394335 8.732368 9.923049 10.035525 7.146979 5.280218 9.321965 8.537945 8.986058 11.173349 10.345478 11.365003 3.094569 2.533836 1.776124 0.000000 3.976372 8.646161 2.708798 2.182085 2.813152 1.108535 4.253895 2.174710 5.286895 4.027008 6.692835 4.964019 6.321954 4.892731 6.277061 7.398923 7.464484 4.854874 7.825977 6.848391 6.211243 6.706018 8.684769 8.097119 8.991946 3.097827 2.535899 3.138433 2.585537 0.000000 3.977726 8.646272 2.708962 2.182065 2.812201 1.108537 4.253368 2.174663 5.285262 4.026887 6.691704 4.964061 6.321773 4.893261 6.277932 7.399469 7.464347 4.854417 7.823864 6.847957 6.210691 6.707499 8.685593 8.098722 8.993237 2.536570 3.097832 2.584641 3.136631 1.779958 0.000000 8.365896 12.633642 6.573262 2.806137 2.180293 4.246646 1.110373 5.255164 2.179377 7.745940 2.808665 9.008711 10.222235 9.222522 10.661186 11.706059 11.552268 7.954944 4.247781 10.350041 9.294322 11.125185 13.043947 12.519294 13.417009 2.574373 3.127469 2.535950 3.095751 4.787071 4.444649 0.000000 8.365491 12.635271 6.574558 2.807438 2.180334 4.247415 1.110367 5.256988 2.179466 7.747771 2.808479 9.010100 10.224087 9.222964 10.661226 11.706642 11.553832 7.957701 4.248310 10.352610 9.297330 11.124297 13.044163 12.518193 13.416455 3.129788 2.575667 3.095753 2.535036 4.444749 4.787293 1.776317 0.000000 4.589085 7.615955 2.125862 2.791877 4.233785 2.178905 5.256630 1.111373 6.666488 2.842223 7.796936 4.207860 5.228410 4.890551 6.354330 7.078708 6.634234 2.926574 9.176028 5.254179 4.260526 7.253626 8.479879 8.618746 9.164085 2.559706 3.119755 4.427570 4.773073 3.092908 2.527419 5.134061 5.436388 0.000000 4.588298 7.616036 2.125883 2.791724 4.234357 2.178962 5.256895 1.111382 6.667689 2.842556 7.797749 4.208063 5.228824 4.890370 6.353833 7.078458 6.634633 2.927276 9.177722 5.254820 4.261286 7.252661 8.479371 8.617646 9.163197 3.118015 2.560538 4.773054 4.429420 2.527756 3.092919 5.433831 5.136190 1.785107 0.000000 8.856308 13.797656 7.718753 4.254059 2.813971 5.280719 2.181289 6.674921 1.110258 9.042833 2.179746 10.091233 11.443268 9.941823 11.250022 12.475109 12.613231 9.586635 2.803266 11.841490 10.977807 11.403101 13.701481 12.728971 13.819784 4.442138 4.785515 2.586197 3.139040 5.470100 5.170827 2.535754 3.096146 6.793927 7.024993 0.000000 8.855581 13.798977 7.719693 4.254879 2.813803 5.281162 2.181377 6.676280 1.110259 9.044278 2.179769 10.092284 11.444771 9.941945 11.249735 12.475377 12.614464 9.588902 2.804130 11.843665 10.980349 11.401834 13.701377 12.727469 13.818872 4.785481 4.444689 3.136639 2.587431 5.172960 5.467855 3.096149 2.536267 7.025135 6.797415 1.776023 0.000000 10.701320 15.184873 9.086481 5.274563 4.249906 6.680518 2.807232 7.795995 2.178296 10.295561 1.109313 11.530906 12.774182 11.649724 13.055006 14.165158 14.082840 10.519749 2.181520 12.921903 11.855536 13.397245 15.474368 14.769294 15.755493 5.450427 5.152806 4.785089 4.443649 6.811891 7.039420 3.130151 2.577146 7.915742 7.713310 3.093461 2.532963 0.000000 10.701453 15.182858 9.084896 5.273008 4.249443 6.679445 2.806336 7.793921 2.178272 10.293425 1.109319 11.529223 12.771998 11.649040 13.054740 14.164315 14.080977 10.516641 2.181479 12.918928 11.852103 13.397969 15.473912 14.770273 15.755878 5.150735 5.448299 4.443652 4.785327 7.039467 6.810853 2.576367 3.128349 7.710402 7.913451 2.533590 3.093462 1.774759 0.000000 1.750375 6.242910 1.039996 4.131081 5.076524 2.603240 6.535967 2.192109 7.625458 2.034902 9.041664 2.557428 3.983373 2.424464 3.878212 4.940066 5.025618 3.347112 10.185892 4.764123 4.501793 4.538680 6.259950 5.942194 6.681866 4.561197 4.561089 5.065025 5.064683 2.573600 2.574182 6.813700 6.814188 2.922958 2.922776 7.621054 7.621234 9.240815 9.240044 0.000000 5.014536 6.151907 2.689841 4.818051 6.337379 4.129119 7.279877 2.597412 8.753934 2.192248 9.802760 3.477927 3.928490 4.722727 6.013625 6.297576 5.426250 1.093437 11.239286 3.437655 2.161651 7.226733 7.689647 8.458552 8.662134 4.703312 4.705292 6.698143 6.699659 4.656412 4.655856 7.200545 7.203756 2.384240 2.385065 9.021307 9.023914 9.742900 9.739348 3.715075 0.000000 11.428228 16.412525 10.316965 6.724238 5.320604 7.859972 4.285064 9.225020 2.845039 11.635014 2.198491 12.702503 14.051683 12.539113 13.826869 15.072994 15.228279 12.119462 1.106506 14.417971 13.504629 13.914284 16.281905 15.211749 16.348595 7.069220 6.842826 5.500506 5.206563 7.792064 7.990817 4.813948 4.473241 9.478038 9.310518 3.166099 2.619154 2.548212 3.108335 10.225794 11.487776 0.000000 12.492526 17.270720 11.132760 7.356550 6.099040 8.665556 4.779306 9.917605 3.540307 12.404044 2.204058 13.570180 14.871470 13.542048 14.890262 16.083404 16.124277 12.735187 1.105580 15.112563 14.095916 15.080403 17.342803 16.412458 17.498134 7.454756 7.455805 6.267386 6.268744 8.793915 8.792170 4.934979 4.935271 9.989302 9.990694 3.819658 3.820228 2.529096 2.529168 11.163009 12.000690 1.787006 0.000000 11.428487 16.410718 10.315624 6.723037 5.320305 7.859123 4.284479 9.223291 2.845103 11.633162 2.198437 12.701041 14.049746 12.538587 13.826746 15.072310 15.226627 12.116758 1.106501 14.415315 13.501600 13.915148 16.281596 15.212877 16.349122 6.839395 7.069356 5.204474 5.502913 7.993072 7.789073 4.471495 4.813890 9.306189 9.478002 2.618299 3.167602 3.108319 2.547958 10.225191 11.484731 1.785573 1.787008 0.000000 5.836582 2.448841 5.330570 8.825114 10.226286 7.706421 11.391095 6.284441 12.774262 3.958756 13.963586 3.453174 2.154660 4.672679 4.915521 4.131739 2.649316 3.449692 15.328382 1.093497 2.199682 6.312171 5.073074 6.956280 6.429030 8.821772 8.823348 10.404985 10.406322 7.933871 7.933362 11.384548 11.387303 6.282934 6.283638 12.920827 12.923199 13.956719 13.953514 5.835963 4.350636 15.492362 16.166989 15.489478 0.000000 6.208479 4.884652 4.600857 7.295865 8.810846 6.521538 9.747413 4.981875 11.229789 3.455326 12.251702 3.946161 3.434373 5.412199 6.260363 5.969083 4.666004 2.159431 13.703314 2.179095 1.095527 7.655232 7.175451 8.619689 8.411477 7.142066 7.144156 9.135976 9.137735 6.946646 6.945958 9.628629 9.632144 4.758572 4.759434 11.489443 11.492446 12.156752 12.152735 5.464666 2.478218 13.955942 14.442941 13.952399 2.537731 0.000000 2.444176 5.814950 5.054339 8.005271 8.512821 6.484537 10.058000 6.369957 10.785725 5.122886 12.316689 4.138653 4.930198 2.681047 2.159724 3.435047 4.690789 6.489188 13.168036 6.322324 6.981455 1.094141 3.923169 2.191265 3.453579 8.518210 8.516733 8.224979 8.223021 6.096602 6.098397 10.469296 10.467898 7.002301 7.001161 10.563283 10.561454 12.649531 12.650794 4.178165 7.308434 13.029561 14.239734 13.030974 7.020701 8.075458 0.000000 5.820290 2.499641 7.347014 11.164000 12.172830 9.678908 13.631401 8.782641 14.702344 6.396411 16.138218 4.965809 4.174878 4.700607 3.438440 2.160226 2.687812 7.007237 17.242102 5.088510 6.456468 3.923578 1.094610 3.451740 2.191332 11.432201 11.432157 12.074028 12.073750 9.546938 9.547557 13.848914 13.849491 9.121749 9.121409 14.623976 14.624242 16.318683 16.317834 7.098987 8.100486 17.219204 18.242613 17.218510 4.924154 7.249541 5.017167 0.000000 4.872455 6.164069 7.412502 10.532107 11.030337 9.006122 12.575696 8.797000 13.255619 7.216639 14.794244 5.967017 6.263152 4.682727 3.442649 3.925162 5.416832 8.448538 15.586314 7.643370 8.623279 2.173932 3.438943 1.095399 2.182459 11.024318 11.022656 10.711608 10.709465 8.607437 8.609347 12.989087 12.987412 9.379374 9.378047 12.994836 12.992696 15.141631 15.143259 6.622348 9.392225 15.407766 16.669990 15.409569 8.050742 9.673676 2.530490 4.359922 0.000000 6.142939 4.920901 8.319782 11.886675 12.634300 10.344354 14.162960 9.784484 15.024990 7.711147 16.534167 6.277405 5.984371 5.423668 3.931057 3.442631 4.686617 8.655681 17.465050 7.169833 8.418424 3.441800 2.174763 2.183169 1.095253 12.275873 12.274867 12.405872 12.404530 10.057522 10.058913 14.488831 14.488107 10.253329 10.252346 14.836739 14.835643 16.809311 16.809894 7.770518 9.714529 17.346829 18.521813 17.347558 7.232514 9.342813 4.361098 2.532703 2.512389 0.000000 C22H25NO2 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 0 310.2408999999998 AuxInfo=1/0/N:19,11,9,7,5,4,25,24,6,21,23,22,20,18,8,16,15,13,10,12,17,14,3,2,1/CRV:7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1/rA:50O1O1NCCCCCCC3CC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s6;s7;s3;s9;s10;s12;s1s12;s14;s15;s2s13s16;s10;s11;s13;s18s20;s15;s16;s22;s23s24;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s3;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4732022 0.0613845 0.0544855 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= 20100 NPrTT= 102075 LenC2= 14483 LenP2D= 44319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.43D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 275 275 275 275 275 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1056.71456238361 -1056.86625522759 -0.151692843976 -1056.95653542308 -0.090280195493 -1056.26103522195 0.695500201129 -1057.12341002341 -0.862374801458 -1057.17485965906 -0.051449635651 -1057.17953178633 -0.004672127267 -1057.18031666167 -0.000784875341 -1057.18041088715 -0.000094225475 -1057.18043482366 -0.000023936518 -1057.18026570450 0.000169119166 -1057.18027003419 -0.000004329695 -1057.18026423660 0.000005797593 -1057.18027207361 -0.000007837005 -1057.18027233505 -0.000000261443 -1057.18027234010 -0.000000005051 -1057.18027234021 -0.000000000108 -1057.18027234030 -0.000000000088 -1057.18027234031 -0.000000000016 -1057.18027234 19 1.051721763903e+03 -6.324997657796e+03 2.283080814130e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 939524096 MDV= 939338287 LenX= 939338287 LenY= 939247846 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523292 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= 590000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 1.26D+03 2.24D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 5.49D+02 4.97D+00. 150 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 1.33D+00 1.19D-01. 149 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 8.96D-04 3.05D-03. 91 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 1.71D-07 4.43D-05. 16 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 1.41D-11 2.94D-07. 2 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 4.76D-15 8.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.77D-14 Solved reduced A of dimension 708 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.434 -39.115 315.103 -0.048 -0.028 130.840 735.912 -55.644 708.367 -0.184 -0.109 219.570 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5862.700S Sat Dec 9 01:31:24 2017 -18.75548 -18.75299 -14.01989 -9.98998 -9.98957 -9.96845 -9.94166 -9.92993 -9.92868 -9.92800 -9.92644 -9.92397 -9.92331 -9.92245 -9.91928 -9.91819 -9.91738 -9.91014 -9.90502 -9.89964 -9.89330 -9.89020 -9.88931 -9.88780 -9.88019 -0.94647 -0.94433 -0.86909 -0.79943 -0.78407 -0.73833 -0.72839 -0.71768 -0.69552 -0.69255 -0.68962 -0.66711 -0.63337 -0.61530 -0.59736 -0.58602 -0.57358 -0.54384 -0.54206 -0.52447 -0.51773 -0.51214 -0.49448 -0.48992 -0.45857 -0.44209 -0.44138 -0.43478 -0.42497 -0.42148 -0.41588 -0.40760 -0.39799 -0.38986 -0.38928 -0.38354 -0.37890 -0.37400 -0.36637 -0.36344 -0.36229 -0.34933 -0.34911 -0.34252 -0.33944 -0.33363 -0.32575 -0.32431 -0.31777 -0.31554 -0.31202 -0.30807 -0.29740 -0.29628 -0.28272 -0.28199 -0.27507 -0.27276 -0.26732 -0.24457 -0.23980 -0.23844 -0.21567 -0.20547 -0.18734 -0.13106 -0.08228 -0.05327 -0.03492 0.00914 0.01513 0.07139 0.07752 0.08289 0.08596 0.09134 0.09261 0.10011 0.10681 0.11142 0.11735 0.12202 0.12487 0.13239 0.13434 0.14025 0.14348 0.14756 0.15082 0.15415 0.15640 0.15704 0.15933 0.16531 0.17674 0.18242 0.18416 0.18423 0.19081 0.19162 0.19553 0.19563 0.19597 0.20313 0.20637 0.20775 0.22074 0.22266 0.22394 0.22876 0.23669 0.23802 0.24236 0.24586 0.25080 0.25762 0.26373 0.26493 0.27276 0.27749 0.28201 0.28539 0.28979 0.29425 0.29641 0.29745 0.30194 0.30340 0.30974 0.30981 0.31810 0.32061 0.32401 0.32728 0.34221 0.34309 0.35055 0.35322 0.35412 0.35479 0.36132 0.36428 0.36923 0.37071 0.37390 0.37882 0.37896 0.38542 0.38875 0.39699 0.39993 0.40392 0.41249 0.41646 0.42514 0.42600 0.43120 0.43451 0.44525 0.46330 0.47110 0.47758 0.48164 0.48588 0.49226 0.49421 0.50203 0.50548 0.50646 0.51457 0.52078 0.52768 0.52929 0.54299 0.55086 0.56947 0.56992 0.58858 0.59855 0.60367 0.61348 0.62791 0.63668 0.64638 0.65590 0.67656 0.68285 0.69447 0.73757 0.75443 0.77447 0.78030 0.80761 0.83066 0.83578 0.84655 0.85451 0.86713 0.88456 0.90225 0.91375 0.92159 0.93659 0.94390 0.94814 0.95703 0.96827 0.97099 0.97326 0.98791 0.99585 1.00557 1.00758 1.00823 1.02504 1.03966 1.04027 1.04179 1.06477 1.08308 1.08890 1.09259 1.10319 1.10888 1.12490 1.13052 1.13649 1.15741 1.16123 1.16317 1.16390 1.18343 1.19010 1.20686 1.21726 1.22831 1.23713 1.23799 1.26103 1.28854 1.30083 1.32444 1.38412 1.42075 1.46208 1.48418 1.50484 1.56511 1.66521 1.73607 22.23889 22.43941 22.48629 22.49889 22.54145 22.56600 22.57013 22.58020 22.59851 22.61375 22.62442 22.64338 22.64768 22.66560 22.67814 22.68530 22.69058 22.71075 22.72097 22.74262 22.78112 22.79031 31.54545 41.54046 41.57165 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 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.305916 -0.197773 -0.413071 -0.362773 -0.379235 -0.444672 -0.371065 -0.379019 -0.353828 0.302429 -0.355982 0.049457 0.336067 -0.109403 0.286321 0.262299 -0.268941 -0.367384 -0.695909 -0.435410 -0.224355 -0.383944 -0.378979 -0.228066 -0.229642 0.192501 0.192598 0.194330 0.194409 0.216119 0.216084 0.189374 0.189459 0.218800 0.218841 0.188846 0.188909 0.194908 0.194863 0.387050 0.253237 0.210163 0.215954 0.210156 0.292142 0.233552 0.291413 0.290154 0.236964 0.237968 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.305916 -0.197773 -0.026021 0.022326 0.009503 -0.012469 0.007767 0.058622 0.023928 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -51.6328 12.9829 20.1749 21.9958 49.9159 59.0904 71.4764 77.6568 92.7262 118.9131 125.1389 133.4742 140.6529 161.4577 173.6180 174.8722 207.5148 227.1507 232.7060 283.7933 284.4325 324.6690 328.7948 353.1999 397.6527 410.7628 421.4701 425.4507 436.0050 464.9110 479.5182 490.9590 510.3779 548.9417 599.9139 623.2783 660.6606 665.7790 686.1589 717.2002 717.7313 725.3561 733.4789 747.8098 777.4484 788.7558 798.6708 809.0226 832.8352 859.5505 863.1096 866.9393 888.1694 907.1826 914.6509 938.6041 945.1568 980.5218 992.0304 993.2227 997.3731 1010.0314 1013.7901 1018.6647 1034.8624 1049.6405 1069.8610 1076.4692 1081.1558 1081.9826 1085.1855 1109.8550 1131.3962 1151.9671 1160.8698 1168.6948 1182.2776 1188.8529 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